Entering Gaussian System, Link 0=g09 Input=006-t-stilbene-S0-MP2.com Output=006-t-stilbene-S0-MP2.log Initial command: /cm/shared/apps/Gaussian/g09/l1.exe "/home-3/lmonter3@jhu.edu/scratch/8911784/Gau-108218.inp" -scrdir="/home-3/lmonter3@jhu.edu/scratch/8911784/" Entering Link 1 = /cm/shared/apps/Gaussian/g09/l1.exe PID= 108219. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Sep-2016 ****************************************** %nproc=48 Will use up to 48 processors via shared memory. %chk=006-t-stilbene-S0-MP2 --------------------- #4-31G** MP2 opt freq --------------------- 1/18=20,19=15,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,7=101,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,7=101,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------- Name: t-Stilbene S0 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 0. 0. 1.4599 C 1.16048 0. 2.1299 C 2.42478 0. 1.39995 C 2.42478 0. 0.05995 C 1.16039 0. -0.66995 C 3.68916 0. -0.67008 C 4.84956 0. -0.00015 H -0.93522 0. -0.53995 H -0.93522 0. 1.99985 H 1.16048 0. 3.2099 H 3.36009 0. 1.93994 H 1.16039 0. -1.74995 H 3.68914 0. -1.75008 C 6.12609 0. -0.87031 C 6.08863 0. -2.20969 C 7.41032 0.00001 -0.176 C 8.55161 0.00001 -0.87818 C 8.51079 0.00001 -2.33751 C 7.33212 0. -2.97475 H 5.13867 0. -2.72327 H 7.44051 0.00001 0.90358 H 9.50156 0.00002 -0.36459 H 9.43063 0.00001 -2.90345 H 7.30192 0. -4.05432 H 4.92162 0.00001 1.14479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 estimate D2E/DX2 ! ! R2 R(1,6) 1.3399 estimate D2E/DX2 ! ! R3 R(1,9) 1.0799 estimate D2E/DX2 ! ! R4 R(2,3) 1.34 estimate D2E/DX2 ! ! R5 R(2,10) 1.0799 estimate D2E/DX2 ! ! R6 R(3,4) 1.4599 estimate D2E/DX2 ! ! R7 R(3,11) 1.08 estimate D2E/DX2 ! ! R8 R(4,5) 1.34 estimate D2E/DX2 ! ! R9 R(4,12) 1.08 estimate D2E/DX2 ! ! R10 R(5,6) 1.4599 estimate D2E/DX2 ! ! R11 R(5,7) 1.46 estimate D2E/DX2 ! ! R12 R(6,13) 1.08 estimate D2E/DX2 ! ! R13 R(7,8) 1.3399 estimate D2E/DX2 ! ! R14 R(7,14) 1.08 estimate D2E/DX2 ! ! R15 R(8,15) 1.5449 estimate D2E/DX2 ! ! R16 R(8,26) 1.1472 estimate D2E/DX2 ! ! R17 R(15,16) 1.3399 estimate D2E/DX2 ! ! R18 R(15,17) 1.4599 estimate D2E/DX2 ! ! R19 R(16,20) 1.46 estimate D2E/DX2 ! ! R20 R(16,21) 1.0799 estimate D2E/DX2 ! ! R21 R(17,18) 1.34 estimate D2E/DX2 ! ! R22 R(17,22) 1.08 estimate D2E/DX2 ! ! R23 R(18,19) 1.4599 estimate D2E/DX2 ! ! R24 R(18,23) 1.0799 estimate D2E/DX2 ! ! R25 R(19,20) 1.3399 estimate D2E/DX2 ! ! R26 R(19,24) 1.08 estimate D2E/DX2 ! ! R27 R(20,25) 1.08 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9999 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,9) 120.0001 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.9999 estimate D2E/DX2 ! ! A5 A(1,2,10) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,10) 120.0001 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,11) 119.9999 estimate D2E/DX2 ! ! A9 A(4,3,11) 120.0001 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.9999 estimate D2E/DX2 ! ! A11 A(3,4,12) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,12) 120.0001 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.9967 estimate D2E/DX2 ! ! A14 A(4,5,7) 120.0008 estimate D2E/DX2 ! ! A15 A(6,5,7) 120.0025 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0036 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.9999 estimate D2E/DX2 ! ! A18 A(5,6,13) 119.9965 estimate D2E/DX2 ! ! A19 A(5,7,8) 120.0 estimate D2E/DX2 ! ! A20 A(5,7,14) 119.9999 estimate D2E/DX2 ! ! A21 A(8,7,14) 120.0001 estimate D2E/DX2 ! ! A22 A(7,8,15) 115.7202 estimate D2E/DX2 ! ! A23 A(7,8,26) 123.6001 estimate D2E/DX2 ! ! A24 A(15,8,26) 120.6797 estimate D2E/DX2 ! ! A25 A(8,15,16) 122.6785 estimate D2E/DX2 ! ! A26 A(8,15,17) 117.3214 estimate D2E/DX2 ! ! A27 A(16,15,17) 120.0001 estimate D2E/DX2 ! ! A28 A(15,16,20) 119.9997 estimate D2E/DX2 ! ! A29 A(15,16,21) 119.9999 estimate D2E/DX2 ! ! A30 A(20,16,21) 120.0004 estimate D2E/DX2 ! ! A31 A(15,17,18) 120.0 estimate D2E/DX2 ! ! A32 A(15,17,22) 119.9999 estimate D2E/DX2 ! ! A33 A(18,17,22) 120.0001 estimate D2E/DX2 ! ! A34 A(17,18,19) 119.9999 estimate D2E/DX2 ! ! A35 A(17,18,23) 120.0 estimate D2E/DX2 ! ! A36 A(19,18,23) 120.0001 estimate D2E/DX2 ! ! A37 A(18,19,20) 119.9997 estimate D2E/DX2 ! ! A38 A(18,19,24) 120.0002 estimate D2E/DX2 ! ! A39 A(20,19,24) 120.0001 estimate D2E/DX2 ! ! A40 A(16,20,19) 120.0006 estimate D2E/DX2 ! ! A41 A(16,20,25) 119.9997 estimate D2E/DX2 ! ! A42 A(19,20,25) 119.9997 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,10) 179.9999 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 179.9999 estimate D2E/DX2 ! ! D4 D(9,1,2,10) -0.0002 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.9999 estimate D2E/DX2 ! ! D7 D(9,1,6,5) -179.9999 estimate D2E/DX2 ! ! D8 D(9,1,6,13) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,11) 179.9999 estimate D2E/DX2 ! ! D11 D(10,2,3,4) -179.9999 estimate D2E/DX2 ! ! D12 D(10,2,3,11) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,12) 179.9999 estimate D2E/DX2 ! ! D15 D(11,3,4,5) -179.9999 estimate D2E/DX2 ! ! D16 D(11,3,4,12) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,7) 179.9999 estimate D2E/DX2 ! ! D19 D(12,4,5,6) -179.9999 estimate D2E/DX2 ! ! D20 D(12,4,5,7) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,13) -179.9999 estimate D2E/DX2 ! ! D23 D(7,5,6,1) -179.9999 estimate D2E/DX2 ! ! D24 D(7,5,6,13) 0.0002 estimate D2E/DX2 ! ! D25 D(4,5,7,8) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,7,14) 179.9999 estimate D2E/DX2 ! ! D27 D(6,5,7,8) 179.9999 estimate D2E/DX2 ! ! D28 D(6,5,7,14) -0.0002 estimate D2E/DX2 ! ! D29 D(5,7,8,15) 179.9999 estimate D2E/DX2 ! ! D30 D(5,7,8,26) -0.0002 estimate D2E/DX2 ! ! D31 D(14,7,8,15) 0.0 estimate D2E/DX2 ! ! D32 D(14,7,8,26) 179.9999 estimate D2E/DX2 ! ! D33 D(7,8,15,16) 0.0 estimate D2E/DX2 ! ! D34 D(7,8,15,17) 179.9999 estimate D2E/DX2 ! ! D35 D(26,8,15,16) -179.9999 estimate D2E/DX2 ! ! D36 D(26,8,15,17) 0.0 estimate D2E/DX2 ! ! D37 D(8,15,16,20) 179.9999 estimate D2E/DX2 ! ! D38 D(8,15,16,21) -0.0002 estimate D2E/DX2 ! ! D39 D(17,15,16,20) 0.0 estimate D2E/DX2 ! ! D40 D(17,15,16,21) 179.9999 estimate D2E/DX2 ! ! D41 D(8,15,17,18) -179.9999 estimate D2E/DX2 ! ! D42 D(8,15,17,22) 0.0 estimate D2E/DX2 ! ! D43 D(16,15,17,18) 0.0 estimate D2E/DX2 ! ! D44 D(16,15,17,22) 179.9999 estimate D2E/DX2 ! ! D45 D(15,16,20,19) 0.0 estimate D2E/DX2 ! ! D46 D(15,16,20,25) -179.9999 estimate D2E/DX2 ! ! D47 D(21,16,20,19) -179.9999 estimate D2E/DX2 ! ! D48 D(21,16,20,25) 0.0002 estimate D2E/DX2 ! ! D49 D(15,17,18,19) 0.0 estimate D2E/DX2 ! ! D50 D(15,17,18,23) 179.9999 estimate D2E/DX2 ! ! D51 D(22,17,18,19) -179.9999 estimate D2E/DX2 ! ! D52 D(22,17,18,23) 0.0 estimate D2E/DX2 ! ! D53 D(17,18,19,20) 0.0 estimate D2E/DX2 ! ! D54 D(17,18,19,24) 179.9999 estimate D2E/DX2 ! ! D55 D(23,18,19,20) -179.9999 estimate D2E/DX2 ! ! D56 D(23,18,19,24) 0.0 estimate D2E/DX2 ! ! D57 D(18,19,20,16) 0.0 estimate D2E/DX2 ! ! D58 D(18,19,20,25) 179.9999 estimate D2E/DX2 ! ! D59 D(24,19,20,16) -179.9999 estimate D2E/DX2 ! ! D60 D(24,19,20,25) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 139 maximum allowed number of steps= 156. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.459900 3 6 0 1.160475 0.000000 2.129898 4 6 0 2.424784 0.000000 1.399946 5 6 0 2.424780 0.000000 0.059946 6 6 0 1.160389 0.000000 -0.669948 7 6 0 3.689164 0.000002 -0.670076 8 6 0 4.849563 0.000004 -0.000147 9 1 0 -0.935221 -0.000002 -0.539950 10 1 0 -0.935221 0.000002 1.999850 11 1 0 1.160475 0.000002 3.209898 12 1 0 3.360093 0.000002 1.939944 13 1 0 1.160389 -0.000002 -1.749948 14 1 0 3.689143 0.000001 -1.750076 15 6 0 6.126094 0.000004 -0.870310 16 6 0 6.088628 0.000002 -2.209686 17 6 0 7.410320 0.000008 -0.175996 18 6 0 8.551607 0.000010 -0.878181 19 6 0 8.510786 0.000008 -2.337510 20 6 0 7.332115 0.000004 -2.974745 21 1 0 5.138674 -0.000003 -2.723273 22 1 0 7.440515 0.000012 0.903582 23 1 0 9.501559 0.000015 -0.364591 24 1 0 9.430626 0.000011 -2.903455 25 1 0 7.301917 0.000004 -4.054323 26 1 0 4.921618 0.000008 1.144788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459900 0.000000 3 C 2.425524 1.340000 0.000000 4 C 2.799898 2.425526 1.459900 0.000000 5 C 2.425521 2.799898 2.425524 1.340000 0.000000 6 C 1.339900 2.425439 2.799846 2.425522 1.459942 7 C 3.749524 4.259898 3.772814 2.425623 1.460000 8 C 4.849563 5.064583 4.259866 2.799966 2.425528 9 H 1.079900 2.207722 3.394117 3.879798 3.413133 10 H 2.207722 1.079900 2.099727 3.413139 3.879798 11 H 3.413231 2.099808 1.080000 2.207805 3.394210 12 H 3.879898 3.394211 2.207804 1.080000 2.099811 13 H 2.099719 3.413155 3.879846 3.394190 2.207804 14 H 4.083203 4.890166 4.631238 3.394296 2.207894 15 C 6.187606 6.554305 5.801605 4.342091 3.816426 16 C 6.477199 7.108956 6.566482 5.143267 4.309874 17 C 7.412409 7.588741 6.661659 5.228686 4.991120 18 C 8.596580 8.865472 7.979810 6.536652 6.198233 19 C 8.825952 9.319538 8.601441 7.141987 6.541197 20 C 7.912587 8.568897 8.009153 6.574178 5.769861 21 H 5.815685 6.626078 6.275296 4.936206 3.887355 22 H 7.495180 7.461283 6.398652 5.040231 5.086189 23 H 9.508552 9.675143 8.706099 7.293444 7.089502 24 H 9.867459 10.391129 9.681427 8.221987 7.606814 25 H 8.351977 9.150117 8.715612 7.316794 6.380727 26 H 5.053006 4.931696 3.888012 2.509838 2.722331 6 7 8 9 10 6 C 0.000000 7 C 2.528775 0.000000 8 C 3.749486 1.339900 0.000000 9 H 2.099638 4.626215 5.809915 0.000000 10 H 3.394024 5.339798 6.120761 2.539800 0.000000 11 H 3.879846 4.631249 4.890169 4.295731 2.419950 12 H 3.413244 2.630683 2.445910 4.959798 4.295731 13 H 1.080000 2.749696 4.083113 2.419850 4.295645 14 H 2.749778 1.080000 2.099721 4.780078 5.953712 15 C 4.969746 2.445142 1.544900 7.069039 7.622335 16 C 5.163171 2.850934 2.533248 7.219590 8.188690 17 C 6.269420 3.753813 2.566787 8.353473 8.624520 18 C 7.394151 4.866894 3.804743 9.492855 9.913776 19 C 7.537181 5.101800 4.343710 9.615522 10.394216 20 C 6.588042 4.310753 3.874442 8.618415 9.648598 21 H 4.476930 2.513304 2.738431 6.454386 7.694160 22 H 6.474255 4.068050 2.744040 8.499219 8.447174 23 H 8.346758 5.820417 4.666250 10.438253 10.701259 24 H 8.566527 6.160549 5.423590 10.631883 11.467047 25 H 7.012301 4.950263 4.738184 8.955515 10.222693 26 H 4.176137 2.193782 1.147200 6.094334 5.918927 11 12 13 14 15 11 H 0.000000 12 H 2.539902 0.000000 13 H 4.959846 4.295812 0.000000 14 H 5.567361 3.704663 2.528755 0.000000 15 C 6.426933 3.943132 5.043014 2.590891 0.000000 16 C 7.325202 4.966320 4.949637 2.443106 1.339900 17 C 7.108082 4.569632 6.445073 4.040406 1.459900 18 C 8.446373 5.907084 7.442452 4.940016 2.425526 19 C 9.208735 6.695241 7.373843 4.857295 2.799898 20 C 8.737217 6.319109 6.292086 3.843314 2.425517 21 H 7.143430 4.990886 4.095622 1.745924 2.099636 22 H 6.690141 4.209975 6.817713 4.595072 2.207803 23 H 9.074726 6.559610 8.455433 5.975261 3.413139 24 H 10.284380 7.765944 8.350294 5.856185 3.879898 25 H 9.512424 7.174205 6.559612 4.285054 3.394186 26 H 4.290790 1.752323 4.746193 3.146305 2.347634 16 17 18 19 20 16 C 0.000000 17 C 2.425441 0.000000 18 C 2.799852 1.340000 0.000000 19 C 2.425528 2.425524 1.459900 0.000000 20 C 1.459992 2.799842 2.425437 1.339900 0.000000 21 H 1.079900 3.413062 3.879752 3.394105 2.207810 22 H 3.394118 1.080000 2.099811 3.413233 3.879842 23 H 3.879752 2.099726 1.079900 2.207723 3.394023 24 H 3.413248 3.394211 2.207807 1.080000 2.099721 25 H 2.207884 3.879842 3.413152 2.099717 1.080000 26 H 3.551677 2.817464 4.155625 5.000852 4.772950 21 22 23 24 25 21 H 0.000000 22 H 4.295643 0.000000 23 H 4.959652 2.419952 0.000000 24 H 4.295732 4.295820 2.539855 0.000000 25 H 2.539943 4.959842 4.295643 2.419897 0.000000 26 H 3.874147 2.530419 4.822249 6.059655 5.718092 26 26 H 0.000000 Stoichiometry C14H12 Framework group C1[X(C14H12)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.141309 1.105565 0.000002 2 6 0 -4.650879 -0.262516 0.000001 3 6 0 -3.797249 -1.295433 -0.000001 4 6 0 -2.357672 -1.052690 -0.000002 5 6 0 -1.889957 0.203034 -0.000001 6 6 0 -2.820060 1.328350 0.000001 7 6 0 -0.450284 0.445816 0.000000 8 6 0 0.403298 -0.587011 0.000000 9 1 0 -4.829244 1.937989 0.000002 10 1 0 -5.715747 -0.442073 0.000003 11 1 0 -4.174217 -2.307508 -0.000001 12 1 0 -1.669672 -1.885190 -0.000003 13 1 0 -2.443092 2.340425 0.000001 14 1 0 -0.073336 1.457898 -0.000001 15 6 0 1.903269 -0.217141 -0.000001 16 6 0 2.335661 1.051074 -0.000002 17 6 0 2.864378 -1.316039 0.000001 18 6 0 4.178979 -1.056377 0.000002 19 6 0 4.650096 0.325418 0.000001 20 6 0 3.767980 1.333983 -0.000001 21 1 0 1.624718 1.863936 -0.000005 22 1 0 2.515853 -2.338257 0.000003 23 1 0 4.889919 -1.869241 0.000005 24 1 0 5.709624 0.534703 0.000003 25 1 0 4.116501 2.356203 0.000000 26 1 0 0.071188 -1.685087 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6653371 0.2716373 0.2465139 Standard basis: 4-31G** (6D, 7F) There are 270 symmetry adapted cartesian basis functions of A symmetry. There are 270 symmetry adapted basis functions of A symmetry. 270 basis functions, 448 primitive gaussians, 270 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 735.6679462720 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 35 ShMem 1 Linda. NBasis= 270 RedAO= T EigKep= 7.32D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 CalDSu: requested number of processors reduced to: 30 ShMem 1 Linda. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 34 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 40 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 40 ShMem 1 Linda. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. SCF Done: E(RHF) = -536.577688620 A.U. after 16 cycles NFock= 16 Conv=0.41D-08 -V/T= 2.0076 ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 CalDSu: requested number of processors reduced to: 30 ShMem 1 Linda. Range of M.O.s used for correlation: 15 270 NBasis= 270 NAE= 48 NBE= 48 NFC= 14 NFV= 0 NROrb= 256 NOA= 34 NOB= 34 NVA= 222 NVB= 222 Disk-based method using ON**2 memory for 34 occupieds at a time. Estimated scratch disk usage= 907945758 words. Actual scratch disk usage= 890506526 words. GetIJB would need an additional 310214050 words of memory to use all 48 processors. JobTyp=1 Pass 1: I= 15 to 48 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9043744986D-01 E2= -0.2395054271D+00 alpha-beta T2 = 0.4829923221D+00 E2= -0.1363498017D+01 beta-beta T2 = 0.9043744986D-01 E2= -0.2395054271D+00 ANorm= 0.1289909773D+01 E2 = -0.1842508872D+01 EUMP2 = -0.53842019749155D+03 IDoAtm=11111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 0 NonCon= 1 RMS=3.10D-03 Max=8.37D-02 NDo= 1 Estimated number of processors is: 36 AX will form 1 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 1 NonCon= 1 RMS=7.96D-04 Max=1.39D-02 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 2 NonCon= 1 RMS=2.54D-04 Max=8.01D-03 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 3 NonCon= 1 RMS=7.66D-05 Max=1.46D-03 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 4 NonCon= 1 RMS=2.12D-05 Max=5.72D-04 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 5 NonCon= 1 RMS=7.59D-06 Max=2.61D-04 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 6 NonCon= 1 RMS=2.45D-06 Max=1.48D-04 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 7 NonCon= 1 RMS=1.03D-06 Max=3.85D-05 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 8 NonCon= 1 RMS=2.67D-07 Max=1.11D-05 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 9 NonCon= 1 RMS=9.08D-08 Max=2.64D-06 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 10 NonCon= 1 RMS=3.71D-08 Max=1.02D-06 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 11 NonCon= 1 RMS=8.59D-09 Max=1.84D-07 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 12 NonCon= 1 RMS=3.37D-09 Max=1.47D-07 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 13 NonCon= 1 RMS=1.19D-09 Max=5.82D-08 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 14 NonCon= 1 RMS=5.64D-10 Max=1.70D-08 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 15 NonCon= 1 RMS=1.70D-10 Max=3.15D-09 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 16 NonCon= 1 RMS=5.89D-11 Max=1.54D-09 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 17 NonCon= 0 RMS=1.95D-11 Max=3.32D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.23228 -11.23065 -11.22333 -11.21883 -11.21868 Alpha occ. eigenvalues -- -11.21859 -11.21836 -11.21758 -11.21623 -11.21518 Alpha occ. eigenvalues -- -11.21466 -11.21450 -11.21425 -11.21386 -1.15302 Alpha occ. eigenvalues -- -1.14162 -1.07670 -1.02019 -1.00982 -1.00866 Alpha occ. eigenvalues -- -0.95826 -0.85436 -0.81960 -0.81858 -0.79409 Alpha occ. eigenvalues -- -0.73798 -0.70549 -0.68864 -0.64076 -0.63395 Alpha occ. eigenvalues -- -0.62784 -0.60244 -0.59723 -0.58431 -0.57780 Alpha occ. eigenvalues -- -0.56954 -0.52087 -0.51102 -0.49649 -0.48970 Alpha occ. eigenvalues -- -0.48463 -0.47722 -0.46705 -0.41645 -0.34367 Alpha occ. eigenvalues -- -0.33422 -0.33345 -0.27388 Alpha virt. eigenvalues -- 0.09319 0.15284 0.15384 0.17478 0.23090 Alpha virt. eigenvalues -- 0.24305 0.24401 0.25310 0.28588 0.29468 Alpha virt. eigenvalues -- 0.30497 0.31648 0.32239 0.33503 0.33663 Alpha virt. eigenvalues -- 0.37806 0.39737 0.40116 0.40571 0.44450 Alpha virt. eigenvalues -- 0.45251 0.47079 0.49192 0.50931 0.51639 Alpha virt. eigenvalues -- 0.52362 0.55979 0.57619 0.60630 0.68946 Alpha virt. eigenvalues -- 0.70024 0.73105 0.76801 0.78181 0.82098 Alpha virt. eigenvalues -- 0.82184 0.83151 0.83853 0.84124 0.84826 Alpha virt. eigenvalues -- 0.85671 0.86102 0.86255 0.86593 0.87633 Alpha virt. eigenvalues -- 0.87945 0.90314 0.90993 0.91863 0.92266 Alpha virt. eigenvalues -- 0.92559 0.92600 0.92980 0.93131 0.95843 Alpha virt. eigenvalues -- 0.97983 1.00014 1.01395 1.05804 1.07050 Alpha virt. eigenvalues -- 1.07279 1.09332 1.10719 1.11376 1.11728 Alpha virt. eigenvalues -- 1.12340 1.12467 1.13276 1.15513 1.15930 Alpha virt. eigenvalues -- 1.17288 1.19538 1.21065 1.21968 1.27784 Alpha virt. eigenvalues -- 1.28316 1.30131 1.30884 1.32512 1.33756 Alpha virt. eigenvalues -- 1.36558 1.39248 1.39846 1.42249 1.44105 Alpha virt. eigenvalues -- 1.45592 1.46881 1.47577 1.50818 1.52041 Alpha virt. eigenvalues -- 1.54315 1.54955 1.55339 1.55609 1.55913 Alpha virt. eigenvalues -- 1.58433 1.62954 1.63449 1.65268 1.67456 Alpha virt. eigenvalues -- 1.67780 1.68145 1.70153 1.70247 1.70581 Alpha virt. eigenvalues -- 1.70744 1.73680 1.79962 1.81476 1.83266 Alpha virt. eigenvalues -- 1.84218 1.89551 1.96953 2.00533 2.04035 Alpha virt. eigenvalues -- 2.05868 2.09102 2.11340 2.17651 2.19232 Alpha virt. eigenvalues -- 2.20128 2.21437 2.22664 2.25342 2.25454 Alpha virt. eigenvalues -- 2.26124 2.26958 2.27748 2.27875 2.28017 Alpha virt. eigenvalues -- 2.28291 2.30722 2.30929 2.31454 2.31811 Alpha virt. eigenvalues -- 2.37091 2.38613 2.40679 2.45440 2.45774 Alpha virt. eigenvalues -- 2.47981 2.51733 2.53317 2.58588 2.62635 Alpha virt. eigenvalues -- 2.63096 2.63909 2.64367 2.65094 2.66498 Alpha virt. eigenvalues -- 2.68187 2.70152 2.70666 2.71074 2.71806 Alpha virt. eigenvalues -- 2.73054 2.73681 2.75956 2.79133 2.81445 Alpha virt. eigenvalues -- 2.84376 2.84713 2.84920 2.85974 2.87510 Alpha virt. eigenvalues -- 2.88340 2.90278 2.90566 2.91477 2.92819 Alpha virt. eigenvalues -- 2.93823 2.94122 2.94176 2.94793 3.00359 Alpha virt. eigenvalues -- 3.02938 3.02978 3.05377 3.06876 3.08991 Alpha virt. eigenvalues -- 3.09393 3.10202 3.14933 3.20190 3.21202 Alpha virt. eigenvalues -- 3.26602 3.27788 3.30894 3.37684 3.42186 Alpha virt. eigenvalues -- 3.43388 3.47283 3.60623 3.60970 3.61366 Alpha virt. eigenvalues -- 3.61916 3.62381 3.62840 3.67705 3.70217 Alpha virt. eigenvalues -- 3.79379 3.80899 3.85471 3.89573 3.90298 Alpha virt. eigenvalues -- 3.99303 4.29407 4.31731 4.38027 4.38526 Alpha virt. eigenvalues -- 4.41121 4.41795 4.44126 4.44509 4.49609 Alpha virt. eigenvalues -- 4.60623 4.73844 4.73931 4.75152 4.88213 Alpha virt. eigenvalues -- 5.15922 5.21651 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.820541 0.492319 -0.050605 -0.023748 -0.050989 0.601219 2 C 0.492319 4.832512 0.600107 -0.053364 -0.020498 -0.054045 3 C -0.050605 0.600107 4.808376 0.493903 -0.048253 -0.022968 4 C -0.023748 -0.053364 0.493903 4.848025 0.616865 -0.039243 5 C -0.050989 -0.020498 -0.048253 0.616865 4.779505 0.493345 6 C 0.601219 -0.054045 -0.022968 -0.039243 0.493345 4.814896 7 C 0.002346 0.000105 0.002575 -0.051639 0.401757 -0.042836 8 C -0.000072 0.000005 0.000188 -0.017558 -0.058842 0.001764 9 H 0.400974 -0.029086 0.002116 0.000160 0.002372 -0.031043 10 H -0.029730 0.402848 -0.032496 0.002698 0.000159 0.002136 11 H 0.002616 -0.031941 0.401755 -0.029006 0.001706 0.000161 12 H 0.000067 0.002074 -0.026838 0.404510 -0.034770 0.002752 13 H -0.030212 0.002645 0.000062 0.002262 -0.032412 0.400458 14 H 0.000003 0.000006 -0.000078 0.002190 -0.030880 -0.001431 15 C 0.000001 0.000000 -0.000001 0.000351 0.002220 -0.000046 16 C 0.000000 0.000000 0.000000 -0.000002 0.000345 -0.000004 17 C 0.000000 0.000000 0.000000 -0.000004 -0.000045 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 21 H 0.000000 0.000000 0.000000 0.000001 0.000191 -0.000006 22 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H -0.000001 -0.000006 0.000134 -0.004991 -0.004845 -0.000033 7 8 9 10 11 12 1 C 0.002346 -0.000072 0.400974 -0.029730 0.002616 0.000067 2 C 0.000105 0.000005 -0.029086 0.402848 -0.031941 0.002074 3 C 0.002575 0.000188 0.002116 -0.032496 0.401755 -0.026838 4 C -0.051639 -0.017558 0.000160 0.002698 -0.029006 0.404510 5 C 0.401757 -0.058842 0.002372 0.000159 0.001706 -0.034770 6 C -0.042836 0.001764 -0.031043 0.002136 0.000161 0.002752 7 C 4.834845 0.667845 -0.000079 0.000004 -0.000083 -0.005690 8 C 0.667845 4.866053 0.000001 0.000000 0.000003 -0.004200 9 H -0.000079 0.000001 0.521780 -0.001602 -0.000100 0.000009 10 H 0.000004 0.000000 -0.001602 0.523402 -0.003585 -0.000100 11 H -0.000083 0.000003 -0.000100 -0.003585 0.521852 -0.001363 12 H -0.005690 -0.004200 0.000009 -0.000100 -0.001363 0.534862 13 H -0.002171 -0.000021 -0.003499 -0.000099 0.000009 -0.000108 14 H 0.406203 -0.032735 -0.000005 0.000000 0.000001 -0.000037 15 C -0.058193 0.390565 0.000000 0.000000 0.000000 0.000178 16 C -0.014049 -0.039887 0.000000 0.000000 0.000000 0.000002 17 C 0.001503 -0.041841 0.000000 0.000000 0.000000 -0.000008 18 C -0.000062 0.002082 0.000000 0.000000 0.000000 0.000000 19 C 0.000001 0.000117 0.000000 0.000000 0.000000 0.000000 20 C 0.000166 0.001980 0.000000 0.000000 0.000000 0.000000 21 H -0.005260 -0.004125 0.000000 0.000000 0.000000 0.000001 22 H 0.000011 -0.002537 0.000000 0.000000 0.000000 -0.000012 23 H 0.000001 -0.000075 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 25 H 0.000006 -0.000065 0.000000 0.000000 0.000000 0.000000 26 H -0.028062 0.394751 0.000000 0.000000 0.000005 -0.004575 13 14 15 16 17 18 1 C -0.030212 0.000003 0.000001 0.000000 0.000000 0.000000 2 C 0.002645 0.000006 0.000000 0.000000 0.000000 0.000000 3 C 0.000062 -0.000078 -0.000001 0.000000 0.000000 0.000000 4 C 0.002262 0.002190 0.000351 -0.000002 -0.000004 0.000000 5 C -0.032412 -0.030880 0.002220 0.000345 -0.000045 0.000001 6 C 0.400458 -0.001431 -0.000046 -0.000004 0.000000 0.000000 7 C -0.002171 0.406203 -0.058193 -0.014049 0.001503 -0.000062 8 C -0.000021 -0.032735 0.390565 -0.039887 -0.041841 0.002082 9 H -0.003499 -0.000005 0.000000 0.000000 0.000000 0.000000 10 H -0.000099 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000009 0.000001 0.000000 0.000000 0.000000 0.000000 12 H -0.000108 -0.000037 0.000178 0.000002 -0.000008 0.000000 13 H 0.524543 0.002801 0.000000 -0.000004 0.000000 0.000000 14 H 0.002801 0.525875 -0.008013 -0.003612 0.000078 -0.000005 15 C 0.000000 -0.008013 4.789134 0.615472 0.491344 -0.051350 16 C -0.000004 -0.003612 0.615472 4.848998 -0.040755 -0.023459 17 C 0.000000 0.000078 0.491344 -0.040755 4.817576 0.601289 18 C 0.000000 -0.000005 -0.051350 -0.023459 0.601289 4.821844 19 C 0.000000 -0.000007 -0.021045 -0.053392 -0.053727 0.491813 20 C 0.000000 0.000134 -0.047621 0.492104 -0.022841 -0.050727 21 H -0.000008 -0.002992 -0.034913 0.403037 0.002691 0.000075 22 H 0.000000 0.000006 -0.031868 0.002194 0.401454 -0.030697 23 H 0.000000 0.000000 0.002473 0.000131 -0.031185 0.400863 24 H 0.000000 0.000000 0.000153 0.002719 0.002122 -0.029722 25 H 0.000000 0.000003 0.001714 -0.029175 0.000161 0.002611 26 H 0.000005 0.002879 -0.026001 0.001162 -0.000675 -0.000010 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000001 -0.000002 0.000000 0.000000 5 C 0.000000 -0.000001 0.000191 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 -0.000006 0.000000 0.000000 0.000000 7 C 0.000001 0.000166 -0.005260 0.000011 0.000001 0.000000 8 C 0.000117 0.001980 -0.004125 -0.002537 -0.000075 0.000003 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000001 -0.000012 0.000000 0.000000 13 H 0.000000 0.000000 -0.000008 0.000000 0.000000 0.000000 14 H -0.000007 0.000134 -0.002992 0.000006 0.000000 0.000000 15 C -0.021045 -0.047621 -0.034913 -0.031868 0.002473 0.000153 16 C -0.053392 0.492104 0.403037 0.002194 0.000131 0.002719 17 C -0.053727 -0.022841 0.002691 0.401454 -0.031185 0.002122 18 C 0.491813 -0.050727 0.000075 -0.030697 0.400863 -0.029722 19 C 4.832367 0.601522 0.002041 0.002645 -0.029301 0.402843 20 C 0.601522 4.806744 -0.026337 0.000073 0.002140 -0.032540 21 H 0.002041 -0.026337 0.532639 -0.000109 0.000009 -0.000100 22 H 0.002645 0.000073 -0.000109 0.525271 -0.003509 -0.000099 23 H -0.029301 0.002140 0.000009 -0.003509 0.522928 -0.001615 24 H 0.402843 -0.032540 -0.000100 -0.000099 -0.001615 0.523896 25 H -0.031807 0.402007 -0.001394 0.000009 -0.000100 -0.003580 26 H 0.000003 -0.000049 -0.000023 0.002493 -0.000003 0.000000 25 26 1 C 0.000000 -0.000001 2 C 0.000000 -0.000006 3 C 0.000000 0.000134 4 C 0.000000 -0.004991 5 C 0.000000 -0.004845 6 C 0.000000 -0.000033 7 C 0.000006 -0.028062 8 C -0.000065 0.394751 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000005 12 H 0.000000 -0.004575 13 H 0.000000 0.000005 14 H 0.000003 0.002879 15 C 0.001714 -0.026001 16 C -0.029175 0.001162 17 C 0.000161 -0.000675 18 C 0.002611 -0.000010 19 C -0.031807 0.000003 20 C 0.402007 -0.000049 21 H -0.001394 -0.000023 22 H 0.000009 0.002493 23 H -0.000100 -0.000003 24 H -0.003580 0.000000 25 H 0.520935 0.000001 26 H 0.000001 0.528557 Mulliken charges: 1 1 C -0.134728 2 C -0.143680 3 C -0.127975 4 C -0.151406 5 C -0.016930 6 C -0.125078 7 C -0.109243 8 C -0.123400 9 H 0.138003 10 H 0.136367 11 H 0.137970 12 H 0.133247 13 H 0.135750 14 H 0.139616 15 C -0.014555 16 C -0.161827 17 C -0.127138 18 C -0.134545 19 C -0.144074 20 C -0.126754 21 H 0.134582 22 H 0.134676 23 H 0.137244 24 H 0.135919 25 H 0.138673 26 H 0.139287 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003275 2 C -0.007313 3 C 0.009994 4 C -0.018159 5 C -0.016930 6 C 0.010672 7 C 0.030374 8 C 0.015887 15 C -0.014555 16 C -0.027245 17 C 0.007538 18 C 0.002698 19 C -0.008155 20 C 0.011919 Electronic spatial extent (au): = 4199.0702 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0869 Y= -0.0137 Z= 0.0000 Tot= 0.0880 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.5073 YY= -70.6375 ZZ= -89.9900 XY= -0.0873 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2043 YY= 7.0741 ZZ= -12.2784 XY= -0.0873 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7627 YYY= -0.2664 ZZZ= 0.0000 XYY= -0.1732 XXY= 0.4758 XXZ= 0.0002 XZZ= -0.2304 YZZ= 0.1237 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4583.2219 YYYY= -571.5105 ZZZZ= -93.9566 XXXY= -1.4782 XXXZ= 0.0003 YYYX= 1.6416 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -857.2426 XXZZ= -975.2606 YYZZ= -133.2219 XXYZ= -0.0001 YYXZ= 0.0001 ZZXY= -0.2776 N-N= 7.356679462720D+02 E-N=-2.717356202767D+03 KE= 5.325379939406D+02 PrsmSu: requested number of processors reduced to: 37 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 15 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 15 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029931475 -0.000000140 0.051426578 2 6 -0.032567531 0.000000102 -0.052368046 3 6 0.064298038 0.000000098 -0.001602404 4 6 -0.044971505 0.000000061 0.064230443 5 6 -0.024721969 0.000000155 -0.063649995 6 6 0.052920508 -0.000000132 0.003380312 7 6 -0.011580122 -0.000000136 0.024336484 8 6 0.045791743 0.000000136 -0.017999825 9 1 -0.002656915 0.000000070 0.001569512 10 1 -0.002548063 -0.000000065 -0.001667976 11 1 0.002708305 -0.000000058 0.001436215 12 1 -0.006408527 -0.000000094 0.004809134 13 1 0.003589719 0.000000064 -0.002090139 14 1 -0.006167721 0.000000007 0.002916085 15 6 0.002242058 0.000000270 0.093545357 16 6 0.034465682 -0.000000146 -0.059222792 17 6 -0.052558911 -0.000000047 -0.003217598 18 6 0.028822313 0.000000043 -0.052062138 19 6 0.033735964 0.000000259 0.051306532 20 6 -0.062725750 -0.000000118 0.003921759 21 1 0.005187603 0.000000063 -0.005679583 22 1 -0.003377930 -0.000000052 0.001908757 23 1 0.002720321 -0.000000052 -0.001681889 24 1 0.002459390 -0.000000041 0.001574759 25 1 -0.003049523 -0.000000074 -0.001232423 26 1 0.004324299 -0.000000170 -0.043887115 ------------------------------------------------------------------- Cartesian Forces: Max 0.093545357 RMS 0.027254802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.052553314 RMS 0.015236249 Search for a local minimum. Step number 1 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.01295 0.01451 0.01599 0.01609 Eigenvalues --- 0.01631 0.01632 0.01766 0.01901 0.02061 Eigenvalues --- 0.02061 0.02089 0.02089 0.02089 0.02090 Eigenvalues --- 0.02090 0.02096 0.02096 0.02506 0.02515 Eigenvalues --- 0.02547 0.02548 0.02884 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.23483 0.23483 0.25000 0.25000 Eigenvalues --- 0.28089 0.28959 0.35429 0.35435 0.35556 Eigenvalues --- 0.35558 0.35994 0.35994 0.35994 0.35994 Eigenvalues --- 0.35994 0.35994 0.35994 0.36006 0.36006 Eigenvalues --- 0.36006 0.36006 0.36964 0.36973 0.36975 Eigenvalues --- 0.54326 0.54333 0.54391 0.54411 0.57212 Eigenvalues --- 0.57220 0.57227 RFO step: Lambda=-7.18183020D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.688 Iteration 1 RMS(Cart)= 0.09585161 RMS(Int)= 0.00212104 Iteration 2 RMS(Cart)= 0.00391117 RMS(Int)= 0.00003911 Iteration 3 RMS(Cart)= 0.00000485 RMS(Int)= 0.00003901 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75881 -0.03772 0.00000 -0.05948 -0.05944 2.69937 R2 2.53204 0.03696 0.00000 0.03927 0.03935 2.57140 R3 2.04072 0.00152 0.00000 0.00241 0.00241 2.04313 R4 2.53223 0.03748 0.00000 0.03973 0.03968 2.57191 R5 2.04072 0.00137 0.00000 0.00219 0.00219 2.04290 R6 2.75881 -0.03695 0.00000 -0.05727 -0.05736 2.70145 R7 2.04090 0.00144 0.00000 0.00229 0.00229 2.04319 R8 2.53223 0.05255 0.00000 0.05664 0.05661 2.58884 R9 2.04090 -0.00315 0.00000 -0.00501 -0.00501 2.03589 R10 2.75889 -0.02791 0.00000 -0.04304 -0.04298 2.71591 R11 2.75900 0.02031 0.00000 0.03164 0.03164 2.79064 R12 2.04090 0.00209 0.00000 0.00333 0.00333 2.04423 R13 2.53204 0.01658 0.00000 0.01770 0.01770 2.54975 R14 2.04090 -0.00292 0.00000 -0.00465 -0.00465 2.03626 R15 2.91944 -0.02641 0.00000 -0.05149 -0.05149 2.86794 R16 2.16789 -0.04353 0.00000 -0.08284 -0.08284 2.08505 R17 2.53204 0.04648 0.00000 0.04995 0.04992 2.58196 R18 2.75881 -0.02831 0.00000 -0.04379 -0.04376 2.71505 R19 2.75898 -0.03622 0.00000 -0.05626 -0.05632 2.70266 R20 2.04072 -0.00186 0.00000 -0.00297 -0.00297 2.03775 R21 2.53223 0.03693 0.00000 0.03934 0.03940 2.57163 R22 2.04090 0.00181 0.00000 0.00289 0.00289 2.04379 R23 2.75881 -0.03743 0.00000 -0.05877 -0.05873 2.70008 R24 2.04072 0.00159 0.00000 0.00254 0.00254 2.04325 R25 2.53204 0.03766 0.00000 0.04000 0.03998 2.57202 R26 2.04090 0.00127 0.00000 0.00202 0.00202 2.04293 R27 2.04090 0.00132 0.00000 0.00210 0.00210 2.04300 A1 2.09439 0.00067 0.00000 -0.00044 -0.00032 2.09407 A2 2.09440 -0.00308 0.00000 -0.00792 -0.00798 2.08642 A3 2.09440 0.00241 0.00000 0.00836 0.00830 2.10269 A4 2.09439 -0.00167 0.00000 -0.00620 -0.00623 2.08816 A5 2.09440 -0.00194 0.00000 -0.00513 -0.00512 2.08928 A6 2.09440 0.00361 0.00000 0.01133 0.01134 2.10574 A7 2.09440 0.00304 0.00000 0.00640 0.00626 2.10065 A8 2.09439 0.00125 0.00000 0.00500 0.00507 2.09947 A9 2.09440 -0.00428 0.00000 -0.01140 -0.01133 2.08307 A10 2.09439 0.00409 0.00000 0.01077 0.01065 2.10504 A11 2.09440 -0.00957 0.00000 -0.02770 -0.02764 2.06676 A12 2.09440 0.00547 0.00000 0.01693 0.01699 2.11138 A13 2.09434 -0.01364 0.00000 -0.02795 -0.02792 2.06641 A14 2.09441 0.03389 0.00000 0.07182 0.07181 2.16622 A15 2.09444 -0.02025 0.00000 -0.04388 -0.04389 2.05055 A16 2.09446 0.00752 0.00000 0.01742 0.01757 2.11202 A17 2.09439 -0.00009 0.00000 0.00216 0.00209 2.09648 A18 2.09433 -0.00742 0.00000 -0.01958 -0.01965 2.07468 A19 2.09440 0.04184 0.00000 0.09861 0.09861 2.19300 A20 2.09439 -0.02721 0.00000 -0.06798 -0.06798 2.02642 A21 2.09440 -0.01462 0.00000 -0.03063 -0.03063 2.06377 A22 2.01970 0.04742 0.00000 0.11176 0.11176 2.13146 A23 2.15723 -0.01604 0.00000 -0.03314 -0.03314 2.12409 A24 2.10626 -0.03137 0.00000 -0.07863 -0.07863 2.02763 A25 2.14114 0.01904 0.00000 0.04030 0.04031 2.18146 A26 2.04764 -0.00927 0.00000 -0.02020 -0.02019 2.02745 A27 2.09440 -0.00978 0.00000 -0.02010 -0.02012 2.07427 A28 2.09439 0.00210 0.00000 0.00560 0.00550 2.09989 A29 2.09439 0.00656 0.00000 0.01979 0.01984 2.11424 A30 2.09440 -0.00867 0.00000 -0.02540 -0.02535 2.06906 A31 2.09440 0.00610 0.00000 0.01422 0.01431 2.10870 A32 2.09439 -0.00655 0.00000 -0.01750 -0.01754 2.07686 A33 2.09440 0.00045 0.00000 0.00327 0.00323 2.09763 A34 2.09439 -0.00030 0.00000 -0.00201 -0.00191 2.09248 A35 2.09440 0.00298 0.00000 0.00940 0.00935 2.10375 A36 2.09440 -0.00268 0.00000 -0.00739 -0.00744 2.08696 A37 2.09439 -0.00152 0.00000 -0.00511 -0.00509 2.08930 A38 2.09440 -0.00193 0.00000 -0.00541 -0.00542 2.08898 A39 2.09440 0.00344 0.00000 0.01052 0.01051 2.10491 A40 2.09441 0.00340 0.00000 0.00740 0.00732 2.10172 A41 2.09439 -0.00477 0.00000 -0.01283 -0.01278 2.08161 A42 2.09439 0.00138 0.00000 0.00542 0.00547 2.09986 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D47 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D55 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.052553 0.000450 NO RMS Force 0.015236 0.000300 NO Maximum Displacement 0.346730 0.001800 NO RMS Displacement 0.094980 0.001200 NO Predicted change in Energy=-3.564152D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029820 0.000000 0.032909 2 6 0 -0.090208 0.000000 1.460075 3 6 0 1.063152 0.000000 2.182622 4 6 0 2.330303 0.000000 1.520858 5 6 0 2.402826 0.000000 0.152823 6 6 0 1.176513 0.000000 -0.596640 7 6 0 3.667567 0.000002 -0.609543 8 6 0 4.907083 0.000004 -0.076508 9 1 0 -0.947052 -0.000001 -0.539482 10 1 0 -1.050993 0.000001 1.955632 11 1 0 1.029653 0.000001 3.263314 12 1 0 3.223383 0.000001 2.123426 13 1 0 1.224845 -0.000001 -1.677322 14 1 0 3.574106 0.000000 -1.683024 15 6 0 6.156212 0.000004 -0.938448 16 6 0 6.165305 0.000002 -2.304732 17 6 0 7.410027 0.000009 -0.236898 18 6 0 8.589129 0.000011 -0.916332 19 6 0 8.587596 0.000009 -2.345151 20 6 0 7.404709 0.000004 -3.018392 21 1 0 5.246056 -0.000004 -2.868450 22 1 0 7.405621 0.000012 0.844622 23 1 0 9.530080 0.000016 -0.383700 24 1 0 9.526168 0.000011 -2.881618 25 1 0 7.392134 0.000003 -4.099430 26 1 0 5.068879 0.000008 1.014926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428443 0.000000 3 C 2.411609 1.360997 0.000000 4 C 2.790013 2.421275 1.429547 0.000000 5 C 2.435599 2.814982 2.432039 1.369956 0.000000 6 C 1.360725 2.415505 2.781574 2.411437 1.437198 7 C 3.752787 4.290011 3.818267 2.515329 1.476744 8 C 4.938115 5.228194 4.458641 3.031727 2.514736 9 H 1.081178 2.175410 3.383899 3.871183 3.420667 10 H 2.177076 1.081057 2.126295 3.409134 3.896021 11 H 3.399706 2.122678 1.081211 2.174361 3.400111 12 H 3.866987 3.379337 2.161042 1.077348 2.134617 13 H 2.121102 3.401856 3.863330 3.383843 2.176481 14 H 3.991579 4.827656 4.609567 3.436844 2.177666 15 C 6.261831 6.691090 5.973303 4.548161 3.908808 16 C 6.621491 7.301042 6.794727 5.416860 4.493977 17 C 7.444738 7.689815 6.792415 5.375249 5.022345 18 C 8.671063 8.998789 8.139033 6.716606 6.278013 19 C 8.939521 9.475444 8.781685 7.355252 6.670177 20 C 8.036334 8.731006 8.201580 6.808406 5.922453 21 H 6.021025 6.871087 6.558202 5.269500 4.148740 22 H 7.479616 7.521053 6.482065 5.120170 5.050401 23 H 9.568973 9.795379 8.847310 7.447424 7.147420 24 H 9.990564 10.551065 9.862513 8.435772 7.742728 25 H 8.494799 9.321670 8.917410 7.563713 6.555521 26 H 5.192407 5.178257 4.172454 2.784917 2.801975 6 7 8 9 10 6 C 0.000000 7 C 2.491087 0.000000 8 C 3.766655 1.349269 0.000000 9 H 2.124334 4.615151 5.872414 0.000000 10 H 3.387607 5.370747 6.295098 2.497278 0.000000 11 H 3.862747 4.685894 5.117507 4.285863 2.457462 12 H 3.404179 2.768829 2.770299 4.948091 4.277668 13 H 1.081762 2.665904 4.015157 2.451900 4.286933 14 H 2.632238 1.077542 2.087516 4.663534 5.884841 15 C 4.991416 2.510286 1.517651 7.114459 7.766563 16 C 5.273103 3.018669 2.558927 7.328146 8.380075 17 C 6.243886 3.760967 2.508078 8.362555 8.740483 18 C 7.419506 4.931115 3.776608 9.543624 10.058834 19 C 7.614554 5.217186 4.323531 9.704121 10.554579 20 C 6.682463 4.446211 3.859122 8.711884 9.810190 21 H 4.660718 2.755774 2.812444 6.616545 7.932502 22 H 6.393670 4.010941 2.662926 8.466575 8.529283 23 H 8.356280 5.866862 4.633192 10.478290 10.836585 24 H 8.656665 6.283751 5.404126 10.731912 11.630792 25 H 7.134667 5.104088 4.728570 9.067262 10.389907 26 H 4.212797 2.145361 1.103361 6.213502 6.191750 11 12 13 14 15 11 H 0.000000 12 H 2.472204 0.000000 13 H 4.944490 4.294164 0.000000 14 H 5.562418 3.822573 2.349268 0.000000 15 C 6.628455 4.239878 4.986413 2.687316 0.000000 16 C 7.574831 5.316342 4.980140 2.664739 1.366314 17 C 7.277407 4.806154 6.350693 4.099460 1.436741 18 C 8.638004 6.166957 7.403499 5.073290 2.433018 19 C 9.411556 6.981616 7.392977 5.057025 2.808993 20 C 8.949926 6.627351 6.323701 4.056690 2.425884 21 H 7.441544 5.386096 4.193915 2.049549 2.133844 22 H 6.819314 4.373380 6.675493 4.590153 2.177238 23 H 9.249755 6.786760 8.405379 6.096054 3.419171 24 H 10.485750 8.048326 8.388223 6.071546 3.890052 25 H 9.730938 7.490155 6.625863 4.518446 3.394010 26 H 4.622834 2.152819 4.693059 3.084360 2.235613 16 17 18 19 20 16 C 0.000000 17 C 2.413560 0.000000 18 C 2.793310 1.360850 0.000000 19 C 2.422628 2.414829 1.428820 0.000000 20 C 1.430187 2.781500 2.412780 1.361057 0.000000 21 H 1.078331 3.407028 3.871292 3.382268 2.163855 22 H 3.384792 1.081529 2.121710 3.401723 3.863015 23 H 3.874542 2.125130 1.081243 2.176135 3.385085 24 H 3.410014 3.387122 2.177243 1.081070 2.125863 25 H 2.173947 3.862573 3.400722 2.122881 1.081110 26 H 3.496038 2.654814 4.015211 4.865335 4.660875 21 22 23 24 25 21 H 0.000000 22 H 4.295419 0.000000 23 H 4.952459 2.453997 0.000000 24 H 4.280132 4.287375 2.497920 0.000000 25 H 2.474058 4.944070 4.286894 2.457064 0.000000 26 H 3.887415 2.342940 4.675304 5.920344 5.617308 26 26 H 0.000000 Stoichiometry C14H12 Framework group C1[X(C14H12)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.169345 1.129555 0.000003 2 6 0 -4.737320 -0.181115 0.000001 3 6 0 -3.919625 -1.269089 -0.000002 4 6 0 -2.499463 -1.105544 -0.000003 5 6 0 -1.941358 0.145574 -0.000001 6 6 0 -2.817508 1.284828 0.000002 7 6 0 -0.487384 0.403899 0.000000 8 6 0 0.478676 -0.538043 0.000000 9 1 0 -4.820432 1.992707 0.000003 10 1 0 -5.811894 -0.299322 0.000003 11 1 0 -4.338295 -2.265950 -0.000002 12 1 0 -1.881741 -1.988210 -0.000004 13 1 0 -2.384995 2.276362 0.000001 14 1 0 -0.189821 1.439540 -0.000001 15 6 0 1.953770 -0.181165 -0.000001 16 6 0 2.452034 1.091057 -0.000002 17 6 0 2.872771 -1.285549 0.000001 18 6 0 4.217068 -1.073944 0.000002 19 6 0 4.727829 0.260465 0.000001 20 6 0 3.864895 1.312995 -0.000001 21 1 0 1.795954 1.946835 -0.000006 22 1 0 2.480962 -2.293612 0.000003 23 1 0 4.904550 -1.908483 0.000005 24 1 0 5.796332 0.424827 0.000003 25 1 0 4.240677 2.326695 -0.000001 26 1 0 0.238470 -1.614940 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7073998 0.2614885 0.2384576 Standard basis: 4-31G** (6D, 7F) There are 270 symmetry adapted cartesian basis functions of A symmetry. There are 270 symmetry adapted basis functions of A symmetry. 270 basis functions, 448 primitive gaussians, 270 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 730.5189387905 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 35 ShMem 1 Linda. NBasis= 270 RedAO= T EigKep= 7.21D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Initial guess from the checkpoint file: "006-t-stilbene-S0-MP2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 0.003430 Ang= 0.39 deg. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 CalDSu: requested number of processors reduced to: 30 ShMem 1 Linda. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 40 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 40 ShMem 1 Linda. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 37 ShMem 1 Linda. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. SCF Done: E(RHF) = -536.608935028 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0078 ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 CalDSu: requested number of processors reduced to: 30 ShMem 1 Linda. Range of M.O.s used for correlation: 15 270 NBasis= 270 NAE= 48 NBE= 48 NFC= 14 NFV= 0 NROrb= 256 NOA= 34 NOB= 34 NVA= 222 NVB= 222 Disk-based method using ON**2 memory for 34 occupieds at a time. Estimated scratch disk usage= 891575074 words. Actual scratch disk usage= 873244962 words. GetIJB would need an additional 310180926 words of memory to use all 48 processors. JobTyp=1 Pass 1: I= 15 to 48 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9142563482D-01 E2= -0.2403535339D+00 alpha-beta T2 = 0.4837711344D+00 E2= -0.1362946132D+01 beta-beta T2 = 0.9142563482D-01 E2= -0.2403535339D+00 ANorm= 0.1290977306D+01 E2 = -0.1843653200D+01 EUMP2 = -0.53845258822771D+03 IDoAtm=11111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 0 NonCon= 1 RMS=3.04D-03 Max=8.59D-02 NDo= 1 Estimated number of processors is: 36 AX will form 1 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 1 NonCon= 1 RMS=7.63D-04 Max=1.35D-02 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 2 NonCon= 1 RMS=2.08D-04 Max=6.26D-03 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 3 NonCon= 1 RMS=7.16D-05 Max=1.94D-03 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 4 NonCon= 1 RMS=2.18D-05 Max=6.21D-04 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 5 NonCon= 1 RMS=7.82D-06 Max=2.85D-04 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 6 NonCon= 1 RMS=2.64D-06 Max=1.62D-04 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 7 NonCon= 1 RMS=1.05D-06 Max=4.44D-05 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 8 NonCon= 1 RMS=2.01D-07 Max=6.71D-06 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 9 NonCon= 1 RMS=6.95D-08 Max=2.42D-06 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 10 NonCon= 1 RMS=3.33D-08 Max=9.42D-07 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 11 NonCon= 1 RMS=8.59D-09 Max=2.03D-07 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 12 NonCon= 1 RMS=3.37D-09 Max=8.70D-08 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 13 NonCon= 1 RMS=1.05D-09 Max=3.18D-08 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 14 NonCon= 1 RMS=5.03D-10 Max=1.51D-08 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 15 NonCon= 1 RMS=1.64D-10 Max=3.58D-09 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 16 NonCon= 0 RMS=5.52D-11 Max=9.57D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 15 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 15 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017754371 -0.000000125 0.029358021 2 6 -0.017648671 0.000000098 -0.031781581 3 6 0.038545183 0.000000074 -0.000391655 4 6 -0.024687856 0.000000060 0.030527777 5 6 -0.008137549 0.000000165 -0.038161658 6 6 0.031256315 -0.000000124 0.002710058 7 6 -0.003521457 -0.000000127 0.019440322 8 6 0.019768377 0.000000060 -0.018432119 9 1 -0.000602339 0.000000064 -0.000073454 10 1 -0.000675269 -0.000000059 -0.000219571 11 1 0.001105671 -0.000000047 0.000575613 12 1 0.002845986 -0.000000054 0.001694008 13 1 0.001039703 0.000000059 -0.000993222 14 1 -0.002628216 -0.000000018 -0.003763360 15 6 -0.003214831 0.000000199 0.057169179 16 6 0.021708777 -0.000000127 -0.032345765 17 6 -0.030570320 -0.000000012 -0.003141838 18 6 0.016535403 0.000000026 -0.030129185 19 6 0.018843670 0.000000192 0.030920564 20 6 -0.038119647 -0.000000062 0.001944017 21 1 -0.001709953 0.000000061 -0.001640094 22 1 -0.000980747 -0.000000040 0.000965902 23 1 0.000632882 -0.000000045 -0.000028154 24 1 0.000653161 -0.000000039 0.000172825 25 1 -0.001040924 -0.000000063 -0.000595680 26 1 -0.001642975 -0.000000114 -0.013780953 ------------------------------------------------------------------- Cartesian Forces: Max 0.057169179 RMS 0.015641187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027436643 RMS 0.007184117 Search for a local minimum. Step number 2 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.24D-02 DEPred=-3.56D-02 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.09D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01295 0.01453 0.01616 0.01628 Eigenvalues --- 0.01635 0.01636 0.01774 0.01922 0.02071 Eigenvalues --- 0.02071 0.02098 0.02098 0.02100 0.02100 Eigenvalues --- 0.02105 0.02110 0.02110 0.02506 0.02516 Eigenvalues --- 0.02552 0.02553 0.02884 0.15952 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16279 Eigenvalues --- 0.21114 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22843 0.23442 0.23583 0.24836 0.25303 Eigenvalues --- 0.27949 0.32400 0.32824 0.35402 0.35420 Eigenvalues --- 0.35575 0.35653 0.35994 0.35994 0.35994 Eigenvalues --- 0.35994 0.35994 0.35996 0.36004 0.36006 Eigenvalues --- 0.36006 0.36007 0.36167 0.36974 0.43540 Eigenvalues --- 0.52969 0.54289 0.54316 0.54432 0.55048 Eigenvalues --- 0.57216 0.59653 RFO step: Lambda=-1.74359032D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.74803. Iteration 1 RMS(Cart)= 0.07129015 RMS(Int)= 0.00120298 Iteration 2 RMS(Cart)= 0.00283248 RMS(Int)= 0.00005542 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00005540 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69937 -0.02037 -0.04447 -0.04951 -0.09391 2.60545 R2 2.57140 0.01960 0.02944 0.02971 0.05925 2.63065 R3 2.04313 0.00055 0.00181 0.00083 0.00264 2.04577 R4 2.57191 0.02248 0.02968 0.03799 0.06763 2.63954 R5 2.04290 0.00050 0.00164 0.00076 0.00240 2.04530 R6 2.70145 -0.02341 -0.04291 -0.06469 -0.10770 2.59375 R7 2.04319 0.00054 0.00171 0.00088 0.00259 2.04579 R8 2.58884 0.02080 0.04234 0.02085 0.06313 2.65197 R9 2.03589 0.00331 -0.00375 0.01875 0.01501 2.05090 R10 2.71591 -0.01822 -0.03215 -0.05161 -0.08372 2.63219 R11 2.79064 -0.00802 0.02367 -0.05827 -0.03460 2.75604 R12 2.04423 0.00104 0.00249 0.00244 0.00493 2.04917 R13 2.54975 -0.00273 0.01324 -0.02069 -0.00745 2.54230 R14 2.03626 0.00398 -0.00347 0.02159 0.01811 2.05437 R15 2.86794 -0.02744 -0.03852 -0.12404 -0.16256 2.70539 R16 2.08505 -0.01387 -0.06197 -0.02083 -0.08280 2.00225 R17 2.58196 0.02222 0.03734 0.02996 0.06721 2.64917 R18 2.71505 -0.01810 -0.03274 -0.05033 -0.08303 2.63201 R19 2.70266 -0.02305 -0.04213 -0.06379 -0.10603 2.59663 R20 2.03775 0.00232 -0.00222 0.01275 0.01053 2.04828 R21 2.57163 0.01975 0.02947 0.03008 0.05966 2.63130 R22 2.04379 0.00097 0.00216 0.00244 0.00460 2.04839 R23 2.70008 -0.02068 -0.04393 -0.05164 -0.09549 2.60459 R24 2.04325 0.00054 0.00190 0.00069 0.00259 2.04584 R25 2.57202 0.02195 0.02991 0.03609 0.06596 2.63799 R26 2.04293 0.00048 0.00151 0.00079 0.00231 2.04523 R27 2.04300 0.00061 0.00157 0.00132 0.00289 2.04590 A1 2.09407 -0.00028 -0.00024 -0.00187 -0.00195 2.09212 A2 2.08642 -0.00012 -0.00597 0.00382 -0.00223 2.08419 A3 2.10269 0.00040 0.00621 -0.00195 0.00418 2.10687 A4 2.08816 -0.00036 -0.00466 0.00177 -0.00287 2.08530 A5 2.08928 -0.00033 -0.00383 -0.00042 -0.00426 2.08502 A6 2.10574 0.00070 0.00849 -0.00135 0.00713 2.11287 A7 2.10065 0.00064 0.00468 0.00042 0.00496 2.10561 A8 2.09947 0.00083 0.00379 0.00554 0.00940 2.10886 A9 2.08307 -0.00147 -0.00847 -0.00595 -0.01436 2.06871 A10 2.10504 0.00025 0.00797 -0.00567 0.00213 2.10718 A11 2.06676 0.00007 -0.02067 0.01965 -0.00094 2.06582 A12 2.11138 -0.00031 0.01271 -0.01398 -0.00119 2.11019 A13 2.06641 -0.00073 -0.02089 0.01420 -0.00671 2.05971 A14 2.16622 -0.00045 0.05372 -0.05240 0.00133 2.16755 A15 2.05055 0.00118 -0.03283 0.03820 0.00538 2.05593 A16 2.11202 0.00049 0.01314 -0.00885 0.00443 2.11646 A17 2.09648 0.00077 0.00156 0.00710 0.00859 2.10507 A18 2.07468 -0.00126 -0.01470 0.00175 -0.01302 2.06166 A19 2.19300 0.00304 0.07376 -0.04537 0.02839 2.22139 A20 2.02642 -0.00385 -0.05085 0.01234 -0.03851 1.98790 A21 2.06377 0.00081 -0.02291 0.03303 0.01012 2.07389 A22 2.13146 0.01330 0.08360 0.02072 0.10432 2.23578 A23 2.12409 -0.00624 -0.02479 -0.02155 -0.04634 2.07775 A24 2.02763 -0.00706 -0.05882 0.00084 -0.05798 1.96966 A25 2.18146 -0.00228 0.03016 -0.04279 -0.01261 2.16885 A26 2.02745 0.00421 -0.01510 0.04127 0.02619 2.05365 A27 2.07427 -0.00193 -0.01505 0.00152 -0.01358 2.06069 A28 2.09989 0.00062 0.00412 0.00096 0.00488 2.10477 A29 2.11424 0.00020 0.01484 -0.01058 0.00436 2.11860 A30 2.06906 -0.00082 -0.01896 0.00962 -0.00924 2.05982 A31 2.10870 0.00108 0.01070 -0.00220 0.00864 2.11735 A32 2.07686 -0.00154 -0.01312 -0.00172 -0.01491 2.06194 A33 2.09763 0.00046 0.00242 0.00392 0.00627 2.10390 A34 2.09248 -0.00011 -0.00143 -0.00022 -0.00145 2.09103 A35 2.10375 0.00040 0.00700 -0.00215 0.00475 2.10849 A36 2.08696 -0.00029 -0.00557 0.00237 -0.00330 2.08366 A37 2.08930 -0.00046 -0.00381 -0.00059 -0.00435 2.08495 A38 2.08898 -0.00025 -0.00405 0.00089 -0.00319 2.08579 A39 2.10491 0.00071 0.00786 -0.00029 0.00754 2.11245 A40 2.10172 0.00080 0.00547 0.00053 0.00586 2.10758 A41 2.08161 -0.00146 -0.00956 -0.00450 -0.01399 2.06762 A42 2.09986 0.00066 0.00409 0.00397 0.00813 2.10799 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D51 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D55 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D59 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.027437 0.000450 NO RMS Force 0.007184 0.000300 NO Maximum Displacement 0.309533 0.001800 NO RMS Displacement 0.071661 0.001200 NO Predicted change in Energy=-1.176240D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023185 0.000001 0.089578 2 6 0 -0.048357 0.000000 1.468095 3 6 0 1.154844 0.000000 2.177541 4 6 0 2.357248 0.000000 1.515626 5 6 0 2.403771 0.000001 0.113033 6 6 0 1.196425 0.000001 -0.581566 7 6 0 3.636640 0.000002 -0.666107 8 6 0 4.897329 0.000005 -0.196462 9 1 0 -0.956333 0.000001 -0.459241 10 1 0 -1.000274 -0.000001 1.983152 11 1 0 1.160590 -0.000001 3.260109 12 1 0 3.269457 -0.000001 2.103613 13 1 0 1.230254 0.000002 -1.665411 14 1 0 3.477955 0.000000 -1.741589 15 6 0 6.118416 0.000006 -0.943794 16 6 0 6.186857 0.000002 -2.344003 17 6 0 7.313939 0.000011 -0.229216 18 6 0 8.545447 0.000012 -0.879006 19 6 0 8.593294 0.000009 -2.256464 20 6 0 7.402382 0.000003 -2.984774 21 1 0 5.290222 -0.000004 -2.953009 22 1 0 7.262375 0.000014 0.853518 23 1 0 9.469763 0.000016 -0.315368 24 1 0 9.553145 0.000010 -2.756504 25 1 0 7.415032 0.000000 -4.067342 26 1 0 5.056035 0.000007 0.851128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378747 0.000000 3 C 2.397361 1.396784 0.000000 4 C 2.774900 2.406075 1.372555 0.000000 5 C 2.427069 2.801629 2.412884 1.403364 0.000000 6 C 1.392078 2.398040 2.759420 2.397024 1.392894 7 C 3.737028 4.258407 3.774341 2.529190 1.458432 8 C 4.928821 5.218291 4.431939 3.063210 2.512691 9 H 1.082575 2.130503 3.377823 3.857450 3.408489 10 H 2.130804 1.082326 2.163867 3.389917 3.883924 11 H 3.384315 2.161682 1.082584 2.115470 3.383724 12 H 3.859770 3.378131 2.115905 1.085289 2.170672 13 H 2.156640 3.384332 3.843691 3.374775 2.130729 14 H 3.951095 4.768328 4.555922 3.444624 2.143244 15 C 6.227931 6.621654 5.863427 4.493899 3.862055 16 C 6.669852 7.308213 6.765021 5.437153 4.510960 17 C 7.344046 7.555413 6.612634 5.254832 4.922081 18 C 8.623202 8.908556 7.997718 6.635365 6.221280 19 C 8.930152 9.410126 8.659731 7.288136 6.627572 20 C 8.036833 8.679952 8.104396 6.760693 5.880690 21 H 6.122878 6.931565 6.589681 5.345188 4.210964 22 H 7.325502 7.336519 6.249398 4.949612 4.914707 23 H 9.501580 9.683767 8.680580 7.344413 7.078966 24 H 9.990309 10.489809 9.740445 8.368514 7.703752 25 H 8.520977 9.292106 8.842427 7.533306 6.525969 26 H 5.135993 5.141543 4.120517 2.779389 2.753050 6 7 8 9 10 6 C 0.000000 7 C 2.441679 0.000000 8 C 3.720887 1.345326 0.000000 9 H 2.156230 4.597629 5.859557 0.000000 10 H 3.376872 5.340369 6.287483 2.442789 0.000000 11 H 3.841843 4.641767 5.090295 4.279594 2.509970 12 H 3.392292 2.793953 2.817856 4.942218 4.271429 13 H 1.084372 2.605629 3.950348 2.497200 4.276361 14 H 2.559499 1.087126 2.098104 4.615986 5.824794 15 C 4.935302 2.497263 1.431628 7.091323 7.696932 16 C 5.292503 3.052693 2.504958 7.387657 8.389226 17 C 6.127653 3.703161 2.416832 8.273470 8.603529 18 C 7.355039 4.913422 3.711419 9.511048 9.965578 19 C 7.584125 5.205541 4.231284 9.717272 10.488608 20 C 6.655021 4.422333 3.748330 8.731920 9.761399 21 H 4.731059 2.822101 2.784406 6.725944 7.996001 22 H 6.233395 3.931312 2.587643 8.322889 8.339511 23 H 8.277619 5.843658 4.573979 10.427088 10.719368 24 H 8.635110 6.274933 5.313232 10.757627 11.568880 25 H 7.128934 5.083763 4.617634 9.115818 10.364644 26 H 4.116941 2.077663 1.059543 6.153505 6.161197 11 12 13 14 15 11 H 0.000000 12 H 2.405162 0.000000 13 H 4.926013 4.285310 0.000000 14 H 5.512456 3.850850 2.248992 0.000000 15 C 6.500219 4.171721 4.941140 2.758353 0.000000 16 C 7.527910 5.319070 5.002839 2.775076 1.401880 17 C 7.073832 4.669039 6.250910 4.123353 1.392801 18 C 8.465719 6.060701 7.357342 5.140382 2.427896 19 C 9.256223 6.881389 7.386725 5.141185 2.801450 20 C 8.829413 6.555361 6.311567 4.116629 2.411259 21 H 7.460342 5.445449 4.259255 2.179874 2.173212 22 H 6.559227 4.184033 6.536932 4.588726 2.130486 23 H 9.045794 6.655469 8.349378 6.159209 3.409757 24 H 10.326404 7.943895 8.394105 6.159382 3.883720 25 H 9.633773 7.434143 6.634813 4.572712 3.381976 26 H 4.580140 2.181875 4.579253 3.035212 2.085761 16 17 18 19 20 16 C 0.000000 17 C 2.396380 0.000000 18 C 2.776538 1.392422 0.000000 19 C 2.408029 2.397182 1.378288 0.000000 20 C 1.374078 2.756977 2.396009 1.395962 0.000000 21 H 1.083901 3.393299 3.859790 3.375716 2.112398 22 H 3.373555 1.083961 2.155902 3.382799 3.840845 23 H 3.859123 2.157544 1.082611 2.129800 3.376358 24 H 3.391468 3.376570 2.130834 1.082291 2.162843 25 H 2.116202 3.839457 3.382798 2.160459 1.082641 26 H 3.389339 2.503053 3.894787 4.708432 4.496609 21 22 23 24 25 21 H 0.000000 22 H 4.287077 0.000000 23 H 4.942237 2.497770 0.000000 24 H 4.267449 4.275498 2.442559 0.000000 25 H 2.399282 4.923227 4.277759 2.507952 0.000000 26 H 3.811339 2.206342 4.565272 5.765328 5.454926 26 26 H 0.000000 Stoichiometry C14H12 Framework group C1[X(C14H12)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.183104 1.075152 0.000003 2 6 0 -4.701421 -0.202459 0.000001 3 6 0 -3.833064 -1.296517 -0.000002 4 6 0 -2.473197 -1.110321 -0.000003 5 6 0 -1.926310 0.182098 0.000000 6 6 0 -2.803865 1.263786 0.000002 7 6 0 -0.495930 0.466771 -0.000001 8 6 0 0.512161 -0.424103 0.000000 9 1 0 -4.857063 1.922352 0.000005 10 1 0 -5.774779 -0.341497 0.000001 11 1 0 -4.216292 -2.309001 -0.000005 12 1 0 -1.832841 -1.986561 -0.000006 13 1 0 -2.383241 2.263256 0.000004 14 1 0 -0.257992 1.527539 -0.000001 15 6 0 1.920127 -0.164889 0.000000 16 6 0 2.486614 1.117438 -0.000003 17 6 0 2.779475 -1.260980 0.000002 18 6 0 4.162154 -1.096548 0.000003 19 6 0 4.701254 0.171935 0.000001 20 6 0 3.851138 1.279190 -0.000002 21 1 0 1.868340 2.007706 -0.000006 22 1 0 2.342697 -2.253047 0.000004 23 1 0 4.822550 -1.954408 0.000004 24 1 0 5.776628 0.294110 0.000001 25 1 0 4.251536 2.285070 -0.000004 26 1 0 0.284254 -1.458844 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7510398 0.2658465 0.2424202 Standard basis: 4-31G** (6D, 7F) There are 270 symmetry adapted cartesian basis functions of A symmetry. There are 270 symmetry adapted basis functions of A symmetry. 270 basis functions, 448 primitive gaussians, 270 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 736.1657130905 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 35 ShMem 1 Linda. NBasis= 270 RedAO= T EigKep= 6.81D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Initial guess from the checkpoint file: "006-t-stilbene-S0-MP2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000196 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 CalDSu: requested number of processors reduced to: 30 ShMem 1 Linda. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 34 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 40 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 40 ShMem 1 Linda. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 37 ShMem 1 Linda. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. SCF Done: E(RHF) = -536.617014830 A.U. after 14 cycles NFock= 14 Conv=0.98D-08 -V/T= 2.0070 ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 CalDSu: requested number of processors reduced to: 30 ShMem 1 Linda. Range of M.O.s used for correlation: 15 270 NBasis= 270 NAE= 48 NBE= 48 NFC= 14 NFV= 0 NROrb= 256 NOA= 34 NOB= 34 NVA= 222 NVB= 222 Disk-based method using ON**2 memory for 34 occupieds at a time. Estimated scratch disk usage= 895923398 words. Actual scratch disk usage= 877622470 words. GetIJB would need an additional 310196712 words of memory to use all 48 processors. JobTyp=1 Pass 1: I= 15 to 48 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9160232999D-01 E2= -0.2414781036D+00 alpha-beta T2 = 0.4804215262D+00 E2= -0.1361255479D+01 beta-beta T2 = 0.9160232999D-01 E2= -0.2414781036D+00 ANorm= 0.1289816338D+01 E2 = -0.1844211686D+01 EUMP2 = -0.53846122651654D+03 IDoAtm=11111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 0 NonCon= 1 RMS=3.00D-03 Max=8.77D-02 NDo= 1 Estimated number of processors is: 36 AX will form 1 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 1 NonCon= 1 RMS=7.31D-04 Max=1.37D-02 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 2 NonCon= 1 RMS=1.58D-04 Max=5.75D-03 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 3 NonCon= 1 RMS=4.99D-05 Max=1.65D-03 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 4 NonCon= 1 RMS=1.76D-05 Max=4.94D-04 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 5 NonCon= 1 RMS=7.27D-06 Max=2.80D-04 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 6 NonCon= 1 RMS=2.78D-06 Max=1.83D-04 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 7 NonCon= 1 RMS=1.13D-06 Max=4.80D-05 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 8 NonCon= 1 RMS=1.85D-07 Max=4.99D-06 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 9 NonCon= 1 RMS=5.83D-08 Max=1.08D-06 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 10 NonCon= 1 RMS=2.17D-08 Max=6.90D-07 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 11 NonCon= 1 RMS=8.08D-09 Max=1.98D-07 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 12 NonCon= 1 RMS=3.16D-09 Max=7.11D-08 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 13 NonCon= 1 RMS=9.85D-10 Max=2.39D-08 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 14 NonCon= 1 RMS=3.28D-10 Max=1.23D-08 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 15 NonCon= 1 RMS=1.13D-10 Max=4.86D-09 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 16 NonCon= 1 RMS=4.46D-11 Max=1.49D-09 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 17 NonCon= 0 RMS=1.86D-11 Max=4.31D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 15 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 15 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000602902 0.000000015 -0.009906667 2 6 -0.001884505 -0.000000001 0.010304982 3 6 -0.010640556 -0.000000028 0.008246288 4 6 0.013561463 -0.000000021 -0.002170363 5 6 0.006208532 0.000000013 0.001408775 6 6 -0.005931429 0.000000002 -0.005007391 7 6 -0.001205283 -0.000000023 -0.004902074 8 6 -0.015705284 -0.000000029 -0.003499364 9 1 0.001346413 -0.000000002 -0.001525267 10 1 0.001322361 -0.000000003 0.001681252 11 1 -0.002538709 0.000000015 -0.000190486 12 1 -0.000492117 0.000000014 -0.003015216 13 1 -0.002120388 0.000000001 0.000555072 14 1 0.001216932 0.000000002 0.000676916 15 6 0.006811171 0.000000001 -0.011551813 16 6 -0.009127556 -0.000000069 -0.000732382 17 6 0.008127254 0.000000020 0.004258668 18 6 0.000059799 0.000000022 0.010535330 19 6 0.002457089 -0.000000044 -0.010412106 20 6 0.009006704 0.000000015 -0.008268319 21 1 -0.000768008 0.000000031 0.003222930 22 1 0.002006624 0.000000013 -0.000201364 23 1 -0.001476653 0.000000018 0.001626929 24 1 -0.001235176 0.000000000 -0.001662965 25 1 0.002548964 0.000000008 0.000219553 26 1 -0.000944740 0.000000028 0.020309081 ------------------------------------------------------------------- Cartesian Forces: Max 0.020309081 RMS 0.005264059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022470944 RMS 0.004078208 Search for a local minimum. Step number 3 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.64D-03 DEPred=-1.18D-02 R= 7.34D-01 TightC=F SS= 1.41D+00 RLast= 3.69D-01 DXNew= 8.4853D-01 1.1061D+00 Trust test= 7.34D-01 RLast= 3.69D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01295 0.01438 0.01617 0.01627 Eigenvalues --- 0.01638 0.01638 0.01774 0.01923 0.02088 Eigenvalues --- 0.02089 0.02103 0.02103 0.02108 0.02108 Eigenvalues --- 0.02111 0.02115 0.02123 0.02507 0.02517 Eigenvalues --- 0.02554 0.02555 0.02884 0.15849 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16049 0.16247 Eigenvalues --- 0.21093 0.22000 0.22000 0.22000 0.22013 Eigenvalues --- 0.22685 0.23336 0.23523 0.24938 0.27656 Eigenvalues --- 0.30588 0.32783 0.34942 0.35378 0.35545 Eigenvalues --- 0.35634 0.35821 0.35994 0.35994 0.35994 Eigenvalues --- 0.35994 0.35996 0.36004 0.36006 0.36006 Eigenvalues --- 0.36007 0.36162 0.36270 0.36978 0.43531 Eigenvalues --- 0.50687 0.54259 0.54272 0.54462 0.54982 Eigenvalues --- 0.57228 0.59477 RFO step: Lambda=-1.74816736D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.28876. Iteration 1 RMS(Cart)= 0.02625054 RMS(Int)= 0.00013008 Iteration 2 RMS(Cart)= 0.00019932 RMS(Int)= 0.00001034 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60545 0.01214 0.02712 -0.00035 0.02676 2.63221 R2 2.63065 0.00055 -0.01711 0.01475 -0.00237 2.62828 R3 2.04577 -0.00039 -0.00076 -0.00008 -0.00084 2.04493 R4 2.63954 -0.00030 -0.01953 0.01579 -0.00373 2.63581 R5 2.04530 -0.00036 -0.00069 -0.00009 -0.00078 2.04452 R6 2.59375 0.01499 0.03110 0.00247 0.03358 2.62734 R7 2.04579 -0.00020 -0.00075 0.00027 -0.00048 2.04531 R8 2.65197 0.00272 -0.01823 0.01917 0.00095 2.65293 R9 2.05090 -0.00205 -0.00433 -0.00077 -0.00510 2.04580 R10 2.63219 0.00907 0.02418 -0.00327 0.02090 2.65309 R11 2.75604 0.00170 0.00999 -0.00354 0.00645 2.76249 R12 2.04917 -0.00062 -0.00142 0.00002 -0.00140 2.04776 R13 2.54230 0.00299 0.00215 0.00268 0.00483 2.54713 R14 2.05437 -0.00085 -0.00523 0.00231 -0.00292 2.05145 R15 2.70539 0.02247 0.04694 0.01637 0.06331 2.76869 R16 2.00225 0.01994 0.02391 0.02633 0.05024 2.05249 R17 2.64917 0.00508 -0.01941 0.02282 0.00343 2.65260 R18 2.63201 0.01039 0.02398 -0.00054 0.02342 2.65544 R19 2.59663 0.01369 0.03062 0.00045 0.03109 2.62772 R20 2.04828 -0.00118 -0.00304 -0.00001 -0.00305 2.04523 R21 2.63130 0.00007 -0.01723 0.01423 -0.00303 2.62827 R22 2.04839 -0.00030 -0.00133 0.00057 -0.00076 2.04763 R23 2.60459 0.01267 0.02757 0.00022 0.02778 2.63237 R24 2.04584 -0.00041 -0.00075 -0.00014 -0.00088 2.04496 R25 2.63799 0.00027 -0.01905 0.01609 -0.00294 2.63504 R26 2.04523 -0.00033 -0.00067 -0.00005 -0.00071 2.04452 R27 2.04590 -0.00019 -0.00084 0.00036 -0.00048 2.04542 A1 2.09212 0.00110 0.00056 0.00230 0.00284 2.09497 A2 2.08419 0.00149 0.00064 0.00669 0.00735 2.09154 A3 2.10687 -0.00259 -0.00121 -0.00900 -0.01019 2.09668 A4 2.08530 -0.00016 0.00083 -0.00160 -0.00078 2.08452 A5 2.08502 0.00224 0.00123 0.00849 0.00972 2.09474 A6 2.11287 -0.00207 -0.00206 -0.00688 -0.00894 2.10393 A7 2.10561 -0.00105 -0.00143 -0.00135 -0.00277 2.10284 A8 2.10886 -0.00207 -0.00271 -0.00732 -0.01004 2.09882 A9 2.06871 0.00312 0.00415 0.00867 0.01281 2.08152 A10 2.10718 0.00014 -0.00062 0.00202 0.00143 2.10860 A11 2.06582 0.00226 0.00027 0.00844 0.00870 2.07451 A12 2.11019 -0.00239 0.00034 -0.01046 -0.01012 2.10007 A13 2.05971 -0.00020 0.00194 -0.00304 -0.00110 2.05860 A14 2.16755 -0.00381 -0.00038 -0.00799 -0.00837 2.15918 A15 2.05593 0.00401 -0.00155 0.01103 0.00948 2.06541 A16 2.11646 0.00017 -0.00128 0.00167 0.00038 2.11683 A17 2.10507 -0.00224 -0.00248 -0.00708 -0.00955 2.09552 A18 2.06166 0.00207 0.00376 0.00540 0.00917 2.07083 A19 2.22139 -0.00331 -0.00820 -0.00016 -0.00836 2.21303 A20 1.98790 0.00279 0.01112 -0.00199 0.00913 1.99703 A21 2.07389 0.00052 -0.00292 0.00215 -0.00077 2.07312 A22 2.23578 -0.00516 -0.03012 0.01303 -0.01709 2.21868 A23 2.07775 -0.00140 0.01338 -0.02166 -0.00828 2.06947 A24 1.96966 0.00656 0.01674 0.00863 0.02537 1.99503 A25 2.16885 -0.00304 0.00364 -0.01034 -0.00670 2.16215 A26 2.05365 0.00477 -0.00756 0.01892 0.01136 2.06500 A27 2.06069 -0.00173 0.00392 -0.00858 -0.00466 2.05604 A28 2.10477 0.00122 -0.00141 0.00610 0.00473 2.10951 A29 2.11860 -0.00378 -0.00126 -0.01439 -0.01567 2.10292 A30 2.05982 0.00256 0.00267 0.00829 0.01094 2.07076 A31 2.11735 0.00060 -0.00250 0.00392 0.00138 2.11873 A32 2.06194 0.00174 0.00431 0.00387 0.00819 2.07013 A33 2.10390 -0.00234 -0.00181 -0.00778 -0.00958 2.09432 A34 2.09103 0.00136 0.00042 0.00287 0.00325 2.09428 A35 2.10849 -0.00289 -0.00137 -0.00978 -0.01113 2.09736 A36 2.08366 0.00153 0.00095 0.00691 0.00788 2.09154 A37 2.08495 -0.00012 0.00126 -0.00217 -0.00092 2.08403 A38 2.08579 0.00215 0.00092 0.00858 0.00951 2.09530 A39 2.11245 -0.00203 -0.00218 -0.00641 -0.00859 2.10386 A40 2.10758 -0.00132 -0.00169 -0.00214 -0.00379 2.10379 A41 2.06762 0.00327 0.00404 0.00931 0.01333 2.08095 A42 2.10799 -0.00195 -0.00235 -0.00717 -0.00954 2.09845 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D37 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D59 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.022471 0.000450 NO RMS Force 0.004078 0.000300 NO Maximum Displacement 0.115583 0.001800 NO RMS Displacement 0.026240 0.001200 NO Predicted change in Energy=-2.895838D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043727 0.000003 0.084085 2 6 0 -0.071517 -0.000001 1.476713 3 6 0 1.129334 -0.000003 2.186255 4 6 0 2.346063 -0.000002 1.513515 5 6 0 2.392010 0.000002 0.110400 6 6 0 1.174011 0.000004 -0.587856 7 6 0 3.633938 0.000003 -0.660714 8 6 0 4.889179 0.000004 -0.169640 9 1 0 -0.971494 0.000005 -0.472922 10 1 0 -1.018908 -0.000002 1.999191 11 1 0 1.123217 -0.000006 3.268568 12 1 0 3.262138 -0.000005 2.090410 13 1 0 1.196230 0.000007 -1.671257 14 1 0 3.493847 0.000003 -1.737218 15 6 0 6.138238 0.000006 -0.935441 16 6 0 6.196267 -0.000002 -2.337935 17 6 0 7.353065 0.000014 -0.229205 18 6 0 8.576103 0.000016 -0.891444 19 6 0 8.614006 0.000009 -2.283918 20 6 0 7.418331 0.000000 -3.001363 21 1 0 5.287125 -0.000009 -2.925139 22 1 0 7.323539 0.000019 0.853951 23 1 0 9.499811 0.000021 -0.327707 24 1 0 9.564877 0.000009 -2.800039 25 1 0 7.432177 -0.000006 -4.083664 26 1 0 5.025414 0.000005 0.907912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392906 0.000000 3 C 2.407320 1.394809 0.000000 4 C 2.784667 2.417861 1.390327 0.000000 5 C 2.435880 2.817052 2.429718 1.403868 0.000000 6 C 1.390824 2.411179 2.774470 2.406131 1.403953 7 C 3.752325 4.277732 3.791869 2.527032 1.461848 8 C 4.939427 5.226757 4.436967 3.049664 2.512821 9 H 1.082131 2.147332 3.388908 3.866797 3.413712 10 H 2.149095 1.081911 2.156370 3.399840 3.898961 11 H 3.391562 2.153633 1.082330 2.139056 3.403507 12 H 3.867051 3.389673 2.134957 1.082589 2.162767 13 H 2.149120 3.393656 3.858092 3.385985 2.145738 14 H 3.978891 4.800122 4.580891 3.447415 2.151217 15 C 6.265471 6.661798 5.902043 4.514197 3.889474 16 C 6.693557 7.337347 6.792798 5.445892 4.524015 17 C 7.403424 7.618043 6.676023 5.301617 4.972665 18 C 8.674856 8.966020 8.057705 6.678115 6.264718 19 C 8.975732 9.464706 8.717956 7.328547 6.666782 20 C 8.074794 8.726453 8.152476 6.790583 5.911595 21 H 6.121553 6.934792 6.588898 5.324612 4.194780 22 H 7.407382 7.421232 6.335867 5.020984 4.987268 23 H 9.552418 9.739931 8.739845 7.386894 7.121289 24 H 10.032121 10.542803 9.799057 8.409400 7.740844 25 H 8.559164 9.339338 8.890316 7.562868 6.556939 26 H 5.135649 5.128572 4.100440 2.746939 2.751516 6 7 8 9 10 6 C 0.000000 7 C 2.461006 0.000000 8 C 3.738633 1.347881 0.000000 9 H 2.148581 4.609259 5.868515 0.000000 10 H 3.391416 5.359484 6.293593 2.472568 0.000000 11 H 3.856758 4.662936 5.099386 4.287955 2.489983 12 H 3.396083 2.776133 2.784796 4.949173 4.282017 13 H 1.083629 2.638867 3.986568 2.476900 4.287076 14 H 2.588952 1.085581 2.098631 4.640874 5.858814 15 C 4.976381 2.519325 1.465128 7.124761 7.735425 16 C 5.318443 3.062450 2.531794 7.406421 8.418397 17 C 6.189454 3.744077 2.464607 8.328127 8.663468 18 C 7.408315 4.947548 3.756915 9.556766 10.020978 19 C 7.630868 5.237926 4.283048 9.755076 10.542203 20 C 6.694516 4.449749 3.796744 8.762544 9.807779 21 H 4.730814 2.803685 2.784086 6.721881 8.000942 22 H 6.316288 3.988404 2.640804 8.400486 8.420688 23 H 8.329863 5.875318 4.613341 10.472312 10.773017 24 H 8.677580 6.304978 5.364807 10.790301 11.621063 25 H 7.168356 5.113044 4.667593 9.146538 10.412587 26 H 4.131662 2.096853 1.086130 6.153829 6.142045 11 12 13 14 15 11 H 0.000000 12 H 2.441933 0.000000 13 H 4.940364 4.291633 0.000000 14 H 5.538752 3.834634 2.298563 0.000000 15 C 6.544014 4.174653 4.996486 2.763268 0.000000 16 C 7.560999 5.312189 5.044287 2.768382 1.403694 17 C 7.144607 4.702797 6.323459 4.143389 1.405196 18 C 8.535291 6.093412 7.420959 5.152151 2.438262 19 C 9.324269 6.912107 7.443034 5.149263 2.819186 20 C 8.884846 6.572677 6.362682 4.123062 2.430364 21 H 7.463252 5.408909 4.278743 2.151047 2.164091 22 H 6.653898 4.245445 6.627261 4.623927 2.146360 23 H 9.115948 6.689981 8.411574 6.169143 3.416067 24 H 10.396615 7.977531 8.444430 6.163359 3.901099 25 H 9.688049 7.450397 6.686311 4.584349 3.403761 26 H 4.560684 2.123074 4.616792 3.056535 2.153213 16 17 18 19 20 16 C 0.000000 17 C 2.405187 0.000000 18 C 2.784952 1.390821 0.000000 19 C 2.418342 2.410771 1.392990 0.000000 20 C 1.390531 2.772927 2.406698 1.394406 0.000000 21 H 1.082289 3.396494 3.866949 3.388112 2.132569 22 H 3.385097 1.083558 2.148330 3.392864 3.856480 23 H 3.867094 2.149004 1.082144 2.147420 3.388362 24 H 3.400158 3.391356 2.149513 1.081914 2.155967 25 H 2.138936 3.855271 3.390993 2.153092 1.082390 26 H 3.450568 2.590558 3.980587 4.802683 4.583501 21 22 23 24 25 21 H 0.000000 22 H 4.292843 0.000000 23 H 4.949079 2.476384 0.000000 24 H 4.279581 4.286635 2.473188 0.000000 25 H 2.437916 4.938810 4.287461 2.489197 0.000000 26 H 3.841975 2.298758 4.641872 5.861367 5.541510 26 26 H 0.000000 Stoichiometry C14H12 Framework group C1[X(C14H12)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.201943 1.083650 0.000005 2 6 0 -4.726615 -0.206662 0.000000 3 6 0 -3.859509 -1.299191 -0.000005 4 6 0 -2.482557 -1.106803 -0.000005 5 6 0 -1.937176 0.186798 0.000000 6 6 0 -2.824336 1.274931 0.000005 7 6 0 -0.501468 0.462012 0.000000 8 6 0 0.494658 -0.446016 -0.000001 9 1 0 -4.868703 1.935964 0.000010 10 1 0 -5.798280 -0.355210 -0.000001 11 1 0 -4.252815 -2.307530 -0.000010 12 1 0 -1.833836 -1.973499 -0.000010 13 1 0 -2.415605 2.278520 0.000010 14 1 0 -0.246752 1.517287 0.000002 15 6 0 1.935122 -0.178317 0.000000 16 6 0 2.491561 1.110377 -0.000006 17 6 0 2.816462 -1.272765 0.000005 18 6 0 4.195543 -1.092440 0.000006 19 6 0 4.729601 0.194106 0.000001 20 6 0 3.870158 1.292161 -0.000005 21 1 0 1.853005 1.984216 -0.000011 22 1 0 2.400995 -2.273508 0.000009 23 1 0 4.856102 -1.949584 0.000009 24 1 0 5.802240 0.335472 0.000000 25 1 0 4.270678 2.297721 -0.000010 26 1 0 0.235967 -1.500889 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7270933 0.2626524 0.2395781 Standard basis: 4-31G** (6D, 7F) There are 270 symmetry adapted cartesian basis functions of A symmetry. There are 270 symmetry adapted basis functions of A symmetry. 270 basis functions, 448 primitive gaussians, 270 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 732.2473005170 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 35 ShMem 1 Linda. NBasis= 270 RedAO= T EigKep= 7.13D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Initial guess from the checkpoint file: "006-t-stilbene-S0-MP2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000308 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 CalDSu: requested number of processors reduced to: 30 ShMem 1 Linda. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 40 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 40 ShMem 1 Linda. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 37 ShMem 1 Linda. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. SCF Done: E(RHF) = -536.617889056 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0077 ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 CalDSu: requested number of processors reduced to: 30 ShMem 1 Linda. Range of M.O.s used for correlation: 15 270 NBasis= 270 NAE= 48 NBE= 48 NFC= 14 NFV= 0 NROrb= 256 NOA= 34 NOB= 34 NVA= 222 NVB= 222 Disk-based method using ON**2 memory for 34 occupieds at a time. Estimated scratch disk usage= 892303634 words. Actual scratch disk usage= 873997586 words. GetIJB would need an additional 310185114 words of memory to use all 48 processors. JobTyp=1 Pass 1: I= 15 to 48 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9209970263D-01 E2= -0.2414072347D+00 alpha-beta T2 = 0.4838394145D+00 E2= -0.1363173329D+01 beta-beta T2 = 0.9209970263D-01 E2= -0.2414072347D+00 ANorm= 0.1291525772D+01 E2 = -0.1845987799D+01 EUMP2 = -0.53846387685430D+03 IDoAtm=11111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 0 NonCon= 1 RMS=3.02D-03 Max=8.88D-02 NDo= 1 Estimated number of processors is: 36 AX will form 1 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 1 NonCon= 1 RMS=7.36D-04 Max=1.39D-02 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 2 NonCon= 1 RMS=1.52D-04 Max=5.82D-03 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 3 NonCon= 1 RMS=4.50D-05 Max=1.86D-03 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 4 NonCon= 1 RMS=1.57D-05 Max=6.38D-04 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 5 NonCon= 1 RMS=6.67D-06 Max=3.29D-04 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 6 NonCon= 1 RMS=2.77D-06 Max=1.92D-04 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 7 NonCon= 1 RMS=1.11D-06 Max=3.65D-05 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 8 NonCon= 1 RMS=1.72D-07 Max=3.67D-06 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 9 NonCon= 1 RMS=5.10D-08 Max=1.04D-06 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=2.74D-07 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 11 NonCon= 1 RMS=3.63D-09 Max=1.21D-07 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 12 NonCon= 1 RMS=1.57D-09 Max=5.94D-08 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 13 NonCon= 1 RMS=4.49D-10 Max=1.81D-08 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 14 NonCon= 1 RMS=1.80D-10 Max=3.82D-09 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 15 NonCon= 1 RMS=6.45D-11 Max=1.78D-09 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 16 NonCon= 0 RMS=1.76D-11 Max=5.97D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 15 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 15 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000236461 0.000000059 0.000512905 2 6 0.000206432 -0.000000025 -0.000601883 3 6 0.000914574 -0.000000050 -0.000570393 4 6 -0.000502422 -0.000000056 0.001383904 5 6 -0.000228115 -0.000000044 -0.000279659 6 6 0.000268375 0.000000054 0.000281451 7 6 0.000439194 0.000000051 -0.001365083 8 6 0.001834139 -0.000000048 0.000650258 9 1 0.000430722 -0.000000032 -0.000500177 10 1 0.000433515 0.000000023 0.000457514 11 1 -0.000608310 0.000000029 -0.000176829 12 1 -0.000141147 0.000000028 -0.000647682 13 1 -0.000708258 -0.000000027 0.000080305 14 1 0.000349857 0.000000014 -0.000020555 15 6 -0.000408600 0.000000013 0.001369968 16 6 0.000326223 0.000000016 -0.001587398 17 6 -0.001081456 -0.000000044 -0.000175739 18 6 -0.000486542 -0.000000021 -0.000716418 19 6 -0.000089705 -0.000000052 0.000719497 20 6 -0.000975152 0.000000006 0.000447140 21 1 -0.000440102 -0.000000027 0.000868535 22 1 0.000666343 0.000000022 0.000009598 23 1 -0.000507336 0.000000030 0.000557284 24 1 -0.000413416 0.000000015 -0.000428789 25 1 0.000572547 0.000000026 0.000221513 26 1 -0.000087821 0.000000040 -0.000489267 ------------------------------------------------------------------- Cartesian Forces: Max 0.001834139 RMS 0.000551437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003090533 RMS 0.000576850 Search for a local minimum. Step number 4 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.65D-03 DEPred=-2.90D-03 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 1.4270D+00 3.6670D-01 Trust test= 9.15D-01 RLast= 1.22D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01295 0.01432 0.01606 0.01614 Eigenvalues --- 0.01634 0.01635 0.01770 0.01917 0.02086 Eigenvalues --- 0.02087 0.02094 0.02094 0.02099 0.02099 Eigenvalues --- 0.02102 0.02104 0.02120 0.02504 0.02514 Eigenvalues --- 0.02550 0.02552 0.02884 0.15017 0.15959 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16034 0.16128 Eigenvalues --- 0.21188 0.21983 0.22000 0.22000 0.22002 Eigenvalues --- 0.22724 0.23318 0.23515 0.24869 0.27706 Eigenvalues --- 0.31392 0.32274 0.35221 0.35387 0.35525 Eigenvalues --- 0.35629 0.35969 0.35982 0.35994 0.35994 Eigenvalues --- 0.35994 0.35995 0.36003 0.36005 0.36006 Eigenvalues --- 0.36006 0.36168 0.36951 0.39130 0.43068 Eigenvalues --- 0.53227 0.54262 0.54411 0.54591 0.55120 Eigenvalues --- 0.57241 0.61407 RFO step: Lambda=-1.41889572D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01812. Iteration 1 RMS(Cart)= 0.01179407 RMS(Int)= 0.00003037 Iteration 2 RMS(Cart)= 0.00005514 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63221 -0.00036 -0.00048 -0.00010 -0.00058 2.63163 R2 2.62828 -0.00085 0.00004 -0.00104 -0.00100 2.62727 R3 2.04493 -0.00011 0.00002 -0.00031 -0.00029 2.04464 R4 2.63581 -0.00057 0.00007 -0.00077 -0.00070 2.63511 R5 2.04452 -0.00016 0.00001 -0.00044 -0.00042 2.04409 R6 2.62734 -0.00099 -0.00061 -0.00090 -0.00151 2.62582 R7 2.04531 -0.00017 0.00001 -0.00045 -0.00045 2.04486 R8 2.65293 0.00020 -0.00002 0.00156 0.00155 2.65447 R9 2.04580 -0.00046 0.00009 -0.00198 -0.00189 2.04391 R10 2.65309 -0.00030 -0.00038 0.00026 -0.00012 2.65297 R11 2.76249 -0.00029 -0.00012 0.00124 0.00112 2.76362 R12 2.04776 -0.00009 0.00003 -0.00030 -0.00027 2.04749 R13 2.54713 -0.00049 -0.00009 0.00017 0.00008 2.54721 R14 2.05145 -0.00002 0.00005 -0.00066 -0.00061 2.05084 R15 2.76869 -0.00309 -0.00115 -0.00612 -0.00727 2.76142 R16 2.05249 -0.00050 -0.00091 -0.00018 -0.00109 2.05139 R17 2.65260 -0.00006 -0.00006 0.00101 0.00095 2.65354 R18 2.65544 -0.00136 -0.00042 -0.00248 -0.00290 2.65253 R19 2.62772 -0.00106 -0.00056 -0.00121 -0.00177 2.62595 R20 2.04523 -0.00010 0.00006 -0.00073 -0.00067 2.04456 R21 2.62827 -0.00099 0.00005 -0.00137 -0.00131 2.62696 R22 2.04763 -0.00001 0.00001 -0.00003 -0.00002 2.04761 R23 2.63237 -0.00022 -0.00050 0.00044 -0.00007 2.63230 R24 2.04496 -0.00014 0.00002 -0.00039 -0.00037 2.04458 R25 2.63504 -0.00031 0.00005 -0.00019 -0.00013 2.63491 R26 2.04452 -0.00016 0.00001 -0.00044 -0.00042 2.04410 R27 2.04542 -0.00021 0.00001 -0.00057 -0.00057 2.04485 A1 2.09497 0.00002 -0.00005 0.00012 0.00007 2.09504 A2 2.09154 0.00066 -0.00013 0.00427 0.00414 2.09568 A3 2.09668 -0.00067 0.00018 -0.00439 -0.00421 2.09247 A4 2.08452 0.00017 0.00001 0.00026 0.00027 2.08479 A5 2.09474 0.00054 -0.00018 0.00402 0.00385 2.09858 A6 2.10393 -0.00071 0.00016 -0.00428 -0.00412 2.09981 A7 2.10284 0.00003 0.00005 0.00008 0.00013 2.10297 A8 2.09882 -0.00064 0.00018 -0.00443 -0.00425 2.09458 A9 2.08152 0.00061 -0.00023 0.00435 0.00412 2.08564 A10 2.10860 -0.00016 -0.00003 -0.00004 -0.00006 2.10854 A11 2.07451 0.00057 -0.00016 0.00258 0.00242 2.07694 A12 2.10007 -0.00040 0.00018 -0.00254 -0.00236 2.09771 A13 2.05860 0.00008 0.00002 -0.00055 -0.00053 2.05807 A14 2.15918 -0.00068 0.00015 -0.00054 -0.00039 2.15879 A15 2.06541 0.00060 -0.00017 0.00109 0.00092 2.06632 A16 2.11683 -0.00014 -0.00001 0.00013 0.00012 2.11695 A17 2.09552 -0.00065 0.00017 -0.00478 -0.00461 2.09092 A18 2.07083 0.00079 -0.00017 0.00465 0.00448 2.07532 A19 2.21303 -0.00081 0.00015 -0.00051 -0.00036 2.21267 A20 1.99703 0.00076 -0.00017 0.00228 0.00211 1.99915 A21 2.07312 0.00005 0.00001 -0.00177 -0.00175 2.07137 A22 2.21868 -0.00241 0.00031 -0.00868 -0.00837 2.21031 A23 2.06947 0.00118 0.00015 0.00398 0.00413 2.07360 A24 1.99503 0.00123 -0.00046 0.00470 0.00424 1.99927 A25 2.16215 -0.00176 0.00012 -0.00565 -0.00553 2.15662 A26 2.06500 0.00080 -0.00021 0.00272 0.00252 2.06752 A27 2.05604 0.00097 0.00008 0.00293 0.00301 2.05905 A28 2.10951 -0.00046 -0.00009 -0.00126 -0.00135 2.10816 A29 2.10292 -0.00076 0.00028 -0.00538 -0.00509 2.09783 A30 2.07076 0.00122 -0.00020 0.00664 0.00644 2.07720 A31 2.11873 -0.00062 -0.00003 -0.00224 -0.00226 2.11647 A32 2.07013 0.00099 -0.00015 0.00557 0.00542 2.07556 A33 2.09432 -0.00037 0.00017 -0.00333 -0.00316 2.09116 A34 2.09428 0.00015 -0.00006 0.00075 0.00069 2.09497 A35 2.09736 -0.00083 0.00020 -0.00532 -0.00511 2.09225 A36 2.09154 0.00068 -0.00014 0.00457 0.00442 2.09597 A37 2.08403 0.00021 0.00002 0.00077 0.00079 2.08482 A38 2.09530 0.00048 -0.00017 0.00353 0.00336 2.09866 A39 2.10386 -0.00069 0.00016 -0.00430 -0.00415 2.09971 A40 2.10379 -0.00026 0.00007 -0.00095 -0.00088 2.10291 A41 2.08095 0.00072 -0.00024 0.00460 0.00435 2.08530 A42 2.09845 -0.00046 0.00017 -0.00365 -0.00348 2.09497 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D36 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D47 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D55 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D59 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003091 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.043424 0.001800 NO RMS Displacement 0.011807 0.001200 NO Predicted change in Energy=-7.210522D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037088 0.000006 0.075065 2 6 0 -0.070582 0.000000 1.467261 3 6 0 1.126835 -0.000005 2.181858 4 6 0 2.345880 -0.000005 1.514990 5 6 0 2.398089 0.000001 0.111274 6 6 0 1.182884 0.000006 -0.591706 7 6 0 3.644232 0.000003 -0.654146 8 6 0 4.896949 0.000003 -0.156552 9 1 0 -0.960101 0.000009 -0.489486 10 1 0 -1.017910 -0.000001 1.989389 11 1 0 1.111394 -0.000010 3.263842 12 1 0 3.259906 -0.000009 2.093254 13 1 0 1.204478 0.000011 -1.674975 14 1 0 3.511654 0.000005 -1.731276 15 6 0 6.140292 0.000004 -0.924306 16 6 0 6.186115 -0.000005 -2.327753 17 6 0 7.357792 0.000016 -0.225770 18 6 0 8.574909 0.000018 -0.897393 19 6 0 8.602680 0.000009 -2.290069 20 6 0 7.402438 -0.000002 -2.999709 21 1 0 5.269253 -0.000015 -2.902160 22 1 0 7.340312 0.000023 0.857638 23 1 0 9.500050 0.000027 -0.336393 24 1 0 9.547815 0.000011 -2.816161 25 1 0 7.413024 -0.000010 -4.081747 26 1 0 5.031972 0.000003 0.920569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392598 0.000000 3 C 2.406926 1.394438 0.000000 4 C 2.784227 2.416934 1.389527 0.000000 5 C 2.435446 2.816565 2.429693 1.404686 0.000000 6 C 1.390294 2.410503 2.774131 2.406393 1.403889 7 C 3.752848 4.277875 3.792124 2.528017 1.462443 8 C 4.939471 5.226197 4.436431 3.049918 2.513172 9 H 1.081976 2.149443 3.389895 3.866192 3.411503 10 H 2.150964 1.081687 2.153364 3.397078 3.898252 11 H 3.389293 2.150528 1.082094 2.140664 3.405036 12 H 3.865651 3.388808 2.134910 1.081588 2.161243 13 H 2.145724 3.391081 3.857615 3.388019 2.148346 14 H 3.982014 4.802401 4.582574 3.449242 2.152909 15 C 6.257697 6.655415 5.897712 4.510845 3.882848 16 C 6.670967 7.317677 6.777382 5.432686 4.505329 17 C 7.400997 7.618864 6.679932 5.305610 4.971142 18 C 8.666728 8.963041 8.059503 6.679849 6.258635 19 C 8.957648 9.452143 8.711280 7.322979 6.653074 20 C 8.049894 8.706311 8.138294 6.778738 5.892514 21 H 6.084499 6.899687 6.557962 5.296916 4.162255 22 H 7.418791 7.435926 6.353020 5.037506 4.998263 23 H 9.546010 9.739105 8.743701 7.389842 7.116056 24 H 10.011471 10.529067 9.792502 8.403971 7.725830 25 H 8.531311 9.316429 8.874059 7.549795 6.536895 26 H 5.139090 5.131757 4.103772 2.751077 2.755412 6 7 8 9 10 6 C 0.000000 7 C 2.462140 0.000000 8 C 3.739470 1.347925 0.000000 9 H 2.145422 4.607276 5.866505 0.000000 10 H 3.391983 5.359463 6.292108 2.479549 0.000000 11 H 3.856211 4.665394 5.101914 4.287023 2.481565 12 H 3.394559 2.774151 2.782361 4.947627 4.279077 13 H 1.083484 2.644710 3.992487 2.467952 4.285624 14 H 2.592641 1.085259 2.097332 4.640973 5.861766 15 C 4.968553 2.510638 1.461283 7.113695 7.728484 16 C 5.295865 3.043375 2.525087 7.378864 8.398553 17 C 6.185742 3.738186 2.461816 8.322073 8.663678 18 C 7.398343 4.936673 3.751831 9.543731 10.017768 19 C 7.611689 5.221346 4.276019 9.730821 10.529460 20 C 6.669433 4.430099 3.789594 8.731167 9.787408 21 H 4.694316 2.773852 2.770735 6.680258 7.965907 22 H 6.325703 3.993307 2.645488 8.409020 8.434497 23 H 8.321084 5.864433 4.606612 10.461271 10.772035 24 H 8.655649 6.287018 5.357618 10.762421 11.607233 25 H 7.141080 5.094334 4.662380 9.111178 10.389386 26 H 4.135511 2.098940 1.085551 6.155745 6.143569 11 12 13 14 15 11 H 0.000000 12 H 2.446709 0.000000 13 H 4.939695 4.292358 0.000000 14 H 5.541882 3.832807 2.307862 0.000000 15 C 6.544494 4.171605 4.992571 2.749717 0.000000 16 C 7.551075 5.301698 5.024224 2.740169 1.404195 17 C 7.155060 4.708560 6.321666 4.130294 1.403659 18 C 8.545170 6.098624 7.411335 5.131463 2.434766 19 C 9.325519 6.910771 7.423728 5.121601 2.815789 20 C 8.877461 6.564971 6.337951 4.092325 2.429056 21 H 7.436893 5.384388 4.245983 2.111900 2.161161 22 H 6.677518 4.263386 6.637966 4.621808 2.148342 23 H 9.128595 6.696460 8.402875 6.148706 3.410808 24 H 10.399021 7.977477 8.421019 6.132880 3.897477 25 H 9.678235 7.441708 6.658723 4.554712 3.404304 26 H 4.567479 2.124948 4.624560 3.056739 2.152194 16 17 18 19 20 16 C 0.000000 17 C 2.406483 0.000000 18 C 2.784289 1.390126 0.000000 19 C 2.416859 2.410618 1.392954 0.000000 20 C 1.389592 2.774299 2.407161 1.394335 0.000000 21 H 1.081933 3.394858 3.866064 3.389158 2.135414 22 H 3.388051 1.083549 2.145778 3.391406 3.857848 23 H 3.866223 2.145112 1.081946 2.149913 3.390166 24 H 3.396994 3.392098 2.151329 1.081689 2.153214 25 H 2.140514 3.856373 3.389704 2.150673 1.082090 26 H 3.447266 2.592978 3.982134 4.801891 4.581233 21 22 23 24 25 21 H 0.000000 22 H 4.292478 0.000000 23 H 4.948010 2.467828 0.000000 24 H 4.279426 4.286008 2.480228 0.000000 25 H 2.446871 4.939921 4.287582 2.481741 0.000000 26 H 3.830086 2.309198 4.641516 5.861398 5.540088 26 26 H 0.000000 Stoichiometry C14H12 Framework group C1[X(C14H12)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.193082 1.088548 0.000008 2 6 0 -4.722394 -0.199535 0.000001 3 6 0 -3.859853 -1.295199 -0.000007 4 6 0 -2.482919 -1.108555 -0.000008 5 6 0 -1.932008 0.183591 0.000000 6 6 0 -2.815316 1.274770 0.000008 7 6 0 -0.494514 0.452571 0.000001 8 6 0 0.497296 -0.460234 -0.000002 9 1 0 -4.853054 1.945933 0.000014 10 1 0 -5.793814 -0.348219 0.000001 11 1 0 -4.261335 -2.300058 -0.000013 12 1 0 -1.836245 -1.975530 -0.000014 13 1 0 -2.407629 2.278627 0.000013 14 1 0 -0.232993 1.505848 0.000004 15 6 0 1.933011 -0.188073 -0.000001 16 6 0 2.477862 1.106107 -0.000009 17 6 0 2.820051 -1.275923 0.000007 18 6 0 4.196886 -1.084150 0.000009 19 6 0 4.721027 0.206430 0.000001 20 6 0 3.854074 1.298475 -0.000008 21 1 0 1.827159 1.970494 -0.000017 22 1 0 2.416157 -2.281382 0.000013 23 1 0 4.860116 -1.938979 0.000016 24 1 0 5.791816 0.359600 0.000002 25 1 0 4.251041 2.305121 -0.000014 26 1 0 0.238061 -1.514377 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7253700 0.2634275 0.2402095 Standard basis: 4-31G** (6D, 7F) There are 270 symmetry adapted cartesian basis functions of A symmetry. There are 270 symmetry adapted basis functions of A symmetry. 270 basis functions, 448 primitive gaussians, 270 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 732.7754869586 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 35 ShMem 1 Linda. NBasis= 270 RedAO= T EigKep= 7.11D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Initial guess from the checkpoint file: "006-t-stilbene-S0-MP2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000146 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 CalDSu: requested number of processors reduced to: 30 ShMem 1 Linda. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 40 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 40 ShMem 1 Linda. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. SCF Done: E(RHF) = -536.617998573 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0076 ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 CalDSu: requested number of processors reduced to: 30 ShMem 1 Linda. Range of M.O.s used for correlation: 15 270 NBasis= 270 NAE= 48 NBE= 48 NFC= 14 NFV= 0 NROrb= 256 NOA= 34 NOB= 34 NVA= 222 NVB= 222 Disk-based method using ON**2 memory for 34 occupieds at a time. Estimated scratch disk usage= 892711860 words. Actual scratch disk usage= 874448820 words. GetIJB would need an additional 310187660 words of memory to use all 48 processors. JobTyp=1 Pass 1: I= 15 to 48 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9208105108D-01 E2= -0.2414360567D+00 alpha-beta T2 = 0.4836293095D+00 E2= -0.1363084757D+01 beta-beta T2 = 0.9208105108D-01 E2= -0.2414360567D+00 ANorm= 0.1291429987D+01 E2 = -0.1845956870D+01 EUMP2 = -0.53846395544302D+03 IDoAtm=11111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 0 NonCon= 1 RMS=3.02D-03 Max=8.93D-02 NDo= 1 Estimated number of processors is: 36 AX will form 1 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 1 NonCon= 1 RMS=7.36D-04 Max=1.39D-02 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 2 NonCon= 1 RMS=1.52D-04 Max=5.88D-03 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 3 NonCon= 1 RMS=4.54D-05 Max=1.86D-03 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 4 NonCon= 1 RMS=1.59D-05 Max=6.33D-04 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 5 NonCon= 1 RMS=6.80D-06 Max=3.36D-04 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 6 NonCon= 1 RMS=2.80D-06 Max=1.93D-04 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 7 NonCon= 1 RMS=1.12D-06 Max=3.75D-05 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 8 NonCon= 1 RMS=1.72D-07 Max=3.68D-06 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 9 NonCon= 1 RMS=5.08D-08 Max=1.03D-06 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 10 NonCon= 1 RMS=1.13D-08 Max=3.43D-07 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 11 NonCon= 1 RMS=3.88D-09 Max=1.58D-07 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 12 NonCon= 1 RMS=1.63D-09 Max=7.17D-08 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 13 NonCon= 1 RMS=4.65D-10 Max=1.97D-08 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 14 NonCon= 1 RMS=1.84D-10 Max=3.85D-09 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 15 NonCon= 1 RMS=5.98D-11 Max=1.42D-09 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 16 NonCon= 0 RMS=1.91D-11 Max=7.08D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 15 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 15 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054320 -0.000000005 0.000441584 2 6 -0.000045376 -0.000000006 -0.000474557 3 6 0.000444826 0.000000025 -0.000384336 4 6 -0.000243705 0.000000009 0.000105640 5 6 -0.000031820 -0.000000013 -0.000295946 6 6 0.000391846 -0.000000002 0.000230930 7 6 -0.000412911 0.000000014 0.000008201 8 6 -0.000214660 -0.000000010 0.000757340 9 1 0.000071944 0.000000006 -0.000133840 10 1 0.000061268 -0.000000005 0.000136917 11 1 -0.000119669 -0.000000008 -0.000003593 12 1 0.000350543 -0.000000013 -0.000087299 13 1 -0.000136297 0.000000005 -0.000019682 14 1 -0.000077042 0.000000009 0.000055747 15 6 0.000209951 0.000000022 0.000129705 16 6 0.000444701 -0.000000003 -0.000623598 17 6 -0.000332496 -0.000000010 -0.000161264 18 6 0.000153205 0.000000007 -0.000726126 19 6 0.000121850 0.000000019 0.000741867 20 6 -0.000596292 0.000000011 0.000328412 21 1 -0.000040792 -0.000000029 0.000189264 22 1 0.000125573 -0.000000004 -0.000030867 23 1 -0.000026110 -0.000000008 0.000098678 24 1 -0.000052850 -0.000000006 -0.000114638 25 1 0.000180104 -0.000000007 -0.000004859 26 1 -0.000171471 0.000000001 -0.000163681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757340 RMS 0.000244900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000840712 RMS 0.000189107 Search for a local minimum. Step number 5 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.86D-05 DEPred=-7.21D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 1.4270D+00 7.4515D-02 Trust test= 1.09D+00 RLast= 2.48D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.01295 0.01432 0.01606 0.01613 Eigenvalues --- 0.01633 0.01633 0.01767 0.01915 0.02086 Eigenvalues --- 0.02087 0.02091 0.02091 0.02095 0.02095 Eigenvalues --- 0.02098 0.02099 0.02118 0.02503 0.02513 Eigenvalues --- 0.02549 0.02550 0.02884 0.12272 0.15953 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.16110 0.16186 Eigenvalues --- 0.21289 0.21987 0.22000 0.22000 0.22294 Eigenvalues --- 0.22863 0.23316 0.23845 0.25553 0.27764 Eigenvalues --- 0.30937 0.33664 0.35299 0.35386 0.35613 Eigenvalues --- 0.35848 0.35969 0.35987 0.35994 0.35994 Eigenvalues --- 0.35994 0.35995 0.36003 0.36006 0.36006 Eigenvalues --- 0.36109 0.36939 0.37937 0.38685 0.42527 Eigenvalues --- 0.52573 0.54233 0.54321 0.54656 0.55667 Eigenvalues --- 0.57536 0.60433 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-8.62883209D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09484 -0.09484 Iteration 1 RMS(Cart)= 0.00414100 RMS(Int)= 0.00000411 Iteration 2 RMS(Cart)= 0.00000714 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63163 -0.00035 -0.00006 -0.00109 -0.00114 2.63049 R2 2.62727 -0.00009 -0.00009 0.00012 0.00002 2.62730 R3 2.04464 0.00001 -0.00003 0.00003 0.00000 2.04464 R4 2.63511 0.00003 -0.00007 0.00031 0.00025 2.63535 R5 2.04409 0.00001 -0.00004 0.00004 0.00000 2.04409 R6 2.62582 -0.00043 -0.00014 -0.00122 -0.00136 2.62446 R7 2.04486 0.00000 -0.00004 0.00000 -0.00004 2.04482 R8 2.65447 -0.00038 0.00015 -0.00016 -0.00001 2.65446 R9 2.04391 0.00025 -0.00018 0.00053 0.00035 2.04425 R10 2.65297 -0.00037 -0.00001 -0.00112 -0.00113 2.65183 R11 2.76362 -0.00084 0.00011 -0.00188 -0.00177 2.76184 R12 2.04749 0.00002 -0.00003 0.00005 0.00003 2.04751 R13 2.54721 -0.00003 0.00001 0.00025 0.00026 2.54746 R14 2.05084 -0.00005 -0.00006 -0.00031 -0.00036 2.05048 R15 2.76142 0.00025 -0.00069 0.00162 0.00093 2.76235 R16 2.05139 -0.00018 -0.00010 -0.00076 -0.00086 2.05053 R17 2.65354 0.00014 0.00009 0.00082 0.00091 2.65445 R18 2.65253 -0.00018 -0.00028 -0.00052 -0.00079 2.65174 R19 2.62595 -0.00042 -0.00017 -0.00122 -0.00139 2.62456 R20 2.04456 -0.00007 -0.00006 -0.00033 -0.00040 2.04416 R21 2.62696 0.00007 -0.00012 0.00039 0.00027 2.62723 R22 2.04761 -0.00003 0.00000 -0.00009 -0.00009 2.04752 R23 2.63230 -0.00066 -0.00001 -0.00202 -0.00203 2.63027 R24 2.04458 0.00003 -0.00004 0.00009 0.00005 2.04464 R25 2.63491 0.00007 -0.00001 0.00039 0.00038 2.63529 R26 2.04410 0.00001 -0.00004 0.00003 -0.00001 2.04408 R27 2.04485 0.00001 -0.00005 0.00002 -0.00004 2.04482 A1 2.09504 -0.00008 0.00001 -0.00027 -0.00026 2.09478 A2 2.09568 0.00020 0.00039 0.00133 0.00172 2.09740 A3 2.09247 -0.00011 -0.00040 -0.00106 -0.00146 2.09101 A4 2.08479 0.00000 0.00003 0.00002 0.00005 2.08484 A5 2.09858 0.00015 0.00036 0.00118 0.00154 2.10012 A6 2.09981 -0.00015 -0.00039 -0.00120 -0.00159 2.09822 A7 2.10297 0.00008 0.00001 0.00043 0.00044 2.10342 A8 2.09458 -0.00016 -0.00040 -0.00126 -0.00166 2.09292 A9 2.08564 0.00008 0.00039 0.00082 0.00121 2.08685 A10 2.10854 -0.00017 -0.00001 -0.00075 -0.00076 2.10779 A11 2.07694 0.00035 0.00023 0.00205 0.00228 2.07921 A12 2.09771 -0.00018 -0.00022 -0.00130 -0.00152 2.09619 A13 2.05807 0.00026 -0.00005 0.00068 0.00063 2.05870 A14 2.15879 -0.00074 -0.00004 -0.00235 -0.00239 2.15640 A15 2.06632 0.00048 0.00009 0.00167 0.00176 2.06808 A16 2.11695 -0.00008 0.00001 -0.00011 -0.00010 2.11685 A17 2.09092 -0.00010 -0.00044 -0.00103 -0.00146 2.08945 A18 2.07532 0.00018 0.00043 0.00114 0.00156 2.07688 A19 2.21267 -0.00077 -0.00003 -0.00260 -0.00263 2.21004 A20 1.99915 0.00030 0.00020 0.00059 0.00079 1.99994 A21 2.07137 0.00047 -0.00017 0.00200 0.00184 2.07320 A22 2.21031 -0.00006 -0.00079 0.00061 -0.00018 2.21013 A23 2.07360 -0.00012 0.00039 -0.00129 -0.00089 2.07271 A24 1.99927 0.00018 0.00040 0.00068 0.00108 2.00035 A25 2.15662 0.00001 -0.00052 0.00035 -0.00018 2.15644 A26 2.06752 0.00012 0.00024 0.00038 0.00062 2.06814 A27 2.05905 -0.00012 0.00029 -0.00073 -0.00045 2.05860 A28 2.10816 -0.00007 -0.00013 -0.00017 -0.00030 2.10785 A29 2.09783 -0.00015 -0.00048 -0.00120 -0.00168 2.09615 A30 2.07720 0.00022 0.00061 0.00137 0.00198 2.07918 A31 2.11647 0.00008 -0.00021 0.00061 0.00040 2.11686 A32 2.07556 0.00009 0.00051 0.00069 0.00120 2.07676 A33 2.09116 -0.00017 -0.00030 -0.00130 -0.00160 2.08957 A34 2.09497 -0.00002 0.00007 -0.00014 -0.00008 2.09489 A35 2.09225 -0.00009 -0.00049 -0.00077 -0.00125 2.09100 A36 2.09597 0.00011 0.00042 0.00091 0.00133 2.09730 A37 2.08482 0.00002 0.00007 -0.00008 0.00000 2.08482 A38 2.09866 0.00012 0.00032 0.00105 0.00137 2.10003 A39 2.09971 -0.00014 -0.00039 -0.00098 -0.00137 2.09834 A40 2.10291 0.00011 -0.00008 0.00051 0.00043 2.10334 A41 2.08530 0.00013 0.00041 0.00118 0.00159 2.08690 A42 2.09497 -0.00024 -0.00033 -0.00170 -0.00203 2.09295 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D34 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D35 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D36 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D55 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D59 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000841 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.015252 0.001800 NO RMS Displacement 0.004142 0.001200 NO Predicted change in Energy=-8.764126D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037725 0.000013 0.077556 2 6 0 -0.067205 0.000000 1.469238 3 6 0 1.132342 -0.000012 2.180513 4 6 0 2.349161 -0.000011 1.511087 5 6 0 2.396960 0.000002 0.107221 6 6 0 1.180511 0.000014 -0.592406 7 6 0 3.641725 0.000005 -0.658646 8 6 0 4.893633 0.000001 -0.158653 9 1 0 -0.961391 0.000022 -0.485929 10 1 0 -1.012216 -0.000002 1.995543 11 1 0 1.118167 -0.000023 3.262491 12 1 0 3.266028 -0.000021 2.085183 13 1 0 1.197692 0.000024 -1.675768 14 1 0 3.509214 0.000012 -1.735591 15 6 0 6.138690 0.000003 -0.924561 16 6 0 6.186655 -0.000014 -2.328419 17 6 0 7.355079 0.000023 -0.224934 18 6 0 8.573302 0.000027 -0.894841 19 6 0 8.602981 0.000010 -2.286406 20 6 0 7.403551 -0.000010 -2.997810 21 1 0 5.269875 -0.000032 -2.902563 22 1 0 7.337744 0.000036 0.858429 23 1 0 9.496940 0.000042 -0.331315 24 1 0 9.548118 0.000013 -2.812479 25 1 0 7.417827 -0.000024 -4.079788 26 1 0 5.025616 -0.000003 0.918386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391995 0.000000 3 C 2.406551 1.394569 0.000000 4 C 2.784284 2.416728 1.388805 0.000000 5 C 2.434866 2.815528 2.428539 1.404680 0.000000 6 C 1.390306 2.409808 2.773338 2.406330 1.403290 7 C 3.752379 4.275986 3.789173 2.525562 1.461504 8 C 4.937012 5.221105 4.429335 3.043414 2.510789 9 H 1.081976 2.149941 3.390225 3.866241 3.410329 10 H 2.151350 1.081685 2.152520 3.396108 3.897210 11 H 3.388200 2.149619 1.082071 2.140739 3.404563 12 H 3.865922 3.389665 2.135815 1.081773 2.160466 13 H 2.144854 3.389842 3.856835 3.388499 2.148789 14 H 3.983501 4.802260 4.580982 3.447701 2.152455 15 C 6.257183 6.651572 5.891096 4.504766 3.881381 16 C 6.673202 7.316622 6.773223 5.428459 4.504900 17 C 7.398990 7.613180 6.671479 5.298394 4.969232 18 C 8.665757 8.958082 8.051441 6.672962 6.257102 19 C 8.958243 9.448650 8.704241 7.316503 6.651627 20 C 8.051737 8.704408 8.132841 6.773257 5.891279 21 H 6.087014 6.899063 6.554148 5.292531 4.160822 22 H 7.416691 7.430098 6.344677 5.031096 4.997566 23 H 9.543428 9.732156 8.733601 7.381409 7.113510 24 H 10.012027 10.525565 9.785461 8.397512 7.724228 25 H 8.536320 9.317585 8.871228 7.546473 6.537595 26 H 5.132682 5.122525 4.092744 2.741297 2.750968 6 7 8 9 10 6 C 0.000000 7 C 2.462105 0.000000 8 C 3.738370 1.348060 0.000000 9 H 2.144547 4.606355 5.864163 0.000000 10 H 3.391981 5.357601 6.286462 2.481993 0.000000 11 H 3.855402 4.663011 5.094936 4.286632 2.478646 12 H 3.393945 2.769431 2.771984 4.947897 4.279183 13 H 1.083498 2.647232 3.995199 2.465229 4.285116 14 H 2.594172 1.085066 2.098416 4.641978 5.862140 15 C 4.969292 2.511084 1.461774 7.113617 7.724148 16 C 5.298605 3.043814 2.525825 7.381688 8.397642 17 C 6.185492 3.738596 2.462338 8.320564 8.656913 18 C 7.398974 4.937230 3.752591 9.543457 10.011817 19 C 7.613323 5.221461 4.276283 9.732365 10.525545 20 C 6.671746 4.429788 3.789526 8.733945 9.785638 21 H 4.696778 2.772370 2.769585 6.683472 7.965935 22 H 6.325855 3.995256 2.647289 8.407314 8.427032 23 H 8.320526 5.864357 4.606544 10.459473 10.763672 24 H 8.657110 6.286849 5.357893 10.763949 11.603350 25 H 7.146043 5.095405 4.663352 9.117407 10.391115 26 H 4.131262 2.098138 1.085096 6.149500 6.133163 11 12 13 14 15 11 H 0.000000 12 H 2.449360 0.000000 13 H 4.938900 4.292175 0.000000 14 H 5.540572 3.828505 2.312296 0.000000 15 C 6.537359 4.160618 4.997777 2.751711 0.000000 16 C 7.546380 5.292442 5.031471 2.742286 1.404677 17 C 7.145713 4.696485 6.326005 4.131920 1.403239 18 C 8.535951 6.086682 7.416837 5.133405 2.434794 19 C 9.317334 6.898829 7.430423 5.123462 2.815555 20 C 8.871158 6.554076 6.345115 4.093783 2.428628 21 H 7.432670 5.375222 4.252965 2.112286 2.160400 22 H 6.668033 4.252504 6.642469 4.624563 2.148671 23 H 9.116978 6.683092 8.407442 6.150191 3.410247 24 H 10.390830 7.965660 8.427439 6.134170 3.897234 25 H 9.674440 7.432650 6.668538 4.557688 3.404650 26 H 4.556643 2.111294 4.624137 3.056644 2.152995 16 17 18 19 20 16 C 0.000000 17 C 2.406214 0.000000 18 C 2.784103 1.390268 0.000000 19 C 2.416692 2.409756 1.391881 0.000000 20 C 1.388856 2.773300 2.406408 1.394535 0.000000 21 H 1.081723 3.393784 3.865692 3.389578 2.135800 22 H 3.388364 1.083502 2.144892 3.389810 3.856801 23 H 3.866059 2.144501 1.081974 2.149777 3.390055 24 H 3.396137 3.391874 2.151186 1.081682 2.152560 25 H 2.140812 3.855364 3.388068 2.149606 1.082071 26 H 3.448152 2.594913 3.984202 4.802940 4.581612 21 22 23 24 25 21 H 0.000000 22 H 4.291986 0.000000 23 H 4.947665 2.465283 0.000000 24 H 4.279190 4.285011 2.481692 0.000000 25 H 2.449399 4.938866 4.286462 2.478751 0.000000 26 H 3.828749 2.312905 4.642681 5.862796 5.541156 26 26 H 0.000000 Stoichiometry C14H12 Framework group C1[X(C14H12)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.194809 1.085248 0.000015 2 6 0 -4.719891 -0.203914 0.000000 3 6 0 -3.853921 -1.297037 -0.000015 4 6 0 -2.478194 -1.106890 -0.000014 5 6 0 -1.931647 0.187101 0.000001 6 6 0 -2.817567 1.275388 0.000015 7 6 0 -0.495341 0.457323 0.000003 8 6 0 0.495066 -0.457204 -0.000004 9 1 0 -4.855970 1.941717 0.000026 10 1 0 -5.790607 -0.357575 0.000000 11 1 0 -4.253986 -2.302435 -0.000026 12 1 0 -1.827175 -1.970838 -0.000026 13 1 0 -2.414201 2.281005 0.000027 14 1 0 -0.234068 1.510463 0.000011 15 6 0 1.931659 -0.187047 -0.000003 16 6 0 2.478358 1.106876 -0.000018 17 6 0 2.817523 -1.275315 0.000014 18 6 0 4.194733 -1.085221 0.000017 19 6 0 4.719959 0.203760 0.000003 20 6 0 3.854144 1.296963 -0.000015 21 1 0 1.827439 1.970838 -0.000033 22 1 0 2.414012 -2.280877 0.000026 23 1 0 4.855853 -1.941718 0.000031 24 1 0 5.790709 0.357159 0.000004 25 1 0 4.254303 2.302324 -0.000027 26 1 0 0.233266 -1.510244 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7260212 0.2636293 0.2403823 Standard basis: 4-31G** (6D, 7F) There are 270 symmetry adapted cartesian basis functions of A symmetry. There are 270 symmetry adapted basis functions of A symmetry. 270 basis functions, 448 primitive gaussians, 270 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 732.9531147591 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 35 ShMem 1 Linda. NBasis= 270 RedAO= T EigKep= 7.10D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Initial guess from the checkpoint file: "006-t-stilbene-S0-MP2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000084 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. SCF Done: E(RHF) = -536.618056326 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0076 ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 CalDSu: requested number of processors reduced to: 30 ShMem 1 Linda. Range of M.O.s used for correlation: 15 270 NBasis= 270 NAE= 48 NBE= 48 NFC= 14 NFV= 0 NROrb= 256 NOA= 34 NOB= 34 NVA= 222 NVB= 222 Disk-based method using ON**2 memory for 34 occupieds at a time. Estimated scratch disk usage= 892845488 words. Actual scratch disk usage= 874591152 words. GetIJB would need an additional 310188854 words of memory to use all 48 processors. JobTyp=1 Pass 1: I= 15 to 48 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9206444956D-01 E2= -0.2414393536D+00 alpha-beta T2 = 0.4835191467D+00 E2= -0.1363028545D+01 beta-beta T2 = 0.9206444956D-01 E2= -0.2414393536D+00 ANorm= 0.1291374479D+01 E2 = -0.1845907252D+01 EUMP2 = -0.53846396357779D+03 IDoAtm=11111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 0 NonCon= 1 RMS=3.02D-03 Max=8.93D-02 NDo= 1 Estimated number of processors is: 36 AX will form 1 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 1 NonCon= 1 RMS=7.35D-04 Max=1.39D-02 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 2 NonCon= 1 RMS=1.53D-04 Max=5.89D-03 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 3 NonCon= 1 RMS=4.56D-05 Max=1.85D-03 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 4 NonCon= 1 RMS=1.60D-05 Max=6.23D-04 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 5 NonCon= 1 RMS=6.86D-06 Max=3.37D-04 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 6 NonCon= 1 RMS=2.81D-06 Max=1.94D-04 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 7 NonCon= 1 RMS=1.12D-06 Max=3.83D-05 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 8 NonCon= 1 RMS=1.73D-07 Max=3.72D-06 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 9 NonCon= 1 RMS=5.10D-08 Max=1.03D-06 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 10 NonCon= 1 RMS=1.21D-08 Max=4.14D-07 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 11 NonCon= 1 RMS=4.32D-09 Max=1.77D-07 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 12 NonCon= 1 RMS=1.73D-09 Max=7.23D-08 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 13 NonCon= 1 RMS=4.59D-10 Max=1.97D-08 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 14 NonCon= 1 RMS=1.74D-10 Max=4.20D-09 NDo= 1 Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. LinEq1: Iter= 15 NonCon= 0 RMS=5.26D-11 Max=9.42D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 15 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 15 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084756 -0.000000005 0.000005012 2 6 -0.000064359 0.000000007 -0.000000687 3 6 -0.000007854 0.000000004 0.000037918 4 6 0.000045203 0.000000001 -0.000114925 5 6 -0.000035062 -0.000000016 0.000062562 6 6 0.000063705 0.000000004 -0.000004903 7 6 0.000102507 0.000000023 -0.000028562 8 6 0.000005744 -0.000000054 -0.000066614 9 1 -0.000019578 0.000000001 0.000014227 10 1 -0.000014490 -0.000000002 0.000003984 11 1 0.000009053 -0.000000003 0.000033391 12 1 0.000025335 -0.000000014 0.000030697 13 1 0.000049082 0.000000002 -0.000015723 14 1 0.000011156 0.000000042 -0.000069940 15 6 -0.000110124 0.000000032 0.000007169 16 6 -0.000027113 0.000000006 0.000103069 17 6 -0.000094607 -0.000000014 0.000064777 18 6 0.000132624 0.000000004 0.000089255 19 6 0.000082550 0.000000005 -0.000070157 20 6 -0.000044402 0.000000043 -0.000024464 21 1 -0.000060465 -0.000000071 -0.000049921 22 1 -0.000031901 -0.000000001 0.000013973 23 1 0.000019028 0.000000000 -0.000005428 24 1 0.000010010 -0.000000006 -0.000017124 25 1 -0.000015894 -0.000000012 -0.000031651 26 1 0.000054609 0.000000023 0.000034065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132624 RMS 0.000044502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000161147 RMS 0.000036954 Search for a local minimum. Step number 6 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.13D-06 DEPred=-8.76D-06 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 9.60D-03 DXNew= 1.4270D+00 2.8808D-02 Trust test= 9.28D-01 RLast= 9.60D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.01295 0.01431 0.01605 0.01613 Eigenvalues --- 0.01632 0.01633 0.01767 0.01914 0.02086 Eigenvalues --- 0.02086 0.02090 0.02090 0.02094 0.02094 Eigenvalues --- 0.02097 0.02097 0.02119 0.02502 0.02513 Eigenvalues --- 0.02549 0.02550 0.02884 0.12709 0.15941 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16029 0.16089 0.16119 0.16212 Eigenvalues --- 0.21139 0.21988 0.22000 0.22002 0.22290 Eigenvalues --- 0.22842 0.23308 0.23853 0.25567 0.27835 Eigenvalues --- 0.30672 0.33706 0.35255 0.35406 0.35600 Eigenvalues --- 0.35850 0.35979 0.35994 0.35994 0.35994 Eigenvalues --- 0.35995 0.36003 0.36006 0.36006 0.36029 Eigenvalues --- 0.36219 0.36970 0.37642 0.39571 0.42818 Eigenvalues --- 0.53366 0.54269 0.54629 0.55123 0.55567 Eigenvalues --- 0.57404 0.60051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.77783387D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92512 0.08643 -0.01155 Iteration 1 RMS(Cart)= 0.00024994 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63049 0.00003 0.00008 0.00000 0.00008 2.63056 R2 2.62730 0.00012 -0.00001 0.00022 0.00021 2.62751 R3 2.04464 0.00001 0.00000 0.00003 0.00003 2.04467 R4 2.63535 0.00007 -0.00003 0.00016 0.00013 2.63548 R5 2.04409 0.00001 0.00000 0.00004 0.00004 2.04413 R6 2.62446 0.00008 0.00008 0.00011 0.00019 2.62465 R7 2.04482 0.00003 0.00000 0.00009 0.00009 2.04491 R8 2.65446 -0.00004 0.00002 -0.00009 -0.00007 2.65439 R9 2.04425 0.00004 -0.00005 0.00015 0.00011 2.04436 R10 2.65183 -0.00001 0.00008 -0.00014 -0.00005 2.65178 R11 2.76184 0.00006 0.00015 -0.00001 0.00013 2.76198 R12 2.04751 0.00002 -0.00001 0.00005 0.00004 2.04756 R13 2.54746 -0.00006 -0.00002 -0.00006 -0.00007 2.54739 R14 2.05048 0.00007 0.00002 0.00014 0.00016 2.05064 R15 2.76235 -0.00016 -0.00015 -0.00027 -0.00042 2.76193 R16 2.05053 0.00004 0.00005 0.00005 0.00011 2.05064 R17 2.65445 -0.00005 -0.00006 -0.00002 -0.00008 2.65438 R18 2.65174 0.00003 0.00003 0.00005 0.00007 2.65181 R19 2.62456 0.00004 0.00008 0.00000 0.00008 2.62464 R20 2.04416 0.00008 0.00002 0.00017 0.00019 2.04435 R21 2.62723 0.00015 -0.00004 0.00030 0.00027 2.62749 R22 2.04752 0.00001 0.00001 0.00003 0.00004 2.04756 R23 2.63027 0.00014 0.00015 0.00018 0.00033 2.63061 R24 2.04464 0.00001 -0.00001 0.00005 0.00004 2.04467 R25 2.63529 0.00011 -0.00003 0.00022 0.00019 2.63548 R26 2.04408 0.00002 0.00000 0.00005 0.00005 2.04413 R27 2.04482 0.00003 0.00000 0.00009 0.00008 2.04490 A1 2.09478 -0.00002 0.00002 -0.00007 -0.00005 2.09473 A2 2.09740 -0.00001 -0.00008 -0.00003 -0.00011 2.09729 A3 2.09101 0.00003 0.00006 0.00010 0.00016 2.09117 A4 2.08484 -0.00002 0.00000 -0.00006 -0.00006 2.08478 A5 2.10012 0.00001 -0.00007 0.00008 0.00001 2.10013 A6 2.09822 0.00001 0.00007 -0.00002 0.00005 2.09827 A7 2.10342 0.00000 -0.00003 0.00006 0.00003 2.10344 A8 2.09292 0.00001 0.00008 -0.00003 0.00004 2.09296 A9 2.08685 -0.00001 -0.00004 -0.00003 -0.00007 2.08678 A10 2.10779 0.00001 0.00006 -0.00004 0.00001 2.10780 A11 2.07921 -0.00002 -0.00014 0.00006 -0.00008 2.07913 A12 2.09619 0.00001 0.00009 -0.00002 0.00007 2.09626 A13 2.05870 0.00001 -0.00005 0.00004 -0.00001 2.05869 A14 2.15640 0.00000 0.00017 -0.00015 0.00002 2.15642 A15 2.06808 0.00000 -0.00012 0.00011 -0.00001 2.06807 A16 2.11685 0.00002 0.00001 0.00008 0.00009 2.11694 A17 2.08945 0.00004 0.00006 0.00019 0.00025 2.08970 A18 2.07688 -0.00006 -0.00007 -0.00027 -0.00034 2.07654 A19 2.21004 -0.00003 0.00019 -0.00031 -0.00012 2.20993 A20 1.99994 0.00004 -0.00004 0.00018 0.00015 2.00009 A21 2.07320 0.00000 -0.00016 0.00013 -0.00003 2.07317 A22 2.21013 -0.00007 -0.00008 -0.00012 -0.00021 2.20992 A23 2.07271 0.00009 0.00011 0.00028 0.00040 2.07310 A24 2.00035 -0.00002 -0.00003 -0.00016 -0.00019 2.00016 A25 2.15644 -0.00005 -0.00005 -0.00004 -0.00009 2.15635 A26 2.06814 -0.00001 -0.00002 -0.00002 -0.00004 2.06810 A27 2.05860 0.00006 0.00007 0.00006 0.00013 2.05873 A28 2.10785 0.00000 0.00001 -0.00007 -0.00006 2.10779 A29 2.09615 0.00001 0.00007 0.00004 0.00011 2.09626 A30 2.07918 -0.00001 -0.00007 0.00003 -0.00005 2.07913 A31 2.11686 0.00000 -0.00006 0.00009 0.00003 2.11690 A32 2.07676 -0.00003 -0.00003 -0.00018 -0.00021 2.07655 A33 2.08957 0.00003 0.00008 0.00009 0.00018 2.08974 A34 2.09489 -0.00005 0.00001 -0.00018 -0.00016 2.09473 A35 2.09100 0.00004 0.00003 0.00014 0.00018 2.09118 A36 2.09730 0.00001 -0.00005 0.00003 -0.00002 2.09728 A37 2.08482 -0.00002 0.00001 -0.00003 -0.00002 2.08480 A38 2.10003 0.00002 -0.00006 0.00013 0.00007 2.10009 A39 2.09834 0.00000 0.00005 -0.00010 -0.00005 2.09830 A40 2.10334 0.00002 -0.00004 0.00013 0.00008 2.10343 A41 2.08690 -0.00003 -0.00007 -0.00006 -0.00013 2.08676 A42 2.09295 0.00001 0.00011 -0.00006 0.00005 2.09300 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D34 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D35 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D36 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D59 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001150 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-2.287649D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.392 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3903 -DE/DX = 0.0001 ! ! R3 R(1,9) 1.082 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3946 -DE/DX = 0.0001 ! ! R5 R(2,10) 1.0817 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3888 -DE/DX = 0.0001 ! ! R7 R(3,11) 1.0821 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4047 -DE/DX = 0.0 ! ! R9 R(4,12) 1.0818 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4033 -DE/DX = 0.0 ! ! R11 R(5,7) 1.4615 -DE/DX = 0.0001 ! ! R12 R(6,13) 1.0835 -DE/DX = 0.0 ! ! R13 R(7,8) 1.3481 -DE/DX = -0.0001 ! ! R14 R(7,14) 1.0851 -DE/DX = 0.0001 ! ! R15 R(8,15) 1.4618 -DE/DX = -0.0002 ! ! R16 R(8,26) 1.0851 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4047 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4032 -DE/DX = 0.0 ! ! R19 R(16,20) 1.3889 -DE/DX = 0.0 ! ! R20 R(16,21) 1.0817 -DE/DX = 0.0001 ! ! R21 R(17,18) 1.3903 -DE/DX = 0.0002 ! ! R22 R(17,22) 1.0835 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3919 -DE/DX = 0.0001 ! ! R24 R(18,23) 1.082 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3945 -DE/DX = 0.0001 ! ! R26 R(19,24) 1.0817 -DE/DX = 0.0 ! ! R27 R(20,25) 1.0821 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0218 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.1719 -DE/DX = 0.0 ! ! A3 A(6,1,9) 119.8063 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4525 -DE/DX = 0.0 ! ! A5 A(1,2,10) 120.3282 -DE/DX = 0.0 ! ! A6 A(3,2,10) 120.2193 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.5169 -DE/DX = 0.0 ! ! A8 A(2,3,11) 119.9154 -DE/DX = 0.0 ! ! A9 A(4,3,11) 119.5677 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7672 -DE/DX = 0.0 ! ! A11 A(3,4,12) 119.1302 -DE/DX = 0.0 ! ! A12 A(5,4,12) 120.1026 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.9548 -DE/DX = 0.0 ! ! A14 A(4,5,7) 123.5528 -DE/DX = 0.0 ! ! A15 A(6,5,7) 118.4924 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.2868 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.7169 -DE/DX = 0.0 ! ! A18 A(5,6,13) 118.9963 -DE/DX = -0.0001 ! ! A19 A(5,7,8) 126.6262 -DE/DX = 0.0 ! ! A20 A(5,7,14) 114.5881 -DE/DX = 0.0 ! ! A21 A(8,7,14) 118.7857 -DE/DX = 0.0 ! ! A22 A(7,8,15) 126.6308 -DE/DX = -0.0001 ! ! A23 A(7,8,26) 118.7574 -DE/DX = 0.0001 ! ! A24 A(15,8,26) 114.6118 -DE/DX = 0.0 ! ! A25 A(8,15,16) 123.5549 -DE/DX = 0.0 ! ! A26 A(8,15,17) 118.4958 -DE/DX = 0.0 ! ! A27 A(16,15,17) 117.9493 -DE/DX = 0.0001 ! ! A28 A(15,16,20) 120.7712 -DE/DX = 0.0 ! ! A29 A(15,16,21) 120.1005 -DE/DX = 0.0 ! ! A30 A(20,16,21) 119.1283 -DE/DX = 0.0 ! ! A31 A(15,17,18) 121.2873 -DE/DX = 0.0 ! ! A32 A(15,17,22) 118.9894 -DE/DX = 0.0 ! ! A33 A(18,17,22) 119.7233 -DE/DX = 0.0 ! ! A34 A(17,18,19) 120.0284 -DE/DX = -0.0001 ! ! A35 A(17,18,23) 119.8053 -DE/DX = 0.0 ! ! A36 A(19,18,23) 120.1662 -DE/DX = 0.0 ! ! A37 A(18,19,20) 119.4512 -DE/DX = 0.0 ! ! A38 A(18,19,24) 120.3226 -DE/DX = 0.0 ! ! A39 A(20,19,24) 120.2262 -DE/DX = 0.0 ! ! A40 A(16,20,19) 120.5127 -DE/DX = 0.0 ! ! A41 A(16,20,25) 119.5703 -DE/DX = 0.0 ! ! A42 A(19,20,25) 119.917 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) -180.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(9,1,2,10) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -180.0 -DE/DX = 0.0 ! ! D7 D(9,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(9,1,6,13) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) -180.0 -DE/DX = 0.0 ! ! D11 D(10,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(10,2,3,11) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) -180.0 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(11,3,4,12) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) 180.0 -DE/DX = 0.0 ! ! D19 D(12,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(12,4,5,7) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,13) -180.0 -DE/DX = 0.0 ! ! D23 D(7,5,6,1) -180.0 -DE/DX = 0.0 ! ! D24 D(7,5,6,13) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,7,8) -0.0003 -DE/DX = 0.0 ! ! D26 D(4,5,7,14) 179.9998 -DE/DX = 0.0 ! ! D27 D(6,5,7,8) 179.9997 -DE/DX = 0.0 ! ! D28 D(6,5,7,14) -0.0002 -DE/DX = 0.0 ! ! D29 D(5,7,8,15) 180.0 -DE/DX = 0.0 ! ! D30 D(5,7,8,26) -0.0001 -DE/DX = 0.0 ! ! D31 D(14,7,8,15) -0.0001 -DE/DX = 0.0 ! ! D32 D(14,7,8,26) 179.9998 -DE/DX = 0.0 ! ! D33 D(7,8,15,16) -0.0012 -DE/DX = 0.0 ! ! D34 D(7,8,15,17) 179.9988 -DE/DX = 0.0 ! ! D35 D(26,8,15,16) 179.9989 -DE/DX = 0.0 ! ! D36 D(26,8,15,17) -0.0011 -DE/DX = 0.0 ! ! D37 D(8,15,16,20) 180.0 -DE/DX = 0.0 ! ! D38 D(8,15,16,21) -0.0001 -DE/DX = 0.0 ! ! D39 D(17,15,16,20) -0.0001 -DE/DX = 0.0 ! ! D40 D(17,15,16,21) 179.9999 -DE/DX = 0.0 ! ! D41 D(8,15,17,18) -180.0 -DE/DX = 0.0 ! ! D42 D(8,15,17,22) 0.0 -DE/DX = 0.0 ! ! D43 D(16,15,17,18) 0.0 -DE/DX = 0.0 ! ! D44 D(16,15,17,22) -180.0 -DE/DX = 0.0 ! ! D45 D(15,16,20,19) 0.0 -DE/DX = 0.0 ! ! D46 D(15,16,20,25) 180.0 -DE/DX = 0.0 ! ! D47 D(21,16,20,19) -179.9999 -DE/DX = 0.0 ! ! D48 D(21,16,20,25) 0.0001 -DE/DX = 0.0 ! ! D49 D(15,17,18,19) 0.0 -DE/DX = 0.0 ! ! D50 D(15,17,18,23) 180.0 -DE/DX = 0.0 ! ! D51 D(22,17,18,19) -180.0 -DE/DX = 0.0 ! ! D52 D(22,17,18,23) 0.0 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) 0.0 -DE/DX = 0.0 ! ! D54 D(17,18,19,24) -180.0 -DE/DX = 0.0 ! ! D55 D(23,18,19,20) 180.0 -DE/DX = 0.0 ! ! D56 D(23,18,19,24) 0.0 -DE/DX = 0.0 ! ! D57 D(18,19,20,16) 0.0 -DE/DX = 0.0 ! ! D58 D(18,19,20,25) -180.0 -DE/DX = 0.0 ! ! D59 D(24,19,20,16) 180.0 -DE/DX = 0.0 ! ! D60 D(24,19,20,25) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037725 0.000013 0.077556 2 6 0 -0.067205 0.000000 1.469238 3 6 0 1.132342 -0.000012 2.180513 4 6 0 2.349161 -0.000011 1.511087 5 6 0 2.396960 0.000002 0.107221 6 6 0 1.180511 0.000014 -0.592406 7 6 0 3.641725 0.000005 -0.658646 8 6 0 4.893633 0.000001 -0.158653 9 1 0 -0.961391 0.000022 -0.485929 10 1 0 -1.012216 -0.000002 1.995543 11 1 0 1.118167 -0.000023 3.262491 12 1 0 3.266028 -0.000021 2.085183 13 1 0 1.197692 0.000024 -1.675768 14 1 0 3.509214 0.000012 -1.735591 15 6 0 6.138690 0.000003 -0.924561 16 6 0 6.186655 -0.000014 -2.328419 17 6 0 7.355079 0.000023 -0.224934 18 6 0 8.573302 0.000027 -0.894841 19 6 0 8.602981 0.000010 -2.286406 20 6 0 7.403551 -0.000010 -2.997810 21 1 0 5.269875 -0.000032 -2.902563 22 1 0 7.337744 0.000036 0.858429 23 1 0 9.496940 0.000042 -0.331315 24 1 0 9.548118 0.000013 -2.812479 25 1 0 7.417827 -0.000024 -4.079788 26 1 0 5.025616 -0.000003 0.918386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391995 0.000000 3 C 2.406551 1.394569 0.000000 4 C 2.784284 2.416728 1.388805 0.000000 5 C 2.434866 2.815528 2.428539 1.404680 0.000000 6 C 1.390306 2.409808 2.773338 2.406330 1.403290 7 C 3.752379 4.275986 3.789173 2.525562 1.461504 8 C 4.937012 5.221105 4.429335 3.043414 2.510789 9 H 1.081976 2.149941 3.390225 3.866241 3.410329 10 H 2.151350 1.081685 2.152520 3.396108 3.897210 11 H 3.388200 2.149619 1.082071 2.140739 3.404563 12 H 3.865922 3.389665 2.135815 1.081773 2.160466 13 H 2.144854 3.389842 3.856835 3.388499 2.148789 14 H 3.983501 4.802260 4.580982 3.447701 2.152455 15 C 6.257183 6.651572 5.891096 4.504766 3.881381 16 C 6.673202 7.316622 6.773223 5.428459 4.504900 17 C 7.398990 7.613180 6.671479 5.298394 4.969232 18 C 8.665757 8.958082 8.051441 6.672962 6.257102 19 C 8.958243 9.448650 8.704241 7.316503 6.651627 20 C 8.051737 8.704408 8.132841 6.773257 5.891279 21 H 6.087014 6.899063 6.554148 5.292531 4.160822 22 H 7.416691 7.430098 6.344677 5.031096 4.997566 23 H 9.543428 9.732156 8.733601 7.381409 7.113510 24 H 10.012027 10.525565 9.785461 8.397512 7.724228 25 H 8.536320 9.317585 8.871228 7.546473 6.537595 26 H 5.132682 5.122525 4.092744 2.741297 2.750968 6 7 8 9 10 6 C 0.000000 7 C 2.462105 0.000000 8 C 3.738370 1.348060 0.000000 9 H 2.144547 4.606355 5.864163 0.000000 10 H 3.391981 5.357601 6.286462 2.481993 0.000000 11 H 3.855402 4.663011 5.094936 4.286632 2.478646 12 H 3.393945 2.769431 2.771984 4.947897 4.279183 13 H 1.083498 2.647232 3.995199 2.465229 4.285116 14 H 2.594172 1.085066 2.098416 4.641978 5.862140 15 C 4.969292 2.511084 1.461774 7.113617 7.724148 16 C 5.298605 3.043814 2.525825 7.381688 8.397642 17 C 6.185492 3.738596 2.462338 8.320564 8.656913 18 C 7.398974 4.937230 3.752591 9.543457 10.011817 19 C 7.613323 5.221461 4.276283 9.732365 10.525545 20 C 6.671746 4.429788 3.789526 8.733945 9.785638 21 H 4.696778 2.772370 2.769585 6.683472 7.965935 22 H 6.325855 3.995256 2.647289 8.407314 8.427032 23 H 8.320526 5.864357 4.606544 10.459473 10.763672 24 H 8.657110 6.286849 5.357893 10.763949 11.603350 25 H 7.146043 5.095405 4.663352 9.117407 10.391115 26 H 4.131262 2.098138 1.085096 6.149500 6.133163 11 12 13 14 15 11 H 0.000000 12 H 2.449360 0.000000 13 H 4.938900 4.292175 0.000000 14 H 5.540572 3.828505 2.312296 0.000000 15 C 6.537359 4.160618 4.997777 2.751711 0.000000 16 C 7.546380 5.292442 5.031471 2.742286 1.404677 17 C 7.145713 4.696485 6.326005 4.131920 1.403239 18 C 8.535951 6.086682 7.416837 5.133405 2.434794 19 C 9.317334 6.898829 7.430423 5.123462 2.815555 20 C 8.871158 6.554076 6.345115 4.093783 2.428628 21 H 7.432670 5.375222 4.252965 2.112286 2.160400 22 H 6.668033 4.252504 6.642469 4.624563 2.148671 23 H 9.116978 6.683092 8.407442 6.150191 3.410247 24 H 10.390830 7.965660 8.427439 6.134170 3.897234 25 H 9.674440 7.432650 6.668538 4.557688 3.404650 26 H 4.556643 2.111294 4.624137 3.056644 2.152995 16 17 18 19 20 16 C 0.000000 17 C 2.406214 0.000000 18 C 2.784103 1.390268 0.000000 19 C 2.416692 2.409756 1.391881 0.000000 20 C 1.388856 2.773300 2.406408 1.394535 0.000000 21 H 1.081723 3.393784 3.865692 3.389578 2.135800 22 H 3.388364 1.083502 2.144892 3.389810 3.856801 23 H 3.866059 2.144501 1.081974 2.149777 3.390055 24 H 3.396137 3.391874 2.151186 1.081682 2.152560 25 H 2.140812 3.855364 3.388068 2.149606 1.082071 26 H 3.448152 2.594913 3.984202 4.802940 4.581612 21 22 23 24 25 21 H 0.000000 22 H 4.291986 0.000000 23 H 4.947665 2.465283 0.000000 24 H 4.279190 4.285011 2.481692 0.000000 25 H 2.449399 4.938866 4.286462 2.478751 0.000000 26 H 3.828749 2.312905 4.642681 5.862796 5.541156 26 26 H 0.000000 Stoichiometry C14H12 Framework group C1[X(C14H12)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.194809 1.085248 0.000015 2 6 0 -4.719891 -0.203914 0.000000 3 6 0 -3.853921 -1.297037 -0.000015 4 6 0 -2.478194 -1.106890 -0.000014 5 6 0 -1.931647 0.187101 0.000001 6 6 0 -2.817567 1.275388 0.000015 7 6 0 -0.495341 0.457323 0.000003 8 6 0 0.495066 -0.457204 -0.000004 9 1 0 -4.855970 1.941717 0.000026 10 1 0 -5.790607 -0.357575 0.000000 11 1 0 -4.253986 -2.302435 -0.000026 12 1 0 -1.827175 -1.970838 -0.000026 13 1 0 -2.414201 2.281005 0.000027 14 1 0 -0.234068 1.510463 0.000011 15 6 0 1.931659 -0.187047 -0.000003 16 6 0 2.478358 1.106876 -0.000018 17 6 0 2.817523 -1.275315 0.000014 18 6 0 4.194733 -1.085221 0.000017 19 6 0 4.719959 0.203760 0.000003 20 6 0 3.854144 1.296963 -0.000015 21 1 0 1.827439 1.970838 -0.000033 22 1 0 2.414012 -2.280877 0.000026 23 1 0 4.855853 -1.941718 0.000031 24 1 0 5.790709 0.357159 0.000004 25 1 0 4.254303 2.302324 -0.000027 26 1 0 0.233266 -1.510244 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7260212 0.2636293 0.2403823 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.22844 -11.22842 -11.22296 -11.22142 -11.21932 Alpha occ. eigenvalues -- -11.21932 -11.21888 -11.21886 -11.21791 -11.21790 Alpha occ. eigenvalues -- -11.21762 -11.21760 -11.21697 -11.21695 -1.15443 Alpha occ. eigenvalues -- -1.14616 -1.07618 -1.02527 -1.00870 -1.00849 Alpha occ. eigenvalues -- -0.96258 -0.86135 -0.82376 -0.82259 -0.80024 Alpha occ. eigenvalues -- -0.75054 -0.69621 -0.69382 -0.64721 -0.63814 Alpha occ. eigenvalues -- -0.62730 -0.60520 -0.59191 -0.58081 -0.57616 Alpha occ. eigenvalues -- -0.57172 -0.52507 -0.51338 -0.50141 -0.49981 Alpha occ. eigenvalues -- -0.48751 -0.48378 -0.47564 -0.41697 -0.34338 Alpha occ. eigenvalues -- -0.33184 -0.33158 -0.26800 Alpha virt. eigenvalues -- 0.08388 0.15060 0.15145 0.16996 0.23935 Alpha virt. eigenvalues -- 0.23968 0.24368 0.25679 0.28159 0.29418 Alpha virt. eigenvalues -- 0.30944 0.31339 0.32403 0.33688 0.33754 Alpha virt. eigenvalues -- 0.37938 0.39637 0.40005 0.40053 0.44541 Alpha virt. eigenvalues -- 0.47033 0.47786 0.49274 0.49821 0.53039 Alpha virt. eigenvalues -- 0.53235 0.56682 0.57639 0.61261 0.68525 Alpha virt. eigenvalues -- 0.70732 0.73688 0.78159 0.79071 0.80844 Alpha virt. eigenvalues -- 0.81430 0.82347 0.83771 0.84063 0.84075 Alpha virt. eigenvalues -- 0.85378 0.86240 0.87039 0.87039 0.88554 Alpha virt. eigenvalues -- 0.88752 0.89659 0.89674 0.90149 0.90549 Alpha virt. eigenvalues -- 0.90798 0.91894 0.92515 0.93673 0.96987 Alpha virt. eigenvalues -- 0.97157 0.99798 1.01180 1.05518 1.07635 Alpha virt. eigenvalues -- 1.10197 1.10441 1.10764 1.11440 1.11605 Alpha virt. eigenvalues -- 1.11893 1.12945 1.13367 1.13528 1.14714 Alpha virt. eigenvalues -- 1.19339 1.19380 1.20197 1.21526 1.25536 Alpha virt. eigenvalues -- 1.28455 1.29505 1.30669 1.31815 1.35109 Alpha virt. eigenvalues -- 1.36452 1.37162 1.38299 1.41500 1.43828 Alpha virt. eigenvalues -- 1.46131 1.46247 1.47238 1.50679 1.51577 Alpha virt. eigenvalues -- 1.52141 1.54117 1.54138 1.54140 1.55215 Alpha virt. eigenvalues -- 1.56295 1.61597 1.62813 1.67447 1.67757 Alpha virt. eigenvalues -- 1.67927 1.68637 1.69668 1.69850 1.70110 Alpha virt. eigenvalues -- 1.70389 1.74873 1.79674 1.82237 1.83664 Alpha virt. eigenvalues -- 1.83901 1.87759 2.01439 2.03921 2.09294 Alpha virt. eigenvalues -- 2.10568 2.11755 2.12421 2.13396 2.14534 Alpha virt. eigenvalues -- 2.19059 2.19933 2.21250 2.26059 2.26197 Alpha virt. eigenvalues -- 2.26725 2.28572 2.28917 2.30016 2.30495 Alpha virt. eigenvalues -- 2.31733 2.31866 2.32181 2.32290 2.32327 Alpha virt. eigenvalues -- 2.36677 2.37692 2.39525 2.42463 2.43326 Alpha virt. eigenvalues -- 2.48705 2.50476 2.51529 2.59491 2.61413 Alpha virt. eigenvalues -- 2.62141 2.63327 2.64679 2.65997 2.67066 Alpha virt. eigenvalues -- 2.68951 2.70570 2.70576 2.71106 2.71384 Alpha virt. eigenvalues -- 2.72856 2.73148 2.79454 2.80364 2.82010 Alpha virt. eigenvalues -- 2.83115 2.83913 2.84756 2.86052 2.87203 Alpha virt. eigenvalues -- 2.87588 2.88363 2.89360 2.91177 2.92929 Alpha virt. eigenvalues -- 2.93732 2.94098 2.94558 2.99898 3.01545 Alpha virt. eigenvalues -- 3.03922 3.03979 3.04058 3.07537 3.08574 Alpha virt. eigenvalues -- 3.10027 3.10141 3.17370 3.21351 3.23844 Alpha virt. eigenvalues -- 3.27118 3.33381 3.34051 3.42128 3.42757 Alpha virt. eigenvalues -- 3.42983 3.50216 3.60388 3.60474 3.61806 Alpha virt. eigenvalues -- 3.62294 3.62397 3.63125 3.70351 3.72161 Alpha virt. eigenvalues -- 3.78828 3.81035 3.89403 3.90223 3.92303 Alpha virt. eigenvalues -- 3.96884 4.30273 4.32433 4.37014 4.38745 Alpha virt. eigenvalues -- 4.40784 4.41611 4.43459 4.43732 4.50014 Alpha virt. eigenvalues -- 4.60626 4.73663 4.73669 4.75899 4.89319 Alpha virt. eigenvalues -- 5.16863 5.23249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815676 0.550436 -0.052761 -0.023910 -0.050419 0.546587 2 C 0.550436 4.829809 0.542464 -0.053924 -0.019605 -0.054856 3 C -0.052761 0.542464 4.818029 0.553348 -0.047912 -0.025233 4 C -0.023910 -0.053924 0.553348 4.824153 0.548758 -0.042486 5 C -0.050419 -0.019605 -0.047912 0.548758 4.783132 0.550938 6 C 0.546587 -0.054856 -0.025233 -0.042486 0.550938 4.836761 7 C 0.002311 0.000092 0.002265 -0.041755 0.406240 -0.046953 8 C -0.000059 0.000008 0.000039 -0.006867 -0.049683 0.001336 9 H 0.401394 -0.030203 0.002447 0.000127 0.002029 -0.029861 10 H -0.030412 0.402290 -0.030638 0.002402 0.000149 0.002397 11 H 0.002418 -0.030411 0.401925 -0.030490 0.001936 0.000182 12 H 0.000067 0.002408 -0.029935 0.400334 -0.031289 0.002584 13 H -0.028858 0.002453 0.000077 0.002637 -0.035185 0.400581 14 H 0.000088 0.000002 -0.000083 0.002345 -0.038891 -0.002404 15 C 0.000000 0.000000 0.000000 0.000101 0.001393 -0.000042 16 C 0.000000 0.000000 0.000000 0.000001 0.000101 -0.000001 17 C 0.000000 0.000000 0.000000 -0.000001 -0.000042 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000001 0.000019 -0.000004 22 H 0.000000 0.000000 0.000000 -0.000002 -0.000002 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 -0.000001 -0.000013 0.000220 -0.004062 0.000055 7 8 9 10 11 12 1 C 0.002311 -0.000059 0.401394 -0.030412 0.002418 0.000067 2 C 0.000092 0.000008 -0.030203 0.402290 -0.030411 0.002408 3 C 0.002265 0.000039 0.002447 -0.030638 0.401925 -0.029935 4 C -0.041755 -0.006867 0.000127 0.002402 -0.030490 0.400334 5 C 0.406240 -0.049683 0.002029 0.000149 0.001936 -0.031289 6 C -0.046953 0.001336 -0.029861 0.002397 0.000182 0.002584 7 C 4.833152 0.656666 -0.000074 0.000003 -0.000080 -0.003175 8 C 0.656666 4.833199 0.000001 0.000000 0.000002 -0.000291 9 H -0.000074 0.000001 0.520264 -0.002502 -0.000105 0.000009 10 H 0.000003 0.000000 -0.002502 0.520428 -0.002500 -0.000102 11 H -0.000080 0.000002 -0.000105 -0.002500 0.520917 -0.002662 12 H -0.003175 -0.000291 0.000009 -0.000102 -0.002662 0.523643 13 H -0.003103 0.000020 -0.002727 -0.000102 0.000009 -0.000111 14 H 0.402698 -0.034399 -0.000008 0.000000 0.000002 -0.000012 15 C -0.049658 0.406200 0.000000 0.000000 0.000000 0.000019 16 C -0.006854 -0.041732 0.000000 0.000000 0.000000 0.000001 17 C 0.001336 -0.046939 0.000000 0.000000 0.000000 -0.000004 18 C -0.000059 0.002310 0.000000 0.000000 0.000000 0.000000 19 C 0.000008 0.000092 0.000000 0.000000 0.000000 0.000000 20 C 0.000039 0.002263 0.000000 0.000000 0.000000 0.000000 21 H -0.000284 -0.003176 0.000000 0.000000 0.000000 0.000000 22 H 0.000020 -0.003103 0.000000 0.000000 0.000000 -0.000003 23 H 0.000001 -0.000074 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 25 H 0.000002 -0.000080 0.000000 0.000000 0.000000 0.000000 26 H -0.034444 0.402701 0.000000 0.000000 0.000002 0.000968 13 14 15 16 17 18 1 C -0.028858 0.000088 0.000000 0.000000 0.000000 0.000000 2 C 0.002453 0.000002 0.000000 0.000000 0.000000 0.000000 3 C 0.000077 -0.000083 0.000000 0.000000 0.000000 0.000000 4 C 0.002637 0.002345 0.000101 0.000001 -0.000001 0.000000 5 C -0.035185 -0.038891 0.001393 0.000101 -0.000042 0.000000 6 C 0.400581 -0.002404 -0.000042 -0.000001 0.000000 0.000000 7 C -0.003103 0.402698 -0.049658 -0.006854 0.001336 -0.000059 8 C 0.000020 -0.034399 0.406200 -0.041732 -0.046939 0.002310 9 H -0.002727 -0.000008 0.000000 0.000000 0.000000 0.000000 10 H -0.000102 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000009 0.000002 0.000000 0.000000 0.000000 0.000000 12 H -0.000111 -0.000012 0.000019 0.000001 -0.000004 0.000000 13 H 0.525801 0.003456 -0.000002 -0.000002 0.000000 0.000000 14 H 0.003456 0.537528 -0.004054 0.000222 0.000054 0.000000 15 C -0.000002 -0.004054 4.783090 0.548763 0.550943 -0.050422 16 C -0.000002 0.000222 0.548763 4.824145 -0.042510 -0.023921 17 C 0.000000 0.000054 0.550943 -0.042510 4.836712 0.546601 18 C 0.000000 0.000000 -0.050422 -0.023921 0.546601 4.815653 19 C 0.000000 -0.000001 -0.019605 -0.053926 -0.054851 0.550466 20 C 0.000000 -0.000013 -0.047903 0.553345 -0.025237 -0.052773 21 H -0.000003 0.000973 -0.031288 0.400338 0.002586 0.000067 22 H 0.000000 0.000007 -0.035189 0.002639 0.400580 -0.028853 23 H 0.000000 0.000000 0.002029 0.000127 -0.029861 0.401398 24 H 0.000000 0.000000 0.000149 0.002402 0.002398 -0.030421 25 H 0.000000 0.000002 0.001935 -0.030484 0.000182 0.002419 26 H 0.000007 0.003598 -0.038841 0.002342 -0.002395 0.000088 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000001 -0.000002 0.000000 0.000000 5 C 0.000000 0.000000 0.000019 -0.000002 0.000000 0.000000 6 C 0.000000 0.000000 -0.000004 0.000000 0.000000 0.000000 7 C 0.000008 0.000039 -0.000284 0.000020 0.000001 0.000000 8 C 0.000092 0.002263 -0.003176 -0.003103 -0.000074 0.000003 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 -0.000003 0.000000 0.000000 13 H 0.000000 0.000000 -0.000003 0.000000 0.000000 0.000000 14 H -0.000001 -0.000013 0.000973 0.000007 0.000000 0.000000 15 C -0.019605 -0.047903 -0.031288 -0.035189 0.002029 0.000149 16 C -0.053926 0.553345 0.400338 0.002639 0.000127 0.002402 17 C -0.054851 -0.025237 0.002586 0.400580 -0.029861 0.002398 18 C 0.550466 -0.052773 0.000067 -0.028853 0.401398 -0.030421 19 C 4.829764 0.542468 0.002409 0.002452 -0.030214 0.402292 20 C 0.542468 4.818047 -0.029942 0.000077 0.002448 -0.030629 21 H 0.002409 -0.029942 0.523639 -0.000111 0.000009 -0.000102 22 H 0.002452 0.000077 -0.000111 0.525811 -0.002728 -0.000102 23 H -0.030214 0.002448 0.000009 -0.002728 0.520289 -0.002505 24 H 0.402292 -0.030629 -0.000102 -0.000102 -0.002505 0.520429 25 H -0.030411 0.401924 -0.002661 0.000009 -0.000105 -0.002499 26 H 0.000002 -0.000083 -0.000011 0.003454 -0.000008 0.000000 25 26 1 C 0.000000 0.000000 2 C 0.000000 -0.000001 3 C 0.000000 -0.000013 4 C 0.000000 0.000220 5 C 0.000000 -0.004062 6 C 0.000000 0.000055 7 C 0.000002 -0.034444 8 C -0.000080 0.402701 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000002 12 H 0.000000 0.000968 13 H 0.000000 0.000007 14 H 0.000002 0.003598 15 C 0.001935 -0.038841 16 C -0.030484 0.002342 17 C 0.000182 -0.002395 18 C 0.002419 0.000088 19 C -0.030411 0.000002 20 C 0.401924 -0.000083 21 H -0.002661 -0.000011 22 H 0.000009 0.003454 23 H -0.000105 -0.000008 24 H -0.002499 0.000000 25 H 0.520905 0.000002 26 H 0.000002 0.537532 Mulliken charges: 1 1 C -0.132559 2 C -0.140963 3 C -0.134021 4 C -0.134993 5 C -0.017604 6 C -0.139582 7 C -0.118393 8 C -0.118439 9 H 0.139208 10 H 0.138586 11 H 0.138853 12 H 0.137548 13 H 0.135052 14 H 0.128889 15 C -0.017618 16 C -0.134995 17 C -0.139553 18 C -0.132553 19 C -0.140945 20 C -0.134031 21 H 0.137542 22 H 0.135045 23 H 0.139193 24 H 0.138586 25 H 0.138860 26 H 0.128888 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006648 2 C -0.002377 3 C 0.004832 4 C 0.002556 5 C -0.017604 6 C -0.004530 7 C 0.010496 8 C 0.010449 15 C -0.017618 16 C 0.002548 17 C -0.004508 18 C 0.006640 19 C -0.002360 20 C 0.004829 Electronic spatial extent (au): = 4298.3575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0001 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.7988 YY= -71.1360 ZZ= -90.0023 XY= -0.0291 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5136 YY= 6.1764 ZZ= -12.6900 XY= -0.0291 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0061 YYY= 0.0026 ZZZ= 0.0000 XYY= -0.0049 XXY= 0.0032 XXZ= 0.0003 XZZ= 0.0011 YZZ= -0.0001 YYZ= 0.0000 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4682.5824 YYYY= -563.1337 ZZZZ= -94.1528 XXXY= 2.1535 XXXZ= 0.0007 YYYX= 1.4925 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -877.3497 XXZZ= -1003.5583 YYZZ= -131.3011 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= -0.0908 N-N= 7.329531147591D+02 E-N=-2.711860800365D+03 KE= 5.325778825806D+02 PrsmSu: requested number of processors reduced to: 37 ShMem 1 Linda. 1\1\GINC-BIGMEM0016\FOpt\RMP2-FC\4-31G**\C14H12\LMONTER3@JHU.EDU\27-Se p-2016\0\\#4-31G** MP2 opt freq\\Name: t-Stilbene S0\\0,1\C,-0.0377252 473,0.0000126014,0.0775560137\C,-0.0672046688,-0.0000004883,1.46923845 59\C,1.1323418045,-0.0000122269,2.1805132179\C,2.3491608057,-0.0000109 442,1.5110869274\C,2.3969598303,0.0000024223,0.1072205466\C,1.18051138 32,0.0000139484,-0.5924059811\C,3.6417252863,0.0000049606,-0.658646450 3\C,4.8936325936,0.0000006351,-0.1586531709\H,-0.9613906712,0.00002167 57,-0.4859288386\H,-1.012215988,-0.0000016448,1.9955434634\H,1.1181666 079,-0.0000226424,3.2624914906\H,3.2660284146,-0.0000207929,2.08518261 47\H,1.1976916782,0.0000241753,-1.6757679509\H,3.5092137021,0.00001196 73,-1.7355909258\C,6.1386899551,0.00000297,-0.9245614078\C,6.186654562 8,-0.0000142971,-2.3284191497\C,7.3550786615,0.0000229355,-0.224933927 2\C,8.5733020922,0.000026656,-0.8948413035\C,8.6029808666,0.000010095, -2.2864058365\C,7.4035508996,-0.0000104407,-2.9978104813\H,5.269875400 8,-0.0000317142,-2.9025632875\H,7.3377441222,0.0000359682,0.8584292523 \H,9.4969399022,0.0000424191,-0.3313151876\H,9.5481175408,0.000012735, -2.8124790427\H,7.417826996,-0.0000239723,-4.079787579\H,5.025616166,- 0.0000034783,0.9183859366\\Version=ES64L-G09RevD.01\State=1-A\HF=-536. 6180563\MP2=-538.4639636\RMSD=7.344e-09\RMSF=4.450e-05\Dipole=-0.00013 52,0.,0.0000341\PG=C01 [X(C14H12)]\\@ THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 1 hours 39 minutes 17.4 seconds. File lengths (MBytes): RWF= 6839 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Tue Sep 27 11:39:16 2016. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/4-31G** Freq --------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,7=101,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "006-t-stilbene-S0-MP2.chk" ------------------- Name: t-Stilbene S0 ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0377252473,0.0000126014,0.0775560137 C,0,-0.0672046688,-0.0000004883,1.4692384559 C,0,1.1323418045,-0.0000122269,2.1805132179 C,0,2.3491608057,-0.0000109442,1.5110869274 C,0,2.3969598303,0.0000024223,0.1072205466 C,0,1.1805113832,0.0000139484,-0.5924059811 C,0,3.6417252863,0.0000049606,-0.6586464503 C,0,4.8936325936,0.0000006351,-0.1586531709 H,0,-0.9613906712,0.0000216757,-0.4859288386 H,0,-1.012215988,-0.0000016448,1.9955434634 H,0,1.1181666079,-0.0000226424,3.2624914906 H,0,3.2660284146,-0.0000207929,2.0851826147 H,0,1.1976916782,0.0000241753,-1.6757679509 H,0,3.5092137021,0.0000119673,-1.7355909258 C,0,6.1386899551,0.00000297,-0.9245614078 C,0,6.1866545628,-0.0000142971,-2.3284191497 C,0,7.3550786615,0.0000229355,-0.2249339272 C,0,8.5733020922,0.000026656,-0.8948413035 C,0,8.6029808666,0.000010095,-2.2864058365 C,0,7.4035508996,-0.0000104407,-2.9978104813 H,0,5.2698754008,-0.0000317142,-2.9025632875 H,0,7.3377441222,0.0000359682,0.8584292523 H,0,9.4969399022,0.0000424191,-0.3313151876 H,0,9.5481175408,0.000012735,-2.8124790427 H,0,7.417826996,-0.0000239723,-4.079787579 H,0,5.025616166,-0.0000034783,0.9183859366 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.392 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3903 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.082 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3946 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0817 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3888 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.0821 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4047 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.0818 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4033 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.4615 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0835 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.3481 calculate D2E/DX2 analytically ! ! R14 R(7,14) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(8,15) 1.4618 calculate D2E/DX2 analytically ! ! R16 R(8,26) 1.0851 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4047 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4032 calculate D2E/DX2 analytically ! ! R19 R(16,20) 1.3889 calculate D2E/DX2 analytically ! ! R20 R(16,21) 1.0817 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.3903 calculate D2E/DX2 analytically ! ! R22 R(17,22) 1.0835 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.3919 calculate D2E/DX2 analytically ! ! R24 R(18,23) 1.082 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.3945 calculate D2E/DX2 analytically ! ! R26 R(19,24) 1.0817 calculate D2E/DX2 analytically ! ! R27 R(20,25) 1.0821 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0218 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.1719 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 119.8063 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.4525 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 120.3282 calculate D2E/DX2 analytically ! ! A6 A(3,2,10) 120.2193 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.5169 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 119.9154 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 119.5677 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.7672 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 119.1302 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 120.1026 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 117.9548 calculate D2E/DX2 analytically ! ! A14 A(4,5,7) 123.5528 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 118.4924 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.2868 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.7169 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 118.9963 calculate D2E/DX2 analytically ! ! A19 A(5,7,8) 126.6262 calculate D2E/DX2 analytically ! ! A20 A(5,7,14) 114.5881 calculate D2E/DX2 analytically ! ! A21 A(8,7,14) 118.7857 calculate D2E/DX2 analytically ! ! A22 A(7,8,15) 126.6308 calculate D2E/DX2 analytically ! ! A23 A(7,8,26) 118.7574 calculate D2E/DX2 analytically ! ! A24 A(15,8,26) 114.6118 calculate D2E/DX2 analytically ! ! A25 A(8,15,16) 123.5549 calculate D2E/DX2 analytically ! ! A26 A(8,15,17) 118.4958 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 117.9493 calculate D2E/DX2 analytically ! ! A28 A(15,16,20) 120.7712 calculate D2E/DX2 analytically ! ! A29 A(15,16,21) 120.1005 calculate D2E/DX2 analytically ! ! A30 A(20,16,21) 119.1283 calculate D2E/DX2 analytically ! ! A31 A(15,17,18) 121.2873 calculate D2E/DX2 analytically ! ! A32 A(15,17,22) 118.9894 calculate D2E/DX2 analytically ! ! A33 A(18,17,22) 119.7233 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 120.0284 calculate D2E/DX2 analytically ! ! A35 A(17,18,23) 119.8053 calculate D2E/DX2 analytically ! ! A36 A(19,18,23) 120.1662 calculate D2E/DX2 analytically ! ! A37 A(18,19,20) 119.4512 calculate D2E/DX2 analytically ! ! A38 A(18,19,24) 120.3226 calculate D2E/DX2 analytically ! ! A39 A(20,19,24) 120.2262 calculate D2E/DX2 analytically ! ! A40 A(16,20,19) 120.5127 calculate D2E/DX2 analytically ! ! A41 A(16,20,25) 119.5703 calculate D2E/DX2 analytically ! ! A42 A(19,20,25) 119.917 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,10) -180.0 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,10) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 180.0 calculate D2E/DX2 analytically ! ! D7 D(9,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,13) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) -180.0 calculate D2E/DX2 analytically ! ! D11 D(10,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(10,2,3,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,12) -180.0 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) 180.0 calculate D2E/DX2 analytically ! ! D19 D(12,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(12,4,5,7) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,13) -180.0 calculate D2E/DX2 analytically ! ! D23 D(7,5,6,1) -180.0 calculate D2E/DX2 analytically ! ! D24 D(7,5,6,13) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,7,8) -0.0003 calculate D2E/DX2 analytically ! ! D26 D(4,5,7,14) 179.9998 calculate D2E/DX2 analytically ! ! D27 D(6,5,7,8) 179.9997 calculate D2E/DX2 analytically ! ! D28 D(6,5,7,14) -0.0002 calculate D2E/DX2 analytically ! ! D29 D(5,7,8,15) 180.0 calculate D2E/DX2 analytically ! ! D30 D(5,7,8,26) -0.0001 calculate D2E/DX2 analytically ! ! D31 D(14,7,8,15) -0.0001 calculate D2E/DX2 analytically ! ! D32 D(14,7,8,26) 179.9998 calculate D2E/DX2 analytically ! ! D33 D(7,8,15,16) -0.0012 calculate D2E/DX2 analytically ! ! D34 D(7,8,15,17) 179.9988 calculate D2E/DX2 analytically ! ! D35 D(26,8,15,16) 179.9989 calculate D2E/DX2 analytically ! ! D36 D(26,8,15,17) -0.0011 calculate D2E/DX2 analytically ! ! D37 D(8,15,16,20) 180.0 calculate D2E/DX2 analytically ! ! D38 D(8,15,16,21) -0.0001 calculate D2E/DX2 analytically ! ! D39 D(17,15,16,20) -0.0001 calculate D2E/DX2 analytically ! ! D40 D(17,15,16,21) 179.9999 calculate D2E/DX2 analytically ! ! D41 D(8,15,17,18) -180.0 calculate D2E/DX2 analytically ! ! D42 D(8,15,17,22) 0.0 calculate D2E/DX2 analytically ! ! D43 D(16,15,17,18) 0.0 calculate D2E/DX2 analytically ! ! D44 D(16,15,17,22) -180.0 calculate D2E/DX2 analytically ! ! D45 D(15,16,20,19) 0.0 calculate D2E/DX2 analytically ! ! D46 D(15,16,20,25) 180.0 calculate D2E/DX2 analytically ! ! D47 D(21,16,20,19) -179.9999 calculate D2E/DX2 analytically ! ! D48 D(21,16,20,25) 0.0001 calculate D2E/DX2 analytically ! ! D49 D(15,17,18,19) 0.0 calculate D2E/DX2 analytically ! ! D50 D(15,17,18,23) 180.0 calculate D2E/DX2 analytically ! ! D51 D(22,17,18,19) -180.0 calculate D2E/DX2 analytically ! ! D52 D(22,17,18,23) 0.0 calculate D2E/DX2 analytically ! ! D53 D(17,18,19,20) 0.0 calculate D2E/DX2 analytically ! ! D54 D(17,18,19,24) -180.0 calculate D2E/DX2 analytically ! ! D55 D(23,18,19,20) 180.0 calculate D2E/DX2 analytically ! ! D56 D(23,18,19,24) 0.0 calculate D2E/DX2 analytically ! ! D57 D(18,19,20,16) 0.0 calculate D2E/DX2 analytically ! ! D58 D(18,19,20,25) -180.0 calculate D2E/DX2 analytically ! ! D59 D(24,19,20,16) 180.0 calculate D2E/DX2 analytically ! ! D60 D(24,19,20,25) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037725 0.000013 0.077556 2 6 0 -0.067205 0.000000 1.469238 3 6 0 1.132342 -0.000012 2.180513 4 6 0 2.349161 -0.000011 1.511087 5 6 0 2.396960 0.000002 0.107221 6 6 0 1.180511 0.000014 -0.592406 7 6 0 3.641725 0.000005 -0.658646 8 6 0 4.893633 0.000001 -0.158653 9 1 0 -0.961391 0.000022 -0.485929 10 1 0 -1.012216 -0.000002 1.995543 11 1 0 1.118167 -0.000023 3.262491 12 1 0 3.266028 -0.000021 2.085183 13 1 0 1.197692 0.000024 -1.675768 14 1 0 3.509214 0.000012 -1.735591 15 6 0 6.138690 0.000003 -0.924561 16 6 0 6.186655 -0.000014 -2.328419 17 6 0 7.355079 0.000023 -0.224934 18 6 0 8.573302 0.000027 -0.894841 19 6 0 8.602981 0.000010 -2.286406 20 6 0 7.403551 -0.000010 -2.997810 21 1 0 5.269875 -0.000032 -2.902563 22 1 0 7.337744 0.000036 0.858429 23 1 0 9.496940 0.000042 -0.331315 24 1 0 9.548118 0.000013 -2.812479 25 1 0 7.417827 -0.000024 -4.079788 26 1 0 5.025616 -0.000003 0.918386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391995 0.000000 3 C 2.406551 1.394569 0.000000 4 C 2.784284 2.416728 1.388805 0.000000 5 C 2.434866 2.815528 2.428539 1.404680 0.000000 6 C 1.390306 2.409808 2.773338 2.406330 1.403290 7 C 3.752379 4.275986 3.789173 2.525562 1.461504 8 C 4.937012 5.221105 4.429335 3.043414 2.510789 9 H 1.081976 2.149941 3.390225 3.866241 3.410329 10 H 2.151350 1.081685 2.152520 3.396108 3.897210 11 H 3.388200 2.149619 1.082071 2.140739 3.404563 12 H 3.865922 3.389665 2.135815 1.081773 2.160466 13 H 2.144854 3.389842 3.856835 3.388499 2.148789 14 H 3.983501 4.802260 4.580982 3.447701 2.152455 15 C 6.257183 6.651572 5.891096 4.504766 3.881381 16 C 6.673202 7.316622 6.773223 5.428459 4.504900 17 C 7.398990 7.613180 6.671479 5.298394 4.969232 18 C 8.665757 8.958082 8.051441 6.672962 6.257102 19 C 8.958243 9.448650 8.704241 7.316503 6.651627 20 C 8.051737 8.704408 8.132841 6.773257 5.891279 21 H 6.087014 6.899063 6.554148 5.292531 4.160822 22 H 7.416691 7.430098 6.344677 5.031096 4.997566 23 H 9.543428 9.732156 8.733601 7.381409 7.113510 24 H 10.012027 10.525565 9.785461 8.397512 7.724228 25 H 8.536320 9.317585 8.871228 7.546473 6.537595 26 H 5.132682 5.122525 4.092744 2.741297 2.750968 6 7 8 9 10 6 C 0.000000 7 C 2.462105 0.000000 8 C 3.738370 1.348060 0.000000 9 H 2.144547 4.606355 5.864163 0.000000 10 H 3.391981 5.357601 6.286462 2.481993 0.000000 11 H 3.855402 4.663011 5.094936 4.286632 2.478646 12 H 3.393945 2.769431 2.771984 4.947897 4.279183 13 H 1.083498 2.647232 3.995199 2.465229 4.285116 14 H 2.594172 1.085066 2.098416 4.641978 5.862140 15 C 4.969292 2.511084 1.461774 7.113617 7.724148 16 C 5.298605 3.043814 2.525825 7.381688 8.397642 17 C 6.185492 3.738596 2.462338 8.320564 8.656913 18 C 7.398974 4.937230 3.752591 9.543457 10.011817 19 C 7.613323 5.221461 4.276283 9.732365 10.525545 20 C 6.671746 4.429788 3.789526 8.733945 9.785638 21 H 4.696778 2.772370 2.769585 6.683472 7.965935 22 H 6.325855 3.995256 2.647289 8.407314 8.427032 23 H 8.320526 5.864357 4.606544 10.459473 10.763672 24 H 8.657110 6.286849 5.357893 10.763949 11.603350 25 H 7.146043 5.095405 4.663352 9.117407 10.391115 26 H 4.131262 2.098138 1.085096 6.149500 6.133163 11 12 13 14 15 11 H 0.000000 12 H 2.449360 0.000000 13 H 4.938900 4.292175 0.000000 14 H 5.540572 3.828505 2.312296 0.000000 15 C 6.537359 4.160618 4.997777 2.751711 0.000000 16 C 7.546380 5.292442 5.031471 2.742286 1.404677 17 C 7.145713 4.696485 6.326005 4.131920 1.403239 18 C 8.535951 6.086682 7.416837 5.133405 2.434794 19 C 9.317334 6.898829 7.430423 5.123462 2.815555 20 C 8.871158 6.554076 6.345115 4.093783 2.428628 21 H 7.432670 5.375222 4.252965 2.112286 2.160400 22 H 6.668033 4.252504 6.642469 4.624563 2.148671 23 H 9.116978 6.683092 8.407442 6.150191 3.410247 24 H 10.390830 7.965660 8.427439 6.134170 3.897234 25 H 9.674440 7.432650 6.668538 4.557688 3.404650 26 H 4.556643 2.111294 4.624137 3.056644 2.152995 16 17 18 19 20 16 C 0.000000 17 C 2.406214 0.000000 18 C 2.784103 1.390268 0.000000 19 C 2.416692 2.409756 1.391881 0.000000 20 C 1.388856 2.773300 2.406408 1.394535 0.000000 21 H 1.081723 3.393784 3.865692 3.389578 2.135800 22 H 3.388364 1.083502 2.144892 3.389810 3.856801 23 H 3.866059 2.144501 1.081974 2.149777 3.390055 24 H 3.396137 3.391874 2.151186 1.081682 2.152560 25 H 2.140812 3.855364 3.388068 2.149606 1.082071 26 H 3.448152 2.594913 3.984202 4.802940 4.581612 21 22 23 24 25 21 H 0.000000 22 H 4.291986 0.000000 23 H 4.947665 2.465283 0.000000 24 H 4.279190 4.285011 2.481692 0.000000 25 H 2.449399 4.938866 4.286462 2.478751 0.000000 26 H 3.828749 2.312905 4.642681 5.862796 5.541156 26 26 H 0.000000 Stoichiometry C14H12 Framework group C1[X(C14H12)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.194809 1.085248 0.000015 2 6 0 -4.719891 -0.203914 0.000000 3 6 0 -3.853921 -1.297037 -0.000015 4 6 0 -2.478194 -1.106890 -0.000014 5 6 0 -1.931647 0.187101 0.000001 6 6 0 -2.817567 1.275388 0.000015 7 6 0 -0.495341 0.457323 0.000003 8 6 0 0.495066 -0.457204 -0.000004 9 1 0 -4.855970 1.941717 0.000026 10 1 0 -5.790607 -0.357575 0.000000 11 1 0 -4.253986 -2.302435 -0.000026 12 1 0 -1.827175 -1.970838 -0.000026 13 1 0 -2.414201 2.281005 0.000027 14 1 0 -0.234068 1.510463 0.000011 15 6 0 1.931659 -0.187047 -0.000003 16 6 0 2.478358 1.106876 -0.000018 17 6 0 2.817523 -1.275315 0.000014 18 6 0 4.194733 -1.085221 0.000017 19 6 0 4.719959 0.203760 0.000003 20 6 0 3.854144 1.296963 -0.000015 21 1 0 1.827439 1.970838 -0.000033 22 1 0 2.414012 -2.280877 0.000026 23 1 0 4.855853 -1.941718 0.000031 24 1 0 5.790709 0.357159 0.000004 25 1 0 4.254303 2.302324 -0.000027 26 1 0 0.233266 -1.510244 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7260212 0.2636293 0.2403823 Standard basis: 4-31G** (6D, 7F) There are 270 symmetry adapted cartesian basis functions of A symmetry. There are 270 symmetry adapted basis functions of A symmetry. 270 basis functions, 448 primitive gaussians, 270 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 732.9531147591 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 35 ShMem 1 Linda. NBasis= 270 RedAO= T EigKep= 7.10D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Initial guess from the checkpoint file: "006-t-stilbene-S0-MP2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. SCF Done: E(RHF) = -536.618056326 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0076 ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 CalDSu: requested number of processors reduced to: 30 ShMem 1 Linda. Range of M.O.s used for correlation: 15 270 NBasis= 270 NAE= 48 NBE= 48 NFC= 14 NFV= 0 NROrb= 256 NOA= 34 NOB= 34 NVA= 222 NVB= 222 Disk-based method using ON**2 memory for 34 occupieds at a time. Permanent disk used for amplitudes= 141221304 words. Estimated scratch disk usage= 946101078 words. Actual scratch disk usage= 930130774 words. GetIJB would need an additional 925501146 words of memory to use all 48 processors. JobTyp=1 Pass 1: I= 15 to 48 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9206444948D-01 E2= -0.2414393541D+00 alpha-beta T2 = 0.4835191476D+00 E2= -0.1363028549D+01 beta-beta T2 = 0.9206444948D-01 E2= -0.2414393541D+00 ANorm= 0.1291374480D+01 E2 = -0.1845907257D+01 EUMP2 = -0.53846396358287D+03 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. G2DrvN: will do 1 centers at a time, making 27 passes. Estimated number of processors is: 14 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 81. 78 vectors produced by pass 0 Test12= 1.32D-14 1.23D-09 XBig12= 9.62D+01 7.43D+00. Estimated number of processors is: 36 AX will form 1 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. 78 vectors produced by pass 1 Test12= 1.32D-14 1.23D-09 XBig12= 4.78D+00 6.14D-01. Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. 78 vectors produced by pass 2 Test12= 1.32D-14 1.23D-09 XBig12= 1.10D-01 6.44D-02. Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. 78 vectors produced by pass 3 Test12= 1.32D-14 1.23D-09 XBig12= 8.71D-04 4.97D-03. Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. 78 vectors produced by pass 4 Test12= 1.32D-14 1.23D-09 XBig12= 4.74D-06 2.42D-04. Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. 78 vectors produced by pass 5 Test12= 1.32D-14 1.23D-09 XBig12= 2.44D-08 1.79D-05. Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. 75 vectors produced by pass 6 Test12= 1.32D-14 1.23D-09 XBig12= 1.04D-10 1.13D-06. Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. 14 vectors produced by pass 7 Test12= 1.32D-14 1.23D-09 XBig12= 4.63D-13 7.11D-08. Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 37 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 37 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 37 ShMem 1 Linda. 3 vectors produced by pass 8 Test12= 1.32D-14 1.23D-09 XBig12= 2.27D-15 5.61D-09. Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 560 with 81 vectors. Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 227100672 In DefCFB: NBatch= 1 ICI= 48 ICA=222 LFMax= 16 Large arrays: LIAPS= 3107289600 LIARS= 302097600 words. Semi-Direct transformation. ModeAB= 4 MOrb= 48 LenV= 31865418 LASXX= 415280364 LTotXX= 415280364 LenRXX= 835622628 LTotAB= 420342264 MaxLAS= 348300000 LenRXY= 0 NonZer= 1250902992 LenScr= 1899116544 LnRSAI= 348300000 LnScr1= 531812352 LExtra= 0 Total= 3614851524 MaxDsk= -1 SrtSym= T ITran= 4 GetIJB would need an additional 153056695 words of memory to use all 48 processors. JobTyp=0 Pass 1: I= 1 to 48. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9206444948D-01 E2= -0.2414393541D+00 alpha-beta T2 = 0.4835191476D+00 E2= -0.1363028549D+01 beta-beta T2 = 0.9206444948D-01 E2= -0.2414393541D+00 ANorm= 0.1826279303D+01 E2 = -0.1845907257D+01 EUMP2 = -0.53846396358285D+03 IDoAtm=11111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. LinEq1: Iter= 0 NonCon= 1 RMS=3.02D-03 Max=8.93D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=7.35D-04 Max=1.39D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.53D-04 Max=5.89D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.56D-05 Max=1.85D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.60D-05 Max=6.23D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.86D-06 Max=3.37D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.81D-06 Max=1.94D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.12D-06 Max=3.83D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.73D-07 Max=3.72D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.10D-08 Max=1.03D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.21D-08 Max=4.14D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.32D-09 Max=1.77D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.73D-09 Max=7.23D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.59D-10 Max=1.97D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.74D-10 Max=4.20D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=5.26D-11 Max=9.42D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 1 centers at a time, making 27 passes. Estimated number of processors is: 14 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Would need an additional 1314895978 words for in-memory AO integral storage. DD1Dir will call FoFJK 66 times, MxPair= 36 NAB= 1176 NAA= 0 NBB= 0 NumPrc= 7. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 36 IRICut= 45 DoRegI=T DoRafI=T ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 36 NMatS0= 0 NMatT0= 18 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff turned off since only 5.47% of shell-pairs survive. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 14 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 23 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 13 ShMem 1 Linda. Estimated number of processors is: 36 CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.22844 -11.22842 -11.22296 -11.22142 -11.21932 Alpha occ. eigenvalues -- -11.21932 -11.21888 -11.21886 -11.21791 -11.21790 Alpha occ. eigenvalues -- -11.21762 -11.21760 -11.21697 -11.21696 -1.15443 Alpha occ. eigenvalues -- -1.14616 -1.07618 -1.02527 -1.00870 -1.00849 Alpha occ. eigenvalues -- -0.96258 -0.86135 -0.82376 -0.82259 -0.80024 Alpha occ. eigenvalues -- -0.75054 -0.69621 -0.69382 -0.64721 -0.63814 Alpha occ. eigenvalues -- -0.62730 -0.60520 -0.59191 -0.58081 -0.57616 Alpha occ. eigenvalues -- -0.57172 -0.52507 -0.51338 -0.50141 -0.49981 Alpha occ. eigenvalues -- -0.48751 -0.48378 -0.47564 -0.41697 -0.34338 Alpha occ. eigenvalues -- -0.33184 -0.33158 -0.26800 Alpha virt. eigenvalues -- 0.08388 0.15060 0.15145 0.16996 0.23935 Alpha virt. eigenvalues -- 0.23968 0.24368 0.25679 0.28159 0.29418 Alpha virt. eigenvalues -- 0.30944 0.31339 0.32403 0.33688 0.33754 Alpha virt. eigenvalues -- 0.37938 0.39637 0.40005 0.40053 0.44541 Alpha virt. eigenvalues -- 0.47033 0.47786 0.49274 0.49821 0.53039 Alpha virt. eigenvalues -- 0.53235 0.56682 0.57639 0.61261 0.68525 Alpha virt. eigenvalues -- 0.70732 0.73688 0.78159 0.79071 0.80844 Alpha virt. eigenvalues -- 0.81430 0.82347 0.83771 0.84063 0.84075 Alpha virt. eigenvalues -- 0.85378 0.86240 0.87039 0.87039 0.88554 Alpha virt. eigenvalues -- 0.88752 0.89659 0.89674 0.90149 0.90549 Alpha virt. eigenvalues -- 0.90798 0.91894 0.92515 0.93673 0.96987 Alpha virt. eigenvalues -- 0.97157 0.99798 1.01180 1.05518 1.07635 Alpha virt. eigenvalues -- 1.10197 1.10441 1.10764 1.11440 1.11605 Alpha virt. eigenvalues -- 1.11893 1.12945 1.13367 1.13528 1.14714 Alpha virt. eigenvalues -- 1.19339 1.19380 1.20197 1.21526 1.25536 Alpha virt. eigenvalues -- 1.28455 1.29505 1.30669 1.31815 1.35109 Alpha virt. eigenvalues -- 1.36452 1.37162 1.38299 1.41500 1.43828 Alpha virt. eigenvalues -- 1.46131 1.46247 1.47238 1.50679 1.51577 Alpha virt. eigenvalues -- 1.52141 1.54117 1.54138 1.54140 1.55215 Alpha virt. eigenvalues -- 1.56295 1.61597 1.62813 1.67447 1.67757 Alpha virt. eigenvalues -- 1.67927 1.68637 1.69668 1.69850 1.70110 Alpha virt. eigenvalues -- 1.70389 1.74873 1.79674 1.82237 1.83664 Alpha virt. eigenvalues -- 1.83901 1.87759 2.01439 2.03921 2.09294 Alpha virt. eigenvalues -- 2.10568 2.11755 2.12421 2.13396 2.14534 Alpha virt. eigenvalues -- 2.19059 2.19933 2.21250 2.26059 2.26197 Alpha virt. eigenvalues -- 2.26725 2.28572 2.28917 2.30016 2.30495 Alpha virt. eigenvalues -- 2.31733 2.31866 2.32181 2.32290 2.32327 Alpha virt. eigenvalues -- 2.36677 2.37692 2.39525 2.42463 2.43326 Alpha virt. eigenvalues -- 2.48705 2.50476 2.51529 2.59491 2.61413 Alpha virt. eigenvalues -- 2.62141 2.63327 2.64679 2.65997 2.67066 Alpha virt. eigenvalues -- 2.68951 2.70570 2.70576 2.71106 2.71384 Alpha virt. eigenvalues -- 2.72856 2.73148 2.79454 2.80364 2.82010 Alpha virt. eigenvalues -- 2.83115 2.83913 2.84756 2.86052 2.87203 Alpha virt. eigenvalues -- 2.87588 2.88363 2.89360 2.91177 2.92929 Alpha virt. eigenvalues -- 2.93732 2.94098 2.94558 2.99898 3.01545 Alpha virt. eigenvalues -- 3.03922 3.03979 3.04058 3.07537 3.08574 Alpha virt. eigenvalues -- 3.10027 3.10141 3.17370 3.21351 3.23844 Alpha virt. eigenvalues -- 3.27118 3.33381 3.34051 3.42128 3.42757 Alpha virt. eigenvalues -- 3.42983 3.50216 3.60388 3.60474 3.61806 Alpha virt. eigenvalues -- 3.62294 3.62397 3.63125 3.70351 3.72161 Alpha virt. eigenvalues -- 3.78828 3.81035 3.89403 3.90223 3.92303 Alpha virt. eigenvalues -- 3.96884 4.30273 4.32433 4.37014 4.38745 Alpha virt. eigenvalues -- 4.40784 4.41611 4.43459 4.43732 4.50014 Alpha virt. eigenvalues -- 4.60626 4.73663 4.73669 4.75899 4.89319 Alpha virt. eigenvalues -- 5.16863 5.23249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815676 0.550436 -0.052761 -0.023910 -0.050419 0.546587 2 C 0.550436 4.829809 0.542464 -0.053924 -0.019605 -0.054856 3 C -0.052761 0.542464 4.818029 0.553348 -0.047912 -0.025233 4 C -0.023910 -0.053924 0.553348 4.824153 0.548758 -0.042486 5 C -0.050419 -0.019605 -0.047912 0.548758 4.783131 0.550938 6 C 0.546587 -0.054856 -0.025233 -0.042486 0.550938 4.836762 7 C 0.002311 0.000092 0.002265 -0.041755 0.406240 -0.046953 8 C -0.000059 0.000008 0.000039 -0.006867 -0.049683 0.001336 9 H 0.401394 -0.030203 0.002447 0.000127 0.002029 -0.029861 10 H -0.030412 0.402290 -0.030638 0.002402 0.000149 0.002397 11 H 0.002418 -0.030411 0.401925 -0.030490 0.001936 0.000182 12 H 0.000067 0.002408 -0.029935 0.400334 -0.031289 0.002584 13 H -0.028858 0.002453 0.000077 0.002637 -0.035185 0.400581 14 H 0.000088 0.000002 -0.000083 0.002345 -0.038891 -0.002404 15 C 0.000000 0.000000 0.000000 0.000101 0.001393 -0.000042 16 C 0.000000 0.000000 0.000000 0.000001 0.000101 -0.000001 17 C 0.000000 0.000000 0.000000 -0.000001 -0.000042 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000001 0.000019 -0.000004 22 H 0.000000 0.000000 0.000000 -0.000002 -0.000002 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 -0.000001 -0.000013 0.000220 -0.004062 0.000055 7 8 9 10 11 12 1 C 0.002311 -0.000059 0.401394 -0.030412 0.002418 0.000067 2 C 0.000092 0.000008 -0.030203 0.402290 -0.030411 0.002408 3 C 0.002265 0.000039 0.002447 -0.030638 0.401925 -0.029935 4 C -0.041755 -0.006867 0.000127 0.002402 -0.030490 0.400334 5 C 0.406240 -0.049683 0.002029 0.000149 0.001936 -0.031289 6 C -0.046953 0.001336 -0.029861 0.002397 0.000182 0.002584 7 C 4.833152 0.656666 -0.000074 0.000003 -0.000080 -0.003175 8 C 0.656666 4.833200 0.000001 0.000000 0.000002 -0.000291 9 H -0.000074 0.000001 0.520264 -0.002502 -0.000105 0.000009 10 H 0.000003 0.000000 -0.002502 0.520428 -0.002500 -0.000102 11 H -0.000080 0.000002 -0.000105 -0.002500 0.520917 -0.002662 12 H -0.003175 -0.000291 0.000009 -0.000102 -0.002662 0.523643 13 H -0.003103 0.000020 -0.002727 -0.000102 0.000009 -0.000111 14 H 0.402698 -0.034399 -0.000008 0.000000 0.000002 -0.000012 15 C -0.049658 0.406200 0.000000 0.000000 0.000000 0.000019 16 C -0.006854 -0.041732 0.000000 0.000000 0.000000 0.000001 17 C 0.001336 -0.046939 0.000000 0.000000 0.000000 -0.000004 18 C -0.000059 0.002310 0.000000 0.000000 0.000000 0.000000 19 C 0.000008 0.000092 0.000000 0.000000 0.000000 0.000000 20 C 0.000039 0.002263 0.000000 0.000000 0.000000 0.000000 21 H -0.000284 -0.003176 0.000000 0.000000 0.000000 0.000000 22 H 0.000020 -0.003103 0.000000 0.000000 0.000000 -0.000003 23 H 0.000001 -0.000074 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 25 H 0.000002 -0.000080 0.000000 0.000000 0.000000 0.000000 26 H -0.034444 0.402701 0.000000 0.000000 0.000002 0.000968 13 14 15 16 17 18 1 C -0.028858 0.000088 0.000000 0.000000 0.000000 0.000000 2 C 0.002453 0.000002 0.000000 0.000000 0.000000 0.000000 3 C 0.000077 -0.000083 0.000000 0.000000 0.000000 0.000000 4 C 0.002637 0.002345 0.000101 0.000001 -0.000001 0.000000 5 C -0.035185 -0.038891 0.001393 0.000101 -0.000042 0.000000 6 C 0.400581 -0.002404 -0.000042 -0.000001 0.000000 0.000000 7 C -0.003103 0.402698 -0.049658 -0.006854 0.001336 -0.000059 8 C 0.000020 -0.034399 0.406200 -0.041732 -0.046939 0.002310 9 H -0.002727 -0.000008 0.000000 0.000000 0.000000 0.000000 10 H -0.000102 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000009 0.000002 0.000000 0.000000 0.000000 0.000000 12 H -0.000111 -0.000012 0.000019 0.000001 -0.000004 0.000000 13 H 0.525801 0.003456 -0.000002 -0.000002 0.000000 0.000000 14 H 0.003456 0.537528 -0.004054 0.000222 0.000054 0.000000 15 C -0.000002 -0.004054 4.783089 0.548763 0.550943 -0.050422 16 C -0.000002 0.000222 0.548763 4.824145 -0.042510 -0.023921 17 C 0.000000 0.000054 0.550943 -0.042510 4.836712 0.546601 18 C 0.000000 0.000000 -0.050422 -0.023921 0.546601 4.815653 19 C 0.000000 -0.000001 -0.019605 -0.053926 -0.054851 0.550466 20 C 0.000000 -0.000013 -0.047903 0.553346 -0.025237 -0.052773 21 H -0.000003 0.000973 -0.031288 0.400338 0.002586 0.000067 22 H 0.000000 0.000007 -0.035189 0.002639 0.400580 -0.028853 23 H 0.000000 0.000000 0.002029 0.000127 -0.029861 0.401398 24 H 0.000000 0.000000 0.000149 0.002402 0.002398 -0.030421 25 H 0.000000 0.000002 0.001935 -0.030484 0.000182 0.002419 26 H 0.000007 0.003598 -0.038841 0.002342 -0.002395 0.000088 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000001 -0.000002 0.000000 0.000000 5 C 0.000000 0.000000 0.000019 -0.000002 0.000000 0.000000 6 C 0.000000 0.000000 -0.000004 0.000000 0.000000 0.000000 7 C 0.000008 0.000039 -0.000284 0.000020 0.000001 0.000000 8 C 0.000092 0.002263 -0.003176 -0.003103 -0.000074 0.000003 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 -0.000003 0.000000 0.000000 13 H 0.000000 0.000000 -0.000003 0.000000 0.000000 0.000000 14 H -0.000001 -0.000013 0.000973 0.000007 0.000000 0.000000 15 C -0.019605 -0.047903 -0.031288 -0.035189 0.002029 0.000149 16 C -0.053926 0.553346 0.400338 0.002639 0.000127 0.002402 17 C -0.054851 -0.025237 0.002586 0.400580 -0.029861 0.002398 18 C 0.550466 -0.052773 0.000067 -0.028853 0.401398 -0.030421 19 C 4.829764 0.542468 0.002409 0.002452 -0.030214 0.402292 20 C 0.542468 4.818047 -0.029942 0.000077 0.002448 -0.030629 21 H 0.002409 -0.029942 0.523639 -0.000111 0.000009 -0.000102 22 H 0.002452 0.000077 -0.000111 0.525810 -0.002728 -0.000102 23 H -0.030214 0.002448 0.000009 -0.002728 0.520289 -0.002505 24 H 0.402292 -0.030629 -0.000102 -0.000102 -0.002505 0.520429 25 H -0.030411 0.401924 -0.002661 0.000009 -0.000105 -0.002499 26 H 0.000002 -0.000083 -0.000011 0.003454 -0.000008 0.000000 25 26 1 C 0.000000 0.000000 2 C 0.000000 -0.000001 3 C 0.000000 -0.000013 4 C 0.000000 0.000220 5 C 0.000000 -0.004062 6 C 0.000000 0.000055 7 C 0.000002 -0.034444 8 C -0.000080 0.402701 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000002 12 H 0.000000 0.000968 13 H 0.000000 0.000007 14 H 0.000002 0.003598 15 C 0.001935 -0.038841 16 C -0.030484 0.002342 17 C 0.000182 -0.002395 18 C 0.002419 0.000088 19 C -0.030411 0.000002 20 C 0.401924 -0.000083 21 H -0.002661 -0.000011 22 H 0.000009 0.003454 23 H -0.000105 -0.000008 24 H -0.002499 0.000000 25 H 0.520905 0.000002 26 H 0.000002 0.537532 Mulliken charges: 1 1 C -0.132559 2 C -0.140963 3 C -0.134021 4 C -0.134993 5 C -0.017604 6 C -0.139582 7 C -0.118393 8 C -0.118439 9 H 0.139208 10 H 0.138586 11 H 0.138853 12 H 0.137548 13 H 0.135052 14 H 0.128889 15 C -0.017618 16 C -0.134994 17 C -0.139553 18 C -0.132554 19 C -0.140946 20 C -0.134031 21 H 0.137542 22 H 0.135045 23 H 0.139193 24 H 0.138586 25 H 0.138860 26 H 0.128888 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006648 2 C -0.002377 3 C 0.004832 4 C 0.002556 5 C -0.017604 6 C -0.004530 7 C 0.010496 8 C 0.010449 15 C -0.017618 16 C 0.002548 17 C -0.004508 18 C 0.006639 19 C -0.002360 20 C 0.004829 APT charges: 1 1 C -0.006157 2 C -0.046860 3 C -0.020241 4 C -0.089426 5 C 0.096265 6 C -0.074203 7 C 0.021263 8 C 0.021225 9 H 0.012961 10 H 0.019639 11 H 0.013657 12 H 0.032980 13 H 0.026186 14 H 0.013927 15 C 0.096389 16 C -0.089451 17 C -0.074202 18 C -0.006168 19 C -0.046842 20 C -0.020232 21 H 0.032977 22 H 0.026186 23 H 0.012933 24 H 0.019635 25 H 0.013663 26 H 0.013897 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006804 2 C -0.027221 3 C -0.006584 4 C -0.056445 5 C 0.096265 6 C -0.048017 7 C 0.035190 8 C 0.035122 15 C 0.096389 16 C -0.056474 17 C -0.048016 18 C 0.006765 19 C -0.027207 20 C -0.006569 Electronic spatial extent (au): = 4298.3575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0001 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.7988 YY= -71.1360 ZZ= -90.0023 XY= -0.0291 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5136 YY= 6.1764 ZZ= -12.6900 XY= -0.0291 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0061 YYY= 0.0026 ZZZ= 0.0000 XYY= -0.0049 XXY= 0.0032 XXZ= 0.0003 XZZ= 0.0011 YZZ= -0.0001 YYZ= 0.0000 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4682.5827 YYYY= -563.1336 ZZZZ= -94.1528 XXXY= 2.1535 XXXZ= 0.0007 YYYX= 1.4925 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -877.3497 XXZZ= -1003.5583 YYZZ= -131.3011 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= -0.0908 N-N= 7.329531147591D+02 E-N=-2.711860801204D+03 KE= 5.325778830726D+02 Exact polarizability: 258.446 -3.997 141.668 0.000 0.000 42.748 Approx polarizability: 194.925 -8.080 150.255 0.000 0.000 52.110 PrsmSu: requested number of processors reduced to: 37 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -105.4391 -32.0642 -6.4854 -2.7187 -1.9851 -0.0004 Low frequencies --- 0.0004 0.0006 57.1392 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9346605 0.6315748 10.4849640 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -105.4387 -32.0563 57.1391 Red. masses -- 2.2586 3.5543 4.8441 Frc consts -- 0.0148 0.0022 0.0093 IR Inten -- 0.0000 0.0013 0.3681 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 -0.18 0.00 0.00 0.11 2 6 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 0.23 3 6 0.00 0.00 0.01 0.00 0.00 0.16 0.00 0.00 0.14 4 6 0.00 0.00 0.09 0.00 0.00 0.18 0.00 0.00 -0.05 5 6 0.00 0.00 0.08 0.00 0.00 0.01 0.00 0.00 -0.15 6 6 0.00 0.00 0.02 0.00 0.00 -0.16 0.00 0.00 -0.07 7 6 0.00 0.00 0.19 0.00 0.00 0.01 0.00 0.00 -0.24 8 6 0.00 0.00 -0.19 0.00 0.00 0.01 0.00 0.00 -0.24 9 1 0.00 0.00 -0.09 0.00 0.00 -0.31 0.00 0.00 0.18 10 1 0.00 0.00 -0.10 0.00 0.00 -0.03 0.00 0.00 0.39 11 1 0.00 0.00 0.02 0.00 0.00 0.29 0.00 0.00 0.23 12 1 0.00 0.00 0.21 0.00 0.00 0.34 0.00 0.00 -0.10 13 1 0.00 0.00 0.02 0.00 0.00 -0.29 0.00 0.00 -0.15 14 1 0.00 0.00 0.62 0.00 0.00 -0.02 0.00 0.00 -0.24 15 6 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 -0.15 16 6 0.00 0.00 -0.09 0.00 0.00 0.18 0.00 0.00 -0.05 17 6 0.00 0.00 -0.02 0.00 0.00 -0.16 0.00 0.00 -0.07 18 6 0.00 0.00 0.05 0.00 0.00 -0.18 0.00 0.00 0.11 19 6 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 0.23 20 6 0.00 0.00 -0.01 0.00 0.00 0.16 0.00 0.00 0.14 21 1 0.00 0.00 -0.21 0.00 0.00 0.34 0.00 0.00 -0.10 22 1 0.00 0.00 -0.02 0.00 0.00 -0.29 0.00 0.00 -0.15 23 1 0.00 0.00 0.09 0.00 0.00 -0.31 0.00 0.00 0.18 24 1 0.00 0.00 0.10 0.00 0.00 -0.03 0.00 0.00 0.39 25 1 0.00 0.00 -0.02 0.00 0.00 0.29 0.00 0.00 0.23 26 1 0.00 0.00 -0.62 0.00 0.00 -0.02 0.00 0.00 -0.24 4 5 6 A A A Frequencies -- 82.5860 195.7480 209.7903 Red. masses -- 4.3860 2.9923 5.5007 Frc consts -- 0.0176 0.0676 0.1426 IR Inten -- 0.1845 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.12 0.00 0.00 0.00 -0.02 0.08 -0.01 0.00 2 6 -0.02 0.17 0.00 0.00 0.00 -0.15 0.18 -0.05 0.00 3 6 -0.13 0.08 0.00 0.00 0.00 -0.01 0.24 0.00 0.00 4 6 -0.11 -0.05 0.00 0.00 0.00 0.14 0.21 0.10 0.00 5 6 0.01 -0.11 0.00 0.00 0.00 0.14 0.10 0.14 0.00 6 6 0.12 -0.02 0.00 0.00 0.00 0.14 0.06 0.10 0.00 7 6 0.02 -0.20 0.00 0.00 0.00 -0.09 0.07 0.07 0.00 8 6 0.02 -0.20 0.00 0.00 0.00 0.09 -0.07 -0.07 0.00 9 1 0.18 0.18 0.00 0.00 0.00 -0.07 0.00 -0.07 0.00 10 1 -0.04 0.27 0.00 0.00 0.00 -0.33 0.19 -0.13 0.00 11 1 -0.23 0.12 0.00 0.00 0.00 -0.07 0.31 -0.03 0.00 12 1 -0.18 -0.11 0.00 0.00 0.00 0.15 0.27 0.16 0.00 13 1 0.22 -0.06 0.00 0.00 0.00 0.19 0.01 0.12 0.00 14 1 0.06 -0.21 0.00 0.00 0.00 -0.48 0.17 0.04 0.00 15 6 0.01 -0.11 0.00 0.00 0.00 -0.14 -0.10 -0.14 0.00 16 6 -0.11 -0.06 0.00 0.00 0.00 -0.14 -0.21 -0.10 0.00 17 6 0.12 -0.02 0.00 0.00 0.00 -0.14 -0.06 -0.10 0.00 18 6 0.10 0.12 0.00 0.00 0.00 0.02 -0.08 0.01 0.00 19 6 -0.02 0.17 0.00 0.00 0.00 0.15 -0.18 0.05 0.00 20 6 -0.13 0.08 0.00 0.00 0.00 0.01 -0.24 0.00 0.00 21 1 -0.18 -0.11 0.00 0.00 0.00 -0.15 -0.27 -0.16 0.00 22 1 0.22 -0.06 0.00 0.00 0.00 -0.19 -0.01 -0.12 0.00 23 1 0.18 0.18 0.00 0.00 0.00 0.07 0.00 0.07 0.00 24 1 -0.04 0.27 0.00 0.00 0.00 0.33 -0.19 0.12 0.00 25 1 -0.23 0.12 0.00 0.00 0.00 0.07 -0.31 0.03 0.00 26 1 0.05 -0.21 0.00 0.00 0.00 0.48 -0.17 -0.04 0.00 7 8 9 A A A Frequencies -- 280.0825 290.5529 392.5140 Red. masses -- 4.2888 4.9974 3.2292 Frc consts -- 0.1982 0.2486 0.2931 IR Inten -- 0.0292 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.21 0.04 0.00 0.00 0.00 -0.16 2 6 0.00 0.00 0.16 0.13 0.08 0.00 0.00 0.00 0.02 3 6 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 0.15 4 6 0.00 0.00 -0.17 0.03 -0.16 0.00 0.00 0.00 -0.16 5 6 0.00 0.00 -0.01 0.07 -0.18 0.00 0.00 0.00 0.04 6 6 0.00 0.00 -0.16 0.20 -0.10 0.00 0.00 0.00 0.14 7 6 0.00 0.00 0.25 -0.01 -0.04 0.00 0.00 0.00 0.01 8 6 0.00 0.00 0.25 0.01 0.04 0.00 0.00 0.00 -0.01 9 1 0.00 0.00 -0.09 0.27 0.09 0.00 0.00 0.00 -0.34 10 1 0.00 0.00 0.36 0.11 0.17 0.00 0.00 0.00 0.02 11 1 0.00 0.00 0.00 -0.11 0.03 0.00 0.00 0.00 0.26 12 1 0.00 0.00 -0.28 -0.02 -0.20 0.00 0.00 0.00 -0.36 13 1 0.00 0.00 -0.22 0.33 -0.15 0.00 0.00 0.00 0.27 14 1 0.00 0.00 0.28 -0.09 -0.03 0.00 0.00 0.00 0.01 15 6 0.00 0.00 -0.01 -0.07 0.18 0.00 0.00 0.00 -0.04 16 6 0.00 0.00 -0.17 -0.03 0.16 0.00 0.00 0.00 0.17 17 6 0.00 0.00 -0.16 -0.20 0.10 0.00 0.00 0.00 -0.15 18 6 0.00 0.00 -0.06 -0.21 -0.04 0.00 0.00 0.00 0.17 19 6 0.00 0.00 0.16 -0.13 -0.08 0.00 0.00 0.00 -0.01 20 6 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.16 21 1 0.00 0.00 -0.28 0.02 0.20 0.00 0.00 0.00 0.37 22 1 0.00 0.00 -0.22 -0.33 0.15 0.00 0.00 0.00 -0.28 23 1 0.00 0.00 -0.09 -0.27 -0.09 0.00 0.00 0.00 0.35 24 1 0.00 0.00 0.37 -0.11 -0.17 0.00 0.00 0.00 -0.02 25 1 0.00 0.00 0.00 0.11 -0.03 0.00 0.00 0.00 -0.27 26 1 0.00 0.00 0.29 0.09 0.03 0.00 0.00 0.00 -0.01 10 11 12 A A A Frequencies -- 393.2332 448.6790 473.0956 Red. masses -- 3.2191 3.4458 4.2762 Frc consts -- 0.2933 0.4087 0.5639 IR Inten -- 0.0443 0.0000 1.2468 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.15 0.00 0.00 0.08 0.05 0.01 0.00 2 6 0.00 0.00 0.02 0.00 0.00 -0.15 -0.02 0.05 0.00 3 6 0.00 0.00 -0.17 0.00 0.00 0.12 -0.06 0.01 0.00 4 6 0.00 0.00 0.15 0.00 0.00 0.02 -0.02 -0.12 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.25 0.04 -0.11 0.00 6 6 0.00 0.00 -0.17 0.00 0.00 0.07 0.05 -0.14 0.00 7 6 0.00 0.00 0.02 0.00 0.00 -0.03 -0.02 0.30 0.00 8 6 0.00 0.00 0.02 0.00 0.00 0.03 -0.02 0.30 0.00 9 1 0.00 0.00 0.32 0.00 0.00 0.23 0.14 0.07 0.00 10 1 0.00 0.00 0.05 0.00 0.00 -0.23 -0.03 0.09 0.00 11 1 0.00 0.00 -0.31 0.00 0.00 0.34 -0.14 0.04 0.00 12 1 0.00 0.00 0.32 0.00 0.00 0.21 -0.11 -0.20 0.00 13 1 0.00 0.00 -0.33 0.00 0.00 0.27 0.11 -0.16 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.23 -0.28 0.36 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.25 0.04 -0.11 0.00 16 6 0.00 0.00 0.14 0.00 0.00 -0.02 -0.02 -0.12 0.00 17 6 0.00 0.00 -0.16 0.00 0.00 -0.07 0.05 -0.13 0.00 18 6 0.00 0.00 0.15 0.00 0.00 -0.08 0.05 0.01 0.00 19 6 0.00 0.00 0.02 0.00 0.00 0.15 -0.02 0.05 0.00 20 6 0.00 0.00 -0.17 0.00 0.00 -0.12 -0.06 0.01 0.00 21 1 0.00 0.00 0.31 0.00 0.00 -0.21 -0.11 -0.20 0.00 22 1 0.00 0.00 -0.32 0.00 0.00 -0.27 0.11 -0.16 0.00 23 1 0.00 0.00 0.30 0.00 0.00 -0.23 0.14 0.07 0.00 24 1 0.00 0.00 0.05 0.00 0.00 0.23 -0.03 0.09 0.00 25 1 0.00 0.00 -0.30 0.00 0.00 -0.34 -0.14 0.04 0.00 26 1 0.00 0.00 -0.01 0.00 0.00 -0.23 -0.28 0.36 0.00 13 14 15 A A A Frequencies -- 513.1872 553.9478 571.4901 Red. masses -- 4.0239 6.8219 9.6183 Frc consts -- 0.6244 1.2334 1.8508 IR Inten -- 7.6924 14.1635 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 -0.06 -0.13 0.00 0.00 0.00 -0.26 2 6 0.00 0.00 0.18 -0.25 -0.04 0.00 0.00 0.00 0.26 3 6 0.00 0.00 -0.13 -0.09 0.10 0.00 0.00 0.00 -0.25 4 6 0.00 0.00 0.04 -0.05 0.14 0.00 0.00 0.00 0.24 5 6 0.00 0.00 0.22 0.20 0.04 0.00 0.00 0.00 -0.27 6 6 0.00 0.00 0.05 -0.01 -0.11 0.00 0.00 0.00 0.26 7 6 0.00 0.00 -0.13 0.29 0.01 0.00 0.00 0.00 -0.02 8 6 0.00 0.00 -0.13 0.29 0.01 0.00 0.00 0.00 0.02 9 1 0.00 0.00 -0.35 0.07 -0.03 0.00 0.00 0.00 -0.15 10 1 0.00 0.00 0.18 -0.26 -0.04 0.00 0.00 0.00 0.19 11 1 0.00 0.00 -0.35 0.08 0.03 0.00 0.00 0.00 -0.11 12 1 0.00 0.00 -0.20 -0.18 0.03 0.00 0.00 0.00 0.08 13 1 0.00 0.00 -0.18 -0.20 -0.03 0.00 0.00 0.00 0.17 14 1 0.00 0.00 -0.13 0.28 0.01 0.00 0.00 0.00 0.03 15 6 0.00 0.00 0.22 0.20 0.04 0.00 0.00 0.00 0.27 16 6 0.00 0.00 0.04 -0.05 0.14 0.00 0.00 0.00 -0.24 17 6 0.00 0.00 0.05 -0.01 -0.11 0.00 0.00 0.00 -0.26 18 6 0.00 0.00 -0.14 -0.06 -0.13 0.00 0.00 0.00 0.26 19 6 0.00 0.00 0.18 -0.25 -0.04 0.00 0.00 0.00 -0.26 20 6 0.00 0.00 -0.13 -0.09 0.10 0.00 0.00 0.00 0.25 21 1 0.00 0.00 -0.20 -0.18 0.03 0.00 0.00 0.00 -0.08 22 1 0.00 0.00 -0.18 -0.20 -0.03 0.00 0.00 0.00 -0.18 23 1 0.00 0.00 -0.35 0.07 -0.03 0.00 0.00 0.00 0.15 24 1 0.00 0.00 0.18 -0.26 -0.04 0.00 0.00 0.00 -0.19 25 1 0.00 0.00 -0.35 0.08 0.03 0.00 0.00 0.00 0.11 26 1 0.00 0.00 -0.13 0.28 0.01 0.00 0.00 0.00 -0.03 16 17 18 A A A Frequencies -- 587.1420 634.0328 638.1079 Red. masses -- 8.4323 6.3898 6.3805 Frc consts -- 1.7127 1.5134 1.5307 IR Inten -- 0.8306 0.0000 0.0089 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 -0.21 0.15 0.00 0.21 -0.14 0.00 2 6 0.00 0.00 -0.18 0.00 0.10 0.00 0.02 -0.09 0.00 3 6 0.00 0.00 0.19 0.16 0.19 0.00 -0.16 -0.20 0.00 4 6 0.00 0.00 -0.20 0.19 -0.13 0.00 -0.19 0.10 0.00 5 6 0.00 0.00 0.37 0.00 -0.09 0.00 -0.02 0.09 0.00 6 6 0.00 0.00 -0.21 -0.15 -0.15 0.00 0.15 0.16 0.00 7 6 0.00 0.00 -0.10 -0.02 -0.01 0.00 -0.01 0.06 0.00 8 6 0.00 0.00 -0.10 0.02 0.01 0.00 -0.01 0.06 0.00 9 1 0.00 0.00 -0.07 -0.13 0.22 0.00 0.12 -0.21 0.00 10 1 0.00 0.00 -0.16 0.04 -0.21 0.00 -0.02 0.22 0.00 11 1 0.00 0.00 -0.09 0.04 0.24 0.00 -0.07 -0.24 0.00 12 1 0.00 0.00 -0.21 0.10 -0.19 0.00 -0.09 0.18 0.00 13 1 0.00 0.00 -0.28 -0.04 -0.20 0.00 0.06 0.19 0.00 14 1 0.00 0.00 -0.03 -0.06 0.00 0.00 -0.04 0.07 0.00 15 6 0.00 0.00 0.37 0.00 0.09 0.00 -0.02 0.09 0.00 16 6 0.00 0.00 -0.20 -0.19 0.13 0.00 -0.19 0.10 0.00 17 6 0.00 0.00 -0.21 0.15 0.15 0.00 0.15 0.16 0.00 18 6 0.00 0.00 0.20 0.21 -0.15 0.00 0.21 -0.14 0.00 19 6 0.00 0.00 -0.18 0.00 -0.10 0.00 0.02 -0.09 0.00 20 6 0.00 0.00 0.19 -0.16 -0.19 0.00 -0.16 -0.20 0.00 21 1 0.00 0.00 -0.21 -0.10 0.19 0.00 -0.09 0.18 0.00 22 1 0.00 0.00 -0.28 0.04 0.20 0.00 0.06 0.19 0.00 23 1 0.00 0.00 -0.07 0.13 -0.22 0.00 0.12 -0.21 0.00 24 1 0.00 0.00 -0.16 -0.04 0.21 0.00 -0.02 0.22 0.00 25 1 0.00 0.00 -0.09 -0.04 -0.24 0.00 -0.07 -0.24 0.00 26 1 0.00 0.00 -0.03 0.06 0.00 0.00 -0.04 0.07 0.00 19 20 21 A A A Frequencies -- 656.3349 729.3781 730.8999 Red. masses -- 5.8635 1.1547 1.2070 Frc consts -- 1.4882 0.3619 0.3799 IR Inten -- 0.0000 0.0082 110.3789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.14 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 2 6 0.21 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 3 6 0.02 -0.15 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 4 6 -0.02 -0.10 0.00 0.00 0.00 -0.03 0.00 0.00 0.04 5 6 -0.21 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.05 6 6 -0.07 0.20 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 7 6 -0.14 -0.11 0.00 0.00 0.00 0.01 0.00 0.00 0.02 8 6 0.14 0.11 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 9 1 -0.25 -0.02 0.00 0.00 0.00 0.28 0.00 0.00 -0.26 10 1 0.21 0.01 0.00 0.00 0.00 0.38 0.00 0.00 -0.40 11 1 -0.15 -0.08 0.00 0.00 0.00 0.28 0.00 0.00 -0.28 12 1 0.18 0.05 0.00 0.00 0.00 0.31 0.00 0.00 -0.34 13 1 0.07 0.14 0.00 0.00 0.00 0.28 0.00 0.00 -0.27 14 1 -0.28 -0.07 0.00 0.00 0.00 -0.10 0.00 0.00 0.07 15 6 0.21 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 16 6 0.02 0.10 0.00 0.00 0.00 0.03 0.00 0.00 0.04 17 6 0.07 -0.20 0.00 0.00 0.00 0.02 0.00 0.00 0.02 18 6 0.04 -0.14 0.00 0.00 0.00 0.04 0.00 0.00 0.04 19 6 -0.21 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.02 20 6 -0.02 0.15 0.00 0.00 0.00 0.04 0.00 0.00 0.04 21 1 -0.18 -0.05 0.00 0.00 0.00 -0.32 0.00 0.00 -0.34 22 1 -0.07 -0.14 0.00 0.00 0.00 -0.28 0.00 0.00 -0.26 23 1 0.25 0.02 0.00 0.00 0.00 -0.28 0.00 0.00 -0.25 24 1 -0.21 -0.01 0.00 0.00 0.00 -0.39 0.00 0.00 -0.39 25 1 0.15 0.08 0.00 0.00 0.00 -0.28 0.00 0.00 -0.27 26 1 0.28 0.07 0.00 0.00 0.00 0.10 0.00 0.00 0.07 22 23 24 A A A Frequencies -- 766.2016 834.4873 842.6696 Red. masses -- 1.9902 1.2670 1.2922 Frc consts -- 0.6884 0.5198 0.5406 IR Inten -- 0.0000 1.7733 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 3 6 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.04 4 6 0.00 0.00 0.03 0.00 0.00 -0.07 0.00 0.00 0.07 5 6 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.01 6 6 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 -0.06 7 6 0.00 0.00 0.20 0.00 0.00 0.01 0.00 0.00 -0.04 8 6 0.00 0.00 -0.20 0.00 0.00 0.01 0.00 0.00 0.04 9 1 0.00 0.00 0.10 0.00 0.00 -0.33 0.00 0.00 0.31 10 1 0.00 0.00 -0.04 0.00 0.00 -0.10 0.00 0.00 0.08 11 1 0.00 0.00 -0.02 0.00 0.00 0.19 0.00 0.00 -0.24 12 1 0.00 0.00 -0.24 0.00 0.00 0.45 0.00 0.00 -0.42 13 1 0.00 0.00 0.11 0.00 0.00 -0.35 0.00 0.00 0.35 14 1 0.00 0.00 -0.61 0.00 0.00 -0.04 0.00 0.00 0.17 15 6 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 -0.01 16 6 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 -0.07 17 6 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 0.06 18 6 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.04 19 6 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 20 6 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.04 21 1 0.00 0.00 0.24 0.00 0.00 0.46 0.00 0.00 0.41 22 1 0.00 0.00 -0.11 0.00 0.00 -0.35 0.00 0.00 -0.35 23 1 0.00 0.00 -0.10 0.00 0.00 -0.33 0.00 0.00 -0.31 24 1 0.00 0.00 0.04 0.00 0.00 -0.10 0.00 0.00 -0.08 25 1 0.00 0.00 0.02 0.00 0.00 0.19 0.00 0.00 0.24 26 1 0.00 0.00 0.61 0.00 0.00 -0.04 0.00 0.00 -0.17 25 26 27 A A A Frequencies -- 846.9281 880.0405 882.2965 Red. masses -- 5.2534 1.2256 1.2335 Frc consts -- 2.2202 0.5592 0.5657 IR Inten -- 0.0273 0.2808 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.15 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.10 0.02 0.00 0.00 0.00 0.07 0.00 0.00 -0.08 3 6 -0.09 -0.18 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 4 6 -0.04 -0.14 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 5 6 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.08 0.11 0.00 0.00 0.00 -0.05 0.00 0.00 0.05 7 6 0.24 0.04 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 6 0.24 0.05 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 1 -0.31 0.03 0.00 0.00 0.00 -0.08 0.00 0.00 0.09 10 1 0.09 0.02 0.00 0.00 0.00 -0.35 0.00 0.00 0.37 11 1 -0.31 -0.10 0.00 0.00 0.00 -0.26 0.00 0.00 0.22 12 1 0.01 -0.12 0.00 0.00 0.00 0.31 0.00 0.00 -0.33 13 1 -0.04 0.10 0.00 0.00 0.00 0.44 0.00 0.00 -0.43 14 1 0.26 0.04 0.00 0.00 0.00 -0.12 0.00 0.00 0.04 15 6 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 -0.14 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 17 6 -0.08 0.11 0.00 0.00 0.00 -0.05 0.00 0.00 -0.05 18 6 -0.14 0.15 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 6 0.10 0.02 0.00 0.00 0.00 0.07 0.00 0.00 0.08 20 6 -0.09 -0.18 0.00 0.00 0.00 0.02 0.00 0.00 0.02 21 1 0.01 -0.12 0.00 0.00 0.00 0.30 0.00 0.00 0.33 22 1 -0.04 0.10 0.00 0.00 0.00 0.44 0.00 0.00 0.43 23 1 -0.31 0.03 0.00 0.00 0.00 -0.08 0.00 0.00 -0.09 24 1 0.09 0.02 0.00 0.00 0.00 -0.35 0.00 0.00 -0.37 25 1 -0.31 -0.10 0.00 0.00 0.00 -0.26 0.00 0.00 -0.22 26 1 0.26 0.04 0.00 0.00 0.00 -0.12 0.00 0.00 -0.04 28 29 30 A A A Frequencies -- 895.4818 931.0129 932.4896 Red. masses -- 3.9730 1.3013 1.3039 Frc consts -- 1.8771 0.6646 0.6680 IR Inten -- 0.0000 1.3507 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.09 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 2 6 -0.06 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 3 6 0.08 0.14 0.00 0.00 0.00 0.07 0.00 0.00 -0.07 4 6 0.02 0.13 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 5 6 -0.07 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 6 6 0.04 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 -0.05 7 6 -0.18 -0.19 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 8 6 0.18 0.19 0.00 0.00 0.00 0.01 0.00 0.00 0.01 9 1 0.15 -0.04 0.00 0.00 0.00 0.36 0.00 0.00 -0.39 10 1 -0.05 -0.07 0.00 0.00 0.00 0.09 0.00 0.00 -0.03 11 1 0.26 0.07 0.00 0.00 0.00 -0.46 0.00 0.00 0.42 12 1 0.09 0.19 0.00 0.00 0.00 0.22 0.00 0.00 -0.24 13 1 0.02 -0.01 0.00 0.00 0.00 -0.30 0.00 0.00 0.30 14 1 -0.45 -0.12 0.00 0.00 0.00 -0.07 0.00 0.00 0.04 15 6 0.07 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 16 6 -0.02 -0.13 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 17 6 -0.04 0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.05 18 6 -0.07 0.09 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 19 6 0.06 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 20 6 -0.08 -0.14 0.00 0.00 0.00 0.07 0.00 0.00 0.07 21 1 -0.09 -0.19 0.00 0.00 0.00 0.22 0.00 0.00 0.24 22 1 -0.02 0.01 0.00 0.00 0.00 -0.30 0.00 0.00 -0.30 23 1 -0.14 0.04 0.00 0.00 0.00 0.36 0.00 0.00 0.39 24 1 0.05 0.07 0.00 0.00 0.00 0.09 0.00 0.00 0.03 25 1 -0.26 -0.07 0.00 0.00 0.00 -0.46 0.00 0.00 -0.42 26 1 0.45 0.12 0.00 0.00 0.00 -0.07 0.00 0.00 -0.04 31 32 33 A A A Frequencies -- 942.3444 943.8294 988.0650 Red. masses -- 1.1471 1.1295 1.0872 Frc consts -- 0.6002 0.5928 0.6254 IR Inten -- 3.1599 0.0003 27.9616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.00 3 6 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.01 4 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.06 8 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.06 9 1 0.00 0.00 0.42 0.00 0.00 -0.38 0.00 0.00 -0.06 10 1 0.00 0.00 -0.44 0.00 0.00 0.43 0.00 0.00 0.06 11 1 0.00 0.00 0.30 0.00 0.00 -0.35 0.00 0.00 -0.11 12 1 0.00 0.00 -0.04 0.00 0.00 0.11 0.00 0.00 0.13 13 1 0.00 0.00 -0.15 0.00 0.00 0.14 0.00 0.00 0.07 14 1 0.00 0.00 0.14 0.00 0.00 -0.02 0.00 0.00 0.67 15 6 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.01 16 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.00 19 6 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.00 20 6 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.01 21 1 0.00 0.00 -0.04 0.00 0.00 -0.11 0.00 0.00 0.13 22 1 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 0.07 23 1 0.00 0.00 0.41 0.00 0.00 0.39 0.00 0.00 -0.06 24 1 0.00 0.00 -0.44 0.00 0.00 -0.44 0.00 0.00 0.06 25 1 0.00 0.00 0.29 0.00 0.00 0.35 0.00 0.00 -0.11 26 1 0.00 0.00 0.14 0.00 0.00 0.02 0.00 0.00 0.67 34 35 36 A A A Frequencies -- 1025.9120 1026.0403 1071.8581 Red. masses -- 5.9466 6.0260 2.2977 Frc consts -- 3.6876 3.7377 1.5553 IR Inten -- 0.0767 3.2421 0.0016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.00 -0.03 0.05 0.00 0.04 -0.13 0.00 2 6 0.28 0.04 0.00 0.21 0.03 0.00 0.12 0.02 0.00 3 6 -0.02 -0.07 0.00 -0.01 -0.06 0.00 0.00 0.14 0.00 4 6 -0.17 0.27 0.00 -0.13 0.20 0.00 -0.04 -0.04 0.00 5 6 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 6 6 -0.10 -0.30 0.00 -0.07 -0.22 0.00 -0.05 0.02 0.00 7 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.01 0.02 0.00 8 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 9 1 0.03 0.09 0.00 0.01 0.07 0.00 -0.17 -0.31 0.00 10 1 0.29 0.04 0.00 0.21 0.02 0.00 0.13 0.03 0.00 11 1 0.04 -0.07 0.00 0.03 -0.06 0.00 -0.27 0.25 0.00 12 1 -0.07 0.36 0.00 -0.06 0.25 0.00 -0.24 -0.19 0.00 13 1 -0.03 -0.35 0.00 -0.02 -0.25 0.00 -0.27 0.11 0.00 14 1 -0.04 0.01 0.00 -0.05 0.01 0.00 0.05 0.01 0.00 15 6 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 16 6 0.13 -0.20 0.00 -0.18 0.27 0.00 0.04 0.04 0.00 17 6 0.07 0.22 0.00 -0.10 -0.30 0.00 0.05 -0.02 0.00 18 6 0.02 -0.04 0.00 -0.04 0.07 0.00 -0.04 0.13 0.00 19 6 -0.20 -0.03 0.00 0.28 0.04 0.00 -0.12 -0.02 0.00 20 6 0.01 0.05 0.00 -0.02 -0.07 0.00 0.00 -0.13 0.00 21 1 0.05 -0.27 0.00 -0.08 0.35 0.00 0.23 0.18 0.00 22 1 0.02 0.26 0.00 -0.03 -0.34 0.00 0.26 -0.10 0.00 23 1 -0.03 -0.07 0.00 0.02 0.09 0.00 0.16 0.30 0.00 24 1 -0.21 -0.03 0.00 0.29 0.03 0.00 -0.13 -0.03 0.00 25 1 -0.03 0.05 0.00 0.04 -0.08 0.00 0.26 -0.24 0.00 26 1 0.03 -0.01 0.00 -0.06 0.01 0.00 -0.05 -0.01 0.00 37 38 39 A A A Frequencies -- 1074.6303 1127.1604 1130.9834 Red. masses -- 2.1610 1.6122 1.6185 Frc consts -- 1.4703 1.2068 1.2197 IR Inten -- 3.4712 5.8472 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.12 0.00 -0.05 0.04 0.00 -0.06 0.04 0.00 2 6 -0.12 -0.01 0.00 0.01 -0.06 0.00 0.02 -0.06 0.00 3 6 0.01 -0.12 0.00 0.03 0.04 0.00 0.02 0.04 0.00 4 6 0.04 0.04 0.00 -0.07 0.03 0.00 -0.08 0.02 0.00 5 6 0.00 0.00 0.00 0.02 -0.05 0.00 0.04 -0.04 0.00 6 6 0.05 -0.03 0.00 0.07 0.05 0.00 0.07 0.04 0.00 7 6 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 8 6 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 9 1 0.19 0.30 0.00 -0.20 -0.06 0.00 -0.23 -0.08 0.00 10 1 -0.13 0.00 0.00 0.05 -0.40 0.00 0.07 -0.41 0.00 11 1 0.25 -0.23 0.00 0.20 -0.02 0.00 0.16 -0.01 0.00 12 1 0.24 0.18 0.00 -0.29 -0.13 0.00 -0.32 -0.16 0.00 13 1 0.26 -0.11 0.00 0.30 -0.04 0.00 0.30 -0.04 0.00 14 1 0.00 -0.01 0.00 -0.17 0.04 0.00 0.04 -0.02 0.00 15 6 0.01 0.00 0.00 0.02 -0.05 0.00 -0.04 0.04 0.00 16 6 0.04 0.04 0.00 -0.07 0.03 0.00 0.08 -0.02 0.00 17 6 0.05 -0.03 0.00 0.07 0.05 0.00 -0.07 -0.04 0.00 18 6 -0.03 0.12 0.00 -0.05 0.04 0.00 0.06 -0.04 0.00 19 6 -0.12 -0.01 0.00 0.01 -0.06 0.00 -0.02 0.06 0.00 20 6 0.01 -0.13 0.00 0.03 0.04 0.00 -0.02 -0.04 0.00 21 1 0.25 0.19 0.00 -0.29 -0.13 0.00 0.32 0.16 0.00 22 1 0.27 -0.12 0.00 0.31 -0.04 0.00 -0.30 0.04 0.00 23 1 0.20 0.31 0.00 -0.20 -0.06 0.00 0.22 0.08 0.00 24 1 -0.14 0.00 0.00 0.05 -0.40 0.00 -0.07 0.40 0.00 25 1 0.26 -0.24 0.00 0.20 -0.02 0.00 -0.16 0.01 0.00 26 1 0.00 -0.01 0.00 -0.17 0.04 0.00 -0.04 0.02 0.00 40 41 42 A A A Frequencies -- 1212.2398 1212.6581 1232.9208 Red. masses -- 1.0733 1.0723 1.1284 Frc consts -- 0.9293 0.9290 1.0106 IR Inten -- 0.1824 0.0007 0.7220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.02 0.01 0.00 -0.02 -0.03 0.00 2 6 0.00 0.04 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 3 6 0.02 -0.01 0.00 -0.02 0.01 0.00 -0.03 0.02 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 5 6 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.03 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 9 1 -0.30 -0.23 0.00 0.28 0.21 0.00 -0.25 -0.20 0.00 10 1 -0.07 0.50 0.00 0.06 -0.44 0.00 -0.01 -0.01 0.00 11 1 0.33 -0.13 0.00 -0.28 0.11 0.00 -0.28 0.12 0.00 12 1 -0.10 -0.08 0.00 0.08 0.06 0.00 0.27 0.20 0.00 13 1 0.10 -0.04 0.00 -0.11 0.05 0.00 0.38 -0.15 0.00 14 1 -0.05 0.01 0.00 0.00 0.01 0.00 0.13 -0.02 0.00 15 6 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.03 0.00 0.00 16 6 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.02 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 18 6 -0.02 -0.01 0.00 -0.02 -0.02 0.00 -0.02 -0.03 0.00 19 6 0.00 0.04 0.00 0.00 0.04 0.00 -0.01 0.00 0.00 20 6 0.02 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 21 1 -0.09 -0.07 0.00 -0.09 -0.07 0.00 0.27 0.20 0.00 22 1 0.09 -0.04 0.00 0.12 -0.05 0.00 0.38 -0.16 0.00 23 1 -0.26 -0.20 0.00 -0.32 -0.24 0.00 -0.25 -0.20 0.00 24 1 -0.06 0.45 0.00 -0.07 0.50 0.00 -0.01 -0.01 0.00 25 1 0.29 -0.12 0.00 0.32 -0.13 0.00 -0.28 0.12 0.00 26 1 -0.05 0.01 0.00 -0.01 0.00 0.00 0.14 -0.02 0.00 43 44 45 A A A Frequencies -- 1236.6871 1247.1808 1285.9472 Red. masses -- 1.1341 2.7666 1.4947 Frc consts -- 1.0219 2.5354 1.4563 IR Inten -- 0.0000 0.0000 1.7959 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 0.05 -0.04 0.00 0.03 -0.02 0.00 2 6 0.01 0.00 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 3 6 0.03 -0.01 0.00 0.05 0.05 0.00 0.03 0.03 0.00 4 6 -0.03 -0.02 0.00 -0.03 -0.03 0.00 -0.05 -0.03 0.00 5 6 0.00 0.00 0.00 -0.23 0.01 0.00 -0.11 0.03 0.00 6 6 -0.04 0.01 0.00 -0.01 -0.02 0.00 -0.02 -0.02 0.00 7 6 -0.01 0.00 0.00 0.03 0.11 0.00 0.03 0.04 0.00 8 6 0.01 0.00 0.00 -0.03 -0.11 0.00 0.03 0.04 0.00 9 1 0.26 0.20 0.00 0.19 0.06 0.00 0.16 0.08 0.00 10 1 0.01 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.02 0.00 11 1 0.35 -0.14 0.00 0.22 -0.02 0.00 0.23 -0.05 0.00 12 1 -0.30 -0.22 0.00 0.02 0.03 0.00 -0.14 -0.10 0.00 13 1 -0.31 0.12 0.00 0.44 -0.22 0.00 0.20 -0.11 0.00 14 1 0.01 -0.01 0.00 0.28 0.06 0.00 0.55 -0.09 0.00 15 6 0.00 0.00 0.00 0.23 -0.01 0.00 -0.11 0.03 0.00 16 6 0.03 0.02 0.00 0.03 0.03 0.00 -0.04 -0.03 0.00 17 6 0.04 -0.01 0.00 0.01 0.02 0.00 -0.02 -0.02 0.00 18 6 -0.03 -0.02 0.00 -0.06 0.04 0.00 0.03 -0.02 0.00 19 6 -0.01 0.00 0.00 0.02 0.01 0.00 0.01 0.00 0.00 20 6 -0.03 0.01 0.00 -0.05 -0.05 0.00 0.03 0.03 0.00 21 1 0.29 0.22 0.00 -0.02 -0.02 0.00 -0.14 -0.10 0.00 22 1 0.31 -0.12 0.00 -0.44 0.22 0.00 0.20 -0.11 0.00 23 1 -0.26 -0.20 0.00 -0.19 -0.06 0.00 0.16 0.08 0.00 24 1 -0.01 -0.02 0.00 0.01 0.02 0.00 0.01 -0.02 0.00 25 1 -0.35 0.14 0.00 -0.23 0.02 0.00 0.23 -0.05 0.00 26 1 -0.01 0.01 0.00 -0.28 -0.06 0.00 0.55 -0.09 0.00 46 47 48 A A A Frequencies -- 1337.5714 1363.8318 1393.2460 Red. masses -- 2.2766 1.4914 1.3450 Frc consts -- 2.3998 1.6344 1.5382 IR Inten -- 3.2389 0.0000 1.9018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.02 0.02 0.00 -0.01 -0.03 0.00 2 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 3 6 -0.01 -0.05 0.00 -0.01 0.02 0.00 0.02 -0.01 0.00 4 6 0.04 0.00 0.00 -0.03 -0.01 0.00 0.03 0.02 0.00 5 6 0.13 0.12 0.00 -0.01 -0.07 0.00 -0.04 0.04 0.00 6 6 0.03 -0.03 0.00 0.02 0.01 0.00 -0.05 0.02 0.00 7 6 -0.13 0.00 0.00 0.02 0.12 0.00 0.06 -0.03 0.00 8 6 -0.13 0.00 0.00 -0.02 -0.12 0.00 0.06 -0.03 0.00 9 1 -0.04 0.02 0.00 -0.12 -0.09 0.00 0.23 0.15 0.00 10 1 0.00 0.02 0.00 0.02 -0.12 0.00 -0.03 0.21 0.00 11 1 -0.26 0.04 0.00 0.20 -0.06 0.00 -0.21 0.09 0.00 12 1 -0.36 -0.32 0.00 0.20 0.17 0.00 -0.20 -0.16 0.00 13 1 0.10 -0.06 0.00 -0.20 0.10 0.00 0.34 -0.14 0.00 14 1 0.33 -0.12 0.00 -0.47 0.24 0.00 -0.33 0.08 0.00 15 6 0.13 0.12 0.00 0.01 0.07 0.00 -0.04 0.04 0.00 16 6 0.04 0.00 0.00 0.03 0.01 0.00 0.03 0.02 0.00 17 6 0.03 -0.03 0.00 -0.02 -0.01 0.00 -0.05 0.02 0.00 18 6 -0.04 0.01 0.00 -0.02 -0.02 0.00 -0.01 -0.03 0.00 19 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 20 6 -0.01 -0.05 0.00 0.01 -0.02 0.00 0.02 -0.01 0.00 21 1 -0.37 -0.32 0.00 -0.20 -0.17 0.00 -0.20 -0.15 0.00 22 1 0.11 -0.06 0.00 0.20 -0.10 0.00 0.34 -0.14 0.00 23 1 -0.03 0.02 0.00 0.12 0.09 0.00 0.22 0.15 0.00 24 1 0.00 0.02 0.00 -0.02 0.12 0.00 -0.03 0.21 0.00 25 1 -0.26 0.04 0.00 -0.20 0.06 0.00 -0.21 0.09 0.00 26 1 0.33 -0.12 0.00 0.47 -0.24 0.00 -0.33 0.07 0.00 49 50 51 A A A Frequencies -- 1394.4465 1465.2895 1472.9880 Red. masses -- 1.2706 6.3349 5.6441 Frc consts -- 1.4557 8.0137 7.2152 IR Inten -- 0.0000 0.0003 2.0619 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.10 0.09 0.00 -0.11 -0.11 0.00 2 6 0.00 0.03 0.00 0.04 -0.24 0.00 -0.03 0.21 0.00 3 6 -0.01 0.02 0.00 -0.12 0.08 0.00 0.15 -0.07 0.00 4 6 -0.03 -0.01 0.00 0.13 0.13 0.00 -0.14 -0.12 0.00 5 6 -0.02 -0.06 0.00 0.01 -0.26 0.00 -0.05 0.21 0.00 6 6 0.02 0.00 0.00 -0.18 0.11 0.00 0.15 -0.08 0.00 7 6 0.03 -0.06 0.00 0.06 0.01 0.00 0.06 -0.04 0.00 8 6 -0.03 0.06 0.00 -0.06 -0.01 0.00 0.05 -0.04 0.00 9 1 -0.12 -0.09 0.00 0.12 0.12 0.00 0.02 -0.02 0.00 10 1 0.02 -0.13 0.00 -0.06 0.43 0.00 0.04 -0.28 0.00 11 1 0.19 -0.06 0.00 -0.05 0.06 0.00 0.01 -0.01 0.00 12 1 0.26 0.21 0.00 -0.05 0.00 0.00 0.12 0.07 0.00 13 1 -0.25 0.10 0.00 0.15 -0.02 0.00 -0.05 0.00 0.00 14 1 0.44 -0.17 0.00 0.13 -0.01 0.00 -0.42 0.09 0.00 15 6 0.02 0.06 0.00 -0.01 0.25 0.00 -0.05 0.22 0.00 16 6 0.03 0.01 0.00 -0.13 -0.13 0.00 -0.14 -0.12 0.00 17 6 -0.02 0.00 0.00 0.18 -0.11 0.00 0.15 -0.08 0.00 18 6 -0.01 -0.01 0.00 -0.09 -0.09 0.00 -0.11 -0.11 0.00 19 6 0.00 -0.03 0.00 -0.04 0.23 0.00 -0.03 0.21 0.00 20 6 0.01 -0.02 0.00 0.12 -0.08 0.00 0.15 -0.07 0.00 21 1 -0.26 -0.21 0.00 0.05 0.00 0.00 0.12 0.07 0.00 22 1 0.25 -0.10 0.00 -0.15 0.02 0.00 -0.06 0.00 0.00 23 1 0.13 0.09 0.00 -0.12 -0.11 0.00 0.02 -0.02 0.00 24 1 -0.02 0.13 0.00 0.06 -0.42 0.00 0.04 -0.28 0.00 25 1 -0.19 0.06 0.00 0.05 -0.06 0.00 0.01 -0.01 0.00 26 1 -0.44 0.17 0.00 -0.12 0.01 0.00 -0.42 0.09 0.00 52 53 54 A A A Frequencies -- 1513.2381 1518.5933 1557.7243 Red. masses -- 2.4500 2.2975 2.1699 Frc consts -- 3.3055 3.1217 3.1022 IR Inten -- 0.0000 12.7367 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.05 0.00 0.12 0.03 0.00 -0.04 -0.08 0.00 2 6 -0.02 0.04 0.00 -0.02 0.07 0.00 0.07 0.03 0.00 3 6 -0.12 -0.01 0.00 -0.11 -0.01 0.00 -0.09 0.06 0.00 4 6 0.11 0.01 0.00 0.09 -0.01 0.00 -0.03 -0.08 0.00 5 6 -0.01 0.07 0.00 -0.02 0.09 0.00 0.09 0.04 0.00 6 6 -0.07 -0.05 0.00 -0.08 -0.04 0.00 -0.08 0.05 0.00 7 6 -0.05 0.00 0.00 0.02 -0.03 0.00 0.01 -0.03 0.00 8 6 0.05 0.00 0.00 0.02 -0.03 0.00 -0.01 0.03 0.00 9 1 -0.26 -0.27 0.00 -0.20 -0.24 0.00 0.26 0.14 0.00 10 1 0.04 -0.41 0.00 0.05 -0.42 0.00 0.09 -0.05 0.00 11 1 0.19 -0.16 0.00 0.22 -0.16 0.00 0.34 -0.11 0.00 12 1 -0.13 -0.19 0.00 -0.08 -0.16 0.00 0.26 0.13 0.00 13 1 0.05 -0.11 0.00 0.10 -0.13 0.00 0.34 -0.11 0.00 14 1 0.00 -0.01 0.00 -0.19 0.03 0.00 -0.07 -0.01 0.00 15 6 0.01 -0.07 0.00 -0.02 0.09 0.00 -0.09 -0.04 0.00 16 6 -0.11 0.00 0.00 0.09 -0.01 0.00 0.03 0.08 0.00 17 6 0.07 0.05 0.00 -0.08 -0.04 0.00 0.08 -0.05 0.00 18 6 -0.13 -0.05 0.00 0.12 0.03 0.00 0.04 0.08 0.00 19 6 0.02 -0.04 0.00 -0.02 0.07 0.00 -0.07 -0.03 0.00 20 6 0.12 0.01 0.00 -0.11 -0.01 0.00 0.09 -0.06 0.00 21 1 0.12 0.19 0.00 -0.08 -0.16 0.00 -0.26 -0.13 0.00 22 1 -0.05 0.11 0.00 0.10 -0.13 0.00 -0.34 0.11 0.00 23 1 0.26 0.27 0.00 -0.20 -0.24 0.00 -0.26 -0.14 0.00 24 1 -0.04 0.41 0.00 0.05 -0.42 0.00 -0.09 0.05 0.00 25 1 -0.19 0.16 0.00 0.22 -0.16 0.00 -0.34 0.11 0.00 26 1 0.00 0.01 0.00 -0.19 0.03 0.00 0.07 0.01 0.00 55 56 57 A A A Frequencies -- 1567.6133 1652.9459 1658.2046 Red. masses -- 2.3237 5.3380 5.2110 Frc consts -- 3.3644 8.5930 8.4420 IR Inten -- 27.9351 0.0005 1.7927 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.09 0.00 0.01 0.15 0.00 -0.02 -0.15 0.00 2 6 -0.07 -0.02 0.00 0.05 -0.26 0.00 -0.03 0.25 0.00 3 6 0.10 -0.06 0.00 -0.08 0.14 0.00 0.06 -0.13 0.00 4 6 0.03 0.07 0.00 -0.05 -0.13 0.00 0.05 0.13 0.00 5 6 -0.12 -0.02 0.00 0.00 0.18 0.00 0.03 -0.19 0.00 6 6 0.06 -0.06 0.00 0.10 -0.11 0.00 -0.09 0.11 0.00 7 6 0.04 0.01 0.00 -0.10 0.02 0.00 -0.02 0.02 0.00 8 6 0.04 0.01 0.00 0.10 -0.02 0.00 -0.01 0.02 0.00 9 1 -0.27 -0.17 0.00 -0.15 0.05 0.00 0.17 -0.02 0.00 10 1 -0.09 0.01 0.00 -0.05 0.38 0.00 0.05 -0.34 0.00 11 1 -0.33 0.11 0.00 0.17 0.06 0.00 -0.16 -0.06 0.00 12 1 -0.28 -0.15 0.00 0.23 0.07 0.00 -0.22 -0.06 0.00 13 1 -0.31 0.08 0.00 -0.22 0.02 0.00 0.20 0.00 0.00 14 1 0.06 0.01 0.00 0.07 -0.01 0.00 0.18 -0.03 0.00 15 6 -0.12 -0.02 0.00 0.00 -0.18 0.00 0.03 -0.20 0.00 16 6 0.03 0.07 0.00 0.05 0.13 0.00 0.05 0.14 0.00 17 6 0.06 -0.06 0.00 -0.10 0.11 0.00 -0.09 0.12 0.00 18 6 0.06 0.09 0.00 -0.01 -0.14 0.00 -0.02 -0.15 0.00 19 6 -0.07 -0.02 0.00 -0.04 0.25 0.00 -0.04 0.26 0.00 20 6 0.10 -0.06 0.00 0.08 -0.14 0.00 0.07 -0.14 0.00 21 1 -0.28 -0.15 0.00 -0.22 -0.07 0.00 -0.22 -0.07 0.00 22 1 -0.31 0.08 0.00 0.21 -0.02 0.00 0.21 0.00 0.00 23 1 -0.27 -0.17 0.00 0.15 -0.04 0.00 0.17 -0.02 0.00 24 1 -0.09 0.01 0.00 0.04 -0.36 0.00 0.05 -0.35 0.00 25 1 -0.33 0.11 0.00 -0.16 -0.06 0.00 -0.16 -0.06 0.00 26 1 0.06 0.01 0.00 -0.08 0.01 0.00 0.18 -0.03 0.00 58 59 60 A A A Frequencies -- 1677.8396 1683.7236 1717.0084 Red. masses -- 5.5785 5.7192 5.1616 Frc consts -- 9.2527 9.5527 8.9656 IR Inten -- 0.0000 10.3269 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.09 0.00 -0.19 -0.08 0.00 0.04 0.04 0.00 2 6 -0.10 -0.02 0.00 0.10 0.02 0.00 -0.01 -0.04 0.00 3 6 0.20 -0.02 0.00 -0.20 0.02 0.00 0.01 0.02 0.00 4 6 -0.20 -0.08 0.00 0.20 0.08 0.00 -0.01 -0.04 0.00 5 6 0.14 0.02 0.00 -0.16 -0.02 0.00 -0.08 0.09 0.00 6 6 -0.21 0.02 0.00 0.22 -0.03 0.00 -0.01 -0.04 0.00 7 6 -0.03 0.00 0.00 0.03 0.01 0.00 0.35 -0.20 0.00 8 6 0.03 0.00 0.00 0.03 0.00 0.00 -0.35 0.20 0.00 9 1 -0.16 -0.20 0.00 0.15 0.19 0.00 -0.06 -0.04 0.00 10 1 -0.12 -0.01 0.00 0.11 0.01 0.00 -0.02 0.03 0.00 11 1 -0.21 0.15 0.00 0.19 -0.14 0.00 0.02 0.01 0.00 12 1 0.18 0.21 0.00 -0.18 -0.21 0.00 -0.02 -0.05 0.00 13 1 0.21 -0.15 0.00 -0.23 0.16 0.00 -0.01 -0.04 0.00 14 1 0.04 -0.02 0.00 0.01 0.01 0.00 -0.55 -0.02 0.00 15 6 -0.14 -0.02 0.00 -0.16 -0.02 0.00 0.08 -0.09 0.00 16 6 0.20 0.08 0.00 0.20 0.08 0.00 0.01 0.04 0.00 17 6 0.21 -0.02 0.00 0.22 -0.03 0.00 0.01 0.04 0.00 18 6 -0.19 -0.09 0.00 -0.19 -0.08 0.00 -0.04 -0.04 0.00 19 6 0.10 0.02 0.00 0.10 0.02 0.00 0.01 0.04 0.00 20 6 -0.20 0.02 0.00 -0.20 0.02 0.00 -0.01 -0.02 0.00 21 1 -0.18 -0.21 0.00 -0.18 -0.21 0.00 0.02 0.05 0.00 22 1 -0.21 0.15 0.00 -0.23 0.16 0.00 0.01 0.04 0.00 23 1 0.16 0.20 0.00 0.15 0.19 0.00 0.06 0.04 0.00 24 1 0.12 0.01 0.00 0.11 0.02 0.00 0.02 -0.03 0.00 25 1 0.21 -0.15 0.00 0.19 -0.14 0.00 -0.02 -0.01 0.00 26 1 -0.04 0.02 0.00 0.01 0.01 0.00 0.55 0.02 0.00 61 62 63 A A A Frequencies -- 3219.9392 3225.0753 3240.9838 Red. masses -- 1.0911 1.0856 1.0874 Frc consts -- 6.6653 6.6529 6.7299 IR Inten -- 0.0197 31.6079 16.0600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 7 6 -0.01 -0.06 0.00 -0.02 -0.06 0.00 0.00 0.00 0.00 8 6 0.01 0.06 0.00 -0.02 -0.05 0.00 0.00 -0.01 0.00 9 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.06 -0.08 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.00 11 1 -0.01 -0.03 0.00 0.01 0.03 0.00 0.02 0.05 0.00 12 1 -0.07 0.09 0.00 0.06 -0.08 0.00 0.03 -0.04 0.00 13 1 -0.02 -0.06 0.00 -0.04 -0.09 0.00 0.08 0.20 0.00 14 1 0.16 0.65 0.00 0.17 0.68 0.00 0.01 0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 17 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.03 -0.07 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 1 0.06 -0.09 0.00 0.07 -0.09 0.00 0.04 -0.06 0.00 22 1 0.03 0.06 0.00 -0.04 -0.09 0.00 0.31 0.79 0.00 23 1 0.01 -0.01 0.00 -0.01 0.01 0.00 0.24 -0.31 0.00 24 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.16 -0.02 0.00 25 1 0.01 0.02 0.00 0.01 0.03 0.00 0.05 0.12 0.00 26 1 -0.17 -0.69 0.00 0.16 0.65 0.00 0.03 0.10 0.00 64 65 66 A A A Frequencies -- 3241.0206 3251.0179 3251.3412 Red. masses -- 1.0876 1.0861 1.0862 Frc consts -- 6.7312 6.7633 6.7654 IR Inten -- 5.4479 0.0414 1.2098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.03 0.01 0.00 0.02 0.00 0.00 3 6 0.00 -0.01 0.00 -0.02 -0.04 0.00 -0.01 -0.03 0.00 4 6 0.00 0.00 0.00 -0.02 0.03 0.00 -0.01 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.07 0.00 0.01 0.02 0.00 0.01 0.01 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 9 1 0.24 -0.31 0.00 0.07 -0.09 0.00 0.04 -0.05 0.00 10 1 -0.16 -0.02 0.00 -0.35 -0.05 0.00 -0.25 -0.04 0.00 11 1 0.04 0.11 0.00 0.21 0.52 0.00 0.15 0.37 0.00 12 1 0.03 -0.04 0.00 0.23 -0.31 0.00 0.16 -0.21 0.00 13 1 0.31 0.79 0.00 -0.08 -0.20 0.00 -0.07 -0.16 0.00 14 1 0.03 0.10 0.00 0.01 0.04 0.00 -0.03 -0.10 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 0.02 0.00 17 6 0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 18 6 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 19 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.01 0.00 20 6 0.00 0.00 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 21 1 0.01 -0.02 0.00 -0.16 0.22 0.00 0.22 -0.29 0.00 22 1 -0.09 -0.21 0.00 0.05 0.14 0.00 -0.09 -0.22 0.00 23 1 -0.06 0.08 0.00 -0.06 0.07 0.00 0.07 -0.08 0.00 24 1 0.04 0.01 0.00 0.26 0.04 0.00 -0.36 -0.05 0.00 25 1 -0.01 -0.01 0.00 -0.15 -0.37 0.00 0.21 0.53 0.00 26 1 -0.01 -0.02 0.00 -0.02 -0.07 0.00 -0.02 -0.08 0.00 67 68 69 A A A Frequencies -- 3260.7075 3260.9934 3268.8600 Red. masses -- 1.0908 1.0908 1.0947 Frc consts -- 6.8328 6.8344 6.8917 IR Inten -- 12.1494 0.6427 7.0607 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 0.02 -0.02 0.00 0.03 -0.03 0.00 2 6 -0.04 0.00 0.00 -0.02 0.00 0.00 0.02 0.01 0.00 3 6 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.02 -0.03 0.00 4 6 -0.02 0.03 0.00 -0.01 0.02 0.00 0.03 -0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 -0.30 0.39 0.00 -0.19 0.25 0.00 -0.29 0.37 0.00 10 1 0.43 0.06 0.00 0.28 0.04 0.00 -0.22 -0.03 0.00 11 1 0.06 0.16 0.00 0.04 0.11 0.00 0.16 0.39 0.00 12 1 0.25 -0.33 0.00 0.16 -0.21 0.00 -0.35 0.46 0.00 13 1 0.09 0.23 0.00 0.06 0.16 0.00 0.06 0.14 0.00 14 1 -0.01 -0.03 0.00 0.02 0.07 0.00 -0.01 -0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.02 0.00 0.02 -0.03 0.00 -0.02 0.02 0.00 17 6 -0.01 -0.01 0.00 0.01 0.02 0.00 0.00 0.01 0.00 18 6 0.02 -0.02 0.00 -0.03 0.03 0.00 -0.01 0.02 0.00 19 6 -0.02 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 20 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 0.02 0.00 21 1 0.16 -0.22 0.00 -0.25 0.32 0.00 0.17 -0.22 0.00 22 1 0.06 0.14 0.00 -0.09 -0.23 0.00 -0.02 -0.06 0.00 23 1 -0.20 0.26 0.00 0.30 -0.39 0.00 0.13 -0.17 0.00 24 1 0.27 0.04 0.00 -0.42 -0.06 0.00 0.11 0.02 0.00 25 1 0.04 0.11 0.00 -0.07 -0.18 0.00 -0.07 -0.18 0.00 26 1 -0.01 -0.06 0.00 -0.02 -0.06 0.00 0.02 0.07 0.00 70 71 72 A A A Frequencies -- 3269.1754 3278.5363 3278.7548 Red. masses -- 1.0947 1.0997 1.0997 Frc consts -- 6.8931 6.9642 6.9650 IR Inten -- 54.2237 43.9747 0.7347 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.02 0.03 0.00 -0.01 0.02 0.00 2 6 -0.01 0.00 0.00 -0.05 -0.01 0.00 -0.04 -0.01 0.00 3 6 0.01 0.02 0.00 -0.01 -0.03 0.00 -0.01 -0.03 0.00 4 6 -0.02 0.02 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 -0.17 0.00 0.22 -0.28 0.00 0.17 -0.22 0.00 10 1 0.10 0.02 0.00 0.53 0.08 0.00 0.40 0.06 0.00 11 1 -0.07 -0.18 0.00 0.14 0.36 0.00 0.11 0.27 0.00 12 1 0.17 -0.22 0.00 -0.14 0.18 0.00 -0.11 0.14 0.00 13 1 -0.03 -0.07 0.00 -0.04 -0.09 0.00 -0.03 -0.07 0.00 14 1 -0.02 -0.08 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 0.04 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 17 6 0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 18 6 -0.03 0.03 0.00 -0.01 0.02 0.00 0.02 -0.03 0.00 19 6 -0.02 -0.01 0.00 -0.04 -0.01 0.00 0.05 0.01 0.00 20 6 0.02 0.03 0.00 -0.01 -0.03 0.00 0.01 0.03 0.00 21 1 0.36 -0.47 0.00 -0.11 0.15 0.00 0.15 -0.19 0.00 22 1 -0.06 -0.14 0.00 -0.03 -0.07 0.00 0.04 0.09 0.00 23 1 0.28 -0.37 0.00 0.16 -0.21 0.00 -0.22 0.28 0.00 24 1 0.23 0.04 0.00 0.41 0.06 0.00 -0.52 -0.07 0.00 25 1 -0.15 -0.38 0.00 0.11 0.28 0.00 -0.14 -0.36 0.00 26 1 -0.01 -0.04 0.00 0.00 0.02 0.00 0.01 0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Molecular mass: 180.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 662.042256845.753027507.79527 X 1.00000 0.00020 0.00000 Y -0.00020 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13083 0.01265 0.01154 Rotational constants (GHZ): 2.72602 0.26363 0.24038 2 imaginary frequencies ignored. Zero-point vibrational energy 568397.7 (Joules/Mol) 135.85031 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.21 118.82 281.64 301.84 402.98 (Kelvin) 418.04 564.74 565.77 645.55 680.68 738.36 797.01 822.25 844.77 912.23 918.09 944.32 1049.41 1051.60 1102.39 1200.64 1212.41 1218.54 1266.18 1269.43 1288.40 1339.52 1341.64 1355.82 1357.96 1421.60 1476.06 1476.24 1542.16 1546.15 1621.73 1627.23 1744.14 1744.74 1773.90 1779.31 1794.41 1850.19 1924.46 1962.25 2004.57 2006.30 2108.22 2119.30 2177.21 2184.91 2241.21 2255.44 2378.22 2385.78 2414.03 2422.50 2470.39 4632.77 4640.16 4663.05 4663.10 4677.48 4677.95 4691.42 4691.84 4703.15 4703.61 4717.08 4717.39 Zero-point correction= 0.216491 (Hartree/Particle) Thermal correction to Energy= 0.226421 Thermal correction to Enthalpy= 0.227365 Thermal correction to Gibbs Free Energy= 0.180373 Sum of electronic and zero-point Energies= -538.247472 Sum of electronic and thermal Energies= -538.237543 Sum of electronic and thermal Enthalpies= -538.236599 Sum of electronic and thermal Free Energies= -538.283590 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 142.081 41.713 98.902 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.472 Rotational 0.889 2.981 31.898 Vibrational 140.304 35.752 25.532 Vibration 1 0.596 1.975 4.554 Vibration 2 0.600 1.961 3.828 Vibration 3 0.636 1.846 2.173 Vibration 4 0.642 1.826 2.046 Vibration 5 0.680 1.710 1.533 Vibration 6 0.687 1.691 1.471 Vibration 7 0.760 1.486 0.991 Vibration 8 0.760 1.485 0.988 Vibration 9 0.808 1.364 0.800 Vibration 10 0.830 1.310 0.729 Vibration 11 0.868 1.221 0.626 Vibration 12 0.909 1.131 0.536 Vibration 13 0.928 1.093 0.501 Vibration 14 0.944 1.059 0.472 Q Log10(Q) Ln(Q) Total Bot 0.108204D-82 -82.965756 -191.035713 Total V=0 0.410294D+17 16.613095 38.253064 Vib (Bot) 0.545487D-97 -97.263216 -223.956831 Vib (Bot) 1 0.361521D+01 0.558133 1.285149 Vib (Bot) 2 0.249267D+01 0.396665 0.913355 Vib (Bot) 3 0.102027D+01 0.008716 0.020070 Vib (Bot) 4 0.946817D+00 -0.023734 -0.054650 Vib (Bot) 5 0.686417D+00 -0.163412 -0.376269 Vib (Bot) 6 0.657972D+00 -0.181793 -0.418593 Vib (Bot) 7 0.456563D+00 -0.340499 -0.784028 Vib (Bot) 8 0.455492D+00 -0.341519 -0.786376 Vib (Bot) 9 0.382614D+00 -0.417239 -0.960728 Vib (Bot) 10 0.355602D+00 -0.449036 -1.033943 Vib (Bot) 11 0.316492D+00 -0.499637 -1.150456 Vib (Bot) 12 0.282224D+00 -0.549406 -1.265055 Vib (Bot) 13 0.268909D+00 -0.570395 -1.313382 Vib (Bot) 14 0.257673D+00 -0.588931 -1.356063 Vib (V=0) 0.206840D+03 2.315635 5.331947 Vib (V=0) 1 0.414962D+01 0.618008 1.423017 Vib (V=0) 2 0.304233D+01 0.483206 1.112622 Vib (V=0) 3 0.163620D+01 0.213837 0.492378 Vib (V=0) 4 0.157073D+01 0.196101 0.451540 Vib (V=0) 5 0.134922D+01 0.130082 0.299524 Vib (V=0) 6 0.132639D+01 0.122673 0.282464 Vib (V=0) 7 0.117709D+01 0.070809 0.163045 Vib (V=0) 8 0.117637D+01 0.070543 0.162431 Vib (V=0) 9 0.112960D+01 0.052924 0.121862 Vib (V=0) 10 0.111356D+01 0.046713 0.107560 Vib (V=0) 11 0.109175D+01 0.038123 0.087781 Vib (V=0) 12 0.107415D+01 0.031066 0.071531 Vib (V=0) 13 0.106773D+01 0.028460 0.065531 Vib (V=0) 14 0.106249D+01 0.026325 0.060616 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.949956D+08 7.977704 18.369342 Rotational 0.208812D+07 6.319756 14.551776 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084773 -0.000000005 0.000005029 2 6 -0.000064394 0.000000007 -0.000000713 3 6 -0.000007858 0.000000004 0.000037923 4 6 0.000045236 0.000000001 -0.000114980 5 6 -0.000035068 -0.000000016 0.000062562 6 6 0.000063730 0.000000004 -0.000004892 7 6 0.000102444 0.000000023 -0.000028589 8 6 0.000005757 -0.000000054 -0.000066625 9 1 -0.000019565 0.000000001 0.000014235 10 1 -0.000014482 -0.000000002 0.000003979 11 1 0.000009054 -0.000000002 0.000033413 12 1 0.000025335 -0.000000014 0.000030712 13 1 0.000049084 0.000000002 -0.000015717 14 1 0.000011170 0.000000042 -0.000069916 15 6 -0.000110097 0.000000032 0.000007104 16 6 -0.000027130 0.000000006 0.000103082 17 6 -0.000094642 -0.000000014 0.000064789 18 6 0.000132628 0.000000004 0.000089294 19 6 0.000082563 0.000000005 -0.000070180 20 6 -0.000044471 0.000000043 -0.000024474 21 1 -0.000060432 -0.000000071 -0.000049905 22 1 -0.000031895 -0.000000001 0.000013981 23 1 0.000019046 -0.000000001 -0.000005426 24 1 0.000010034 -0.000000006 -0.000017132 25 1 -0.000015887 -0.000000012 -0.000031648 26 1 0.000054612 0.000000023 0.000034095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132628 RMS 0.000044508 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000161131 RMS 0.000036957 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00327 -0.00241 0.01110 0.01160 0.01500 Eigenvalues --- 0.01503 0.01638 0.01649 0.01717 0.01954 Eigenvalues --- 0.02101 0.02124 0.02161 0.02239 0.02258 Eigenvalues --- 0.02340 0.02372 0.02421 0.02422 0.02485 Eigenvalues --- 0.02581 0.02617 0.02699 0.11238 0.11325 Eigenvalues --- 0.11347 0.11750 0.12133 0.12155 0.12368 Eigenvalues --- 0.12706 0.12714 0.13197 0.13284 0.14157 Eigenvalues --- 0.16938 0.18069 0.19459 0.19481 0.19667 Eigenvalues --- 0.19682 0.20128 0.20566 0.24259 0.25455 Eigenvalues --- 0.33753 0.33947 0.35313 0.36110 0.36964 Eigenvalues --- 0.37084 0.37201 0.37242 0.37489 0.37499 Eigenvalues --- 0.37576 0.37579 0.37766 0.37771 0.38356 Eigenvalues --- 0.38860 0.42939 0.42949 0.43926 0.44566 Eigenvalues --- 0.48346 0.48366 0.48640 0.48706 0.52459 Eigenvalues --- 0.52491 0.59303 Eigenvalue 1 is -3.27D-03 should be greater than 0.000000 Eigenvector: D25 D33 D27 D34 D26 1 -0.37847 -0.37189 -0.36950 -0.36322 -0.31659 D35 D28 D36 D32 D31 1 -0.31046 -0.30762 -0.30179 -0.14457 -0.08086 Eigenvalue 2 is -2.41D-03 should be greater than 0.000000 Eigenvector: D33 D25 D34 D27 D35 1 -0.37512 0.36843 -0.35937 0.35281 -0.34347 D26 D36 D28 D40 D19 1 0.33779 -0.32772 0.32217 -0.06123 0.06012 Angle between quadratic step and forces= 30.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024035 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63049 0.00003 0.00000 0.00008 0.00008 2.63056 R2 2.62730 0.00012 0.00000 0.00023 0.00023 2.62752 R3 2.04464 0.00001 0.00000 0.00002 0.00002 2.04466 R4 2.63535 0.00007 0.00000 0.00015 0.00015 2.63550 R5 2.04409 0.00001 0.00000 0.00004 0.00004 2.04412 R6 2.62446 0.00008 0.00000 0.00016 0.00016 2.62462 R7 2.04482 0.00003 0.00000 0.00009 0.00009 2.04490 R8 2.65446 -0.00004 0.00000 -0.00012 -0.00012 2.65434 R9 2.04425 0.00004 0.00000 0.00010 0.00010 2.04435 R10 2.65183 -0.00001 0.00000 -0.00003 -0.00003 2.65180 R11 2.76184 0.00006 0.00000 0.00017 0.00017 2.76201 R12 2.04751 0.00002 0.00000 0.00005 0.00005 2.04756 R13 2.54746 -0.00006 0.00000 -0.00009 -0.00009 2.54737 R14 2.05048 0.00007 0.00000 0.00016 0.00016 2.05063 R15 2.76235 -0.00016 0.00000 -0.00034 -0.00034 2.76201 R16 2.05053 0.00004 0.00000 0.00010 0.00010 2.05063 R17 2.65445 -0.00005 0.00000 -0.00012 -0.00012 2.65434 R18 2.65174 0.00003 0.00000 0.00006 0.00006 2.65180 R19 2.62456 0.00004 0.00000 0.00007 0.00007 2.62462 R20 2.04416 0.00008 0.00000 0.00019 0.00019 2.04435 R21 2.62723 0.00015 0.00000 0.00030 0.00030 2.62752 R22 2.04752 0.00001 0.00000 0.00004 0.00004 2.04756 R23 2.63027 0.00014 0.00000 0.00029 0.00029 2.63056 R24 2.04464 0.00001 0.00000 0.00002 0.00002 2.04466 R25 2.63529 0.00011 0.00000 0.00021 0.00021 2.63550 R26 2.04408 0.00002 0.00000 0.00004 0.00004 2.04412 R27 2.04482 0.00003 0.00000 0.00009 0.00009 2.04490 A1 2.09478 -0.00002 0.00000 -0.00008 -0.00008 2.09470 A2 2.09740 -0.00001 0.00000 -0.00012 -0.00012 2.09727 A3 2.09101 0.00003 0.00000 0.00020 0.00020 2.09122 A4 2.08484 -0.00002 0.00000 -0.00003 -0.00003 2.08481 A5 2.10012 0.00001 0.00000 -0.00001 -0.00001 2.10011 A6 2.09822 0.00001 0.00000 0.00004 0.00004 2.09826 A7 2.10342 0.00000 0.00000 0.00001 0.00001 2.10343 A8 2.09292 0.00001 0.00000 0.00008 0.00008 2.09300 A9 2.08685 -0.00001 0.00000 -0.00009 -0.00009 2.08676 A10 2.10779 0.00001 0.00000 0.00000 0.00000 2.10779 A11 2.07921 -0.00002 0.00000 -0.00015 -0.00015 2.07906 A12 2.09619 0.00001 0.00000 0.00015 0.00015 2.09633 A13 2.05870 0.00001 0.00000 0.00003 0.00003 2.05873 A14 2.15640 0.00000 0.00000 -0.00001 -0.00001 2.15639 A15 2.06808 0.00000 0.00000 -0.00001 -0.00001 2.06807 A16 2.11685 0.00002 0.00000 0.00007 0.00007 2.11692 A17 2.08945 0.00004 0.00000 0.00033 0.00033 2.08978 A18 2.07688 -0.00006 0.00000 -0.00039 -0.00039 2.07649 A19 2.21004 -0.00003 0.00000 -0.00017 -0.00017 2.20987 A20 1.99994 0.00004 0.00000 0.00021 0.00021 2.00015 A21 2.07320 0.00000 0.00000 -0.00004 -0.00004 2.07316 A22 2.21013 -0.00007 0.00000 -0.00025 -0.00025 2.20987 A23 2.07271 0.00009 0.00000 0.00046 0.00046 2.07316 A24 2.00035 -0.00002 0.00000 -0.00020 -0.00020 2.00015 A25 2.15644 -0.00005 0.00000 -0.00005 -0.00005 2.15639 A26 2.06814 -0.00001 0.00000 -0.00007 -0.00007 2.06807 A27 2.05860 0.00006 0.00000 0.00012 0.00012 2.05873 A28 2.10785 0.00000 0.00000 -0.00006 -0.00006 2.10779 A29 2.09615 0.00001 0.00000 0.00019 0.00019 2.09633 A30 2.07918 -0.00001 0.00000 -0.00012 -0.00012 2.07906 A31 2.11686 0.00000 0.00000 0.00006 0.00006 2.11692 A32 2.07676 -0.00003 0.00000 -0.00027 -0.00027 2.07649 A33 2.08957 0.00003 0.00000 0.00021 0.00021 2.08978 A34 2.09489 -0.00005 0.00000 -0.00019 -0.00019 2.09470 A35 2.09100 0.00004 0.00000 0.00022 0.00022 2.09122 A36 2.09730 0.00001 0.00000 -0.00002 -0.00002 2.09727 A37 2.08482 -0.00002 0.00000 -0.00001 -0.00001 2.08481 A38 2.10003 0.00002 0.00000 0.00009 0.00009 2.10011 A39 2.09834 0.00000 0.00000 -0.00008 -0.00008 2.09826 A40 2.10334 0.00002 0.00000 0.00009 0.00009 2.10343 A41 2.08690 -0.00003 0.00000 -0.00013 -0.00013 2.08676 A42 2.09295 0.00001 0.00000 0.00005 0.00005 2.09300 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D28 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D33 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D34 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D35 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14156 D36 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D41 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D59 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001145 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-2.370210D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.392 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3903 -DE/DX = 0.0001 ! ! R3 R(1,9) 1.082 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3946 -DE/DX = 0.0001 ! ! R5 R(2,10) 1.0817 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3888 -DE/DX = 0.0001 ! ! R7 R(3,11) 1.0821 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4047 -DE/DX = 0.0 ! ! R9 R(4,12) 1.0818 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4033 -DE/DX = 0.0 ! ! R11 R(5,7) 1.4615 -DE/DX = 0.0001 ! ! R12 R(6,13) 1.0835 -DE/DX = 0.0 ! ! R13 R(7,8) 1.3481 -DE/DX = -0.0001 ! ! R14 R(7,14) 1.0851 -DE/DX = 0.0001 ! ! R15 R(8,15) 1.4618 -DE/DX = -0.0002 ! ! R16 R(8,26) 1.0851 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4047 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4032 -DE/DX = 0.0 ! ! R19 R(16,20) 1.3889 -DE/DX = 0.0 ! ! R20 R(16,21) 1.0817 -DE/DX = 0.0001 ! ! R21 R(17,18) 1.3903 -DE/DX = 0.0002 ! ! R22 R(17,22) 1.0835 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3919 -DE/DX = 0.0001 ! ! R24 R(18,23) 1.082 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3945 -DE/DX = 0.0001 ! ! R26 R(19,24) 1.0817 -DE/DX = 0.0 ! ! R27 R(20,25) 1.0821 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0218 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.1719 -DE/DX = 0.0 ! ! A3 A(6,1,9) 119.8063 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4525 -DE/DX = 0.0 ! ! A5 A(1,2,10) 120.3282 -DE/DX = 0.0 ! ! A6 A(3,2,10) 120.2193 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.5169 -DE/DX = 0.0 ! ! A8 A(2,3,11) 119.9154 -DE/DX = 0.0 ! ! A9 A(4,3,11) 119.5677 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7672 -DE/DX = 0.0 ! ! A11 A(3,4,12) 119.1302 -DE/DX = 0.0 ! ! A12 A(5,4,12) 120.1026 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.9548 -DE/DX = 0.0 ! ! A14 A(4,5,7) 123.5528 -DE/DX = 0.0 ! ! A15 A(6,5,7) 118.4924 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.2868 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.7169 -DE/DX = 0.0 ! ! A18 A(5,6,13) 118.9963 -DE/DX = -0.0001 ! ! A19 A(5,7,8) 126.6262 -DE/DX = 0.0 ! ! A20 A(5,7,14) 114.5881 -DE/DX = 0.0 ! ! A21 A(8,7,14) 118.7857 -DE/DX = 0.0 ! ! A22 A(7,8,15) 126.6308 -DE/DX = -0.0001 ! ! A23 A(7,8,26) 118.7574 -DE/DX = 0.0001 ! ! A24 A(15,8,26) 114.6118 -DE/DX = 0.0 ! ! A25 A(8,15,16) 123.5549 -DE/DX = 0.0 ! ! A26 A(8,15,17) 118.4958 -DE/DX = 0.0 ! ! A27 A(16,15,17) 117.9493 -DE/DX = 0.0001 ! ! A28 A(15,16,20) 120.7712 -DE/DX = 0.0 ! ! A29 A(15,16,21) 120.1005 -DE/DX = 0.0 ! ! A30 A(20,16,21) 119.1283 -DE/DX = 0.0 ! ! A31 A(15,17,18) 121.2873 -DE/DX = 0.0 ! ! A32 A(15,17,22) 118.9894 -DE/DX = 0.0 ! ! A33 A(18,17,22) 119.7233 -DE/DX = 0.0 ! ! A34 A(17,18,19) 120.0284 -DE/DX = -0.0001 ! ! A35 A(17,18,23) 119.8053 -DE/DX = 0.0 ! ! A36 A(19,18,23) 120.1662 -DE/DX = 0.0 ! ! A37 A(18,19,20) 119.4512 -DE/DX = 0.0 ! ! A38 A(18,19,24) 120.3226 -DE/DX = 0.0 ! ! A39 A(20,19,24) 120.2262 -DE/DX = 0.0 ! ! A40 A(16,20,19) 120.5127 -DE/DX = 0.0 ! ! A41 A(16,20,25) 119.5703 -DE/DX = 0.0 ! ! A42 A(19,20,25) 119.917 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) -180.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(9,1,2,10) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -180.0 -DE/DX = 0.0 ! ! D7 D(9,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(9,1,6,13) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) -180.0 -DE/DX = 0.0 ! ! D11 D(10,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(10,2,3,11) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) -180.0 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(11,3,4,12) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) 180.0 -DE/DX = 0.0 ! ! D19 D(12,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(12,4,5,7) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,13) -180.0 -DE/DX = 0.0 ! ! D23 D(7,5,6,1) -180.0 -DE/DX = 0.0 ! ! D24 D(7,5,6,13) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,7,8) -0.0003 -DE/DX = 0.0 ! ! D26 D(4,5,7,14) 179.9998 -DE/DX = 0.0 ! ! D27 D(6,5,7,8) 179.9997 -DE/DX = 0.0 ! ! D28 D(6,5,7,14) -0.0002 -DE/DX = 0.0 ! ! D29 D(5,7,8,15) 180.0 -DE/DX = 0.0 ! ! D30 D(5,7,8,26) -0.0001 -DE/DX = 0.0 ! ! D31 D(14,7,8,15) -0.0001 -DE/DX = 0.0 ! ! D32 D(14,7,8,26) 179.9998 -DE/DX = 0.0 ! ! D33 D(7,8,15,16) -0.0012 -DE/DX = 0.0 ! ! D34 D(7,8,15,17) 179.9988 -DE/DX = 0.0 ! ! D35 D(26,8,15,16) 179.9989 -DE/DX = 0.0 ! ! D36 D(26,8,15,17) -0.0011 -DE/DX = 0.0 ! ! D37 D(8,15,16,20) 180.0 -DE/DX = 0.0 ! ! D38 D(8,15,16,21) -0.0001 -DE/DX = 0.0 ! ! D39 D(17,15,16,20) -0.0001 -DE/DX = 0.0 ! ! D40 D(17,15,16,21) 179.9999 -DE/DX = 0.0 ! ! D41 D(8,15,17,18) -180.0 -DE/DX = 0.0 ! ! D42 D(8,15,17,22) 0.0 -DE/DX = 0.0 ! ! D43 D(16,15,17,18) 0.0 -DE/DX = 0.0 ! ! D44 D(16,15,17,22) -180.0 -DE/DX = 0.0 ! ! D45 D(15,16,20,19) 0.0 -DE/DX = 0.0 ! ! D46 D(15,16,20,25) 180.0 -DE/DX = 0.0 ! ! D47 D(21,16,20,19) -179.9999 -DE/DX = 0.0 ! ! D48 D(21,16,20,25) 0.0001 -DE/DX = 0.0 ! ! D49 D(15,17,18,19) 0.0 -DE/DX = 0.0 ! ! D50 D(15,17,18,23) 180.0 -DE/DX = 0.0 ! ! D51 D(22,17,18,19) -180.0 -DE/DX = 0.0 ! ! D52 D(22,17,18,23) 0.0 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) 0.0 -DE/DX = 0.0 ! ! D54 D(17,18,19,24) -180.0 -DE/DX = 0.0 ! ! D55 D(23,18,19,20) 180.0 -DE/DX = 0.0 ! ! D56 D(23,18,19,24) 0.0 -DE/DX = 0.0 ! ! D57 D(18,19,20,16) 0.0 -DE/DX = 0.0 ! ! D58 D(18,19,20,25) -180.0 -DE/DX = 0.0 ! ! D59 D(24,19,20,16) 180.0 -DE/DX = 0.0 ! ! 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-0.00000003,-0.00000710,0.00002713,0.,-0.00010308,0.00009464,0.0000000 1,-0.00006479,-0.00013263,0.,-0.00008929,-0.00008256,0.,0.00007018,0.0 0004447,-0.00000004,0.00002447,0.00006043,0.00000007,0.00004990,0.0000 3189,0.,-0.00001398,-0.00001905,0.,0.00000543,-0.00001003,0.,0.0000171 3,0.00001589,0.00000001,0.00003165,-0.00005461,-0.00000002,-0.00003409 \\\@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 5 days 19 hours 57 minutes 41.3 seconds. File lengths (MBytes): RWF= 29304 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Tue Sep 27 15:32:21 2016. Initial command: /cm/shared/apps/Gaussian/g09/l1.exe "/home-3/lmonter3@jhu.edu/scratch/8911784/Gau-108218.inp" -scrdir="/home-3/lmonter3@jhu.edu/scratch/8911784/" Entering Link 1 = /cm/shared/apps/Gaussian/g09/l1.exe PID= 41376. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Sep-2016 ****************************************** %nproc=48 Will use up to 48 processors via shared memory. %chk=006-t-stilbene-S0-MP2 -------------------------------------------------------- #PBE1PBE TD(NStates=30) 4-31G** geom=allcheck guess=read -------------------------------------------------------- 1/29=7,38=1/1; 2/12=2,40=1/2; 3/5=1,7=101,11=9,14=-4,16=1,25=1,30=1,74=-13,116=-2/1,2,8,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=1,10=2,108=30/1; 9/41=30,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Tue Sep 27 15:32:22 2016, MaxMem= 0 cpu: 3.3 (Enter /cm/shared/apps/Gaussian/g09/l101.exe) Structure from the checkpoint file: "006-t-stilbene-S0-MP2.chk" ------------------- Name: t-Stilbene S0 ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0377252473,0.0000126014,0.0775560137 C,0,-0.0672046688,-0.0000004883,1.4692384559 C,0,1.1323418045,-0.0000122269,2.1805132179 C,0,2.3491608057,-0.0000109442,1.5110869274 C,0,2.3969598303,0.0000024223,0.1072205466 C,0,1.1805113832,0.0000139484,-0.5924059811 C,0,3.6417252863,0.0000049606,-0.6586464503 C,0,4.8936325936,0.0000006351,-0.1586531709 H,0,-0.9613906712,0.0000216757,-0.4859288386 H,0,-1.012215988,-0.0000016448,1.9955434634 H,0,1.1181666079,-0.0000226424,3.2624914906 H,0,3.2660284146,-0.0000207929,2.0851826147 H,0,1.1976916782,0.0000241753,-1.6757679509 H,0,3.5092137021,0.0000119673,-1.7355909258 C,0,6.1386899551,0.00000297,-0.9245614078 C,0,6.1866545628,-0.0000142971,-2.3284191497 C,0,7.3550786615,0.0000229355,-0.2249339272 C,0,8.5733020922,0.000026656,-0.8948413035 C,0,8.6029808666,0.000010095,-2.2864058365 C,0,7.4035508996,-0.0000104407,-2.9978104813 H,0,5.2698754008,-0.0000317142,-2.9025632875 H,0,7.3377441222,0.0000359682,0.8584292523 H,0,9.4969399022,0.0000424191,-0.3313151876 H,0,9.5481175408,0.000012735,-2.8124790427 H,0,7.417826996,-0.0000239723,-4.079787579 H,0,5.025616166,-0.0000034783,0.9183859366 Recover connectivity data from disk. NAtoms= 26 NQM= 26 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 12 12 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 0 0 1 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 1 1 12 12 12 12 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 1 1 0 0 0 0 0 0 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 21 22 23 24 25 26 IAtWgt= 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Sep 27 15:32:22 2016, MaxMem= 33554432 cpu: 9.2 (Enter /cm/shared/apps/Gaussian/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037725 0.000013 0.077556 2 6 0 -0.067205 0.000000 1.469238 3 6 0 1.132342 -0.000012 2.180513 4 6 0 2.349161 -0.000011 1.511087 5 6 0 2.396960 0.000002 0.107221 6 6 0 1.180511 0.000014 -0.592406 7 6 0 3.641725 0.000005 -0.658646 8 6 0 4.893633 0.000001 -0.158653 9 1 0 -0.961391 0.000022 -0.485929 10 1 0 -1.012216 -0.000002 1.995543 11 1 0 1.118167 -0.000023 3.262491 12 1 0 3.266028 -0.000021 2.085183 13 1 0 1.197692 0.000024 -1.675768 14 1 0 3.509214 0.000012 -1.735591 15 6 0 6.138690 0.000003 -0.924561 16 6 0 6.186655 -0.000014 -2.328419 17 6 0 7.355079 0.000023 -0.224934 18 6 0 8.573302 0.000027 -0.894841 19 6 0 8.602981 0.000010 -2.286406 20 6 0 7.403551 -0.000010 -2.997810 21 1 0 5.269875 -0.000032 -2.902563 22 1 0 7.337744 0.000036 0.858429 23 1 0 9.496940 0.000042 -0.331315 24 1 0 9.548118 0.000013 -2.812479 25 1 0 7.417827 -0.000024 -4.079788 26 1 0 5.025616 -0.000003 0.918386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391995 0.000000 3 C 2.406551 1.394569 0.000000 4 C 2.784284 2.416728 1.388805 0.000000 5 C 2.434866 2.815528 2.428539 1.404680 0.000000 6 C 1.390306 2.409808 2.773338 2.406330 1.403290 7 C 3.752379 4.275986 3.789173 2.525562 1.461504 8 C 4.937012 5.221105 4.429335 3.043414 2.510789 9 H 1.081976 2.149941 3.390225 3.866241 3.410329 10 H 2.151350 1.081685 2.152520 3.396108 3.897210 11 H 3.388200 2.149619 1.082071 2.140739 3.404563 12 H 3.865922 3.389665 2.135815 1.081773 2.160466 13 H 2.144854 3.389842 3.856835 3.388499 2.148789 14 H 3.983501 4.802260 4.580982 3.447701 2.152455 15 C 6.257183 6.651572 5.891096 4.504766 3.881381 16 C 6.673202 7.316622 6.773223 5.428459 4.504900 17 C 7.398990 7.613180 6.671479 5.298394 4.969232 18 C 8.665757 8.958082 8.051441 6.672962 6.257102 19 C 8.958243 9.448650 8.704241 7.316503 6.651627 20 C 8.051737 8.704408 8.132841 6.773257 5.891279 21 H 6.087014 6.899063 6.554148 5.292531 4.160822 22 H 7.416691 7.430098 6.344677 5.031096 4.997566 23 H 9.543428 9.732156 8.733601 7.381409 7.113510 24 H 10.012027 10.525565 9.785461 8.397512 7.724228 25 H 8.536320 9.317585 8.871228 7.546473 6.537595 26 H 5.132682 5.122525 4.092744 2.741297 2.750968 6 7 8 9 10 6 C 0.000000 7 C 2.462105 0.000000 8 C 3.738370 1.348060 0.000000 9 H 2.144547 4.606355 5.864163 0.000000 10 H 3.391981 5.357601 6.286462 2.481993 0.000000 11 H 3.855402 4.663011 5.094936 4.286632 2.478646 12 H 3.393945 2.769431 2.771984 4.947897 4.279183 13 H 1.083498 2.647232 3.995199 2.465229 4.285116 14 H 2.594172 1.085066 2.098416 4.641978 5.862140 15 C 4.969292 2.511084 1.461774 7.113617 7.724148 16 C 5.298605 3.043814 2.525825 7.381688 8.397642 17 C 6.185492 3.738596 2.462338 8.320564 8.656913 18 C 7.398974 4.937230 3.752591 9.543457 10.011817 19 C 7.613323 5.221461 4.276283 9.732365 10.525545 20 C 6.671746 4.429788 3.789526 8.733945 9.785638 21 H 4.696778 2.772370 2.769585 6.683472 7.965935 22 H 6.325855 3.995256 2.647289 8.407314 8.427032 23 H 8.320526 5.864357 4.606544 10.459473 10.763672 24 H 8.657110 6.286849 5.357893 10.763949 11.603350 25 H 7.146043 5.095405 4.663352 9.117407 10.391115 26 H 4.131262 2.098138 1.085096 6.149500 6.133163 11 12 13 14 15 11 H 0.000000 12 H 2.449360 0.000000 13 H 4.938900 4.292175 0.000000 14 H 5.540572 3.828505 2.312296 0.000000 15 C 6.537359 4.160618 4.997777 2.751711 0.000000 16 C 7.546380 5.292442 5.031471 2.742286 1.404677 17 C 7.145713 4.696485 6.326005 4.131920 1.403239 18 C 8.535951 6.086682 7.416837 5.133405 2.434794 19 C 9.317334 6.898829 7.430423 5.123462 2.815555 20 C 8.871158 6.554076 6.345115 4.093783 2.428628 21 H 7.432670 5.375222 4.252965 2.112286 2.160400 22 H 6.668033 4.252504 6.642469 4.624563 2.148671 23 H 9.116978 6.683092 8.407442 6.150191 3.410247 24 H 10.390830 7.965660 8.427439 6.134170 3.897234 25 H 9.674440 7.432650 6.668538 4.557688 3.404650 26 H 4.556643 2.111294 4.624137 3.056644 2.152995 16 17 18 19 20 16 C 0.000000 17 C 2.406214 0.000000 18 C 2.784103 1.390268 0.000000 19 C 2.416692 2.409756 1.391881 0.000000 20 C 1.388856 2.773300 2.406408 1.394535 0.000000 21 H 1.081723 3.393784 3.865692 3.389578 2.135800 22 H 3.388364 1.083502 2.144892 3.389810 3.856801 23 H 3.866059 2.144501 1.081974 2.149777 3.390055 24 H 3.396137 3.391874 2.151186 1.081682 2.152560 25 H 2.140812 3.855364 3.388068 2.149606 1.082071 26 H 3.448152 2.594913 3.984202 4.802940 4.581612 21 22 23 24 25 21 H 0.000000 22 H 4.291986 0.000000 23 H 4.947665 2.465283 0.000000 24 H 4.279190 4.285011 2.481692 0.000000 25 H 2.449399 4.938866 4.286462 2.478751 0.000000 26 H 3.828749 2.312905 4.642681 5.862796 5.541156 26 26 H 0.000000 Stoichiometry C14H12 Framework group C1[X(C14H12)] Deg. of freedom 72 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.18D-15 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.194809 1.085248 0.000015 2 6 0 -4.719891 -0.203914 0.000000 3 6 0 -3.853921 -1.297037 -0.000015 4 6 0 -2.478194 -1.106890 -0.000014 5 6 0 -1.931647 0.187101 0.000001 6 6 0 -2.817567 1.275388 0.000015 7 6 0 -0.495341 0.457323 0.000003 8 6 0 0.495066 -0.457204 -0.000004 9 1 0 -4.855970 1.941717 0.000026 10 1 0 -5.790607 -0.357575 0.000000 11 1 0 -4.253986 -2.302435 -0.000026 12 1 0 -1.827175 -1.970838 -0.000026 13 1 0 -2.414201 2.281005 0.000027 14 1 0 -0.234068 1.510463 0.000011 15 6 0 1.931659 -0.187047 -0.000003 16 6 0 2.478358 1.106876 -0.000018 17 6 0 2.817523 -1.275315 0.000014 18 6 0 4.194733 -1.085221 0.000017 19 6 0 4.719959 0.203760 0.000003 20 6 0 3.854144 1.296963 -0.000015 21 1 0 1.827439 1.970838 -0.000033 22 1 0 2.414012 -2.280877 0.000026 23 1 0 4.855853 -1.941718 0.000031 24 1 0 5.790709 0.357159 0.000004 25 1 0 4.254303 2.302324 -0.000027 26 1 0 0.233266 -1.510244 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7260212 0.2636293 0.2403823 Leave Link 202 at Tue Sep 27 15:32:22 2016, MaxMem= 33554432 cpu: 1.9 (Enter /cm/shared/apps/Gaussian/g09/l301.exe) Standard basis: 4-31G** (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 270 symmetry adapted cartesian basis functions of A symmetry. There are 270 symmetry adapted basis functions of A symmetry. 270 basis functions, 448 primitive gaussians, 270 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 732.9531147591 Hartrees. IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Tue Sep 27 15:32:22 2016, MaxMem= 33554432 cpu: 5.3 (Enter /cm/shared/apps/Gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 35 ShMem 1 Linda. NBasis= 270 RedAO= T EigKep= 7.10D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 266 267 267 MxSgAt= 26 MxSgA2= 26. Leave Link 302 at Tue Sep 27 15:32:23 2016, MaxMem= 33554432 cpu: 41.8 (Enter /cm/shared/apps/Gaussian/g09/l308.exe) Leave Link 308 at Tue Sep 27 15:32:23 2016, MaxMem= 33554432 cpu: 3.1 (Enter /cm/shared/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Sep 27 15:32:24 2016, MaxMem= 33554432 cpu: 6.7 (Enter /cm/shared/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "006-t-stilbene-S0-MP2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Sep 27 15:32:25 2016, MaxMem= 33554432 cpu: 39.9 (Enter /cm/shared/apps/Gaussian/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 252244 IEndB= 252244 NGot= 33554432 MDV= 33391999 LenX= 33391999 LenY= 33318658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. CoulSu: requested number of processors reduced to: 35 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 26 ShMem 1 Linda. E= -539.488690445123 DIIS: error= 2.25D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -539.488690445123 IErMin= 1 ErrMin= 2.25D-02 ErrMax= 2.25D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-02 BMatP= 9.42D-02 IDIUse=3 WtCom= 7.75D-01 WtEn= 2.25D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.169 Goal= None Shift= 0.000 GapD= 0.169 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.05D-03 MaxDP=4.94D-02 OVMax= 5.25D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.02D-03 CP: 1.00D+00 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 26 ShMem 1 Linda. E= -539.515177224199 Delta-E= -0.026486779075 Rises=F Damp=T DIIS: error= 1.19D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -539.515177224199 IErMin= 2 ErrMin= 1.19D-02 ErrMax= 1.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-02 BMatP= 9.42D-02 IDIUse=3 WtCom= 8.81D-01 WtEn= 1.19D-01 Coeff-Com: -0.924D+00 0.192D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.814D+00 0.181D+01 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.15D-03 MaxDP=2.67D-02 DE=-2.65D-02 OVMax= 1.61D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 4.18D-04 CP: 1.01D+00 2.04D+00 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 26 ShMem 1 Linda. E= -539.540991681939 Delta-E= -0.025814457740 Rises=F Damp=F DIIS: error= 2.95D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -539.540991681939 IErMin= 3 ErrMin= 2.95D-03 ErrMax= 2.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-03 BMatP= 2.41D-02 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.95D-02 Coeff-Com: -0.423D+00 0.829D+00 0.594D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.410D+00 0.804D+00 0.606D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.86D-04 MaxDP=3.41D-03 DE=-2.58D-02 OVMax= 6.94D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.89D-05 CP: 1.01D+00 2.08D+00 5.89D-01 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 26 ShMem 1 Linda. E= -539.542758715821 Delta-E= -0.001767033882 Rises=F Damp=F DIIS: error= 3.51D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -539.542758715821 IErMin= 4 ErrMin= 3.51D-04 ErrMax= 3.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-05 BMatP= 1.65D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.51D-03 Coeff-Com: -0.134D+00 0.260D+00 0.225D+00 0.649D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.133D+00 0.259D+00 0.224D+00 0.650D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=2.96D-05 MaxDP=9.10D-04 DE=-1.77D-03 OVMax= 2.30D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.91D-05 CP: 1.01D+00 2.09D+00 6.22D-01 7.03D-01 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 26 ShMem 1 Linda. E= -539.542781106953 Delta-E= -0.000022391132 Rises=F Damp=F DIIS: error= 2.74D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -539.542781106953 IErMin= 5 ErrMin= 2.74D-04 ErrMax= 2.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-06 BMatP= 3.04D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.74D-03 Coeff-Com: -0.398D-01 0.768D-01 0.770D-01 0.369D+00 0.517D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.181D+00 0.819D+00 Coeff: -0.397D-01 0.766D-01 0.768D-01 0.369D+00 0.518D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=4.25D-04 DE=-2.24D-05 OVMax= 1.36D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 7.26D-06 CP: 1.01D+00 2.09D+00 6.20D-01 7.76D-01 5.11D-01 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 26 ShMem 1 Linda. E= -539.542788666555 Delta-E= -0.000007559603 Rises=F Damp=F DIIS: error= 9.21D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -539.542788666555 IErMin= 6 ErrMin= 9.21D-05 ErrMax= 9.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-07 BMatP= 7.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-02-0.235D-02 0.379D-02 0.930D-01 0.279D+00 0.625D+00 Coeff: 0.100D-02-0.235D-02 0.379D-02 0.930D-01 0.279D+00 0.625D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=4.64D-06 MaxDP=1.12D-04 DE=-7.56D-06 OVMax= 4.81D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.38D-06 CP: 1.01D+00 2.09D+00 6.22D-01 7.78D-01 6.62D-01 CP: 6.50D-01 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 26 ShMem 1 Linda. E= -539.542789521908 Delta-E= -0.000000855353 Rises=F Damp=F DIIS: error= 2.96D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -539.542789521908 IErMin= 7 ErrMin= 2.96D-05 ErrMax= 2.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-08 BMatP= 7.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.467D-02-0.924D-02-0.584D-02 0.131D-01 0.987D-01 0.346D+00 Coeff-Com: 0.552D+00 Coeff: 0.467D-02-0.924D-02-0.584D-02 0.131D-01 0.987D-01 0.346D+00 Coeff: 0.552D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=3.38D-05 DE=-8.55D-07 OVMax= 1.37D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.19D-07 CP: 1.01D+00 2.09D+00 6.22D-01 7.82D-01 6.53D-01 CP: 7.42D-01 6.31D-01 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 26 ShMem 1 Linda. E= -539.542789628586 Delta-E= -0.000000106677 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -539.542789628586 IErMin= 8 ErrMin= 2.04D-06 ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-10 BMatP= 9.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D-03-0.650D-03-0.561D-03-0.947D-03 0.331D-03 0.555D-02 Coeff-Com: 0.351D-01 0.961D+00 Coeff: 0.334D-03-0.650D-03-0.561D-03-0.947D-03 0.331D-03 0.555D-02 Coeff: 0.351D-01 0.961D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=4.55D-06 DE=-1.07D-07 OVMax= 2.39D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 1.01D+00 2.09D+00 6.22D-01 7.82D-01 6.55D-01 CP: 7.45D-01 6.65D-01 1.06D+00 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 26 ShMem 1 Linda. E= -539.542789628993 Delta-E= -0.000000000407 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -539.542789628993 IErMin= 9 ErrMin= 1.16D-06 ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-10 BMatP= 3.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-03 0.313D-03 0.121D-03-0.138D-02-0.673D-02-0.218D-01 Coeff-Com: -0.202D-01 0.542D+00 0.507D+00 Coeff: -0.155D-03 0.313D-03 0.121D-03-0.138D-02-0.673D-02-0.218D-01 Coeff: -0.202D-01 0.542D+00 0.507D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=5.78D-08 MaxDP=2.04D-06 DE=-4.07D-10 OVMax= 7.30D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.21D-08 CP: 1.01D+00 2.09D+00 6.22D-01 7.82D-01 6.56D-01 CP: 7.47D-01 6.62D-01 1.11D+00 6.15D-01 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 26 ShMem 1 Linda. E= -539.542789629287 Delta-E= -0.000000000294 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -539.542789629287 IErMin=10 ErrMin= 1.87D-07 ErrMax= 1.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-12 BMatP= 2.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.672D-04 0.134D-03 0.753D-04-0.325D-03-0.188D-02-0.670D-02 Coeff-Com: -0.917D-02 0.630D-01 0.141D+00 0.814D+00 Coeff: -0.672D-04 0.134D-03 0.753D-04-0.325D-03-0.188D-02-0.670D-02 Coeff: -0.917D-02 0.630D-01 0.141D+00 0.814D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=2.57D-07 DE=-2.94D-10 OVMax= 1.62D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.72D-09 CP: 1.01D+00 2.09D+00 6.22D-01 7.82D-01 6.56D-01 CP: 7.47D-01 6.63D-01 1.13D+00 6.67D-01 8.70D-01 CoulSu: requested number of processors reduced to: 36 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 26 ShMem 1 Linda. E= -539.542789629290 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 8.89D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -539.542789629290 IErMin=11 ErrMin= 8.89D-08 ErrMax= 8.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-13 BMatP= 4.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-04 0.625D-04 0.376D-04-0.124D-03-0.770D-03-0.285D-02 Coeff-Com: -0.427D-02 0.129D-01 0.573D-01 0.442D+00 0.495D+00 Coeff: -0.314D-04 0.625D-04 0.376D-04-0.124D-03-0.770D-03-0.285D-02 Coeff: -0.427D-02 0.129D-01 0.573D-01 0.442D+00 0.495D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=4.55D-09 MaxDP=1.51D-07 DE=-3.18D-12 OVMax= 4.64D-07 SCF Done: E(RPBE1PBE) = -539.542789629 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0145 KE= 5.318386010122D+02 PE=-2.712859336290D+03 EE= 9.085248308899D+02 Leave Link 502 at Tue Sep 27 15:32:36 2016, MaxMem= 33554432 cpu: 441.5 (Enter /cm/shared/apps/Gaussian/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 CalDSu: requested number of processors reduced to: 30 ShMem 1 Linda. Largest valence mixing into a core orbital is 7.63D-05 Largest core mixing into a valence orbital is 1.50D-05 Range of M.O.s used for correlation: 15 270 NBasis= 270 NAE= 48 NBE= 48 NFC= 14 NFV= 0 NROrb= 256 NOA= 34 NOB= 34 NVA= 222 NVB= 222 Leave Link 801 at Tue Sep 27 15:32:36 2016, MaxMem= 33554432 cpu: 20.1 (Enter /cm/shared/apps/Gaussian/g09/l914.exe) RHF ground state MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T Would need an additional 3771500000 words for in-memory AO integral storage. Making orbital integer symmetry assigments: Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 120 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 480 roots to seek: 120 dimension of matrix: 15096 Iteration 1 Dimension 120 NMult 0 NNew 120 Estimated number of processors is: 32 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 4 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 4 NMatS0= 2 NMatT0= 0 NMatD0= 4 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. New state 4 was old state 6 New state 6 was old state 4 New state 7 was old state 13 New state 8 was old state 14 New state 9 was old state 12 New state 11 was old state 17 New state 12 was old state 8 New state 13 was old state 9 New state 14 was old state 20 New state 15 was old state 21 New state 16 was old state 23 New state 17 was old state 11 New state 18 was old state 25 New state 19 was old state 18 New state 20 was old state 22 New state 21 was old state 24 New state 22 was old state 27 New state 23 was old state 26 New state 24 was old state 29 New state 25 was old state 34 New state 26 was old state 35 New state 27 was old state 36 New state 28 was old state 37 New state 29 was old state 33 New state 30 was old state 32 Excitation Energies [eV] at current iteration: Root 1 : 4.496304461001485 Root 2 : 4.815448865582318 Root 3 : 4.816964137424113 Root 4 : 5.412565874873952 Root 5 : 5.686384889340744 Root 6 : 5.692119219981319 Root 7 : 6.586124031114870 Root 8 : 6.652324165999126 Root 9 : 6.726116601006448 Root 10 : 6.727466021303070 Root 11 : 6.758717704622481 Root 12 : 6.799427995983987 Root 13 : 6.814561407044529 Root 14 : 6.992304067850619 Root 15 : 7.107811314812023 Root 16 : 7.458481204717262 Root 17 : 7.493563805410150 Root 18 : 7.523445871311846 Root 19 : 7.595353960415629 Root 20 : 7.640097343707070 Root 21 : 7.645115753971758 Root 22 : 7.830867136045326 Root 23 : 7.869191006417879 Root 24 : 7.887943523631995 Root 25 : 8.009217344204425 Root 26 : 8.015462982750897 Root 27 : 8.206308779079137 Root 28 : 8.212592184047560 Root 29 : 8.255305286921541 Root 30 : 8.287682004752060 Root 31 : 8.386619953155723 Root 32 : 8.463183683110058 Root 33 : 8.620951400638338 Root 34 : 8.625483709108066 Root 35 : 8.636059062928851 Root 36 : 8.725318556126307 Root 37 : 8.752601801915787 Root 38 : 8.806752421732952 Root 39 : 8.874654561034523 Root 40 : 8.961564362877462 Root 41 : 8.967282447259295 Root 42 : 9.014753185495502 Root 43 : 9.023523540748419 Root 44 : 9.030439071902302 Root 45 : 9.036929169141899 Root 46 : 9.146109723939226 Root 47 : 9.229090305643094 Root 48 : 9.261202239658756 Root 49 : 9.282697927059079 Root 50 : 9.317029849234215 Root 51 : 9.319338994122139 Root 52 : 9.353002483677122 Root 53 : 9.358079657635992 Root 54 : 9.363396632649726 Root 55 : 9.424688054273794 Root 56 : 9.427718094797559 Root 57 : 9.455651282111456 Root 58 : 9.471935127244322 Root 59 : 9.476408728688060 Root 60 : 9.485230922746265 Root 61 : 9.566989530428618 Root 62 : 9.573282912586921 Root 63 : 9.645105389342229 Root 64 : 9.670756562894766 Root 65 : 9.678757643148714 Root 66 : 9.788302209381730 Root 67 : 9.832817075902682 Root 68 : 10.047864975495670 Root 69 : 10.055418805087330 Root 70 : 10.058252186029920 Root 71 : 10.093850247610690 Root 72 : 10.095646750666590 Root 73 : 10.148414577855020 Root 74 : 10.164163908521760 Root 75 : 10.166883068865860 Root 76 : 10.226402070657500 Root 77 : 10.239220136457130 Root 78 : 10.299923659922150 Root 79 : 10.304687167812850 Root 80 : 10.321320692911910 Root 81 : 10.363277039521520 Root 82 : 10.373289563088880 Root 83 : 10.400802415092560 Root 84 : 10.468352073102990 Root 85 : 10.507916450421330 Root 86 : 10.559915791981190 Root 87 : 10.576495674869110 Root 88 : 10.612229265242680 Root 89 : 10.621278815370090 Root 90 : 10.636332327531130 Root 91 : 10.737919482429800 Root 92 : 10.752087704557910 Root 93 : 10.755542029501260 Root 94 : 10.761856582488740 Root 95 : 10.787217962683580 Root 96 : 10.800291419499830 Root 97 : 10.913437904822930 Root 98 : 10.942851763507430 Root 99 : 11.070615978826130 Root 100 : 11.075356078392910 Root 101 : 11.104640759396740 Root 102 : 11.116980492016850 Root 103 : 11.125937548200600 Root 104 : 11.134729976644350 Root 105 : 11.140606377419760 Root 106 : 11.207803768686620 Root 107 : 11.254014947733970 Root 108 : 11.264691115743870 Root 109 : 11.305158601477370 Root 110 : 11.324746856129590 Root 111 : 11.345754534509360 Root 112 : 11.400420861685770 Root 113 : 11.412394637625110 Root 114 : 11.419184212937440 Root 115 : 11.422641700284710 Root 116 : 11.432578406809200 Root 117 : 11.433180600167430 Root 118 : 11.934454306096910 Root 119 : 12.009246920483480 Root 120 : 12.444292440516590 Iteration 2 Dimension 180 NMult 120 NNew 60 Estimated number of processors is: 32 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. Root 1 not converged, maximum delta is 0.056775635637959 Root 2 not converged, maximum delta is 0.063852648966976 Root 3 not converged, maximum delta is 0.018565815805057 Root 4 not converged, maximum delta is 0.044918058076162 Root 5 not converged, maximum delta is 0.079541861161399 Root 6 not converged, maximum delta is 0.075671302395743 New state 7 was old state 10 Root 7 not converged, maximum delta is 0.264591930494551 Root 8 not converged, maximum delta is 0.389672623123942 New state 9 was old state 7 Root 9 not converged, maximum delta is 0.255732758351444 New state 10 was old state 9 Root 10 not converged, maximum delta is 0.357396892784437 Root 11 not converged, maximum delta is 0.033480663889452 Root 12 not converged, maximum delta is 0.099140739407468 Root 13 not converged, maximum delta is 0.082902442796028 New state 14 was old state 17 Root 14 not converged, maximum delta is 0.298918326237586 New state 15 was old state 14 Root 15 not converged, maximum delta is 0.019877291344834 New state 16 was old state 15 Root 16 not converged, maximum delta is 0.015868548178415 New state 17 was old state 31 Root 17 not converged, maximum delta is 0.281219630376689 New state 18 was old state 19 Root 18 not converged, maximum delta is 0.129572753436421 New state 19 was old state 16 Root 19 not converged, maximum delta is 0.016442756569844 New state 20 was old state 22 Root 20 not converged, maximum delta is 0.305589802448380 New state 21 was old state 18 Root 21 not converged, maximum delta is 0.012845550633546 New state 22 was old state 23 Root 22 not converged, maximum delta is 0.324061638381603 New state 23 was old state 20 Root 23 not converged, maximum delta is 0.014827534056330 New state 24 was old state 21 Root 24 not converged, maximum delta is 0.028453897884987 New state 25 was old state 24 Root 25 not converged, maximum delta is 0.034236801021872 New state 26 was old state 25 Root 26 not converged, maximum delta is 0.024566989063513 New state 27 was old state 26 Root 27 not converged, maximum delta is 0.016504597098595 New state 28 was old state 30 Root 28 not converged, maximum delta is 0.265402128548967 New state 29 was old state 27 Root 29 not converged, maximum delta is 0.019369744195762 New state 30 was old state 29 Root 30 not converged, maximum delta is 0.264675190201923 Excitation Energies [eV] at current iteration: Root 1 : 4.129860973924197 Change is -0.366443487077289 Root 2 : 4.771235813753671 Change is -0.044213051828647 Root 3 : 4.779862891681363 Change is -0.037101245742750 Root 4 : 5.380541336218759 Change is -0.032024538655193 Root 5 : 5.468996366916731 Change is -0.217388522424015 Root 6 : 5.480174811029689 Change is -0.211944408951631 Root 7 : 5.983481364230728 Change is -0.743984657072343 Root 8 : 6.600086135113920 Change is -0.052238030885205 Root 9 : 6.603451187879339 Change is 0.017327156764470 Root 10 : 6.631906241771615 Change is -0.094210359234834 Root 11 : 6.717011783223625 Change is -0.041705921398856 Root 12 : 6.792247455668054 Change is -0.007180540315933 Root 13 : 6.804219573959568 Change is -0.010341833084962 Root 14 : 6.810567360572609 Change is -0.682996444837541 Root 15 : 6.938939489841019 Change is -0.053364578009601 Root 16 : 7.075143330584013 Change is -0.032667984228010 Root 17 : 7.300444378983877 Change is -1.086175574171846 Root 18 : 7.351893051528865 Change is -0.243460908886764 Root 19 : 7.417085385094597 Change is -0.041395819622665 Root 20 : 7.462911327614421 Change is -0.367955808430905 Root 21 : 7.499618352659514 Change is -0.023827518652332 Root 22 : 7.550949100450127 Change is -0.318241905967753 Root 23 : 7.615071214926110 Change is -0.025026128780960 Root 24 : 7.617804297205199 Change is -0.027311456766559 Root 25 : 7.832966431180553 Change is -0.054977092451441 Root 26 : 7.955746163538424 Change is -0.053471180666001 Root 27 : 7.962270843852287 Change is -0.053192138898611 Root 28 : 8.127062491695449 Change is -0.160619513056612 Root 29 : 8.142581327664999 Change is -0.063727451414140 Root 30 : 8.149129524806456 Change is -0.106175762115084 Iteration 3 Dimension 240 NMult 180 NNew 60 Estimated number of processors is: 32 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. Root 1 not converged, maximum delta is 0.005129173194067 Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.004214954643450 Root 5 not converged, maximum delta is 0.003832621721364 Root 6 not converged, maximum delta is 0.003309394394116 Root 7 not converged, maximum delta is 0.006869173923965 Root 8 not converged, maximum delta is 0.028404136377865 Root 9 not converged, maximum delta is 0.010191053314983 Root 10 not converged, maximum delta is 0.032636814783100 Root 11 not converged, maximum delta is 0.001189513269688 Root 12 not converged, maximum delta is 0.150453366546968 New state 13 was old state 14 Root 13 not converged, maximum delta is 0.169828374306521 New state 14 was old state 13 Root 14 not converged, maximum delta is 0.018164464095492 Root 15 not converged, maximum delta is 0.001759686912498 Root 16 has converged. Root 17 not converged, maximum delta is 0.035997024510522 Root 18 not converged, maximum delta is 0.009744516451418 Root 19 not converged, maximum delta is 0.002560932375254 Root 20 not converged, maximum delta is 0.010734325882087 Root 21 has converged. Root 22 not converged, maximum delta is 0.009748684747024 Root 23 not converged, maximum delta is 0.001416780039578 Root 24 not converged, maximum delta is 0.002531080097781 Root 25 not converged, maximum delta is 0.004198094521039 Root 26 not converged, maximum delta is 0.005307424379980 Root 27 not converged, maximum delta is 0.002958467636252 Root 28 not converged, maximum delta is 0.478079038625760 No map to state 29 Root 30 not converged, maximum delta is 0.034283618084549 Excitation Energies [eV] at current iteration: Root 1 : 4.117128201215023 Change is -0.012732772709174 Root 2 : 4.770852779387591 Change is -0.000383034366080 Root 3 : 4.779533384415420 Change is -0.000329507265943 Root 4 : 5.378863846067770 Change is -0.001677490150989 Root 5 : 5.462764214951784 Change is -0.006232151964946 Root 6 : 5.474846777927156 Change is -0.005328033102533 Root 7 : 5.965405560846158 Change is -0.018075803384570 Root 8 : 6.595700739803092 Change is -0.004385395310828 Root 9 : 6.602791873389648 Change is -0.000659314489691 Root 10 : 6.629867909318365 Change is -0.002038332453249 Root 11 : 6.716397765481518 Change is -0.000614017742107 Root 12 : 6.790440241062834 Change is -0.001807214605221 Root 13 : 6.800883837491352 Change is -0.009683523081257 Root 14 : 6.804018556672437 Change is -0.000201017287130 Root 15 : 6.937725760299227 Change is -0.001213729541792 Root 16 : 7.074664161331151 Change is -0.000479169252863 Root 17 : 7.234509366022866 Change is -0.065935012961010 Root 18 : 7.344802882570132 Change is -0.007090168958733 Root 19 : 7.415389797042374 Change is -0.001695588052223 Root 20 : 7.446686185269213 Change is -0.016225142345208 Root 21 : 7.499142654985013 Change is -0.000475697674501 Root 22 : 7.541375030715226 Change is -0.009574069734900 Root 23 : 7.614371912653745 Change is -0.000699302272366 Root 24 : 7.617104777244321 Change is -0.000699519960878 Root 25 : 7.831106407629171 Change is -0.001860023551382 Root 26 : 7.952985506330447 Change is -0.002760657207977 Root 27 : 7.959004379057554 Change is -0.003266464794734 Root 28 : 8.076958546252726 Change is -0.050103945442722 Root 29 : 8.128381105377427 Root 30 : 8.136641276574391 Change is -0.012488248232065 Iteration 4 Dimension 292 NMult 240 NNew 52 Estimated number of processors is: 32 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.001083462281372 Root 9 has converged. Root 10 not converged, maximum delta is 0.001252161731021 Root 11 has converged. Root 12 not converged, maximum delta is 0.010407491988337 Root 13 not converged, maximum delta is 0.010982425334299 Root 14 not converged, maximum delta is 0.001174059174149 Root 15 has converged. Root 16 has converged. Root 17 not converged, maximum delta is 0.001870712066200 Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 not converged, maximum delta is 0.001623254181887 Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 not converged, maximum delta is 0.012664892088734 Root 29 not converged, maximum delta is 0.007365724535712 Root 30 not converged, maximum delta is 0.008266854943051 Excitation Energies [eV] at current iteration: Root 1 : 4.116911705071621 Change is -0.000216496143403 Root 2 : 4.770844657043995 Change is -0.000008122343596 Root 3 : 4.779526750245580 Change is -0.000006634169840 Root 4 : 5.378814699284988 Change is -0.000049146782781 Root 5 : 5.462552562836065 Change is -0.000211652115719 Root 6 : 5.474688443129935 Change is -0.000158334797221 Root 7 : 5.964726459150183 Change is -0.000679101695975 Root 8 : 6.595515504565929 Change is -0.000185235237163 Root 9 : 6.602767881145452 Change is -0.000023992244197 Root 10 : 6.629798240173382 Change is -0.000069669144984 Root 11 : 6.716373997424213 Change is -0.000023768057304 Root 12 : 6.790314320994609 Change is -0.000125920068225 Root 13 : 6.800566985172986 Change is -0.000316852318366 Root 14 : 6.804009806041290 Change is -0.000008750631147 Root 15 : 6.937671349970884 Change is -0.000054410328342 Root 16 : 7.074663087485152 Change is -0.000001073845999 Root 17 : 7.231782356211955 Change is -0.002727009810912 Root 18 : 7.344480093501578 Change is -0.000322789068554 Root 19 : 7.415288030722617 Change is -0.000101766319757 Root 20 : 7.445847747784287 Change is -0.000838437484925 Root 21 : 7.499135560811674 Change is -0.000007094173339 Root 22 : 7.540915565954366 Change is -0.000459464760861 Root 23 : 7.614326167778406 Change is -0.000045744875338 Root 24 : 7.617061235120464 Change is -0.000043542123857 Root 25 : 7.831009475093945 Change is -0.000096932535227 Root 26 : 7.952829088593404 Change is -0.000156417737043 Root 27 : 7.958798232435154 Change is -0.000206146622399 Root 28 : 8.073055830916378 Change is -0.003902715336350 Root 29 : 8.127831734808860 Change is -0.000549370568568 Root 30 : 8.136045696853133 Change is -0.000595579721259 Iteration 5 Dimension 312 NMult 292 NNew 20 Estimated number of processors is: 32 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. NMat= 2 NSing= 2 JSym2X= 0. CoulSu: requested number of processors reduced to: 31 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 23 ShMem 1 Linda. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Excitation Energies [eV] at current iteration: Root 1 : 4.116910358655335 Change is -0.000001346416286 Root 2 : 4.770844483038698 Change is -0.000000174005296 Root 3 : 4.779526696493436 Change is -0.000000053752144 Root 4 : 5.378814221046950 Change is -0.000000478238038 Root 5 : 5.462550321789071 Change is -0.000002241046994 Root 6 : 5.474685997493515 Change is -0.000002445636419 Root 7 : 5.964722095023260 Change is -0.000004364126922 Root 8 : 6.595508629069661 Change is -0.000006875496268 Root 9 : 6.602767203270840 Change is -0.000000677874611 Root 10 : 6.629795435129856 Change is -0.000002805043525 Root 11 : 6.716373997391166 Change is -0.000000000033047 Root 12 : 6.790309292403650 Change is -0.000005028590959 Root 13 : 6.800555230379173 Change is -0.000011754793813 Root 14 : 6.804009455616959 Change is -0.000000350424331 Root 15 : 6.937671349900606 Change is -0.000000000070278 Root 16 : 7.074663086837394 Change is -0.000000000647757 Root 17 : 7.231682376010853 Change is -0.000099980201102 Root 18 : 7.344466644630961 Change is -0.000013448870618 Root 19 : 7.415288030669591 Change is -0.000000000053026 Root 20 : 7.445819561787661 Change is -0.000028185996627 Root 21 : 7.499135560652403 Change is -0.000000000159271 Root 22 : 7.540889854526326 Change is -0.000025711428040 Root 23 : 7.614326167645070 Change is -0.000000000133336 Root 24 : 7.617061235107762 Change is -0.000000000012702 Root 25 : 7.831009474885366 Change is -0.000000000208578 Root 26 : 7.952829088247065 Change is -0.000000000346339 Root 27 : 7.958798232407473 Change is -0.000000000027682 Root 28 : 8.072800799002387 Change is -0.000255031913991 Root 29 : 8.127800440775522 Change is -0.000031294033338 Root 30 : 8.136003964628928 Change is -0.000041732224203 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -3.1529 -0.0158 0.0000 9.9413 1.0027 2 0.2066 0.0832 0.0000 0.0496 0.0058 3 -0.0016 -0.0009 0.0000 0.0000 0.0000 4 -0.0001 0.0001 0.0000 0.0000 0.0000 5 -0.0073 0.0089 0.0000 0.0001 0.0000 6 -0.7487 0.8888 0.0000 1.3506 0.1811 7 -0.0002 -0.0001 0.0000 0.0000 0.0000 8 -0.8393 0.0728 0.0000 0.7097 0.1147 9 -0.0202 0.0016 0.0000 0.0004 0.0001 10 -0.4081 -0.0198 0.0000 0.1669 0.0271 11 0.0001 0.0000 0.0000 0.0000 0.0000 12 0.7380 0.1932 0.0000 0.5819 0.0968 13 -1.2083 0.0023 0.0000 1.4600 0.2432 14 -0.0263 0.0021 0.0000 0.0007 0.0001 15 0.0000 0.0000 0.0001 0.0000 0.0000 16 0.0000 0.0000 -0.0172 0.0003 0.0001 17 -0.0006 -0.0006 0.0000 0.0000 0.0000 18 -0.0212 0.7199 0.0000 0.5187 0.0933 19 0.0000 0.0000 0.0983 0.0097 0.0018 20 0.0006 -0.0002 0.0000 0.0000 0.0000 21 0.0000 0.0000 0.0001 0.0000 0.0000 22 0.6719 -1.1693 0.0000 1.8187 0.3360 23 0.0000 0.0000 -0.0006 0.0000 0.0000 24 0.0000 0.0000 -0.0145 0.0002 0.0000 25 0.0000 0.0000 -0.0001 0.0000 0.0000 26 0.0000 0.0000 0.0005 0.0000 0.0000 27 0.0000 0.0000 0.1582 0.0250 0.0049 28 -1.2689 -0.7247 0.0000 2.1353 0.4223 29 -0.0888 -0.8391 0.0000 0.7120 0.1418 30 -0.0014 -0.0149 0.0000 0.0002 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.4707 0.0085 0.0000 0.2217 0.9768 2 -0.0307 -0.0124 0.0000 0.0011 0.0042 3 0.0002 0.0001 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0013 -0.0019 0.0000 0.0000 0.0000 6 0.1367 -0.1879 0.0000 0.0540 0.1788 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.2076 -0.0160 0.0000 0.0434 0.1193 9 0.0050 -0.0004 0.0000 0.0000 0.0001 10 0.1020 0.0043 0.0000 0.0104 0.0285 11 0.0000 0.0000 0.0000 0.0000 0.0000 12 -0.1784 -0.0518 0.0000 0.0345 0.0923 13 0.2950 -0.0010 0.0000 0.0870 0.2321 14 0.0064 -0.0006 0.0000 0.0000 0.0001 15 0.0000 0.0000 0.0000 0.0000 0.0000 16 0.0000 0.0000 0.0009 0.0000 0.0000 17 0.0002 0.0002 0.0000 0.0000 0.0000 18 -0.0075 -0.1957 0.0000 0.0384 0.0947 19 0.0000 0.0000 -0.0211 0.0004 0.0011 20 -0.0002 0.0001 0.0000 0.0000 0.0000 21 0.0000 0.0000 0.0000 0.0000 0.0000 22 -0.1846 0.3155 0.0000 0.1336 0.3214 23 0.0000 0.0000 0.0004 0.0000 0.0000 24 0.0000 0.0000 0.0089 0.0001 0.0002 25 0.0000 0.0000 0.0000 0.0000 0.0000 26 0.0000 0.0000 -0.0001 0.0000 0.0000 27 0.0000 0.0000 -0.0211 0.0004 0.0010 28 0.3788 0.2085 0.0000 0.1870 0.4201 29 0.0247 0.2404 0.0000 0.0584 0.1303 30 0.0004 0.0043 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 -0.0005 2 0.0000 0.0000 -0.0014 3 0.0000 0.0000 -0.1072 4 0.0000 0.0000 0.1064 5 0.0000 0.0000 -2.1709 6 0.0000 0.0000 0.0231 7 0.0000 0.0000 0.1820 8 0.0000 0.0000 0.0004 9 0.0000 0.0000 -0.0045 10 0.0000 0.0000 -0.0003 11 -0.0986 -0.0262 0.0000 12 0.0000 0.0000 -0.0026 13 0.0000 0.0000 -0.0065 14 0.0000 0.0000 0.2381 15 -0.1356 0.2390 0.0000 16 0.0001 0.0003 0.0000 17 0.0000 0.0000 -1.2440 18 0.0000 0.0000 -0.0001 19 -0.0002 -0.0001 -0.0001 20 0.0000 0.0000 -2.7976 21 0.0524 -0.1308 0.0000 22 0.0000 0.0000 0.0027 23 -0.0086 0.2640 0.0000 24 0.0004 -0.0122 0.0000 25 -0.3924 -0.2121 0.0000 26 -0.0447 0.2170 0.0000 27 0.0001 -0.0006 0.0000 28 0.0000 0.0000 0.0008 29 0.0000 0.0000 -0.0210 30 0.0000 0.0000 1.1393 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0005 0.0000 0.0000 -0.0001 0.0000 0.0000 2 -0.0016 -0.0001 0.0000 0.0002 0.0000 0.0000 3 -0.1639 -0.0094 0.0050 0.0457 0.0000 0.0000 4 -0.4624 -0.0089 0.0129 0.0679 0.0000 0.0000 5 0.0618 0.0240 0.0008 -1.2681 0.0000 0.0000 6 -0.0006 -0.0003 0.0000 0.0135 0.0000 0.0000 7 2.1156 0.0055 0.0089 0.0513 0.0000 0.0000 8 0.0041 -0.0004 0.0000 -0.0025 0.0000 0.0000 9 -0.1833 0.0140 0.0014 0.1454 0.0000 0.0000 10 0.0010 -0.0002 0.0000 -0.0012 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 -0.0029 -0.0188 12 -0.0013 -0.0001 0.0000 -0.0028 0.0000 0.0000 13 -0.0008 -0.0002 0.0000 -0.0067 0.0000 0.0000 14 0.0722 0.0065 -0.0006 0.2465 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 -0.1013 -0.0039 16 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 17 -6.6613 -0.0647 0.0009 -0.9977 0.0000 0.0000 18 -0.0147 0.0001 0.0000 0.0001 0.0000 0.0000 19 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 20 2.3277 -0.0576 0.0013 -2.6451 0.0000 0.0000 21 0.0001 0.0000 0.0000 0.0000 0.0262 0.0143 22 -0.0067 0.0001 0.0000 0.0026 0.0000 0.0000 23 0.0000 0.0000 0.0000 0.0000 -0.1696 -0.0182 24 -0.0001 0.0000 0.0000 0.0000 0.0078 0.0009 25 0.0000 0.0000 0.0000 0.0000 0.0348 -0.0720 26 0.0000 0.0000 0.0000 0.0000 -0.1552 -0.0090 27 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 28 0.0001 0.0004 0.0000 0.0004 0.0000 0.0000 29 0.0011 -0.0013 -0.0001 -0.0295 0.0000 0.0000 30 -0.0747 0.0741 0.0083 1.5892 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 -0.0001 -0.0018 0.0096 0.0026 90.00 2 0.0000 -0.0002 0.0001 0.0000 90.00 3 0.0000 0.0000 0.0000 0.0000 90.00 4 0.0000 0.0000 0.0000 0.0000 90.00 5 -0.0207 -0.0054 0.0000 -0.0087 90.00 6 0.0114 -0.0002 0.0031 0.0047 90.00 7 0.0000 0.0000 0.0000 0.0000 90.00 8 0.0000 -0.0028 0.0000 -0.0010 90.00 9 0.0000 0.0000 0.0000 0.0000 90.00 10 0.0000 -0.0011 -0.0005 -0.0006 90.00 11 0.0000 0.0033 0.0023 0.0019 90.00 12 0.0001 -0.0007 0.0004 -0.0001 90.00 13 0.0000 -0.0019 0.0006 -0.0004 90.00 14 -0.0003 0.0000 0.0000 -0.0001 90.00 15 -0.0006 0.0003 0.0000 -0.0001 90.00 16 0.0000 0.0000 0.0000 0.0000 90.00 17 -0.0005 -0.0001 0.0000 -0.0002 90.00 18 0.0030 0.0000 0.0014 0.0014 90.00 19 0.0034 0.0001 0.0000 0.0011 90.00 20 -0.0437 -0.0012 0.0000 -0.0150 90.00 21 0.0009 0.0001 0.0007 0.0005 90.00 22 0.0262 0.0007 0.0001 0.0090 90.00 23 -0.0015 -0.0003 -0.0002 -0.0007 90.00 24 0.0001 0.0000 0.0000 0.0000 90.00 25 0.0004 -0.0015 -0.0008 -0.0006 90.00 26 0.0027 -0.0001 0.0004 0.0010 90.00 27 -0.0015 0.0002 0.0000 -0.0004 90.00 28 -0.0016 -0.0002 -0.0069 -0.0029 90.00 29 0.0076 0.0000 -0.0004 0.0024 90.00 30 -0.0060 0.0010 0.0000 -0.0017 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0078 0.0000 0.0000 0.0026 2 -0.0001 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0001 0.0000 4 0.0000 0.0000 -0.0001 0.0000 5 0.0000 0.0000 -0.0199 -0.0066 6 0.0002 0.0133 0.0000 0.0045 7 0.0000 0.0000 0.0003 0.0001 8 -0.0028 0.0000 0.0000 -0.0009 9 0.0000 0.0000 0.0000 0.0000 10 -0.0016 0.0000 0.0000 -0.0005 11 0.0055 0.0001 0.0000 0.0019 12 -0.0003 0.0001 0.0000 -0.0001 13 -0.0013 0.0000 0.0000 -0.0004 14 0.0000 0.0000 -0.0003 -0.0001 15 0.0004 -0.0006 0.0000 -0.0001 16 0.0000 0.0000 -0.0001 0.0000 17 0.0000 0.0000 -0.0016 -0.0005 18 -0.0001 0.0042 0.0000 0.0014 19 0.0000 0.0000 0.0044 0.0015 20 0.0000 0.0000 -0.0464 -0.0155 21 0.0001 0.0016 0.0000 0.0006 22 0.0012 0.0266 0.0000 0.0093 23 -0.0002 -0.0017 0.0000 -0.0006 24 0.0000 0.0000 0.0001 0.0000 25 -0.0027 0.0008 0.0000 -0.0006 26 0.0001 0.0031 0.0000 0.0010 27 0.0000 0.0000 -0.0028 -0.0009 28 -0.0069 -0.0018 0.0000 -0.0029 29 0.0000 0.0076 0.0000 0.0025 30 0.0000 0.0001 -0.0035 -0.0011 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -1.4842 -0.0001 0.0000 1.4843 0.9896 2 -0.0063 -0.0010 0.0000 0.0074 0.0049 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 -0.1023 -0.1670 0.0000 0.2693 0.1795 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.1743 -0.0012 0.0000 0.1754 0.1170 9 -0.0001 0.0000 0.0000 0.0001 0.0001 10 -0.0416 -0.0001 0.0000 0.0417 0.0278 11 0.0000 0.0000 0.0000 0.0000 0.0000 12 -0.1317 -0.0100 0.0000 0.1417 0.0945 13 -0.3564 0.0000 0.0000 0.3564 0.2376 14 -0.0002 0.0000 0.0000 0.0002 0.0001 15 0.0000 0.0000 0.0000 0.0000 0.0000 16 0.0000 0.0000 0.0000 0.0000 0.0000 17 0.0000 0.0000 0.0000 0.0000 0.0000 18 0.0002 -0.1409 0.0000 0.1407 0.0938 19 0.0000 0.0000 -0.0021 0.0021 0.0014 20 0.0000 0.0000 0.0000 0.0000 0.0000 21 0.0000 0.0000 0.0000 0.0000 0.0000 22 -0.1241 -0.3688 0.0000 0.4929 0.3286 23 0.0000 0.0000 0.0000 0.0000 0.0000 24 0.0000 0.0000 -0.0001 0.0001 0.0001 25 0.0000 0.0000 0.0000 0.0000 0.0000 26 0.0000 0.0000 0.0000 0.0000 0.0000 27 0.0000 0.0000 -0.0033 0.0033 0.0022 28 -0.4807 -0.1511 0.0000 0.6318 0.4212 29 -0.0022 -0.2017 0.0000 0.2039 0.1359 30 0.0000 -0.0001 0.0000 0.0001 0.0000 Excitation energies and oscillator strengths: Excited State 1: Singlet-A 4.1169 eV 301.16 nm f=1.0027 =0.000 48 -> 49 0.70595 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -539.391495951 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A 4.7708 eV 259.88 nm f=0.0058 =0.000 45 -> 51 0.10672 47 -> 49 0.52422 48 -> 50 -0.45023 Excited State 3: Singlet-A 4.7795 eV 259.41 nm f=0.0000 =0.000 45 -> 50 -0.10757 46 -> 49 0.52482 48 -> 51 0.44760 Excited State 4: Singlet-A 5.3788 eV 230.50 nm f=0.0000 =0.000 45 -> 49 0.56132 48 -> 51 -0.11705 48 -> 52 0.40416 Excited State 5: Singlet-A 5.4626 eV 226.97 nm f=0.0000 =0.000 45 -> 49 0.11802 46 -> 49 -0.44778 48 -> 51 0.51450 Excited State 6: Singlet-A 5.4747 eV 226.47 nm f=0.1811 =0.000 47 -> 49 0.44995 48 -> 50 0.52409 Excited State 7: Singlet-A 5.9647 eV 207.86 nm f=0.0000 =0.000 45 -> 49 -0.35242 46 -> 50 -0.21748 47 -> 51 0.21100 48 -> 52 0.52618 Excited State 8: Singlet-A 6.5955 eV 187.98 nm f=0.1147 =0.000 44 -> 49 0.41881 45 -> 51 -0.30425 46 -> 51 0.12739 46 -> 52 0.28566 47 -> 50 -0.31521 48 -> 53 0.10668 Excited State 9: Singlet-A 6.6028 eV 187.78 nm f=0.0001 =0.000 44 -> 51 0.11346 45 -> 50 0.46446 46 -> 49 0.10454 46 -> 50 -0.17106 47 -> 51 -0.23841 47 -> 52 0.39465 Excited State 10: Singlet-A 6.6298 eV 187.01 nm f=0.0271 =0.000 44 -> 49 0.40006 45 -> 51 0.38030 46 -> 51 0.22035 46 -> 52 -0.30807 48 -> 53 0.15802 Excited State 11: Singlet-A 6.7164 eV 184.60 nm f=0.0000 =0.000 41 -> 52 0.10568 43 -> 49 0.68814 Excited State 12: Singlet-A 6.7903 eV 182.59 nm f=0.0968 =0.000 44 -> 49 0.13988 45 -> 51 -0.11828 45 -> 52 -0.10481 46 -> 51 0.17967 46 -> 52 0.16743 47 -> 50 0.59482 48 -> 53 0.19136 Excited State 13: Singlet-A 6.8006 eV 182.31 nm f=0.2432 =0.000 44 -> 49 -0.19112 45 -> 52 0.16657 46 -> 51 0.59482 48 -> 53 -0.26958 Excited State 14: Singlet-A 6.8040 eV 182.22 nm f=0.0001 =0.000 45 -> 50 0.19844 46 -> 50 0.47883 47 -> 51 0.42959 47 -> 52 0.20355 Excited State 15: Singlet-A 6.9377 eV 178.71 nm f=0.0000 =0.000 42 -> 49 0.69177 Excited State 16: Singlet-A 7.0747 eV 175.25 nm f=0.0001 =0.000 41 -> 49 0.68374 43 -> 52 0.15491 Excited State 17: Singlet-A 7.2317 eV 171.45 nm f=0.0000 =0.000 45 -> 49 0.19755 46 -> 50 -0.42024 47 -> 51 0.43853 47 -> 52 0.12992 48 -> 52 -0.22023 Excited State 18: Singlet-A 7.3445 eV 168.81 nm f=0.0933 =0.000 44 -> 49 -0.14162 45 -> 51 -0.33505 45 -> 52 0.32934 46 -> 52 -0.34168 48 -> 53 0.35606 Excited State 19: Singlet-A 7.4153 eV 167.20 nm f=0.0018 =0.000 40 -> 49 0.68386 42 -> 52 0.14772 Excited State 20: Singlet-A 7.4458 eV 166.52 nm f=0.0000 =0.000 44 -> 51 0.11606 45 -> 50 -0.45880 47 -> 51 -0.11057 47 -> 52 0.48716 Excited State 21: Singlet-A 7.4991 eV 165.33 nm f=0.0000 =0.000 48 -> 54 -0.34199 48 -> 56 0.60760 Excited State 22: Singlet-A 7.5409 eV 164.42 nm f=0.3360 =0.000 44 -> 50 -0.10990 45 -> 51 0.30759 45 -> 52 0.46240 46 -> 52 0.33752 48 -> 53 0.19948 Excited State 23: Singlet-A 7.6143 eV 162.83 nm f=0.0000 =0.000 45 -> 55 0.11538 48 -> 54 0.60282 48 -> 56 0.33632 Excited State 24: Singlet-A 7.6171 eV 162.77 nm f=0.0000 =0.000 45 -> 54 0.11086 48 -> 55 0.68909 Excited State 25: Singlet-A 7.8310 eV 158.32 nm f=0.0000 =0.000 38 -> 49 0.67227 41 -> 52 -0.12621 Excited State 26: Singlet-A 7.9528 eV 155.90 nm f=0.0000 =0.000 41 -> 51 0.42105 43 -> 50 0.54812 Excited State 27: Singlet-A 7.9588 eV 155.78 nm f=0.0049 =0.000 41 -> 50 0.43737 43 -> 51 0.53449 Excited State 28: Singlet-A 8.0728 eV 153.58 nm f=0.4223 =0.000 37 -> 49 0.11407 44 -> 49 -0.27016 44 -> 50 -0.13009 45 -> 51 0.11644 45 -> 52 -0.35755 46 -> 51 0.19010 47 -> 50 -0.19937 48 -> 53 0.40100 Excited State 29: Singlet-A 8.1278 eV 152.54 nm f=0.1418 =0.000 44 -> 50 0.63034 46 -> 52 0.19050 47 -> 53 0.21142 Excited State 30: Singlet-A 8.1360 eV 152.39 nm f=0.0000 =0.000 44 -> 51 0.64665 46 -> 53 -0.20701 47 -> 52 -0.16661 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 30 LETran= 550. Leave Link 914 at Tue Sep 27 15:36:23 2016, MaxMem= 33554432 cpu: 6471.0 (Enter /cm/shared/apps/Gaussian/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.23660 -10.23658 -10.22901 -10.22818 -10.22632 Alpha occ. eigenvalues -- -10.22632 -10.22587 -10.22585 -10.22561 -10.22561 Alpha occ. eigenvalues -- -10.22534 -10.22532 -10.22500 -10.22498 -0.88413 Alpha occ. eigenvalues -- -0.87767 -0.82004 -0.77932 -0.76499 -0.76476 Alpha occ. eigenvalues -- -0.72749 -0.65245 -0.62334 -0.62206 -0.60310 Alpha occ. eigenvalues -- -0.56659 -0.52831 -0.52711 -0.48236 -0.47519 Alpha occ. eigenvalues -- -0.46628 -0.44838 -0.43925 -0.42933 -0.42543 Alpha occ. eigenvalues -- -0.42057 -0.39080 -0.38232 -0.37994 -0.36167 Alpha occ. eigenvalues -- -0.35025 -0.34742 -0.33997 -0.31926 -0.27147 Alpha occ. eigenvalues -- -0.25929 -0.25915 -0.21003 Alpha virt. eigenvalues -- -0.04435 0.00916 0.00967 0.02619 0.08780 Alpha virt. eigenvalues -- 0.10589 0.10774 0.11061 0.14755 0.15881 Alpha virt. eigenvalues -- 0.17283 0.17863 0.18162 0.18501 0.20043 Alpha virt. eigenvalues -- 0.20238 0.20353 0.23972 0.24663 0.28065 Alpha virt. eigenvalues -- 0.29616 0.30435 0.32356 0.32575 0.35117 Alpha virt. eigenvalues -- 0.35121 0.37510 0.39349 0.43216 0.48848 Alpha virt. eigenvalues -- 0.50746 0.54279 0.57273 0.57919 0.59259 Alpha virt. eigenvalues -- 0.59685 0.60201 0.61720 0.62685 0.62859 Alpha virt. eigenvalues -- 0.64704 0.64813 0.65608 0.65620 0.66129 Alpha virt. eigenvalues -- 0.66255 0.67682 0.68019 0.68026 0.68502 Alpha virt. eigenvalues -- 0.68820 0.69493 0.69921 0.70864 0.73494 Alpha virt. eigenvalues -- 0.74020 0.76096 0.77384 0.81793 0.83873 Alpha virt. eigenvalues -- 0.86217 0.86228 0.86491 0.86889 0.87379 Alpha virt. eigenvalues -- 0.87896 0.87913 0.88044 0.90153 0.90231 Alpha virt. eigenvalues -- 0.93619 0.96121 0.96998 0.98197 1.02747 Alpha virt. eigenvalues -- 1.04253 1.05152 1.06742 1.07214 1.10468 Alpha virt. eigenvalues -- 1.13379 1.13447 1.15193 1.19325 1.20693 Alpha virt. eigenvalues -- 1.22465 1.23096 1.24627 1.25445 1.26288 Alpha virt. eigenvalues -- 1.26687 1.28619 1.28654 1.30720 1.31527 Alpha virt. eigenvalues -- 1.32605 1.35412 1.36509 1.41031 1.41197 Alpha virt. eigenvalues -- 1.41850 1.42757 1.42933 1.43014 1.43421 Alpha virt. eigenvalues -- 1.45322 1.47688 1.54942 1.56974 1.58570 Alpha virt. eigenvalues -- 1.58829 1.62178 1.74882 1.75819 1.80223 Alpha virt. eigenvalues -- 1.82683 1.82887 1.83497 1.84792 1.85273 Alpha virt. eigenvalues -- 1.89904 1.90365 1.91261 1.95510 1.95711 Alpha virt. eigenvalues -- 1.97345 1.99348 1.99682 2.00363 2.00832 Alpha virt. eigenvalues -- 2.01993 2.02741 2.03386 2.04570 2.04987 Alpha virt. eigenvalues -- 2.07151 2.08242 2.09578 2.12387 2.13150 Alpha virt. eigenvalues -- 2.18478 2.19670 2.21107 2.27976 2.29788 Alpha virt. eigenvalues -- 2.31421 2.31759 2.33040 2.35289 2.36509 Alpha virt. eigenvalues -- 2.37699 2.39726 2.40082 2.40286 2.40738 Alpha virt. eigenvalues -- 2.42399 2.42629 2.48289 2.49619 2.50850 Alpha virt. eigenvalues -- 2.51424 2.52829 2.53379 2.54280 2.56840 Alpha virt. eigenvalues -- 2.56911 2.58012 2.58300 2.59171 2.61357 Alpha virt. eigenvalues -- 2.61958 2.62553 2.63075 2.68438 2.69987 Alpha virt. eigenvalues -- 2.70817 2.72385 2.73449 2.76707 2.76769 Alpha virt. eigenvalues -- 2.77553 2.77578 2.85007 2.89054 2.91996 Alpha virt. eigenvalues -- 2.94047 3.00690 3.01162 3.08496 3.08812 Alpha virt. eigenvalues -- 3.09124 3.16308 3.26532 3.26603 3.27770 Alpha virt. eigenvalues -- 3.28455 3.29570 3.30267 3.35681 3.37365 Alpha virt. eigenvalues -- 3.43803 3.45917 3.54006 3.54877 3.56566 Alpha virt. eigenvalues -- 3.61124 3.93292 3.95416 3.99011 4.00617 Alpha virt. eigenvalues -- 4.02705 4.03561 4.05411 4.05683 4.11901 Alpha virt. eigenvalues -- 4.22474 4.35273 4.35283 4.37367 4.50674 Alpha virt. eigenvalues -- 4.77518 4.83834 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.843845 0.541245 -0.043252 -0.031100 -0.036529 0.528745 2 C 0.541245 4.847448 0.535382 -0.048965 -0.026480 -0.049086 3 C -0.043252 0.535382 4.846342 0.535927 -0.034258 -0.033371 4 C -0.031100 -0.048965 0.535927 4.890774 0.537480 -0.054806 5 C -0.036529 -0.026480 -0.034258 0.537480 4.715034 0.529323 6 C 0.528745 -0.049086 -0.033371 -0.054806 0.529323 4.909576 7 C 0.003866 0.000226 0.004339 -0.053701 0.418418 -0.045755 8 C -0.000135 0.000010 0.000066 -0.008640 -0.035137 0.003550 9 H 0.387151 -0.037884 0.003984 0.000297 0.003353 -0.035402 10 H -0.037778 0.388824 -0.037811 0.004015 0.000253 0.003981 11 H 0.003950 -0.037997 0.387269 -0.035814 0.003264 0.000364 12 H 0.000061 0.004062 -0.039133 0.383913 -0.036291 0.004643 13 H -0.037540 0.004088 0.000085 0.004622 -0.041689 0.385253 14 H 0.000161 0.000000 -0.000115 0.004230 -0.040504 -0.006516 15 C 0.000001 0.000000 -0.000002 0.000230 0.002587 -0.000085 16 C 0.000000 0.000000 0.000000 -0.000001 0.000230 0.000001 17 C 0.000000 0.000000 0.000000 0.000001 -0.000085 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 21 H 0.000000 0.000000 0.000000 0.000003 0.000055 -0.000012 22 H 0.000000 0.000000 0.000000 -0.000003 -0.000003 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000001 -0.000002 -0.000024 0.002187 -0.008876 0.000116 7 8 9 10 11 12 1 C 0.003866 -0.000135 0.387151 -0.037778 0.003950 0.000061 2 C 0.000226 0.000010 -0.037884 0.388824 -0.037997 0.004062 3 C 0.004339 0.000066 0.003984 -0.037811 0.387269 -0.039133 4 C -0.053701 -0.008640 0.000297 0.004015 -0.035814 0.383913 5 C 0.418418 -0.035137 0.003353 0.000253 0.003264 -0.036291 6 C -0.045755 0.003550 -0.035402 0.003981 0.000364 0.004643 7 C 4.931066 0.591372 -0.000107 0.000003 -0.000120 -0.009496 8 C 0.591372 4.931203 0.000001 0.000000 0.000003 0.002390 9 H -0.000107 0.000001 0.565884 -0.005077 -0.000147 0.000012 10 H 0.000003 0.000000 -0.005077 0.566232 -0.005064 -0.000139 11 H -0.000120 0.000003 -0.000147 -0.005064 0.566281 -0.005378 12 H -0.009496 0.002390 0.000012 -0.000139 -0.005378 0.571429 13 H -0.007540 0.000124 -0.005392 -0.000140 0.000013 -0.000142 14 H 0.381569 -0.046144 -0.000010 0.000000 0.000002 -0.000021 15 C -0.035117 0.418332 0.000000 0.000000 0.000000 0.000056 16 C -0.008627 -0.053674 0.000000 0.000000 0.000000 0.000003 17 C 0.003547 -0.045748 0.000000 0.000000 0.000000 -0.000012 18 C -0.000135 0.003865 0.000000 0.000000 0.000000 0.000000 19 C 0.000010 0.000226 0.000000 0.000000 0.000000 0.000000 20 C 0.000065 0.004335 0.000000 0.000000 0.000000 0.000000 21 H 0.002396 -0.009495 0.000000 0.000000 0.000000 0.000001 22 H 0.000124 -0.007538 0.000000 0.000000 0.000000 -0.000003 23 H 0.000001 -0.000107 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 25 H 0.000003 -0.000120 0.000000 0.000000 0.000000 0.000000 26 H -0.046169 0.381566 0.000000 0.000000 0.000006 0.004697 13 14 15 16 17 18 1 C -0.037540 0.000161 0.000001 0.000000 0.000000 0.000000 2 C 0.004088 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000085 -0.000115 -0.000002 0.000000 0.000000 0.000000 4 C 0.004622 0.004230 0.000230 -0.000001 0.000001 0.000000 5 C -0.041689 -0.040504 0.002587 0.000230 -0.000085 0.000001 6 C 0.385253 -0.006516 -0.000085 0.000001 0.000000 0.000000 7 C -0.007540 0.381569 -0.035117 -0.008627 0.003547 -0.000135 8 C 0.000124 -0.046144 0.418332 -0.053674 -0.045748 0.003865 9 H -0.005392 -0.000010 0.000000 0.000000 0.000000 0.000000 10 H -0.000140 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000013 0.000002 0.000000 0.000000 0.000000 0.000000 12 H -0.000142 -0.000021 0.000056 0.000003 -0.000012 0.000000 13 H 0.573795 0.006510 -0.000003 -0.000003 0.000000 0.000000 14 H 0.006510 0.583494 -0.008860 0.002183 0.000116 0.000001 15 C -0.000003 -0.008860 4.715031 0.537489 0.529346 -0.036537 16 C -0.000003 0.002183 0.537489 4.890768 -0.054816 -0.031113 17 C 0.000000 0.000116 0.529346 -0.054816 4.909504 0.528770 18 C 0.000000 0.000001 -0.036537 -0.031113 0.528770 4.843799 19 C 0.000000 -0.000002 -0.026481 -0.048961 -0.049084 0.541287 20 C 0.000000 -0.000024 -0.034254 0.535919 -0.033379 -0.043263 21 H -0.000003 0.004694 -0.036290 0.383919 0.004645 0.000061 22 H 0.000000 0.000009 -0.041694 0.004624 0.385250 -0.037536 23 H 0.000000 0.000000 0.003353 0.000297 -0.035405 0.387153 24 H 0.000000 0.000000 0.000254 0.004014 0.003982 -0.037784 25 H 0.000000 0.000006 0.003263 -0.035811 0.000364 0.003951 26 H 0.000009 0.005354 -0.040461 0.004223 -0.006502 0.000160 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000003 -0.000003 0.000000 0.000000 5 C 0.000000 -0.000002 0.000055 -0.000003 0.000000 0.000000 6 C 0.000000 0.000000 -0.000012 0.000000 0.000000 0.000000 7 C 0.000010 0.000065 0.002396 0.000124 0.000001 0.000000 8 C 0.000226 0.004335 -0.009495 -0.007538 -0.000107 0.000003 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000001 -0.000003 0.000000 0.000000 13 H 0.000000 0.000000 -0.000003 0.000000 0.000000 0.000000 14 H -0.000002 -0.000024 0.004694 0.000009 0.000000 0.000000 15 C -0.026481 -0.034254 -0.036290 -0.041694 0.003353 0.000254 16 C -0.048961 0.535919 0.383919 0.004624 0.000297 0.004014 17 C -0.049084 -0.033379 0.004645 0.385250 -0.035405 0.003982 18 C 0.541287 -0.043263 0.000061 -0.037536 0.387153 -0.037784 19 C 4.847390 0.535385 0.004063 0.004088 -0.037895 0.388827 20 C 0.535385 4.846368 -0.039142 0.000085 0.003987 -0.037808 21 H 0.004063 -0.039142 0.571428 -0.000142 0.000012 -0.000139 22 H 0.004088 0.000085 -0.000142 0.573810 -0.005394 -0.000140 23 H -0.037895 0.003987 0.000012 -0.005394 0.565910 -0.005082 24 H 0.388827 -0.037808 -0.000139 -0.000140 -0.005082 0.566239 25 H -0.037998 0.387272 -0.005378 0.000013 -0.000148 -0.005062 26 H 0.000000 -0.000115 -0.000021 0.006504 -0.000010 0.000000 25 26 1 C 0.000000 0.000001 2 C 0.000000 -0.000002 3 C 0.000000 -0.000024 4 C 0.000000 0.002187 5 C 0.000000 -0.008876 6 C 0.000000 0.000116 7 C 0.000003 -0.046169 8 C -0.000120 0.381566 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000006 12 H 0.000000 0.004697 13 H 0.000000 0.000009 14 H 0.000006 0.005354 15 C 0.003263 -0.040461 16 C -0.035811 0.004223 17 C 0.000364 -0.006502 18 C 0.003951 0.000160 19 C -0.037998 0.000000 20 C 0.387272 -0.000115 21 H -0.005378 -0.000021 22 H 0.000013 0.006504 23 H -0.000148 -0.000010 24 H -0.005062 0.000000 25 H 0.566270 0.000002 26 H 0.000002 0.583480 Mulliken charges: 1 1 C -0.122692 2 C -0.120871 3 C -0.125428 4 C -0.130645 5 C 0.049853 6 C -0.140517 7 C -0.130240 8 C -0.130310 9 H 0.123336 10 H 0.122701 11 H 0.123368 12 H 0.119349 13 H 0.117953 14 H 0.113866 15 C 0.049841 16 C -0.130663 17 C -0.140493 18 C -0.122680 19 C -0.120855 20 C -0.125430 21 H 0.119345 22 H 0.117946 23 H 0.123324 24 H 0.122698 25 H 0.123371 26 H 0.113872 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000645 2 C 0.001830 3 C -0.002060 4 C -0.011295 5 C 0.049853 6 C -0.022564 7 C -0.016374 8 C -0.016438 15 C 0.049841 16 C -0.011318 17 C -0.022547 18 C 0.000644 19 C 0.001843 20 C -0.002059 Electronic spatial extent (au): = 4294.7974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0000 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.1147 YY= -70.2206 ZZ= -87.8134 XY= 0.0248 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6015 YY= 5.4956 ZZ= -12.0971 XY= 0.0248 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0054 YYY= 0.0025 ZZZ= 0.0000 XYY= -0.0047 XXY= 0.0023 XXZ= 0.0003 XZZ= 0.0010 YZZ= -0.0001 YYZ= 0.0000 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4606.5593 YYYY= -560.0727 ZZZZ= -89.0498 XXXY= 2.3788 XXXZ= 0.0007 YYYX= 1.5448 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -865.6243 XXZZ= -978.8726 YYZZ= -128.4621 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= -0.0184 N-N= 7.329531147591D+02 E-N=-2.712859336704D+03 KE= 5.318386010122D+02 Leave Link 601 at Tue Sep 27 15:36:23 2016, MaxMem= 33554432 cpu: 8.3 (Enter /cm/shared/apps/Gaussian/g09/l9999.exe) 1\1\GINC-BIGMEM0016\SP\RPBE1PBE TD-FC\4-31G**\C14H12\LMONTER3@JHU.EDU\ 27-Sep-2016\0\\#PBE1PBE TD(NStates=30) 4-31G** geom=allcheck guess=rea d\\Name: t-Stilbene S0\\0,1\C,0,-0.0377252473,0.0000126014,0.077556013 7\C,0,-0.0672046688,-0.0000004883,1.4692384559\C,0,1.1323418045,-0.000 0122269,2.1805132179\C,0,2.3491608057,-0.0000109442,1.5110869274\C,0,2 .3969598303,0.0000024223,0.1072205466\C,0,1.1805113832,0.0000139484,-0 .5924059811\C,0,3.6417252863,0.0000049606,-0.6586464503\C,0,4.89363259 36,0.0000006351,-0.1586531709\H,0,-0.9613906712,0.0000216757,-0.485928 8386\H,0,-1.012215988,-0.0000016448,1.9955434634\H,0,1.1181666079,-0.0 000226424,3.2624914906\H,0,3.2660284146,-0.0000207929,2.0851826147\H,0 ,1.1976916782,0.0000241753,-1.6757679509\H,0,3.5092137021,0.0000119673 ,-1.7355909258\C,0,6.1386899551,0.00000297,-0.9245614078\C,0,6.1866545 628,-0.0000142971,-2.3284191497\C,0,7.3550786615,0.0000229355,-0.22493 39272\C,0,8.5733020922,0.000026656,-0.8948413035\C,0,8.6029808666,0.00 0010095,-2.2864058365\C,0,7.4035508996,-0.0000104407,-2.9978104813\H,0 ,5.2698754008,-0.0000317142,-2.9025632875\H,0,7.3377441222,0.000035968 2,0.8584292523\H,0,9.4969399022,0.0000424191,-0.3313151876\H,0,9.54811 75408,0.000012735,-2.8124790427\H,0,7.417826996,-0.0000239723,-4.07978 7579\H,0,5.025616166,-0.0000034783,0.9183859366\\Version=ES64L-G09RevD .01\State=1-A\HF=-539.5427896\RMSD=4.549e-09\PG=C01 [X(C14H12)]\\@ "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 1 hours 57 minutes 57.3 seconds. File lengths (MBytes): RWF= 458 Int= 0 D2E= 0 Chk= 78 Scr= 1 Normal termination of Gaussian 09 at Tue Sep 27 15:36:23 2016.