Entering Gaussian System, Link 0=g09 Input=011-heptaleno-np.com Output=011-heptaleno-np.log Initial command: /usr/local/g09/l1.exe /tmp/Gau-2673.inp -scrdir=/tmp/ Default is to use a total of 2 processors: 2 via shared-memory 1 via Linda Entering Link 1 = /usr/local/g09/l1.exe PID= 2674. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.01 8-May-2009 29-Apr-2014 ****************************************** %chk=011-heptaleno-np Default route: MaxDisk=10GB --------------------------- #4-31g** mp2 opt scf=direct --------------------------- 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=3/1; 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; ------------------ heptaleno no plano ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 r2 C 2 r3 1 a3 C 3 r4 2 a4 1 d4 0 C 1 r5 2 a5 3 d5 0 C 5 r6 1 a6 2 d6 0 C 6 r7 5 a7 1 d7 0 C 7 r8 6 a8 5 d8 0 C 8 r9 7 a9 6 d9 0 C 9 r10 8 a10 7 d10 0 C 5 r11 1 a11 2 d11 0 C 11 r12 5 a12 1 d12 0 H 9 r13 8 a13 7 d13 0 H 10 r14 9 a14 8 d14 0 H 2 r15 1 a15 3 d15 0 H 3 r16 2 a16 1 d16 0 H 4 r17 3 a17 2 d17 0 H 12 r18 11 a18 5 d18 0 H 11 r19 5 a19 1 d19 0 H 6 r20 5 a20 1 d20 0 H 7 r21 6 a21 5 d21 0 H 8 r22 7 a22 6 d22 0 Variables: r2 1.3475 r3 1.4439 a3 126.04 r4 1.3427 a4 126.48 d4 30.93 r5 1.4621 a5 123.92 d5 0.39 r6 1.3475 a6 123.92 d6 128.18 r7 1.4439 a7 126.04 d7 0.38 r8 1.3427 a8 126.48 d8 30.93 r9 1.4459 a9 126.14 d9 359.87 r10 1.3395 a10 125.9 d10 329.46 r11 1.4629 a11 116.12 d11 307.42 r12 1.3395 a12 124.52 d12 53.04 r13 1.0978 a13 115.06 d13 150.39 r14 1.0975 a14 120.16 d14 180.33 r15 1.0984 a15 118.73 d15 180.71 r16 1.0981 a16 114.71 d16 208.5 r17 1.0978 a17 118.9 d17 177.52 r18 1.0978 a18 119.04 d18 178.18 r19 1.0975 a19 115.32 d19 231.9 r20 1.0984 a20 118.73 d20 181.09 r21 1.0981 a21 114.71 d21 208.5 r22 1.0978 a22 118.9 d22 177.53 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3475 estimate D2E/DX2 ! ! R2 R(1,5) 1.4621 estimate D2E/DX2 ! ! R3 R(1,10) 1.4628 estimate D2E/DX2 ! ! R4 R(2,3) 1.4439 estimate D2E/DX2 ! ! R5 R(2,15) 1.0984 estimate D2E/DX2 ! ! R6 R(3,4) 1.3427 estimate D2E/DX2 ! ! R7 R(3,16) 1.0981 estimate D2E/DX2 ! ! R8 R(4,12) 1.4463 estimate D2E/DX2 ! ! R9 R(4,17) 1.0978 estimate D2E/DX2 ! ! R10 R(5,6) 1.3475 estimate D2E/DX2 ! ! R11 R(5,11) 1.4629 estimate D2E/DX2 ! ! R12 R(6,7) 1.4439 estimate D2E/DX2 ! ! R13 R(6,20) 1.0984 estimate D2E/DX2 ! ! R14 R(7,8) 1.3427 estimate D2E/DX2 ! ! R15 R(7,21) 1.0981 estimate D2E/DX2 ! ! R16 R(8,9) 1.4459 estimate D2E/DX2 ! ! R17 R(8,22) 1.0978 estimate D2E/DX2 ! ! R18 R(9,10) 1.3395 estimate D2E/DX2 ! ! R19 R(9,13) 1.0978 estimate D2E/DX2 ! ! R20 R(10,14) 1.0975 estimate D2E/DX2 ! ! R21 R(11,12) 1.3395 estimate D2E/DX2 ! ! R22 R(11,19) 1.0975 estimate D2E/DX2 ! ! R23 R(12,18) 1.0978 estimate D2E/DX2 ! ! A1 A(2,1,5) 123.92 estimate D2E/DX2 ! ! A2 A(2,1,10) 119.946 estimate D2E/DX2 ! ! A3 A(5,1,10) 116.13 estimate D2E/DX2 ! ! A4 A(1,2,3) 126.04 estimate D2E/DX2 ! ! A5 A(1,2,15) 118.73 estimate D2E/DX2 ! ! A6 A(3,2,15) 115.2266 estimate D2E/DX2 ! ! A7 A(2,3,4) 126.48 estimate D2E/DX2 ! ! A8 A(2,3,16) 114.71 estimate D2E/DX2 ! ! A9 A(4,3,16) 118.7671 estimate D2E/DX2 ! ! A10 A(3,4,12) 126.1302 estimate D2E/DX2 ! ! A11 A(3,4,17) 118.9 estimate D2E/DX2 ! ! A12 A(12,4,17) 114.9319 estimate D2E/DX2 ! ! A13 A(1,5,6) 123.92 estimate D2E/DX2 ! ! A14 A(1,5,11) 116.12 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.9557 estimate D2E/DX2 ! ! A16 A(5,6,7) 126.04 estimate D2E/DX2 ! ! A17 A(5,6,20) 118.73 estimate D2E/DX2 ! ! A18 A(7,6,20) 115.2266 estimate D2E/DX2 ! ! A19 A(6,7,8) 126.48 estimate D2E/DX2 ! ! A20 A(6,7,21) 114.71 estimate D2E/DX2 ! ! A21 A(8,7,21) 118.7671 estimate D2E/DX2 ! ! A22 A(7,8,9) 126.14 estimate D2E/DX2 ! ! A23 A(7,8,22) 118.9 estimate D2E/DX2 ! ! A24 A(9,8,22) 114.9227 estimate D2E/DX2 ! ! A25 A(8,9,10) 125.9 estimate D2E/DX2 ! ! A26 A(8,9,13) 115.06 estimate D2E/DX2 ! ! A27 A(10,9,13) 119.0337 estimate D2E/DX2 ! ! A28 A(1,10,9) 124.5274 estimate D2E/DX2 ! ! A29 A(1,10,14) 115.3032 estimate D2E/DX2 ! ! A30 A(9,10,14) 120.16 estimate D2E/DX2 ! ! A31 A(5,11,12) 124.52 estimate D2E/DX2 ! ! A32 A(5,11,19) 115.32 estimate D2E/DX2 ! ! A33 A(12,11,19) 120.1502 estimate D2E/DX2 ! ! A34 A(4,12,11) 125.8966 estimate D2E/DX2 ! ! A35 A(4,12,18) 115.0569 estimate D2E/DX2 ! ! A36 A(11,12,18) 119.04 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.39 estimate D2E/DX2 ! ! D2 D(5,1,2,15) -178.9 estimate D2E/DX2 ! ! D3 D(10,1,2,3) -178.8552 estimate D2E/DX2 ! ! D4 D(10,1,2,15) 1.8548 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 128.18 estimate D2E/DX2 ! ! D6 D(2,1,5,11) -52.58 estimate D2E/DX2 ! ! D7 D(10,1,5,6) -52.5484 estimate D2E/DX2 ! ! D8 D(10,1,5,11) 126.6916 estimate D2E/DX2 ! ! D9 D(2,1,10,9) -127.6812 estimate D2E/DX2 ! ! D10 D(2,1,10,14) 51.1992 estimate D2E/DX2 ! ! D11 D(5,1,10,9) 53.0164 estimate D2E/DX2 ! ! D12 D(5,1,10,14) -128.1032 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 30.93 estimate D2E/DX2 ! ! D14 D(1,2,3,16) -151.5 estimate D2E/DX2 ! ! D15 D(15,2,3,4) -149.7582 estimate D2E/DX2 ! ! D16 D(15,2,3,16) 27.8118 estimate D2E/DX2 ! ! D17 D(2,3,4,12) -0.119 estimate D2E/DX2 ! ! D18 D(2,3,4,17) 177.52 estimate D2E/DX2 ! ! D19 D(16,3,4,12) -177.6006 estimate D2E/DX2 ! ! D20 D(16,3,4,17) 0.0384 estimate D2E/DX2 ! ! D21 D(3,4,12,11) -30.5588 estimate D2E/DX2 ! ! D22 D(3,4,12,18) 150.3868 estimate D2E/DX2 ! ! D23 D(17,4,12,11) 151.7205 estimate D2E/DX2 ! ! D24 D(17,4,12,18) -27.3339 estimate D2E/DX2 ! ! D25 D(1,5,6,7) 0.38 estimate D2E/DX2 ! ! D26 D(1,5,6,20) -178.91 estimate D2E/DX2 ! ! D27 D(11,5,6,7) -178.8324 estimate D2E/DX2 ! ! D28 D(11,5,6,20) 1.8776 estimate D2E/DX2 ! ! D29 D(1,5,11,12) 53.04 estimate D2E/DX2 ! ! D30 D(1,5,11,19) -128.1 estimate D2E/DX2 ! ! D31 D(6,5,11,12) -127.6879 estimate D2E/DX2 ! ! D32 D(6,5,11,19) 51.1721 estimate D2E/DX2 ! ! D33 D(5,6,7,8) 30.93 estimate D2E/DX2 ! ! D34 D(5,6,7,21) -151.5 estimate D2E/DX2 ! ! D35 D(20,6,7,8) -149.7582 estimate D2E/DX2 ! ! D36 D(20,6,7,21) 27.8118 estimate D2E/DX2 ! ! D37 D(6,7,8,9) -0.13 estimate D2E/DX2 ! ! D38 D(6,7,8,22) 177.53 estimate D2E/DX2 ! ! D39 D(21,7,8,9) -177.6116 estimate D2E/DX2 ! ! D40 D(21,7,8,22) 0.0484 estimate D2E/DX2 ! ! D41 D(7,8,9,10) -30.54 estimate D2E/DX2 ! ! D42 D(7,8,9,13) 150.39 estimate D2E/DX2 ! ! D43 D(22,8,9,10) 151.7189 estimate D2E/DX2 ! ! D44 D(22,8,9,13) -27.3511 estimate D2E/DX2 ! ! D45 D(8,9,10,1) -0.8407 estimate D2E/DX2 ! ! D46 D(8,9,10,14) -179.67 estimate D2E/DX2 ! ! D47 D(13,9,10,1) 178.1958 estimate D2E/DX2 ! ! D48 D(13,9,10,14) -0.6335 estimate D2E/DX2 ! ! D49 D(5,11,12,4) -0.8402 estimate D2E/DX2 ! ! D50 D(5,11,12,18) 178.18 estimate D2E/DX2 ! ! D51 D(19,11,12,4) -179.6485 estimate D2E/DX2 ! ! D52 D(19,11,12,18) -0.6283 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 121 maximum allowed number of steps= 132. 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 1.347500 3 6 0 1.167547 0.000000 2.197018 4 6 0 2.357916 0.554913 1.917850 5 6 0 1.213248 -0.008258 -0.815903 6 6 0 1.445538 -0.888830 -1.809075 7 6 0 0.556470 -1.944295 -2.233810 8 6 0 -0.785226 -1.925715 -2.185322 9 6 0 -1.605818 -0.841466 -1.693733 10 6 0 -1.267297 0.025324 -0.730229 11 6 0 2.200163 1.028233 -0.512982 12 6 0 2.705688 1.262241 0.705191 13 1 0 -2.594789 -0.757199 -2.162776 14 1 0 -1.968520 0.812744 -0.425660 15 1 0 -0.963107 -0.011935 1.875482 16 1 0 1.022938 -0.475991 3.175969 17 1 0 3.151872 0.516429 2.675027 18 1 0 3.465766 2.045192 0.825335 19 1 0 2.537294 1.621013 -1.372901 20 1 0 2.395861 -0.828595 -2.356560 21 1 0 1.057475 -2.819057 -2.669250 22 1 0 -1.342372 -2.784830 -2.581143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.487982 1.443900 0.000000 4 C 3.089635 2.488573 1.342700 0.000000 5 C 1.462100 2.480393 3.013279 3.016758 0.000000 6 C 2.480393 3.583792 4.112917 4.099610 1.347500 7 C 3.013278 4.112873 4.877083 5.169867 2.487982 8 C 3.016718 4.099486 5.169778 5.733139 3.089635 9 C 2.481018 3.540595 4.851553 5.541173 3.067891 10 C 1.462846 2.433853 3.807609 4.520505 2.482252 11 C 2.482163 3.059309 3.076956 2.481504 1.462900 12 C 3.067784 3.053942 2.486902 1.446305 2.480982 13 H 3.461774 4.430385 5.808298 6.549995 4.108056 14 H 2.171822 2.771231 4.168202 4.927125 3.309076 15 H 2.108352 1.098400 2.154812 3.369319 3.461226 16 H 3.370423 2.148550 1.098100 2.104232 4.023684 17 H 4.166146 3.458804 2.105407 1.097800 4.027425 18 H 4.107982 4.057955 3.368402 2.154495 3.461814 19 H 3.309139 4.057847 4.153097 3.463782 2.172066 20 H 3.461227 4.488516 4.788570 4.492896 2.108352 21 H 4.023709 5.019922 5.624924 5.840916 3.370423 22 H 4.027349 4.999147 6.073368 6.714682 4.166127 6 7 8 9 10 6 C 0.000000 7 C 1.443900 0.000000 8 C 2.488573 1.342700 0.000000 9 C 3.053902 2.486645 1.445900 0.000000 10 C 3.059258 3.076732 2.481177 1.339500 0.000000 11 C 2.434019 3.807742 4.520517 4.401754 3.616118 12 C 3.540709 4.851674 5.541174 5.363721 4.401705 13 H 4.057914 3.368185 2.154172 1.097800 2.103988 14 H 4.057706 4.152859 3.463488 2.115649 1.097500 15 H 4.488482 4.788466 4.492696 3.720281 2.623671 16 H 5.019930 5.624875 5.840770 5.545983 4.555752 17 H 4.999351 6.073546 6.714746 6.600422 5.600537 18 H 4.430567 5.808475 6.550045 6.356057 5.376015 19 H 2.771551 4.168483 4.927316 4.830333 4.175424 20 H 1.098400 2.154812 3.369319 4.056223 4.097909 21 H 2.148550 1.098100 2.104232 3.457692 4.153898 22 H 3.458807 2.105407 1.097800 2.152571 3.365781 11 12 13 14 15 11 C 0.000000 12 C 1.339500 0.000000 13 H 5.375979 6.355976 0.000000 14 H 4.175162 4.830020 2.423738 0.000000 15 H 4.097925 4.056250 4.418747 2.643143 0.000000 16 H 4.154143 3.458011 6.455170 4.856067 2.418882 17 H 3.366169 2.153037 7.619093 5.993370 4.225103 18 H 2.104055 1.097800 7.315225 5.710987 4.994947 19 H 1.097500 2.115547 5.711223 4.674711 5.046912 20 H 2.623907 3.720471 4.994921 5.046800 5.464410 21 H 4.555970 5.546210 4.224548 5.232621 5.711153 22 H 5.600562 6.600422 2.419683 4.240366 5.262536 16 17 18 19 20 16 H 0.000000 17 H 2.401708 0.000000 18 H 4.224837 2.420125 0.000000 19 H 5.232869 4.240700 2.423681 0.000000 20 H 5.711228 5.262843 4.419028 2.643514 0.000000 21 H 6.297439 6.638770 6.455456 4.856398 2.418882 22 H 6.638506 7.663150 7.619147 5.993589 4.225125 21 22 21 H 0.000000 22 H 2.401708 0.000000 Stoichiometry C12H10 Framework group C1[X(C12H10)] Deg. of freedom 60 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 -0.059446 -0.728549 0.254139 2 6 0 0.881759 -1.559916 -0.234449 3 6 0 2.141477 -1.166432 -0.820222 4 6 0 2.865430 -0.081273 -0.502155 5 6 0 0.059521 0.728703 0.253917 6 6 0 -0.881798 1.559929 -0.234691 7 6 0 -2.141564 1.166269 -0.820242 8 6 0 -2.865409 0.081117 -0.501906 9 6 0 -2.522258 -0.911318 0.492050 10 6 0 -1.281839 -1.275060 0.843207 11 6 0 1.281854 1.275192 0.843262 12 6 0 2.522271 0.911383 0.492166 13 1 0 -3.377921 -1.402630 0.973316 14 1 0 -1.129344 -2.046189 1.609113 15 1 0 0.695727 -2.642112 -0.207531 16 1 0 2.537222 -1.864658 -1.569681 17 1 0 3.830818 0.077134 -1.000249 18 1 0 3.378013 1.402699 0.973288 19 1 0 1.129550 2.046526 1.608999 20 1 0 -0.695831 2.642142 -0.207975 21 1 0 -2.537447 1.864347 -1.569767 22 1 0 -3.830772 -0.077521 -0.999975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547819 0.7784228 0.6450344 Standard basis: 4-31G** (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 382 primitive gaussians, 230 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 618.9119084547 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) 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) The electronic state of the initial guess is 1-A. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -459.698620328 A.U. after 16 cycles Convg = 0.4408D-08 -V/T = 2.0073 ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 13 230 NBasis= 230 NAE= 41 NBE= 41 NFC= 12 NFV= 0 NROrb= 218 NOA= 29 NOB= 29 NVA= 189 NVB= 189 Disk-based method using ON**2 memory for 29 occupieds at a time. Estimated scratch disk usage= 610178890 words. Actual scratch disk usage= 562993482 words. JobTyp=1 Pass 1: I= 13 to 41 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7522450666D-01 E2= -0.2032080395D+00 alpha-beta T2 = 0.4214226027D+00 E2= -0.1174929015D+01 beta-beta T2 = 0.7522450666D-01 E2= -0.2032080395D+00 ANorm= 0.1253743042D+01 E2 = -0.1581345094D+01 EUMP2 = -0.46127996542131D+03 IDoAtm=1111111111111111111111 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. LinEq1: Iter= 0 NonCon= 1 RMS=3.62D-03 Max=7.45D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.64D-04 Max=2.31D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.46D-04 Max=1.28D-02 LinEq1: Iter= 3 NonCon= 1 RMS=1.58D-04 Max=5.83D-03 LinEq1: Iter= 4 NonCon= 1 RMS=5.33D-05 Max=1.02D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.48D-05 Max=4.09D-04 LinEq1: Iter= 6 NonCon= 1 RMS=5.73D-06 Max=2.32D-04 LinEq1: Iter= 7 NonCon= 1 RMS=1.91D-06 Max=6.79D-05 LinEq1: Iter= 8 NonCon= 1 RMS=5.89D-07 Max=1.26D-05 LinEq1: Iter= 9 NonCon= 1 RMS=3.00D-07 Max=7.98D-06 LinEq1: Iter= 10 NonCon= 1 RMS=8.03D-08 Max=1.19D-06 LinEq1: Iter= 11 NonCon= 1 RMS=2.06D-08 Max=3.40D-07 LinEq1: Iter= 12 NonCon= 1 RMS=5.47D-09 Max=9.24D-08 LinEq1: Iter= 13 NonCon= 1 RMS=1.44D-09 Max=3.42D-08 LinEq1: Iter= 14 NonCon= 1 RMS=3.91D-10 Max=7.04D-09 LinEq1: Iter= 15 NonCon= 1 RMS=1.11D-10 Max=2.41D-09 LinEq1: Iter= 16 NonCon= 0 RMS=2.49D-11 Max=3.46D-10 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.22931 -11.22856 -11.22107 -11.22106 -11.21951 Alpha occ. eigenvalues -- -11.21950 -11.21921 -11.21918 -11.21616 -11.21613 Alpha occ. eigenvalues -- -11.21278 -11.21277 -1.15563 -1.09935 -1.06251 Alpha occ. eigenvalues -- -1.03970 -1.01277 -0.92987 -0.88257 -0.84451 Alpha occ. eigenvalues -- -0.79602 -0.72143 -0.71398 -0.68571 -0.65855 Alpha occ. eigenvalues -- -0.64682 -0.61134 -0.60187 -0.58824 -0.57189 Alpha occ. eigenvalues -- -0.54470 -0.52649 -0.51785 -0.49769 -0.45850 Alpha occ. eigenvalues -- -0.45160 -0.43403 -0.37818 -0.34953 -0.33049 Alpha occ. eigenvalues -- -0.25650 Alpha virt. eigenvalues -- 0.09186 0.11692 0.16056 0.23311 0.24658 Alpha virt. eigenvalues -- 0.24975 0.26198 0.29281 0.29616 0.30853 Alpha virt. eigenvalues -- 0.32191 0.33176 0.34279 0.34875 0.35315 Alpha virt. eigenvalues -- 0.35928 0.44402 0.44578 0.50859 0.53172 Alpha virt. eigenvalues -- 0.53669 0.56309 0.58363 0.61829 0.62633 Alpha virt. eigenvalues -- 0.65287 0.68464 0.72746 0.75278 0.77630 Alpha virt. eigenvalues -- 0.78543 0.80761 0.81335 0.83816 0.84295 Alpha virt. eigenvalues -- 0.85300 0.85355 0.87906 0.88824 0.90011 Alpha virt. eigenvalues -- 0.91377 0.92551 0.94086 0.94413 0.95824 Alpha virt. eigenvalues -- 0.97337 0.97622 1.00860 1.02367 1.02623 Alpha virt. eigenvalues -- 1.05577 1.07963 1.09589 1.10416 1.12232 Alpha virt. eigenvalues -- 1.12648 1.12743 1.13107 1.13634 1.14264 Alpha virt. eigenvalues -- 1.18017 1.18224 1.18494 1.19060 1.22017 Alpha virt. eigenvalues -- 1.26834 1.28885 1.29043 1.32169 1.34982 Alpha virt. eigenvalues -- 1.35749 1.35759 1.37898 1.39134 1.42198 Alpha virt. eigenvalues -- 1.45608 1.47034 1.49731 1.51987 1.53148 Alpha virt. eigenvalues -- 1.54220 1.58809 1.60619 1.64279 1.65531 Alpha virt. eigenvalues -- 1.70424 1.70717 1.73577 1.75747 1.78829 Alpha virt. eigenvalues -- 1.79731 1.80243 1.85425 1.86893 1.88420 Alpha virt. eigenvalues -- 2.01925 2.03439 2.03733 2.05423 2.07153 Alpha virt. eigenvalues -- 2.12703 2.13807 2.17353 2.17854 2.18005 Alpha virt. eigenvalues -- 2.19191 2.22337 2.24865 2.25023 2.26824 Alpha virt. eigenvalues -- 2.28753 2.29129 2.30617 2.31300 2.33251 Alpha virt. eigenvalues -- 2.34769 2.38781 2.39466 2.43759 2.44523 Alpha virt. eigenvalues -- 2.49212 2.54780 2.55188 2.57495 2.62933 Alpha virt. eigenvalues -- 2.63628 2.66163 2.70188 2.70224 2.71869 Alpha virt. eigenvalues -- 2.72790 2.73937 2.74984 2.76380 2.79092 Alpha virt. eigenvalues -- 2.79849 2.80547 2.83150 2.83338 2.84484 Alpha virt. eigenvalues -- 2.86247 2.89420 2.91613 2.91630 2.92747 Alpha virt. eigenvalues -- 2.95064 2.95201 2.95869 2.96711 3.00014 Alpha virt. eigenvalues -- 3.00089 3.02463 3.03804 3.06181 3.11374 Alpha virt. eigenvalues -- 3.13803 3.19228 3.24275 3.30692 3.38748 Alpha virt. eigenvalues -- 3.40067 3.42420 3.49621 3.51754 3.54103 Alpha virt. eigenvalues -- 3.59722 3.60783 3.62698 3.63370 3.64155 Alpha virt. eigenvalues -- 3.70083 3.75150 3.75536 3.93478 3.97279 Alpha virt. eigenvalues -- 4.12652 4.13325 4.34616 4.38897 4.49266 Alpha virt. eigenvalues -- 4.51185 4.52993 4.54831 4.69231 4.70407 Alpha virt. eigenvalues -- 4.78372 4.96920 5.04308 5.07801 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.861263 0.652733 -0.056085 -0.003841 0.387477 -0.047011 2 C 0.652733 4.874914 0.413224 -0.054228 -0.047016 0.000054 3 C -0.056085 0.413224 4.837445 0.646276 -0.002285 0.000362 4 C -0.003841 -0.054228 0.646276 4.864478 -0.000390 0.000766 5 C 0.387477 -0.047016 -0.002285 -0.000390 4.861191 0.652750 6 C -0.047011 0.000054 0.000362 0.000766 0.652750 4.874868 7 C -0.002283 0.000362 -0.000048 -0.000023 -0.056089 0.413228 8 C -0.000394 0.000767 -0.000023 -0.000002 -0.003838 -0.054230 9 C -0.066037 -0.001001 -0.000043 0.000005 -0.002820 -0.007180 10 C 0.384505 -0.052663 0.002703 -0.000009 -0.031476 -0.003356 11 C -0.031487 -0.003361 -0.004452 -0.058161 0.384475 -0.052627 12 C -0.002821 -0.007180 -0.052191 0.411876 -0.066040 -0.000996 13 H 0.002934 -0.000057 0.000001 0.000000 -0.000026 -0.000042 14 H -0.038114 -0.004136 -0.000070 0.000008 0.004045 0.000085 15 H -0.037631 0.402405 -0.034058 0.002360 0.002745 -0.000069 16 H 0.002331 -0.037824 0.402109 -0.032098 -0.000009 0.000015 17 H -0.000008 0.002737 -0.031253 0.402317 0.000023 0.000013 18 H -0.000026 -0.000042 0.002219 -0.037583 0.002933 -0.000057 19 H 0.004044 0.000085 -0.000083 0.002890 -0.038095 -0.004132 20 H 0.002745 -0.000069 -0.000020 -0.000011 -0.037626 0.402401 21 H -0.000009 0.000015 0.000000 0.000000 0.002331 -0.037824 22 H 0.000023 0.000013 0.000000 0.000000 -0.000008 0.002737 7 8 9 10 11 12 1 C -0.002283 -0.000394 -0.066037 0.384505 -0.031487 -0.002821 2 C 0.000362 0.000767 -0.001001 -0.052663 -0.003361 -0.007180 3 C -0.000048 -0.000023 -0.000043 0.002703 -0.004452 -0.052191 4 C -0.000023 -0.000002 0.000005 -0.000009 -0.058161 0.411876 5 C -0.056089 -0.003838 -0.002820 -0.031476 0.384475 -0.066040 6 C 0.413228 -0.054230 -0.007180 -0.003356 -0.052627 -0.000996 7 C 4.837472 0.646289 -0.052203 -0.004462 0.002703 -0.000043 8 C 0.646289 4.864389 0.411931 -0.058186 -0.000009 0.000005 9 C -0.052203 0.411931 4.863806 0.642295 -0.000021 -0.000007 10 C -0.004462 -0.058186 0.642295 4.871808 0.003719 -0.000021 11 C 0.002703 -0.000009 -0.000021 0.003719 4.871836 0.642277 12 C -0.000043 0.000005 -0.000007 -0.000021 0.642277 4.863853 13 H 0.002221 -0.037596 0.399921 -0.029859 0.000003 0.000000 14 H -0.000083 0.002891 -0.033932 0.401884 -0.000238 0.000001 15 H -0.000020 -0.000011 0.000399 -0.001243 -0.000072 -0.000058 16 H 0.000000 0.000000 0.000003 -0.000064 -0.000034 0.002743 17 H 0.000000 0.000000 0.000000 0.000002 0.002503 -0.038542 18 H 0.000001 0.000000 0.000000 0.000003 -0.029861 0.399912 19 H -0.000069 0.000008 0.000001 -0.000238 0.401888 -0.033947 20 H -0.034059 0.002360 -0.000058 -0.000072 -0.001243 0.000398 21 H 0.402110 -0.032094 0.002744 -0.000034 -0.000064 0.000003 22 H -0.031248 0.402323 -0.038574 0.002507 0.000002 0.000000 13 14 15 16 17 18 1 C 0.002934 -0.038114 -0.037631 0.002331 -0.000008 -0.000026 2 C -0.000057 -0.004136 0.402405 -0.037824 0.002737 -0.000042 3 C 0.000001 -0.000070 -0.034058 0.402109 -0.031253 0.002219 4 C 0.000000 0.000008 0.002360 -0.032098 0.402317 -0.037583 5 C -0.000026 0.004045 0.002745 -0.000009 0.000023 0.002933 6 C -0.000042 0.000085 -0.000069 0.000015 0.000013 -0.000057 7 C 0.002221 -0.000083 -0.000020 0.000000 0.000000 0.000001 8 C -0.037596 0.002891 -0.000011 0.000000 0.000000 0.000000 9 C 0.399921 -0.033932 0.000399 0.000003 0.000000 0.000000 10 C -0.029859 0.401884 -0.001243 -0.000064 0.000002 0.000003 11 C 0.000003 -0.000238 -0.000072 -0.000034 0.002503 -0.029861 12 C 0.000000 0.000001 -0.000058 0.002743 -0.038542 0.399912 13 H 0.535844 -0.004147 -0.000023 0.000000 0.000000 0.000000 14 H -0.004147 0.529971 0.001620 -0.000004 0.000000 0.000000 15 H -0.000023 0.001620 0.535374 -0.002502 -0.000112 0.000004 16 H 0.000000 -0.000004 -0.002502 0.537980 -0.004682 -0.000114 17 H 0.000000 0.000000 -0.000112 -0.004682 0.538762 -0.002359 18 H 0.000000 0.000000 0.000004 -0.000114 -0.002359 0.535829 19 H 0.000000 0.000006 0.000005 0.000004 -0.000100 -0.004147 20 H 0.000004 0.000005 0.000002 0.000000 -0.000001 -0.000023 21 H -0.000114 0.000004 0.000000 0.000000 0.000000 0.000000 22 H -0.002369 -0.000100 -0.000001 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.004044 0.002745 -0.000009 0.000023 2 C 0.000085 -0.000069 0.000015 0.000013 3 C -0.000083 -0.000020 0.000000 0.000000 4 C 0.002890 -0.000011 0.000000 0.000000 5 C -0.038095 -0.037626 0.002331 -0.000008 6 C -0.004132 0.402401 -0.037824 0.002737 7 C -0.000069 -0.034059 0.402110 -0.031248 8 C 0.000008 0.002360 -0.032094 0.402323 9 C 0.000001 -0.000058 0.002744 -0.038574 10 C -0.000238 -0.000072 -0.000034 0.002507 11 C 0.401888 -0.001243 -0.000064 0.000002 12 C -0.033947 0.000398 0.000003 0.000000 13 H 0.000000 0.000004 -0.000114 -0.002369 14 H 0.000006 0.000005 0.000004 -0.000100 15 H 0.000005 0.000002 0.000000 -0.000001 16 H 0.000004 0.000000 0.000000 0.000000 17 H -0.000100 -0.000001 0.000000 0.000000 18 H -0.004147 -0.000023 0.000000 0.000000 19 H 0.529959 0.001619 -0.000004 0.000000 20 H 0.001619 0.535369 -0.002502 -0.000112 21 H -0.000004 -0.002502 0.537973 -0.004683 22 H 0.000000 -0.000112 -0.004683 0.538802 Mulliken atomic charges: 1 1 C -0.012310 2 C -0.139731 3 C -0.123728 4 C -0.144629 5 C -0.012251 6 C -0.139754 7 C -0.123754 8 C -0.144577 9 C -0.119228 10 C -0.127740 11 C -0.127774 12 C -0.119222 13 H 0.133307 14 H 0.140303 15 H 0.130887 16 H 0.132147 17 H 0.130703 18 H 0.133311 19 H 0.140306 20 H 0.130893 21 H 0.132151 22 H 0.130690 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012310 2 C -0.008844 3 C 0.008419 4 C -0.013926 5 C -0.012251 6 C -0.008861 7 C 0.008397 8 C -0.013887 9 C 0.014079 10 C 0.012562 11 C 0.012532 12 C 0.014089 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1863.8037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0001 Z= 0.1705 Tot= 0.1705 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.7843 YY= -65.2945 ZZ= -70.7844 XY= 1.1094 XZ= -0.0001 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8368 YY= 1.3266 ZZ= -4.1634 XY= 1.1094 XZ= -0.0001 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0045 YYY= 0.0018 ZZZ= 0.5532 XYY= 0.0017 XXY= -0.0001 XXZ= -8.7932 XZZ= -0.0010 YZZ= -0.0003 YYZ= 1.4272 XYZ= 12.2090 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1575.0599 YYYY= -600.9438 ZZZZ= -262.8348 XXXY= 49.3964 XXXZ= -0.0082 YYYX= -14.5230 YYYZ= 0.0033 ZZZX= -0.0006 ZZZY= -0.0002 XXYY= -388.0963 XXZZ= -316.8747 YYZZ= -135.2883 XXYZ= 0.0060 YYXZ= 0.0040 ZZXY= -1.8753 N-N= 6.189119084547D+02 E-N=-2.305578093847D+03 KE= 4.563641744663D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005175969 -0.006103281 -0.003563363 2 6 -0.000908860 0.002151549 0.016818193 3 6 -0.015333054 -0.011651065 0.011083901 4 6 0.021517526 0.003530043 0.002918202 5 6 0.006573234 0.000817409 0.005697313 6 6 0.002794796 -0.009253758 -0.013953646 7 6 0.020525540 -0.007949492 -0.003194415 8 6 -0.019983319 -0.009143043 -0.000813106 9 6 -0.010310653 -0.006563605 -0.013588254 10 6 -0.006084068 0.019937593 0.006661439 11 6 -0.001968768 0.010643211 -0.018953979 12 6 0.009573814 0.009053530 0.012748605 13 1 0.006565528 0.000165411 0.006685515 14 1 0.002555751 -0.006600573 -0.005081948 15 1 0.006011291 -0.001629974 -0.006810109 16 1 0.003027712 0.006401619 -0.006459825 17 1 -0.008670786 0.000629498 -0.004075556 18 1 -0.004751410 -0.007074069 -0.003900423 19 1 -0.000342980 -0.001900609 0.008486150 20 1 -0.005806878 0.000857933 0.007120941 21 1 -0.006543120 0.006920586 0.001098108 22 1 0.006734669 0.006761086 0.001076257 ------------------------------------------------------------------- Cartesian Forces: Max 0.021517526 RMS 0.008856478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013695751 RMS 0.004449640 Search for a local minimum. Step number 1 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.01629 0.01777 0.01803 0.01911 0.02004 Eigenvalues --- 0.02025 0.02106 0.02155 0.02185 0.02246 Eigenvalues --- 0.02247 0.02277 0.02281 0.02449 0.02510 Eigenvalues --- 0.02617 0.02676 0.03131 0.03527 0.15986 Eigenvalues --- 0.15986 0.15992 0.15993 0.15996 0.15997 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.18787 Eigenvalues --- 0.20645 0.20685 0.21495 0.22084 0.22226 Eigenvalues --- 0.22784 0.23378 0.33783 0.33860 0.33860 Eigenvalues --- 0.33893 0.33893 0.33927 0.33927 0.33927 Eigenvalues --- 0.33927 0.33960 0.33960 0.35081 0.35393 Eigenvalues --- 0.36690 0.37262 0.38335 0.38532 0.52604 Eigenvalues --- 0.52936 0.54697 0.54698 0.56619 0.56636 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.44340826D-03 EMin= 1.62945134D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04183052 RMS(Int)= 0.00083667 Iteration 2 RMS(Cart)= 0.00111746 RMS(Int)= 0.00016771 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00016771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54641 0.01198 0.00000 0.02110 0.02118 2.56759 R2 2.76297 0.00736 0.00000 0.01722 0.01730 2.78027 R3 2.76438 0.00877 0.00000 0.02256 0.02256 2.78693 R4 2.72858 0.00112 0.00000 0.00366 0.00371 2.73229 R5 2.07568 -0.00853 0.00000 -0.02464 -0.02464 2.05103 R6 2.53734 0.01369 0.00000 0.02468 0.02466 2.56200 R7 2.07511 -0.00893 0.00000 -0.02579 -0.02579 2.04932 R8 2.73312 0.00176 0.00000 0.00501 0.00494 2.73806 R9 2.07454 -0.00910 0.00000 -0.02626 -0.02626 2.04828 R10 2.54641 0.01198 0.00000 0.02110 0.02118 2.56758 R11 2.76448 0.00872 0.00000 0.02246 0.02245 2.78693 R12 2.72858 0.00113 0.00000 0.00366 0.00371 2.73228 R13 2.07568 -0.00853 0.00000 -0.02464 -0.02464 2.05104 R14 2.53734 0.01370 0.00000 0.02471 0.02469 2.56202 R15 2.07511 -0.00893 0.00000 -0.02579 -0.02579 2.04932 R16 2.73236 0.00203 0.00000 0.00572 0.00564 2.73800 R17 2.07454 -0.00910 0.00000 -0.02624 -0.02624 2.04830 R18 2.53129 0.01157 0.00000 0.01977 0.01970 2.55098 R19 2.07454 -0.00876 0.00000 -0.02526 -0.02526 2.04928 R20 2.07397 -0.00778 0.00000 -0.02241 -0.02241 2.05156 R21 2.53129 0.01156 0.00000 0.01974 0.01967 2.55096 R22 2.07397 -0.00778 0.00000 -0.02242 -0.02242 2.05155 R23 2.07454 -0.00876 0.00000 -0.02527 -0.02527 2.04927 A1 2.16281 -0.00203 0.00000 -0.00957 -0.00982 2.15300 A2 2.09345 0.00301 0.00000 0.01441 0.01389 2.10734 A3 2.02685 -0.00099 0.00000 -0.00538 -0.00566 2.02119 A4 2.19981 0.00306 0.00000 0.01372 0.01388 2.21369 A5 2.07223 -0.00473 0.00000 -0.02596 -0.02604 2.04619 A6 2.01108 0.00167 0.00000 0.01228 0.01219 2.02327 A7 2.20749 -0.00068 0.00000 -0.00044 -0.00054 2.20696 A8 2.00207 0.00309 0.00000 0.01615 0.01596 2.01803 A9 2.07288 -0.00243 0.00000 -0.01687 -0.01704 2.05583 A10 2.20139 -0.00100 0.00000 -0.00241 -0.00274 2.19865 A11 2.07520 -0.00204 0.00000 -0.01461 -0.01481 2.06039 A12 2.00594 0.00300 0.00000 0.01562 0.01540 2.02134 A13 2.16281 -0.00200 0.00000 -0.00954 -0.00979 2.15302 A14 2.02668 -0.00099 0.00000 -0.00528 -0.00555 2.02113 A15 2.09362 0.00297 0.00000 0.01426 0.01375 2.10737 A16 2.19981 0.00308 0.00000 0.01373 0.01389 2.21370 A17 2.07223 -0.00474 0.00000 -0.02596 -0.02605 2.04618 A18 2.01108 0.00166 0.00000 0.01227 0.01219 2.02327 A19 2.20749 -0.00068 0.00000 -0.00047 -0.00057 2.20692 A20 2.00207 0.00309 0.00000 0.01616 0.01598 2.01804 A21 2.07288 -0.00243 0.00000 -0.01686 -0.01703 2.05585 A22 2.20156 -0.00104 0.00000 -0.00252 -0.00285 2.19871 A23 2.07520 -0.00204 0.00000 -0.01470 -0.01490 2.06030 A24 2.00578 0.00304 0.00000 0.01583 0.01561 2.02139 A25 2.19737 0.00132 0.00000 0.00574 0.00566 2.20303 A26 2.00818 0.00208 0.00000 0.01350 0.01354 2.02171 A27 2.07753 -0.00340 0.00000 -0.01927 -0.01923 2.05829 A28 2.17341 -0.00013 0.00000 -0.00331 -0.00337 2.17005 A29 2.01242 0.00411 0.00000 0.02563 0.02558 2.03800 A30 2.09719 -0.00398 0.00000 -0.02262 -0.02266 2.07453 A31 2.17328 -0.00013 0.00000 -0.00319 -0.00325 2.17004 A32 2.01271 0.00407 0.00000 0.02539 0.02534 2.03805 A33 2.09702 -0.00395 0.00000 -0.02250 -0.02253 2.07448 A34 2.19731 0.00133 0.00000 0.00578 0.00570 2.20301 A35 2.00812 0.00207 0.00000 0.01347 0.01351 2.02163 A36 2.07764 -0.00340 0.00000 -0.01928 -0.01924 2.05840 D1 0.00681 0.00025 0.00000 0.00368 0.00363 0.01043 D2 -3.12239 0.00013 0.00000 0.00008 0.00010 -3.12230 D3 -3.12161 0.00177 0.00000 0.05491 0.05494 -3.06668 D4 0.03237 0.00164 0.00000 0.05131 0.05141 0.08378 D5 2.23716 0.00128 0.00000 0.04544 0.04489 2.28206 D6 -0.91769 -0.00013 0.00000 -0.00345 -0.00353 -0.92123 D7 -0.91714 -0.00015 0.00000 -0.00387 -0.00395 -0.92109 D8 2.21118 -0.00157 0.00000 -0.05275 -0.05237 2.15881 D9 -2.22846 -0.00027 0.00000 -0.01981 -0.01986 -2.24832 D10 0.89359 -0.00082 0.00000 -0.03806 -0.03834 0.85525 D11 0.92531 0.00114 0.00000 0.02758 0.02778 0.95309 D12 -2.23582 0.00059 0.00000 0.00934 0.00930 -2.22652 D13 0.53983 -0.00031 0.00000 -0.01661 -0.01641 0.52342 D14 -2.64417 -0.00124 0.00000 -0.04984 -0.04994 -2.69411 D15 -2.61377 -0.00023 0.00000 -0.01337 -0.01316 -2.62694 D16 0.48541 -0.00116 0.00000 -0.04659 -0.04669 0.43872 D17 -0.00208 0.00060 0.00000 0.01521 0.01522 0.01314 D18 3.09831 -0.00051 0.00000 -0.02795 -0.02765 3.07065 D19 -3.09972 0.00144 0.00000 0.04891 0.04866 -3.05105 D20 0.00067 0.00032 0.00000 0.00575 0.00579 0.00646 D21 -0.53335 0.00036 0.00000 0.01469 0.01450 -0.51885 D22 2.62474 0.00050 0.00000 0.01688 0.01668 2.64143 D23 2.64802 0.00154 0.00000 0.05697 0.05714 2.70517 D24 -0.47707 0.00168 0.00000 0.05916 0.05932 -0.41774 D25 0.00663 0.00024 0.00000 0.00378 0.00373 0.01036 D26 -3.12257 0.00013 0.00000 0.00025 0.00027 -3.12230 D27 -3.12121 0.00174 0.00000 0.05459 0.05461 -3.06661 D28 0.03277 0.00162 0.00000 0.05106 0.05114 0.08391 D29 0.92572 0.00114 0.00000 0.02731 0.02751 0.95323 D30 -2.23577 0.00059 0.00000 0.00936 0.00933 -2.22644 D31 -2.22857 -0.00025 0.00000 -0.01969 -0.01974 -2.24831 D32 0.89312 -0.00080 0.00000 -0.03764 -0.03792 0.85520 D33 0.53983 -0.00031 0.00000 -0.01653 -0.01633 0.52350 D34 -2.64417 -0.00123 0.00000 -0.04987 -0.04997 -2.69415 D35 -2.61377 -0.00024 0.00000 -0.01335 -0.01315 -2.62692 D36 0.48541 -0.00117 0.00000 -0.04669 -0.04679 0.43862 D37 -0.00227 0.00061 0.00000 0.01523 0.01524 0.01297 D38 3.09848 -0.00052 0.00000 -0.02814 -0.02784 3.07065 D39 -3.09991 0.00144 0.00000 0.04905 0.04880 -3.05111 D40 0.00084 0.00032 0.00000 0.00568 0.00573 0.00657 D41 -0.53302 0.00036 0.00000 0.01453 0.01435 -0.51868 D42 2.62480 0.00051 0.00000 0.01699 0.01679 2.64159 D43 2.64799 0.00155 0.00000 0.05701 0.05719 2.70519 D44 -0.47737 0.00169 0.00000 0.05947 0.05964 -0.41773 D45 -0.01467 -0.00092 0.00000 -0.03506 -0.03502 -0.04970 D46 -3.13583 -0.00043 0.00000 -0.01650 -0.01669 3.13066 D47 3.11010 -0.00103 0.00000 -0.03733 -0.03723 3.07287 D48 -0.01106 -0.00053 0.00000 -0.01877 -0.01890 -0.02996 D49 -0.01466 -0.00092 0.00000 -0.03506 -0.03502 -0.04968 D50 3.10983 -0.00102 0.00000 -0.03704 -0.03695 3.07287 D51 -3.13546 -0.00043 0.00000 -0.01682 -0.01700 3.13073 D52 -0.01097 -0.00053 0.00000 -0.01881 -0.01894 -0.02990 Item Value Threshold Converged? Maximum Force 0.013696 0.000450 NO RMS Force 0.004450 0.000300 NO Maximum Displacement 0.175732 0.001800 NO RMS Displacement 0.041214 0.001200 NO Predicted change in Energy=-4.013509D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005368 -0.041670 0.016711 2 6 0 0.013952 -0.017488 1.375178 3 6 0 1.176442 0.018155 2.234171 4 6 0 2.375850 0.579378 1.943471 5 6 0 1.229073 -0.047423 -0.800051 6 6 0 1.445403 -0.923758 -1.815590 7 6 0 0.547315 -1.961123 -2.271475 8 6 0 -0.807108 -1.935019 -2.217166 9 6 0 -1.617559 -0.849815 -1.702605 10 6 0 -1.264831 0.017673 -0.730321 11 6 0 2.201226 1.022265 -0.507366 12 6 0 2.718176 1.267622 0.715261 13 1 0 -2.604897 -0.748995 -2.139632 14 1 0 -1.965097 0.795971 -0.443111 15 1 0 -0.947563 -0.034051 1.878391 16 1 0 1.037024 -0.389911 3.229201 17 1 0 3.135874 0.586726 2.716231 18 1 0 3.475178 2.039329 0.801276 19 1 0 2.538227 1.620321 -1.348414 20 1 0 2.392066 -0.850861 -2.341444 21 1 0 1.017478 -2.806184 -2.762243 22 1 0 -1.350951 -2.761223 -2.660442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358709 0.000000 3 C 2.508410 1.445864 0.000000 4 C 3.117256 2.501553 1.355750 0.000000 5 C 1.471253 2.491793 3.035387 3.038895 0.000000 6 C 2.491807 3.612669 4.166546 4.153996 1.358706 7 C 3.035424 4.166566 4.961269 5.250090 2.508413 8 C 3.038929 4.154034 5.250120 5.810706 3.117253 9 C 2.498607 3.581528 4.904897 5.593190 3.092208 10 C 1.474782 2.463665 3.840315 4.551838 2.495728 11 C 2.495677 3.067446 3.094260 2.496646 1.474780 12 C 3.092175 3.065913 2.499040 1.448919 2.498587 13 H 3.458844 4.443800 5.832426 6.576027 4.121408 14 H 2.189935 2.807939 4.200251 4.958478 3.322867 15 H 2.091408 1.085361 2.154229 3.380178 3.451373 16 H 3.392002 2.150065 1.084453 2.094057 4.048339 17 H 4.181191 3.451072 2.096432 1.083905 4.049972 18 H 4.121369 4.066933 3.379722 2.155131 3.458868 19 H 3.322824 4.058613 4.154072 3.456362 2.189967 20 H 3.451379 4.490348 4.813439 4.517338 2.091402 21 H 4.048393 5.089415 5.741630 5.954070 3.392011 22 H 4.050027 5.067274 6.170081 6.800343 4.181183 6 7 8 9 10 6 C 0.000000 7 C 1.445862 0.000000 8 C 2.501543 1.355763 0.000000 9 C 3.065937 2.499059 1.448886 0.000000 10 C 3.067486 3.094295 2.496642 1.349922 0.000000 11 C 2.463681 3.840326 4.551814 4.417736 3.615586 12 C 3.581523 4.904898 5.593180 5.397056 4.417739 13 H 4.066998 3.379805 2.155159 1.084432 2.090386 14 H 4.058655 4.154119 3.456373 2.101362 1.085639 15 H 4.490363 4.813487 4.517410 3.733350 2.628443 16 H 5.089369 5.741599 5.954082 5.619700 4.598094 17 H 5.067214 6.170039 6.800346 6.647171 5.618607 18 H 4.443856 5.832478 6.576048 6.368088 5.375924 19 H 2.807999 4.200299 4.958471 4.847430 4.172981 20 H 1.085361 2.154224 3.380171 4.060198 4.089372 21 H 2.150070 1.084451 2.094075 3.448714 4.160746 22 H 3.451036 2.096395 1.083915 2.154533 3.384531 11 12 13 14 15 11 C 0.000000 12 C 1.349909 0.000000 13 H 5.375915 6.368065 0.000000 14 H 4.172958 4.847404 2.382110 0.000000 15 H 4.089316 4.060156 4.404816 2.667149 0.000000 16 H 4.160713 3.448707 6.497453 4.889266 2.426914 17 H 3.384500 2.154524 7.636753 6.003760 4.214474 18 H 2.090435 1.084427 7.306914 5.717607 5.001971 19 H 1.085635 2.101318 5.717639 4.666803 5.029906 20 H 2.628472 3.733332 5.002074 5.029970 5.443098 21 H 4.598125 5.619725 4.212039 5.220120 5.751660 22 H 5.618583 6.647162 2.427486 4.236433 5.310479 16 17 18 19 20 16 H 0.000000 17 H 2.371102 0.000000 18 H 4.211961 2.427393 0.000000 19 H 5.220077 4.236372 2.382145 0.000000 20 H 5.751582 5.310366 4.404886 2.667248 0.000000 21 H 6.460353 6.783297 6.497535 4.889329 2.426902 22 H 6.783320 7.762021 7.636774 6.003753 4.214430 21 22 21 H 0.000000 22 H 2.371042 0.000000 Stoichiometry C12H10 Framework group C1[X(C12H10)] Deg. of freedom 60 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 0.056617 0.733445 0.218221 2 6 0 -0.914466 1.557752 -0.254648 3 6 0 -2.190095 1.164901 -0.810492 4 6 0 -2.904727 0.059839 -0.484616 5 6 0 -0.056632 -0.733443 0.218195 6 6 0 0.914457 -1.557760 -0.254637 7 6 0 2.190093 -1.164937 -0.810482 8 6 0 2.904745 -0.059891 -0.484542 9 6 0 2.531087 0.935794 0.499460 10 6 0 1.273200 1.283419 0.844670 11 6 0 -1.273194 -1.283357 0.844731 12 6 0 -2.531074 -0.935768 0.499517 13 1 0 3.352050 1.453119 0.983596 14 1 0 1.129937 2.041610 1.608366 15 1 0 -0.718892 2.624889 -0.223383 16 1 0 -2.635217 1.868014 -1.505861 17 1 0 -3.880395 -0.068553 -0.938970 18 1 0 -3.352098 -1.452976 0.983661 19 1 0 -1.129969 -2.041511 1.608468 20 1 0 0.718852 -2.624893 -0.223399 21 1 0 2.635242 -1.868083 -1.505797 22 1 0 3.880418 0.068420 -0.938934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530841 0.7635724 0.6325373 Standard basis: 4-31G** (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 382 primitive gaussians, 230 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 615.5834878026 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -459.700587729 A.U. after 16 cycles Convg = 0.9039D-08 -V/T = 2.0076 ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 13 230 NBasis= 230 NAE= 41 NBE= 41 NFC= 12 NFV= 0 NROrb= 218 NOA= 29 NOB= 29 NVA= 189 NVB= 189 Disk-based method using ON**2 memory for 29 occupieds at a time. Estimated scratch disk usage= 605008906 words. Actual scratch disk usage= 557772810 words. JobTyp=1 Pass 1: I= 13 to 41 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7589442023D-01 E2= -0.2035877751D+00 alpha-beta T2 = 0.4240078408D+00 E2= -0.1176468293D+01 beta-beta T2 = 0.7589442023D-01 E2= -0.2035877751D+00 ANorm= 0.1255307405D+01 E2 = -0.1583643844D+01 EUMP2 = -0.46128423157224D+03 IDoAtm=1111111111111111111111 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. LinEq1: Iter= 0 NonCon= 1 RMS=3.65D-03 Max=7.63D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.76D-04 Max=2.40D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.58D-04 Max=1.32D-02 LinEq1: Iter= 3 NonCon= 1 RMS=1.67D-04 Max=6.45D-03 LinEq1: Iter= 4 NonCon= 1 RMS=5.49D-05 Max=9.81D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.54D-05 Max=4.69D-04 LinEq1: Iter= 6 NonCon= 1 RMS=5.32D-06 Max=1.54D-04 LinEq1: Iter= 7 NonCon= 1 RMS=1.56D-06 Max=4.40D-05 LinEq1: Iter= 8 NonCon= 1 RMS=5.04D-07 Max=1.32D-05 LinEq1: Iter= 9 NonCon= 1 RMS=3.00D-07 Max=1.25D-05 LinEq1: Iter= 10 NonCon= 1 RMS=8.03D-08 Max=1.36D-06 LinEq1: Iter= 11 NonCon= 1 RMS=2.02D-08 Max=2.94D-07 LinEq1: Iter= 12 NonCon= 1 RMS=5.56D-09 Max=1.05D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.51D-09 Max=3.41D-08 LinEq1: Iter= 14 NonCon= 1 RMS=4.01D-10 Max=7.09D-09 LinEq1: Iter= 15 NonCon= 1 RMS=1.08D-10 Max=2.32D-09 LinEq1: Iter= 16 NonCon= 0 RMS=2.65D-11 Max=3.60D-10 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002479835 -0.000450496 -0.000347269 2 6 0.004294876 0.001010962 0.003049592 3 6 -0.005919676 -0.001881411 -0.002272547 4 6 0.004186949 0.002231203 -0.003856819 5 6 0.002322008 0.001020157 0.000117005 6 6 -0.003708198 -0.003207724 -0.002163811 7 6 0.005651177 0.002863360 0.001883441 8 6 -0.005317584 0.002082164 0.002099738 9 6 0.002342241 -0.004678604 -0.002394591 10 6 0.002879319 0.003438100 0.002488405 11 6 -0.003585407 -0.000712764 -0.003589756 12 6 -0.000486313 -0.002375523 0.005260533 13 1 -0.000622394 0.000118072 0.001021462 14 1 -0.000230267 -0.000086703 -0.000932643 15 1 -0.000671705 -0.001383799 -0.000531085 16 1 0.000527205 0.001149249 0.000483281 17 1 -0.001060140 0.000473362 0.000990251 18 1 0.000679613 -0.000322886 -0.000947776 19 1 0.000075097 0.000653723 0.000698309 20 1 0.001096628 -0.000226923 0.001179169 21 1 -0.000877827 0.000174257 -0.001015394 22 1 0.000904233 0.000112224 -0.001219495 ------------------------------------------------------------------- Cartesian Forces: Max 0.005919676 RMS 0.002367140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003851314 RMS 0.001005760 Search for a local minimum. Step number 2 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.27D-03 DEPred=-4.01D-03 R= 1.06D+00 SS= 1.41D+00 RLast= 2.80D-01 DXNew= 5.0454D-01 8.3952D-01 Trust test= 1.06D+00 RLast= 2.80D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01649 0.01706 0.01772 0.01909 0.01974 Eigenvalues --- 0.02022 0.02080 0.02143 0.02190 0.02238 Eigenvalues --- 0.02239 0.02259 0.02264 0.02448 0.02459 Eigenvalues --- 0.02615 0.02690 0.03143 0.03549 0.14798 Eigenvalues --- 0.15950 0.15952 0.15973 0.15988 0.15992 Eigenvalues --- 0.15998 0.15998 0.15999 0.16002 0.18645 Eigenvalues --- 0.20508 0.20745 0.21500 0.22020 0.22232 Eigenvalues --- 0.22692 0.23281 0.33268 0.33860 0.33867 Eigenvalues --- 0.33893 0.33902 0.33917 0.33927 0.33927 Eigenvalues --- 0.33943 0.33960 0.33985 0.35107 0.35739 Eigenvalues --- 0.36710 0.37297 0.38351 0.42919 0.52616 Eigenvalues --- 0.53034 0.54038 0.54741 0.56179 0.56620 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.60293814D-04 EMin= 1.64938222D-02 Quartic linear search produced a step of 0.17205. Iteration 1 RMS(Cart)= 0.02574869 RMS(Int)= 0.00040297 Iteration 2 RMS(Cart)= 0.00047722 RMS(Int)= 0.00007609 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00007609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56759 0.00029 0.00364 -0.00121 0.00245 2.57004 R2 2.78027 0.00018 0.00298 -0.00138 0.00157 2.78184 R3 2.78693 -0.00233 0.00388 -0.00981 -0.00595 2.78099 R4 2.73229 -0.00385 0.00064 -0.01168 -0.01100 2.72129 R5 2.05103 0.00037 -0.00424 0.00338 -0.00086 2.05017 R6 2.56200 0.00236 0.00424 0.00304 0.00730 2.56930 R7 2.04932 -0.00006 -0.00444 0.00201 -0.00243 2.04689 R8 2.73806 -0.00324 0.00085 -0.00984 -0.00900 2.72906 R9 2.04828 -0.00003 -0.00452 0.00213 -0.00239 2.04589 R10 2.56758 0.00029 0.00364 -0.00121 0.00245 2.57003 R11 2.78693 -0.00233 0.00386 -0.00979 -0.00595 2.78098 R12 2.73228 -0.00385 0.00064 -0.01167 -0.01100 2.72129 R13 2.05104 0.00037 -0.00424 0.00338 -0.00086 2.05017 R14 2.56202 0.00234 0.00425 0.00301 0.00728 2.56930 R15 2.04932 -0.00006 -0.00444 0.00201 -0.00243 2.04689 R16 2.73800 -0.00323 0.00097 -0.00985 -0.00889 2.72911 R17 2.04830 -0.00004 -0.00451 0.00210 -0.00241 2.04589 R18 2.55098 0.00198 0.00339 0.00231 0.00567 2.55666 R19 2.04928 0.00017 -0.00435 0.00273 -0.00162 2.04766 R20 2.05156 -0.00016 -0.00386 0.00137 -0.00249 2.04907 R21 2.55096 0.00199 0.00338 0.00234 0.00569 2.55665 R22 2.05155 -0.00016 -0.00386 0.00138 -0.00248 2.04907 R23 2.04927 0.00017 -0.00435 0.00274 -0.00161 2.04766 A1 2.15300 0.00043 -0.00169 0.00368 0.00189 2.15489 A2 2.10734 0.00020 0.00239 -0.00124 0.00114 2.10848 A3 2.02119 -0.00064 -0.00097 -0.00252 -0.00361 2.01758 A4 2.21369 0.00035 0.00239 0.00267 0.00504 2.21873 A5 2.04619 -0.00101 -0.00448 -0.00573 -0.01022 2.03597 A6 2.02327 0.00066 0.00210 0.00299 0.00508 2.02836 A7 2.20696 -0.00003 -0.00009 0.00238 0.00220 2.20916 A8 2.01803 0.00088 0.00275 0.00326 0.00590 2.02393 A9 2.05583 -0.00087 -0.00293 -0.00670 -0.00973 2.04611 A10 2.19865 -0.00047 -0.00047 0.00047 -0.00021 2.19844 A11 2.06039 -0.00081 -0.00255 -0.00717 -0.00986 2.05053 A12 2.02134 0.00124 0.00265 0.00511 0.00760 2.02894 A13 2.15302 0.00043 -0.00168 0.00366 0.00188 2.15490 A14 2.02113 -0.00064 -0.00095 -0.00248 -0.00355 2.01757 A15 2.10737 0.00020 0.00237 -0.00125 0.00111 2.10848 A16 2.21370 0.00035 0.00239 0.00266 0.00503 2.21873 A17 2.04618 -0.00101 -0.00448 -0.00573 -0.01022 2.03597 A18 2.02327 0.00066 0.00210 0.00300 0.00509 2.02836 A19 2.20692 -0.00002 -0.00010 0.00242 0.00223 2.20915 A20 2.01804 0.00088 0.00275 0.00325 0.00590 2.02394 A21 2.05585 -0.00088 -0.00293 -0.00672 -0.00975 2.04610 A22 2.19871 -0.00048 -0.00049 0.00043 -0.00027 2.19844 A23 2.06030 -0.00080 -0.00256 -0.00708 -0.00978 2.05051 A24 2.02139 0.00124 0.00268 0.00506 0.00758 2.02896 A25 2.20303 0.00072 0.00097 0.00556 0.00644 2.20947 A26 2.02171 0.00048 0.00233 0.00190 0.00426 2.02597 A27 2.05829 -0.00119 -0.00331 -0.00730 -0.01058 2.04771 A28 2.17005 -0.00029 -0.00058 -0.00053 -0.00121 2.16884 A29 2.03800 0.00097 0.00440 0.00407 0.00850 2.04650 A30 2.07453 -0.00068 -0.00390 -0.00370 -0.00757 2.06697 A31 2.17004 -0.00030 -0.00056 -0.00054 -0.00120 2.16884 A32 2.03805 0.00097 0.00436 0.00404 0.00843 2.04648 A33 2.07448 -0.00067 -0.00388 -0.00366 -0.00750 2.06698 A34 2.20301 0.00072 0.00098 0.00558 0.00646 2.20947 A35 2.02163 0.00049 0.00232 0.00197 0.00433 2.02596 A36 2.05840 -0.00120 -0.00331 -0.00739 -0.01067 2.04773 D1 0.01043 0.00026 0.00062 0.01327 0.01389 0.02432 D2 -3.12230 0.00041 0.00002 0.02292 0.02291 -3.09939 D3 -3.06668 0.00046 0.00945 0.01495 0.02441 -3.04227 D4 0.08378 0.00060 0.00884 0.02459 0.03343 0.11720 D5 2.28206 0.00002 0.00772 0.00093 0.00853 2.29058 D6 -0.92123 -0.00014 -0.00061 -0.00057 -0.00120 -0.92243 D7 -0.92109 -0.00014 -0.00068 -0.00063 -0.00134 -0.92243 D8 2.15881 -0.00029 -0.00901 -0.00213 -0.01107 2.14774 D9 -2.24832 -0.00009 -0.00342 0.00554 0.00210 -2.24622 D10 0.85525 -0.00017 -0.00660 0.00078 -0.00589 0.84936 D11 0.95309 0.00006 0.00478 0.00687 0.01165 0.96474 D12 -2.22652 -0.00003 0.00160 0.00211 0.00365 -2.22287 D13 0.52342 -0.00040 -0.00282 -0.01994 -0.02268 0.50074 D14 -2.69411 -0.00077 -0.00859 -0.03719 -0.04583 -2.73994 D15 -2.62694 -0.00055 -0.00226 -0.02951 -0.03173 -2.65867 D16 0.43872 -0.00093 -0.00803 -0.04677 -0.05488 0.38384 D17 0.01314 0.00001 0.00262 0.00159 0.00419 0.01733 D18 3.07065 -0.00044 -0.00476 -0.02193 -0.02651 3.04414 D19 -3.05105 0.00032 0.00837 0.01878 0.02699 -3.02406 D20 0.00646 -0.00013 0.00100 -0.00474 -0.00371 0.00275 D21 -0.51885 0.00037 0.00249 0.02242 0.02486 -0.49399 D22 2.64143 0.00011 0.00287 0.01168 0.01443 2.65586 D23 2.70517 0.00089 0.00983 0.04600 0.05596 2.76113 D24 -0.41774 0.00063 0.01021 0.03526 0.04554 -0.37221 D25 0.01036 0.00027 0.00064 0.01334 0.01397 0.02433 D26 -3.12230 0.00041 0.00005 0.02292 0.02293 -3.09937 D27 -3.06661 0.00046 0.00939 0.01494 0.02434 -3.04227 D28 0.08391 0.00060 0.00880 0.02452 0.03331 0.11722 D29 0.95323 0.00005 0.00473 0.00683 0.01155 0.96478 D30 -2.22644 -0.00003 0.00160 0.00208 0.00363 -2.22281 D31 -2.24831 -0.00009 -0.00340 0.00556 0.00214 -2.24617 D32 0.85520 -0.00017 -0.00652 0.00081 -0.00579 0.84942 D33 0.52350 -0.00040 -0.00281 -0.02001 -0.02274 0.50076 D34 -2.69415 -0.00077 -0.00860 -0.03716 -0.04580 -2.73995 D35 -2.62692 -0.00055 -0.00226 -0.02952 -0.03174 -2.65866 D36 0.43862 -0.00092 -0.00805 -0.04667 -0.05480 0.38381 D37 0.01297 0.00001 0.00262 0.00171 0.00432 0.01729 D38 3.07065 -0.00044 -0.00479 -0.02189 -0.02650 3.04415 D39 -3.05111 0.00032 0.00840 0.01880 0.02703 -3.02408 D40 0.00657 -0.00013 0.00099 -0.00480 -0.00379 0.00278 D41 -0.51868 0.00036 0.00247 0.02229 0.02470 -0.49398 D42 2.64159 0.00010 0.00289 0.01155 0.01432 2.65592 D43 2.70519 0.00089 0.00984 0.04594 0.05591 2.76110 D44 -0.41773 0.00063 0.01026 0.03520 0.04553 -0.37219 D45 -0.04970 -0.00073 -0.00603 -0.02548 -0.03147 -0.08117 D46 3.13066 -0.00067 -0.00287 -0.02078 -0.02372 3.10694 D47 3.07287 -0.00045 -0.00641 -0.01445 -0.02084 3.05203 D48 -0.02996 -0.00039 -0.00325 -0.00976 -0.01308 -0.04304 D49 -0.04968 -0.00073 -0.00602 -0.02553 -0.03152 -0.08120 D50 3.07287 -0.00045 -0.00636 -0.01449 -0.02083 3.05204 D51 3.13073 -0.00067 -0.00293 -0.02085 -0.02383 3.10689 D52 -0.02990 -0.00039 -0.00326 -0.00981 -0.01314 -0.04305 Item Value Threshold Converged? Maximum Force 0.003851 0.000450 NO RMS Force 0.001006 0.000300 NO Maximum Displacement 0.109874 0.001800 NO RMS Displacement 0.025633 0.001200 NO Predicted change in Energy=-5.355318D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009888 -0.054822 0.024333 2 6 0 0.019703 -0.024798 1.383972 3 6 0 1.173521 0.031873 2.243747 4 6 0 2.377703 0.589536 1.947934 5 6 0 1.231985 -0.062508 -0.796307 6 6 0 1.444945 -0.936498 -1.816307 7 6 0 0.545677 -1.957548 -2.288004 8 6 0 -0.812327 -1.932434 -2.226746 9 6 0 -1.617401 -0.859895 -1.690859 10 6 0 -1.256707 0.012717 -0.721915 11 6 0 2.197614 1.010180 -0.508912 12 6 0 2.724413 1.253543 0.713239 13 1 0 -2.611887 -0.756297 -2.108476 14 1 0 -1.957380 0.791283 -0.441481 15 1 0 -0.945140 -0.063025 1.878578 16 1 0 1.030437 -0.331769 3.253968 17 1 0 3.116287 0.632236 2.738364 18 1 0 3.489942 2.017350 0.781813 19 1 0 2.533639 1.613002 -1.345242 20 1 0 2.402348 -0.870027 -2.322254 21 1 0 1.002682 -2.783263 -2.819596 22 1 0 -1.349295 -2.738918 -2.709817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360006 0.000000 3 C 2.507460 1.440042 0.000000 4 C 3.118010 2.501124 1.359613 0.000000 5 C 1.472084 2.494929 3.042081 3.044453 0.000000 6 C 2.494934 3.619986 4.182757 4.167533 1.360003 7 C 3.042094 4.182772 4.988863 5.271350 2.507460 8 C 3.044474 4.167570 5.271376 5.827914 3.118011 9 C 2.497618 3.582190 4.905673 5.594866 3.091125 10 C 1.471635 2.462801 3.834257 4.546400 2.490940 11 C 2.490929 3.065532 3.095640 2.499093 1.471631 12 C 3.091125 3.065859 2.498038 1.444155 2.497611 13 H 3.451760 4.433684 5.821716 6.569759 4.120495 14 H 2.191580 2.811961 4.194007 4.954084 3.320680 15 H 2.085754 1.084905 2.151995 3.387025 3.448897 16 H 3.398347 2.147720 1.083169 2.090371 4.064216 17 H 4.181833 3.443095 2.092706 1.082640 4.065361 18 H 4.120491 4.071304 3.383072 2.153036 3.451760 19 H 3.320647 4.055968 4.150992 3.452073 2.191568 20 H 3.448897 4.486371 4.813710 4.512809 2.085749 21 H 4.064230 5.123023 5.795828 5.999650 3.398350 22 H 4.065381 5.098991 6.211255 6.831088 4.181829 6 7 8 9 10 6 C 0.000000 7 C 1.440043 0.000000 8 C 2.501125 1.359616 0.000000 9 C 3.065872 2.498066 1.444182 0.000000 10 C 3.065555 3.095669 2.499121 1.352924 0.000000 11 C 2.462793 3.834251 4.546392 4.410048 3.601755 12 C 3.582167 4.905655 5.594863 5.394224 4.410060 13 H 4.071329 3.383111 2.153068 1.083576 2.085773 14 H 4.056007 4.151026 3.452094 2.098314 1.084321 15 H 4.486384 4.813747 4.512872 3.718577 2.620186 16 H 5.123007 5.795827 5.999678 5.633940 4.599711 17 H 5.098954 6.211231 6.831095 6.652238 5.610740 18 H 4.433673 5.821709 6.569760 6.362201 5.367535 19 H 2.811958 4.193999 4.954055 4.844152 4.161271 20 H 1.084906 2.152000 3.387029 4.069047 4.090111 21 H 2.147726 1.083166 2.090368 3.440673 4.162044 22 H 3.443088 2.092698 1.082640 2.154271 3.395854 11 12 13 14 15 11 C 0.000000 12 C 1.352921 0.000000 13 H 5.367527 6.362203 0.000000 14 H 4.161303 4.844197 2.366909 0.000000 15 H 4.090084 4.069028 4.376674 2.671544 0.000000 16 H 4.162018 3.440649 6.496349 4.883097 2.422154 17 H 3.395822 2.154233 7.630980 5.989892 4.209253 18 H 2.085779 1.083577 7.299261 5.716031 5.020041 19 H 1.084322 2.098321 5.715990 4.654166 5.030308 20 H 2.620173 3.718534 5.020078 5.030357 5.431751 21 H 4.599711 5.633923 4.204686 5.214862 5.767716 22 H 5.610730 6.652229 2.426218 4.239981 5.327017 16 17 18 19 20 16 H 0.000000 17 H 2.354977 0.000000 18 H 4.204648 2.426160 0.000000 19 H 5.214833 4.239955 2.366934 0.000000 20 H 5.767678 5.326947 4.376648 2.671559 0.000000 21 H 6.549716 6.857396 6.496345 4.883104 2.422166 22 H 6.857421 7.809531 7.630975 5.989863 4.209250 21 22 21 H 0.000000 22 H 2.354955 0.000000 Stoichiometry C12H10 Framework group C1[X(C12H10)] Deg. of freedom 60 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 0.051298 0.734260 0.206560 2 6 0 -0.927292 1.554417 -0.261755 3 6 0 -2.206034 1.164300 -0.796871 4 6 0 -2.913535 0.049215 -0.473489 5 6 0 -0.051297 -0.734244 0.206571 6 6 0 0.927279 -1.554419 -0.261737 7 6 0 2.206024 -1.164326 -0.796867 8 6 0 2.913547 -0.049253 -0.473483 9 6 0 2.523101 0.953102 0.490103 10 6 0 1.259440 1.287256 0.839253 11 6 0 -1.259434 -1.287218 0.839281 12 6 0 -2.523093 -0.953095 0.490105 13 1 0 3.330983 1.491446 0.971404 14 1 0 1.117884 2.041044 1.605749 15 1 0 -0.718904 2.619006 -0.246092 16 1 0 -2.681986 1.879258 -1.456840 17 1 0 -3.904386 -0.054279 -0.897295 18 1 0 -3.330983 -1.491408 0.971427 19 1 0 -1.117861 -2.040954 1.605828 20 1 0 0.718866 -2.619003 -0.246068 21 1 0 2.681973 -1.879295 -1.456823 22 1 0 3.904392 0.054214 -0.897312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9588415 0.7630506 0.6300299 Standard basis: 4-31G** (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 382 primitive gaussians, 230 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 615.5907095194 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -459.699789326 A.U. after 14 cycles Convg = 0.2777D-08 -V/T = 2.0075 ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 13 230 NBasis= 230 NAE= 41 NBE= 41 NFC= 12 NFV= 0 NROrb= 218 NOA= 29 NOB= 29 NVA= 189 NVB= 189 Disk-based method using ON**2 memory for 29 occupieds at a time. Estimated scratch disk usage= 605008906 words. Actual scratch disk usage= 557772810 words. JobTyp=1 Pass 1: I= 13 to 41 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7631722956D-01 E2= -0.2041170938D+00 alpha-beta T2 = 0.4245722735D+00 E2= -0.1176904377D+01 beta-beta T2 = 0.7631722956D-01 E2= -0.2041170938D+00 ANorm= 0.1255868915D+01 E2 = -0.1585138564D+01 EUMP2 = -0.46128492789025D+03 IDoAtm=1111111111111111111111 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. LinEq1: Iter= 0 NonCon= 1 RMS=3.67D-03 Max=7.90D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.87D-04 Max=2.46D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.69D-04 Max=1.38D-02 LinEq1: Iter= 3 NonCon= 1 RMS=1.73D-04 Max=6.88D-03 LinEq1: Iter= 4 NonCon= 1 RMS=5.64D-05 Max=1.00D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.61D-05 Max=5.06D-04 LinEq1: Iter= 6 NonCon= 1 RMS=5.28D-06 Max=1.08D-04 LinEq1: Iter= 7 NonCon= 1 RMS=1.47D-06 Max=2.85D-05 LinEq1: Iter= 8 NonCon= 1 RMS=4.39D-07 Max=1.13D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.03D-07 Max=7.87D-06 LinEq1: Iter= 10 NonCon= 1 RMS=5.43D-08 Max=2.02D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.73D-08 Max=5.67D-07 LinEq1: Iter= 12 NonCon= 1 RMS=5.79D-09 Max=1.41D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.57D-09 Max=3.22D-08 LinEq1: Iter= 14 NonCon= 1 RMS=4.14D-10 Max=7.53D-09 LinEq1: Iter= 15 NonCon= 1 RMS=1.07D-10 Max=2.26D-09 LinEq1: Iter= 16 NonCon= 0 RMS=2.71D-11 Max=4.20D-10 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000169513 0.000892209 -0.000613563 2 6 0.002329133 -0.000396534 0.001126310 3 6 -0.002247497 0.000049243 -0.001805821 4 6 0.000869381 0.001270088 -0.002278015 5 6 -0.000340339 0.001027202 -0.000159365 6 6 -0.001700246 -0.001983812 -0.000169220 7 6 0.001654111 0.002178295 0.000910579 8 6 -0.001710924 0.001919646 0.001006171 9 6 0.001787067 -0.002127454 -0.000286087 10 6 0.001738723 -0.000080705 0.000159381 11 6 -0.001479060 -0.000896160 0.000229773 12 6 -0.000718557 -0.001896263 0.001898430 13 1 -0.000924582 -0.000110477 -0.000074006 14 1 -0.000317039 0.000637938 0.000020456 15 1 -0.000647559 -0.000458507 0.000220862 16 1 -0.000051826 0.000085413 0.000879780 17 1 0.000297237 0.000157716 0.000739668 18 1 0.000854924 0.000375367 -0.000035114 19 1 0.000012422 0.000520235 -0.000484975 20 1 0.000808207 -0.000152737 0.000024485 21 1 0.000162535 -0.000500505 -0.000713091 22 1 -0.000206598 -0.000510197 -0.000596637 ------------------------------------------------------------------- Cartesian Forces: Max 0.002329133 RMS 0.001076829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001948055 RMS 0.000503577 Search for a local minimum. Step number 3 out of a maximum of 121 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 DE= -6.96D-04 DEPred=-5.36D-04 R= 1.30D+00 SS= 1.41D+00 RLast= 2.01D-01 DXNew= 8.4853D-01 6.0161D-01 Trust test= 1.30D+00 RLast= 2.01D-01 DXMaxT set to 6.02D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01196 0.01730 0.01768 0.01911 0.01997 Eigenvalues --- 0.02023 0.02082 0.02140 0.02197 0.02236 Eigenvalues --- 0.02237 0.02249 0.02266 0.02401 0.02447 Eigenvalues --- 0.02613 0.02696 0.03128 0.03555 0.14986 Eigenvalues --- 0.15911 0.15912 0.15954 0.15982 0.15989 Eigenvalues --- 0.15998 0.16000 0.16000 0.16021 0.18595 Eigenvalues --- 0.20478 0.20798 0.21539 0.21888 0.22241 Eigenvalues --- 0.22645 0.23217 0.33604 0.33860 0.33886 Eigenvalues --- 0.33893 0.33903 0.33921 0.33927 0.33927 Eigenvalues --- 0.33955 0.33960 0.34342 0.35126 0.35673 Eigenvalues --- 0.36758 0.37411 0.38358 0.41354 0.52650 Eigenvalues --- 0.53107 0.54293 0.54765 0.56621 0.56637 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.16598431D-04 EMin= 1.19608646D-02 Quartic linear search produced a step of 0.49820. Iteration 1 RMS(Cart)= 0.01683410 RMS(Int)= 0.00015241 Iteration 2 RMS(Cart)= 0.00018990 RMS(Int)= 0.00005260 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57004 0.00034 0.00122 0.00137 0.00259 2.57263 R2 2.78184 -0.00096 0.00078 -0.00342 -0.00267 2.77916 R3 2.78099 -0.00105 -0.00296 -0.00059 -0.00356 2.77743 R4 2.72129 -0.00182 -0.00548 -0.00216 -0.00762 2.71366 R5 2.05017 0.00069 -0.00043 0.00170 0.00127 2.05144 R6 2.56930 0.00075 0.00364 0.00084 0.00449 2.57379 R7 2.04689 0.00080 -0.00121 0.00266 0.00145 2.04835 R8 2.72906 -0.00193 -0.00449 -0.00347 -0.00796 2.72110 R9 2.04589 0.00075 -0.00119 0.00241 0.00121 2.04711 R10 2.57003 0.00034 0.00122 0.00137 0.00259 2.57263 R11 2.78098 -0.00104 -0.00296 -0.00057 -0.00355 2.77743 R12 2.72129 -0.00183 -0.00548 -0.00216 -0.00762 2.71367 R13 2.05017 0.00069 -0.00043 0.00169 0.00127 2.05144 R14 2.56930 0.00075 0.00363 0.00084 0.00448 2.57378 R15 2.04689 0.00080 -0.00121 0.00267 0.00146 2.04835 R16 2.72911 -0.00195 -0.00443 -0.00353 -0.00796 2.72115 R17 2.04589 0.00075 -0.00120 0.00241 0.00121 2.04710 R18 2.55666 0.00052 0.00283 0.00033 0.00315 2.55980 R19 2.04766 0.00087 -0.00081 0.00268 0.00187 2.04953 R20 2.04907 0.00067 -0.00124 0.00234 0.00110 2.05017 R21 2.55665 0.00053 0.00284 0.00033 0.00316 2.55981 R22 2.04907 0.00067 -0.00124 0.00233 0.00110 2.05017 R23 2.04766 0.00087 -0.00080 0.00267 0.00187 2.04953 A1 2.15489 0.00017 0.00094 0.00096 0.00181 2.15670 A2 2.10848 0.00014 0.00057 0.00006 0.00073 2.10921 A3 2.01758 -0.00030 -0.00180 -0.00029 -0.00213 2.01545 A4 2.21873 0.00015 0.00251 0.00239 0.00480 2.22353 A5 2.03597 -0.00019 -0.00509 -0.00051 -0.00556 2.03041 A6 2.02836 0.00004 0.00253 -0.00179 0.00079 2.02915 A7 2.20916 0.00005 0.00110 0.00199 0.00298 2.21214 A8 2.02393 0.00014 0.00294 -0.00125 0.00168 2.02562 A9 2.04611 -0.00018 -0.00485 -0.00033 -0.00518 2.04093 A10 2.19844 -0.00022 -0.00011 0.00063 0.00035 2.19879 A11 2.05053 -0.00007 -0.00491 0.00061 -0.00433 2.04620 A12 2.02894 0.00028 0.00379 -0.00084 0.00291 2.03185 A13 2.15490 0.00017 0.00094 0.00096 0.00180 2.15670 A14 2.01757 -0.00030 -0.00177 -0.00030 -0.00212 2.01546 A15 2.10848 0.00015 0.00055 0.00007 0.00072 2.10920 A16 2.21873 0.00014 0.00250 0.00239 0.00479 2.22352 A17 2.03597 -0.00019 -0.00509 -0.00051 -0.00555 2.03041 A18 2.02836 0.00004 0.00254 -0.00179 0.00079 2.02915 A19 2.20915 0.00005 0.00111 0.00199 0.00298 2.21214 A20 2.02394 0.00014 0.00294 -0.00126 0.00168 2.02562 A21 2.04610 -0.00018 -0.00486 -0.00032 -0.00517 2.04093 A22 2.19844 -0.00021 -0.00014 0.00065 0.00034 2.19878 A23 2.05051 -0.00007 -0.00487 0.00061 -0.00430 2.04621 A24 2.02896 0.00028 0.00378 -0.00085 0.00288 2.03185 A25 2.20947 0.00020 0.00321 0.00103 0.00411 2.21358 A26 2.02597 -0.00007 0.00212 -0.00200 0.00016 2.02613 A27 2.04771 -0.00013 -0.00527 0.00100 -0.00424 2.04347 A28 2.16884 0.00018 -0.00060 0.00287 0.00214 2.17098 A29 2.04650 -0.00012 0.00423 -0.00324 0.00103 2.04753 A30 2.06697 -0.00006 -0.00377 0.00025 -0.00348 2.06349 A31 2.16884 0.00018 -0.00060 0.00287 0.00215 2.17099 A32 2.04648 -0.00012 0.00420 -0.00321 0.00103 2.04751 A33 2.06698 -0.00007 -0.00374 0.00022 -0.00347 2.06351 A34 2.20947 0.00020 0.00322 0.00102 0.00411 2.21359 A35 2.02596 -0.00007 0.00216 -0.00200 0.00019 2.02614 A36 2.04773 -0.00013 -0.00532 0.00101 -0.00427 2.04346 D1 0.02432 0.00030 0.00692 0.01165 0.01858 0.04291 D2 -3.09939 0.00021 0.01141 0.00525 0.01665 -3.08274 D3 -3.04227 0.00016 0.01216 -0.00065 0.01151 -3.03076 D4 0.11720 0.00007 0.01665 -0.00705 0.00958 0.12678 D5 2.29058 -0.00004 0.00425 -0.01076 -0.00653 2.28405 D6 -0.92243 0.00011 -0.00060 0.00092 0.00033 -0.92210 D7 -0.92243 0.00011 -0.00067 0.00096 0.00030 -0.92213 D8 2.14774 0.00026 -0.00552 0.01265 0.00716 2.15490 D9 -2.24622 0.00012 0.00105 0.01101 0.01203 -2.23419 D10 0.84936 0.00008 -0.00294 0.00769 0.00472 0.85408 D11 0.96474 -0.00003 0.00580 -0.00041 0.00535 0.97009 D12 -2.22287 -0.00007 0.00182 -0.00373 -0.00196 -2.22483 D13 0.50074 -0.00035 -0.01130 -0.01524 -0.02653 0.47421 D14 -2.73994 -0.00034 -0.02283 -0.01021 -0.03308 -2.77302 D15 -2.65867 -0.00026 -0.01581 -0.00885 -0.02466 -2.68333 D16 0.38384 -0.00025 -0.02734 -0.00382 -0.03120 0.35263 D17 0.01733 0.00005 0.00209 0.00287 0.00493 0.02227 D18 3.04414 0.00003 -0.01321 0.00718 -0.00596 3.03818 D19 -3.02406 0.00003 0.01345 -0.00218 0.01118 -3.01288 D20 0.00275 0.00001 -0.00185 0.00213 0.00029 0.00304 D21 -0.49399 0.00030 0.01238 0.01104 0.02341 -0.47058 D22 2.65586 0.00014 0.00719 0.00681 0.01394 2.66980 D23 2.76113 0.00034 0.02788 0.00670 0.03465 2.79578 D24 -0.37221 0.00018 0.02269 0.00247 0.02517 -0.34703 D25 0.02433 0.00030 0.00696 0.01163 0.01860 0.04292 D26 -3.09937 0.00021 0.01143 0.00522 0.01664 -3.08273 D27 -3.04227 0.00016 0.01213 -0.00063 0.01149 -3.03078 D28 0.11722 0.00007 0.01659 -0.00704 0.00953 0.12675 D29 0.96478 -0.00003 0.00576 -0.00041 0.00531 0.97009 D30 -2.22281 -0.00007 0.00181 -0.00377 -0.00201 -2.22482 D31 -2.24617 0.00011 0.00106 0.01098 0.01202 -2.23415 D32 0.84942 0.00008 -0.00288 0.00762 0.00470 0.85412 D33 0.50076 -0.00035 -0.01133 -0.01525 -0.02656 0.47420 D34 -2.73995 -0.00034 -0.02282 -0.01021 -0.03306 -2.77301 D35 -2.65866 -0.00026 -0.01581 -0.00885 -0.02466 -2.68332 D36 0.38381 -0.00025 -0.02730 -0.00381 -0.03116 0.35266 D37 0.01729 0.00005 0.00215 0.00287 0.00500 0.02229 D38 3.04415 0.00003 -0.01320 0.00717 -0.00596 3.03819 D39 -3.02408 0.00003 0.01347 -0.00218 0.01120 -3.01288 D40 0.00278 0.00001 -0.00189 0.00212 0.00024 0.00303 D41 -0.49398 0.00030 0.01230 0.01106 0.02335 -0.47063 D42 2.65592 0.00014 0.00714 0.00678 0.01385 2.66976 D43 2.76110 0.00034 0.02785 0.00672 0.03464 2.79574 D44 -0.37219 0.00018 0.02268 0.00244 0.02514 -0.34705 D45 -0.08117 -0.00034 -0.01568 -0.00972 -0.02539 -0.10656 D46 3.10694 -0.00030 -0.01182 -0.00628 -0.01813 3.08881 D47 3.05203 -0.00018 -0.01038 -0.00541 -0.01579 3.03624 D48 -0.04304 -0.00014 -0.00652 -0.00197 -0.00853 -0.05157 D49 -0.08120 -0.00034 -0.01570 -0.00970 -0.02540 -0.10660 D50 3.05204 -0.00018 -0.01038 -0.00544 -0.01582 3.03622 D51 3.10689 -0.00030 -0.01187 -0.00622 -0.01813 3.08877 D52 -0.04305 -0.00014 -0.00655 -0.00196 -0.00855 -0.05160 Item Value Threshold Converged? Maximum Force 0.001948 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.072055 0.001800 NO RMS Displacement 0.016793 0.001200 NO Predicted change in Energy=-1.467947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011876 -0.055088 0.026025 2 6 0 0.022888 -0.027823 1.387084 3 6 0 1.169366 0.044851 2.248727 4 6 0 2.378461 0.596843 1.951384 5 6 0 1.230620 -0.064620 -0.797044 6 6 0 1.443946 -0.941769 -1.816085 7 6 0 0.544649 -1.950911 -2.300876 8 6 0 -0.815537 -1.930470 -2.233901 9 6 0 -1.619549 -0.871118 -1.681767 10 6 0 -1.253553 0.008500 -0.718839 11 6 0 2.197163 1.004191 -0.507882 12 6 0 2.732700 1.241527 0.713507 13 1 0 -2.621555 -0.773088 -2.085076 14 1 0 -1.956638 0.786388 -0.440311 15 1 0 -0.944079 -0.080750 1.877644 16 1 0 1.021382 -0.293639 3.267769 17 1 0 3.106614 0.656124 2.751245 18 1 0 3.509781 1.995709 0.773836 19 1 0 2.535308 1.608849 -1.342784 20 1 0 2.408817 -0.880894 -2.309838 21 1 0 0.996751 -2.764605 -2.856240 22 1 0 -1.348763 -2.728288 -2.736547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361377 0.000000 3 C 2.508022 1.436009 0.000000 4 C 3.119735 2.501473 1.361991 0.000000 5 C 1.470669 2.496074 3.048353 3.051053 0.000000 6 C 2.496076 3.621463 4.191839 4.175460 1.361376 7 C 3.048353 4.191844 5.007218 5.285417 2.508019 8 C 3.051054 4.175470 5.285422 5.839995 3.119729 9 C 2.498801 3.581423 4.905694 5.598105 3.091381 10 C 1.469754 2.462830 3.831227 4.546181 2.486479 11 C 2.486485 3.063237 3.094445 2.499357 1.469754 12 C 3.091395 3.067252 2.496587 1.439945 2.498806 13 H 3.450685 4.427684 5.815664 6.570378 4.123130 14 H 2.191027 2.814397 4.189594 4.954716 3.318145 15 H 2.083987 1.085576 2.149448 3.391731 3.447249 16 H 3.403662 2.145839 1.083938 2.089854 4.076633 17 H 4.184501 3.440652 2.092632 1.083282 4.077889 18 H 4.123146 4.077889 3.385069 2.150193 3.450680 19 H 3.318137 4.055013 4.148595 3.449681 2.191014 20 H 3.447251 4.481922 4.813914 4.510282 2.083987 21 H 4.076630 5.142391 5.829540 6.026749 3.403660 22 H 4.077884 5.116471 6.235722 6.850211 4.184497 6 7 8 9 10 6 C 0.000000 7 C 1.436010 0.000000 8 C 2.501472 1.361988 0.000000 9 C 3.067252 2.496598 1.439969 0.000000 10 C 3.063244 3.094457 2.499375 1.354590 0.000000 11 C 2.462822 3.831222 4.546178 4.411585 3.597686 12 C 3.581411 4.905684 5.598104 5.398396 4.411596 13 H 4.077880 3.385068 2.150205 1.084566 2.085405 14 H 4.055028 4.148608 3.449695 2.098135 1.084904 15 H 4.481925 4.813922 4.510298 3.708146 2.616383 16 H 5.142393 5.829549 6.026762 5.639673 4.599963 17 H 5.116467 6.235722 6.850213 6.657378 5.609987 18 H 4.427657 5.815640 6.570368 6.368572 5.372749 19 H 2.814380 4.189576 4.954697 4.850565 4.160035 20 H 1.085576 2.149451 3.391731 4.077046 4.090875 21 H 2.145842 1.083939 2.089851 3.436525 4.162027 22 H 3.440657 2.092638 1.083281 2.152897 3.401503 11 12 13 14 15 11 C 0.000000 12 C 1.354592 0.000000 13 H 5.372737 6.368578 0.000000 14 H 4.160056 4.850602 2.362061 0.000000 15 H 4.090871 4.077050 4.358486 2.673970 0.000000 16 H 4.162014 3.436510 6.492596 4.876978 2.416776 17 H 3.401494 2.152879 7.631813 5.986612 4.208833 18 H 2.085396 1.084567 7.309781 5.728730 5.036561 19 H 1.084903 2.098147 5.728686 4.654941 5.033094 20 H 2.616370 3.708125 5.036545 5.033107 5.423758 21 H 4.599957 5.639655 4.201544 5.212368 5.777505 22 H 5.609986 6.657375 2.422235 4.242071 5.335165 16 17 18 19 20 16 H 0.000000 17 H 2.348838 0.000000 18 H 4.201541 2.422226 0.000000 19 H 5.212354 4.242070 2.362063 0.000000 20 H 5.777504 5.335158 4.358442 2.673951 0.000000 21 H 6.603770 6.899043 6.492562 4.876967 2.416786 22 H 6.899052 7.837123 7.631801 5.986596 4.208842 21 22 21 H 0.000000 22 H 2.348847 0.000000 Stoichiometry C12H10 Framework group C1[X(C12H10)] Deg. of freedom 60 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 0.047900 0.733779 0.206272 2 6 0 -0.932516 1.552150 -0.265322 3 6 0 -2.214747 1.167457 -0.784953 4 6 0 -2.919632 0.046182 -0.467306 5 6 0 -0.047894 -0.733767 0.206284 6 6 0 0.932511 -1.552149 -0.265312 7 6 0 2.214741 -1.167465 -0.784953 8 6 0 2.919632 -0.046194 -0.467323 9 6 0 2.521158 0.964070 0.478245 10 6 0 1.255208 1.288529 0.834631 11 6 0 -1.255206 -1.288516 0.834637 12 6 0 -2.521157 -0.964075 0.478231 13 1 0 3.324651 1.518197 0.951135 14 1 0 1.115406 2.042812 1.601788 15 1 0 -0.715472 2.615798 -0.260922 16 1 0 -2.706239 1.891757 -1.424286 17 1 0 -3.918312 -0.044353 -0.877112 18 1 0 -3.324636 -1.518228 0.951117 19 1 0 -1.115385 -2.042778 1.601809 20 1 0 0.715462 -2.615796 -0.260894 21 1 0 2.706222 -1.891765 -1.424297 22 1 0 3.918308 0.044350 -0.877134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9630835 0.7624435 0.6279216 Standard basis: 4-31G** (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 382 primitive gaussians, 230 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 615.5277599902 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -459.698830203 A.U. after 12 cycles Convg = 0.7853D-08 -V/T = 2.0075 ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 13 230 NBasis= 230 NAE= 41 NBE= 41 NFC= 12 NFV= 0 NROrb= 218 NOA= 29 NOB= 29 NVA= 189 NVB= 189 Disk-based method using ON**2 memory for 29 occupieds at a time. Estimated scratch disk usage= 604825366 words. Actual scratch disk usage= 557461782 words. JobTyp=1 Pass 1: I= 13 to 41 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7663582961D-01 E2= -0.2044983503D+00 alpha-beta T2 = 0.4250871249D+00 E2= -0.1177262516D+01 beta-beta T2 = 0.7663582961D-01 E2= -0.2044983503D+00 ANorm= 0.1256327499D+01 E2 = -0.1586259217D+01 EUMP2 = -0.46128508941956D+03 IDoAtm=1111111111111111111111 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. LinEq1: Iter= 0 NonCon= 1 RMS=3.68D-03 Max=8.11D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.96D-04 Max=2.51D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.78D-04 Max=1.44D-02 LinEq1: Iter= 3 NonCon= 1 RMS=1.79D-04 Max=7.22D-03 LinEq1: Iter= 4 NonCon= 1 RMS=5.78D-05 Max=1.01D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.68D-05 Max=5.30D-04 LinEq1: Iter= 6 NonCon= 1 RMS=5.35D-06 Max=1.08D-04 LinEq1: Iter= 7 NonCon= 1 RMS=1.55D-06 Max=3.33D-05 LinEq1: Iter= 8 NonCon= 1 RMS=4.95D-07 Max=1.53D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.07D-07 Max=4.10D-06 LinEq1: Iter= 10 NonCon= 1 RMS=6.65D-08 Max=2.91D-06 LinEq1: Iter= 11 NonCon= 1 RMS=2.08D-08 Max=5.75D-07 LinEq1: Iter= 12 NonCon= 1 RMS=6.04D-09 Max=1.13D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.75D-09 Max=3.59D-08 LinEq1: Iter= 14 NonCon= 1 RMS=4.25D-10 Max=7.18D-09 LinEq1: Iter= 15 NonCon= 1 RMS=1.09D-10 Max=2.27D-09 LinEq1: Iter= 16 NonCon= 0 RMS=2.79D-11 Max=4.59D-10 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000617421 0.000556880 -0.000307777 2 6 0.000231351 -0.000403577 -0.000035829 3 6 0.000146984 0.000423629 -0.000502716 4 6 -0.000369467 -0.000042613 -0.000146419 5 6 -0.000837203 0.000281794 -0.000028698 6 6 -0.000039780 -0.000326878 0.000329342 7 6 -0.000397903 0.000527263 0.000118548 8 6 0.000312687 0.000241991 0.000077678 9 6 0.000346974 -0.000003927 0.000419159 10 6 0.000115143 -0.000730447 -0.000319320 11 6 0.000153001 -0.000297326 0.000731532 12 6 -0.000231306 -0.000416244 -0.000261751 13 1 -0.000198168 -0.000034725 -0.000143919 14 1 -0.000008241 0.000308018 0.000170405 15 1 -0.000191734 0.000000267 0.000186920 16 1 -0.000179518 -0.000082773 0.000201859 17 1 0.000210342 0.000047653 0.000128388 18 1 0.000165390 0.000157226 0.000096006 19 1 -0.000093139 0.000084968 -0.000327190 20 1 0.000202232 -0.000040109 -0.000170951 21 1 0.000229732 -0.000106180 -0.000125491 22 1 -0.000184799 -0.000144890 -0.000089777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837203 RMS 0.000299339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000669308 RMS 0.000144048 Search for a local minimum. Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.62D-04 DEPred=-1.47D-04 R= 1.10D+00 SS= 1.41D+00 RLast= 1.33D-01 DXNew= 1.0118D+00 4.0004D-01 Trust test= 1.10D+00 RLast= 1.33D-01 DXMaxT set to 6.02D-01 Eigenvalues --- 0.01086 0.01736 0.01765 0.01911 0.01999 Eigenvalues --- 0.02026 0.02074 0.02139 0.02195 0.02233 Eigenvalues --- 0.02234 0.02241 0.02260 0.02410 0.02446 Eigenvalues --- 0.02611 0.02702 0.03104 0.03482 0.15398 Eigenvalues --- 0.15895 0.15907 0.15947 0.15973 0.15976 Eigenvalues --- 0.15998 0.16000 0.16008 0.16035 0.18596 Eigenvalues --- 0.20431 0.20837 0.21574 0.21888 0.22247 Eigenvalues --- 0.22764 0.23190 0.33860 0.33867 0.33893 Eigenvalues --- 0.33900 0.33910 0.33927 0.33927 0.33955 Eigenvalues --- 0.33960 0.34008 0.34120 0.35145 0.35562 Eigenvalues --- 0.36814 0.37358 0.37656 0.38366 0.52698 Eigenvalues --- 0.53307 0.54086 0.54788 0.56269 0.56624 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.95975520D-06. DIIS coeffs: 1.12552 -0.12552 Iteration 1 RMS(Cart)= 0.00319138 RMS(Int)= 0.00000739 Iteration 2 RMS(Cart)= 0.00000808 RMS(Int)= 0.00000552 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000552 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57263 -0.00007 0.00033 -0.00019 0.00014 2.57277 R2 2.77916 -0.00067 -0.00034 -0.00151 -0.00185 2.77731 R3 2.77743 -0.00020 -0.00045 -0.00016 -0.00060 2.77683 R4 2.71366 -0.00028 -0.00096 -0.00013 -0.00109 2.71258 R5 2.05144 0.00026 0.00016 0.00053 0.00069 2.05213 R6 2.57379 -0.00022 0.00056 -0.00064 -0.00007 2.57372 R7 2.04835 0.00024 0.00018 0.00044 0.00062 2.04897 R8 2.72110 -0.00016 -0.00100 0.00017 -0.00083 2.72028 R9 2.04711 0.00024 0.00015 0.00045 0.00060 2.04771 R10 2.57263 -0.00007 0.00033 -0.00018 0.00014 2.57277 R11 2.77743 -0.00020 -0.00045 -0.00016 -0.00060 2.77683 R12 2.71367 -0.00028 -0.00096 -0.00013 -0.00108 2.71258 R13 2.05144 0.00026 0.00016 0.00053 0.00069 2.05213 R14 2.57378 -0.00022 0.00056 -0.00063 -0.00007 2.57371 R15 2.04835 0.00024 0.00018 0.00043 0.00062 2.04897 R16 2.72115 -0.00017 -0.00100 0.00014 -0.00086 2.72029 R17 2.04710 0.00024 0.00015 0.00045 0.00060 2.04771 R18 2.55980 -0.00028 0.00039 -0.00067 -0.00027 2.55953 R19 2.04953 0.00023 0.00023 0.00039 0.00062 2.05016 R20 2.05017 0.00027 0.00014 0.00058 0.00072 2.05089 R21 2.55981 -0.00028 0.00040 -0.00067 -0.00027 2.55954 R22 2.05017 0.00027 0.00014 0.00059 0.00072 2.05089 R23 2.04953 0.00023 0.00023 0.00039 0.00062 2.05016 A1 2.15670 0.00010 0.00023 0.00067 0.00089 2.15759 A2 2.10921 -0.00012 0.00009 -0.00109 -0.00099 2.10822 A3 2.01545 0.00003 -0.00027 0.00062 0.00035 2.01580 A4 2.22353 -0.00007 0.00060 0.00015 0.00074 2.22427 A5 2.03041 0.00012 -0.00070 0.00058 -0.00011 2.03030 A6 2.02915 -0.00005 0.00010 -0.00070 -0.00059 2.02855 A7 2.21214 0.00008 0.00037 0.00073 0.00109 2.21322 A8 2.02562 -0.00019 0.00021 -0.00144 -0.00122 2.02440 A9 2.04093 0.00011 -0.00065 0.00085 0.00021 2.04114 A10 2.19879 -0.00007 0.00004 0.00002 0.00005 2.19884 A11 2.04620 0.00012 -0.00054 0.00070 0.00016 2.04636 A12 2.03185 -0.00005 0.00037 -0.00067 -0.00030 2.03155 A13 2.15670 0.00010 0.00023 0.00067 0.00088 2.15759 A14 2.01546 0.00003 -0.00027 0.00062 0.00035 2.01580 A15 2.10920 -0.00012 0.00009 -0.00108 -0.00099 2.10821 A16 2.22352 -0.00007 0.00060 0.00016 0.00074 2.22426 A17 2.03041 0.00012 -0.00070 0.00058 -0.00011 2.03030 A18 2.02915 -0.00005 0.00010 -0.00070 -0.00060 2.02856 A19 2.21214 0.00008 0.00037 0.00073 0.00109 2.21322 A20 2.02562 -0.00019 0.00021 -0.00144 -0.00122 2.02440 A21 2.04093 0.00011 -0.00065 0.00085 0.00021 2.04114 A22 2.19878 -0.00006 0.00004 0.00003 0.00006 2.19884 A23 2.04621 0.00012 -0.00054 0.00069 0.00016 2.04637 A24 2.03185 -0.00005 0.00036 -0.00067 -0.00030 2.03155 A25 2.21358 -0.00001 0.00052 0.00014 0.00064 2.21423 A26 2.02613 -0.00008 0.00002 -0.00064 -0.00062 2.02551 A27 2.04347 0.00009 -0.00053 0.00050 -0.00003 2.04344 A28 2.17098 0.00008 0.00027 0.00080 0.00105 2.17204 A29 2.04753 -0.00026 0.00013 -0.00182 -0.00168 2.04585 A30 2.06349 0.00018 -0.00044 0.00109 0.00066 2.06415 A31 2.17099 0.00008 0.00027 0.00079 0.00105 2.17204 A32 2.04751 -0.00026 0.00013 -0.00180 -0.00167 2.04584 A33 2.06351 0.00018 -0.00044 0.00108 0.00064 2.06415 A34 2.21359 -0.00001 0.00052 0.00014 0.00064 2.21423 A35 2.02614 -0.00008 0.00002 -0.00065 -0.00063 2.02551 A36 2.04346 0.00009 -0.00054 0.00051 -0.00002 2.04343 D1 0.04291 0.00009 0.00233 0.00288 0.00521 0.04812 D2 -3.08274 0.00001 0.00209 -0.00006 0.00203 -3.08070 D3 -3.03076 0.00000 0.00144 -0.00097 0.00047 -3.03029 D4 0.12678 -0.00008 0.00120 -0.00391 -0.00271 0.12407 D5 2.28405 -0.00001 -0.00082 -0.00271 -0.00353 2.28052 D6 -0.92210 0.00007 0.00004 0.00086 0.00091 -0.92120 D7 -0.92213 0.00007 0.00004 0.00089 0.00093 -0.92120 D8 2.15490 0.00016 0.00090 0.00446 0.00537 2.16027 D9 -2.23419 0.00002 0.00151 0.00156 0.00307 -2.23112 D10 0.85408 0.00008 0.00059 0.00315 0.00374 0.85782 D11 0.97009 -0.00007 0.00067 -0.00200 -0.00133 0.96876 D12 -2.22483 -0.00002 -0.00025 -0.00041 -0.00065 -2.22549 D13 0.47421 -0.00014 -0.00333 -0.00400 -0.00733 0.46687 D14 -2.77302 -0.00008 -0.00415 -0.00227 -0.00643 -2.77945 D15 -2.68333 -0.00006 -0.00310 -0.00106 -0.00415 -2.68748 D16 0.35263 0.00001 -0.00392 0.00067 -0.00325 0.34939 D17 0.02227 0.00003 0.00062 0.00099 0.00161 0.02388 D18 3.03818 0.00005 -0.00075 0.00150 0.00076 3.03894 D19 -3.01288 -0.00002 0.00140 -0.00063 0.00077 -3.01211 D20 0.00304 0.00000 0.00004 -0.00012 -0.00008 0.00296 D21 -0.47058 0.00010 0.00294 0.00155 0.00449 -0.46609 D22 2.66980 0.00003 0.00175 -0.00047 0.00127 2.67107 D23 2.79578 0.00006 0.00435 0.00095 0.00530 2.80108 D24 -0.34703 -0.00001 0.00316 -0.00107 0.00209 -0.34494 D25 0.04292 0.00009 0.00233 0.00286 0.00520 0.04812 D26 -3.08273 0.00001 0.00209 -0.00006 0.00203 -3.08071 D27 -3.03078 0.00000 0.00144 -0.00096 0.00048 -3.03030 D28 0.12675 -0.00008 0.00120 -0.00389 -0.00269 0.12406 D29 0.97009 -0.00007 0.00067 -0.00199 -0.00133 0.96876 D30 -2.22482 -0.00002 -0.00025 -0.00041 -0.00066 -2.22548 D31 -2.23415 0.00002 0.00151 0.00154 0.00305 -2.23111 D32 0.85412 0.00008 0.00059 0.00313 0.00371 0.85783 D33 0.47420 -0.00014 -0.00333 -0.00399 -0.00733 0.46687 D34 -2.77301 -0.00008 -0.00415 -0.00227 -0.00643 -2.77943 D35 -2.68332 -0.00006 -0.00310 -0.00106 -0.00415 -2.68748 D36 0.35266 0.00001 -0.00391 0.00066 -0.00325 0.34940 D37 0.02229 0.00003 0.00063 0.00097 0.00160 0.02389 D38 3.03819 0.00005 -0.00075 0.00151 0.00076 3.03895 D39 -3.01288 -0.00002 0.00141 -0.00063 0.00077 -3.01211 D40 0.00303 0.00000 0.00003 -0.00010 -0.00007 0.00295 D41 -0.47063 0.00010 0.00293 0.00158 0.00451 -0.46612 D42 2.66976 0.00003 0.00174 -0.00045 0.00129 2.67105 D43 2.79574 0.00006 0.00435 0.00096 0.00532 2.80105 D44 -0.34705 -0.00001 0.00316 -0.00106 0.00209 -0.34496 D45 -0.10656 -0.00002 -0.00319 -0.00026 -0.00345 -0.11000 D46 3.08881 -0.00007 -0.00228 -0.00178 -0.00406 3.08475 D47 3.03624 0.00004 -0.00198 0.00179 -0.00020 3.03605 D48 -0.05157 0.00000 -0.00107 0.00027 -0.00081 -0.05238 D49 -0.10660 -0.00002 -0.00319 -0.00024 -0.00343 -0.11003 D50 3.03622 0.00004 -0.00199 0.00180 -0.00018 3.03604 D51 3.08877 -0.00007 -0.00228 -0.00176 -0.00403 3.08473 D52 -0.05160 0.00000 -0.00107 0.00028 -0.00079 -0.05239 Item Value Threshold Converged? Maximum Force 0.000669 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.012494 0.001800 NO RMS Displacement 0.003189 0.001200 NO Predicted change in Energy=-7.963787D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012255 -0.053520 0.025685 2 6 0 0.023108 -0.027997 1.386854 3 6 0 1.168161 0.048001 2.249148 4 6 0 2.378313 0.597731 1.952091 5 6 0 1.229563 -0.063586 -0.797754 6 6 0 1.443785 -0.941823 -1.815770 7 6 0 0.544434 -1.948704 -2.303454 8 6 0 -0.815671 -1.930307 -2.235023 9 6 0 -1.620367 -0.874010 -1.679237 10 6 0 -1.253811 0.006724 -0.717743 11 6 0 2.198348 1.002480 -0.507579 12 6 0 2.735096 1.238434 0.713387 13 1 0 -2.623534 -0.777527 -2.080916 14 1 0 -1.956879 0.784908 -0.438507 15 1 0 -0.944246 -0.082304 1.877301 16 1 0 1.017762 -0.287027 3.269328 17 1 0 3.105403 0.659164 2.753188 18 1 0 3.514142 1.991090 0.773337 19 1 0 2.536490 1.606849 -1.343188 20 1 0 2.409571 -0.881576 -2.308608 21 1 0 0.997387 -2.759945 -2.862340 22 1 0 -1.348664 -2.727137 -2.740167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361451 0.000000 3 C 2.508029 1.435435 0.000000 4 C 3.119839 2.501603 1.361952 0.000000 5 C 1.469691 2.495859 3.049563 3.052640 0.000000 6 C 2.495860 3.620800 4.192764 4.176163 1.361450 7 C 3.049561 4.192763 5.010194 5.287447 2.508027 8 C 3.052637 4.176161 5.287445 5.841612 3.119835 9 C 2.499084 3.580176 4.904916 5.598393 3.091262 10 C 1.469435 2.461921 3.830156 4.546386 2.485658 11 C 2.485660 3.063074 3.093841 2.499236 1.469436 12 C 3.091269 3.067945 2.496193 1.439508 2.499087 13 H 3.450991 4.426277 5.814456 6.570764 4.123417 14 H 2.189960 2.813024 4.187170 4.954178 3.316988 15 H 2.084276 1.085939 2.148840 3.392262 3.446987 16 H 3.403937 2.144795 1.084266 2.090218 4.078719 17 H 4.185063 3.440873 2.092961 1.083601 4.080483 18 H 4.123424 4.079269 3.384855 2.149656 3.450989 19 H 3.316987 4.054989 4.148157 3.449957 2.189957 20 H 3.446988 4.481098 4.814390 4.510309 2.084276 21 H 4.078714 5.144746 5.834469 6.029900 3.403935 22 H 4.080474 5.118536 6.239316 6.852911 4.185060 6 7 8 9 10 6 C 0.000000 7 C 1.435436 0.000000 8 C 2.501602 1.361950 0.000000 9 C 3.067942 2.496193 1.439513 0.000000 10 C 3.063075 3.093843 2.499239 1.354446 0.000000 11 C 2.461919 3.830154 4.546384 4.413228 3.599042 12 C 3.580173 4.904914 5.598391 5.399734 4.413233 13 H 4.079262 3.384848 2.149656 1.084895 2.085528 14 H 4.054993 4.148159 3.449959 2.098728 1.085286 15 H 4.481098 4.814388 4.510306 3.705793 2.614959 16 H 5.144752 5.834476 6.029903 5.638490 4.598160 17 H 5.118546 6.239324 6.852914 6.658072 5.610329 18 H 4.426266 5.814446 6.570759 6.370801 5.375352 19 H 2.813018 4.187165 4.954172 4.852530 4.161486 20 H 1.085939 2.148842 3.392261 4.078795 4.091491 21 H 2.144796 1.084266 2.090216 3.436440 4.161929 22 H 3.440877 2.092964 1.083601 2.152551 3.401939 11 12 13 14 15 11 C 0.000000 12 C 1.354448 0.000000 13 H 5.375347 6.370804 0.000000 14 H 4.161492 4.852543 2.362866 0.000000 15 H 4.091492 4.078800 4.355551 2.672162 0.000000 16 H 4.161927 3.436438 6.490357 4.872943 2.414359 17 H 3.401943 2.152550 7.632389 5.985769 4.209111 18 H 2.085524 1.084896 7.313212 5.731973 5.039338 19 H 1.085286 2.098732 5.731957 4.656651 5.033916 20 H 2.614955 3.705788 5.039327 5.033918 5.422985 21 H 4.598157 5.638483 4.201389 5.212354 5.779611 22 H 5.610329 6.658070 2.420926 4.242879 5.336638 16 17 18 19 20 16 H 0.000000 17 H 2.349452 0.000000 18 H 4.201393 2.420931 0.000000 19 H 5.212352 4.242885 2.362864 0.000000 20 H 5.779619 5.336652 4.355534 2.672154 0.000000 21 H 6.611588 6.904216 6.490342 4.872941 2.414364 22 H 6.904212 7.841091 7.632383 5.985767 4.209118 21 22 21 H 0.000000 22 H 2.349460 0.000000 Stoichiometry C12H10 Framework group C1[X(C12H10)] Deg. of freedom 60 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 -0.047226 -0.733328 0.207767 2 6 0 0.932452 -1.551799 -0.265397 3 6 0 2.215770 -1.168707 -0.781933 4 6 0 2.920434 -0.046665 -0.466682 5 6 0 0.047223 0.733325 0.207769 6 6 0 -0.932452 1.551800 -0.265394 7 6 0 -2.215769 1.168707 -0.781933 8 6 0 -2.920432 0.046665 -0.466689 9 6 0 -2.521044 -0.966237 0.474968 10 6 0 -1.255303 -1.289377 0.832746 11 6 0 1.255302 1.289376 0.832745 12 6 0 2.521044 0.966242 0.474960 13 1 0 -3.324684 -1.522247 0.946150 14 1 0 -1.114837 -2.044078 1.599911 15 1 0 0.714551 -2.615647 -0.262104 16 1 0 2.708237 -1.895721 -1.417982 17 1 0 3.920322 0.042233 -0.874744 18 1 0 3.324677 1.522266 0.946139 19 1 0 1.114830 2.044073 1.599913 20 1 0 -0.714552 2.615647 -0.262094 21 1 0 -2.708229 1.895717 -1.417994 22 1 0 -3.920314 -0.042247 -0.874758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9637757 0.7625342 0.6275287 Standard basis: 4-31G** (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 382 primitive gaussians, 230 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 615.5475742605 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. SCF Done: E(RHF) = -459.698784401 A.U. after 17 cycles Convg = 0.3905D-08 -V/T = 2.0075 ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 13 230 NBasis= 230 NAE= 41 NBE= 41 NFC= 12 NFV= 0 NROrb= 218 NOA= 29 NOB= 29 NVA= 189 NVB= 189 Disk-based method using ON**2 memory for 29 occupieds at a time. Estimated scratch disk usage= 604825366 words. Actual scratch disk usage= 557461782 words. JobTyp=1 Pass 1: I= 13 to 41 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7666163881D-01 E2= -0.2045338621D+00 alpha-beta T2 = 0.4250777479D+00 E2= -0.1177246894D+01 beta-beta T2 = 0.7666163881D-01 E2= -0.2045338621D+00 ANorm= 0.1256344310D+01 E2 = -0.1586314618D+01 EUMP2 = -0.46128509901961D+03 IDoAtm=1111111111111111111111 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. LinEq1: Iter= 0 NonCon= 1 RMS=3.68D-03 Max=8.15D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.98D-04 Max=2.51D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.79D-04 Max=1.45D-02 LinEq1: Iter= 3 NonCon= 1 RMS=1.79D-04 Max=7.26D-03 LinEq1: Iter= 4 NonCon= 1 RMS=5.79D-05 Max=9.98D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.68D-05 Max=5.31D-04 LinEq1: Iter= 6 NonCon= 1 RMS=5.36D-06 Max=1.08D-04 LinEq1: Iter= 7 NonCon= 1 RMS=1.56D-06 Max=3.35D-05 LinEq1: Iter= 8 NonCon= 1 RMS=5.01D-07 Max=1.60D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.11D-07 Max=4.40D-06 LinEq1: Iter= 10 NonCon= 1 RMS=6.87D-08 Max=3.00D-06 LinEq1: Iter= 11 NonCon= 1 RMS=2.12D-08 Max=5.60D-07 LinEq1: Iter= 12 NonCon= 1 RMS=6.12D-09 Max=1.10D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.76D-09 Max=3.61D-08 LinEq1: Iter= 14 NonCon= 1 RMS=4.29D-10 Max=7.22D-09 LinEq1: Iter= 15 NonCon= 1 RMS=1.11D-10 Max=2.31D-09 LinEq1: Iter= 16 NonCon= 0 RMS=2.81D-11 Max=4.66D-10 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000346200 0.000114183 -0.000136289 2 6 -0.000100453 -0.000110489 -0.000010667 3 6 0.000169779 0.000174350 -0.000037103 4 6 -0.000116803 -0.000114894 0.000142009 5 6 -0.000378441 0.000012038 0.000086175 6 6 0.000133537 -0.000019043 0.000062072 7 6 -0.000229923 0.000059040 -0.000057055 8 6 0.000174477 -0.000110787 -0.000048510 9 6 -0.000000437 0.000180280 0.000144279 10 6 -0.000162725 -0.000214937 -0.000168396 11 6 0.000206579 0.000044952 0.000237208 12 6 -0.000052058 0.000020463 -0.000228550 13 1 -0.000008540 -0.000028159 -0.000020920 14 1 0.000032845 0.000034401 0.000052081 15 1 0.000012078 0.000004790 0.000024166 16 1 -0.000049410 -0.000016740 0.000009899 17 1 0.000029440 0.000006899 -0.000019460 18 1 0.000015801 -0.000000239 0.000033258 19 1 -0.000034179 -0.000026546 -0.000054883 20 1 -0.000008504 -0.000018102 -0.000018762 21 1 0.000052654 0.000004474 -0.000004972 22 1 -0.000031916 0.000004066 0.000014421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378441 RMS 0.000116247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000245026 RMS 0.000046674 Search for a local minimum. Step number 5 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.60D-06 DEPred=-7.96D-06 R= 1.21D+00 SS= 1.41D+00 RLast= 2.50D-02 DXNew= 1.0118D+00 7.5004D-02 Trust test= 1.21D+00 RLast= 2.50D-02 DXMaxT set to 6.02D-01 Eigenvalues --- 0.01026 0.01733 0.01764 0.01911 0.01989 Eigenvalues --- 0.02026 0.02087 0.02139 0.02189 0.02212 Eigenvalues --- 0.02233 0.02240 0.02263 0.02409 0.02446 Eigenvalues --- 0.02611 0.02690 0.03095 0.03167 0.14266 Eigenvalues --- 0.15852 0.15895 0.15935 0.15948 0.15977 Eigenvalues --- 0.15985 0.15999 0.16000 0.16012 0.18617 Eigenvalues --- 0.20472 0.20693 0.21580 0.21906 0.22248 Eigenvalues --- 0.22750 0.23193 0.32549 0.33860 0.33888 Eigenvalues --- 0.33893 0.33902 0.33911 0.33927 0.33927 Eigenvalues --- 0.33960 0.33966 0.34135 0.35150 0.35373 Eigenvalues --- 0.36829 0.37466 0.38367 0.41480 0.52634 Eigenvalues --- 0.52713 0.54534 0.54793 0.56625 0.56778 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.81735917D-07. DIIS coeffs: 1.36117 -0.39867 0.03750 Iteration 1 RMS(Cart)= 0.00148438 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57277 0.00003 -0.00005 0.00014 0.00009 2.57286 R2 2.77731 -0.00025 -0.00057 -0.00031 -0.00088 2.77644 R3 2.77683 0.00010 -0.00008 0.00041 0.00033 2.77716 R4 2.71258 0.00005 -0.00011 0.00019 0.00008 2.71266 R5 2.05213 0.00000 0.00020 -0.00016 0.00004 2.05217 R6 2.57372 -0.00010 -0.00019 -0.00009 -0.00028 2.57343 R7 2.04897 0.00002 0.00017 -0.00005 0.00012 2.04909 R8 2.72028 0.00009 0.00000 0.00016 0.00016 2.72043 R9 2.04771 0.00001 0.00017 -0.00011 0.00006 2.04777 R10 2.57277 0.00003 -0.00005 0.00014 0.00009 2.57286 R11 2.77683 0.00010 -0.00008 0.00041 0.00033 2.77716 R12 2.71258 0.00005 -0.00011 0.00019 0.00008 2.71266 R13 2.05213 0.00000 0.00020 -0.00016 0.00005 2.05217 R14 2.57371 -0.00010 -0.00019 -0.00008 -0.00028 2.57343 R15 2.04897 0.00002 0.00017 -0.00005 0.00012 2.04909 R16 2.72029 0.00008 -0.00001 0.00016 0.00015 2.72043 R17 2.04771 0.00001 0.00017 -0.00011 0.00006 2.04777 R18 2.55953 -0.00013 -0.00022 -0.00010 -0.00031 2.55922 R19 2.05016 0.00001 0.00015 -0.00006 0.00009 2.05025 R20 2.05089 0.00002 0.00022 -0.00012 0.00010 2.05100 R21 2.55954 -0.00013 -0.00022 -0.00010 -0.00032 2.55922 R22 2.05089 0.00002 0.00022 -0.00012 0.00010 2.05100 R23 2.05016 0.00001 0.00015 -0.00006 0.00009 2.05025 A1 2.15759 0.00001 0.00025 0.00007 0.00033 2.15791 A2 2.10822 -0.00005 -0.00039 -0.00033 -0.00072 2.10750 A3 2.01580 0.00004 0.00021 0.00026 0.00046 2.01626 A4 2.22427 -0.00002 0.00009 0.00024 0.00033 2.22459 A5 2.03030 0.00004 0.00017 -0.00010 0.00006 2.03036 A6 2.02855 -0.00002 -0.00024 -0.00014 -0.00038 2.02817 A7 2.21322 0.00004 0.00028 0.00022 0.00050 2.21372 A8 2.02440 -0.00007 -0.00050 -0.00011 -0.00062 2.02378 A9 2.04114 0.00003 0.00027 -0.00004 0.00023 2.04136 A10 2.19884 -0.00003 0.00001 -0.00011 -0.00010 2.19874 A11 2.04636 0.00005 0.00022 0.00010 0.00032 2.04669 A12 2.03155 -0.00002 -0.00022 -0.00001 -0.00023 2.03132 A13 2.15759 0.00001 0.00025 0.00007 0.00032 2.15791 A14 2.01580 0.00004 0.00020 0.00026 0.00046 2.01626 A15 2.10821 -0.00005 -0.00038 -0.00033 -0.00072 2.10750 A16 2.22426 -0.00002 0.00009 0.00024 0.00033 2.22459 A17 2.03030 0.00004 0.00017 -0.00010 0.00006 2.03036 A18 2.02856 -0.00002 -0.00024 -0.00014 -0.00038 2.02817 A19 2.21322 0.00004 0.00028 0.00022 0.00050 2.21372 A20 2.02440 -0.00007 -0.00050 -0.00011 -0.00062 2.02378 A21 2.04114 0.00003 0.00027 -0.00004 0.00023 2.04136 A22 2.19884 -0.00003 0.00001 -0.00011 -0.00010 2.19874 A23 2.04637 0.00005 0.00022 0.00010 0.00032 2.04669 A24 2.03155 -0.00002 -0.00022 -0.00001 -0.00022 2.03132 A25 2.21423 -0.00001 0.00008 0.00008 0.00016 2.21439 A26 2.02551 -0.00003 -0.00023 -0.00012 -0.00035 2.02515 A27 2.04344 0.00004 0.00015 0.00005 0.00019 2.04364 A28 2.17204 0.00003 0.00030 0.00026 0.00056 2.17260 A29 2.04585 -0.00008 -0.00065 -0.00025 -0.00089 2.04496 A30 2.06415 0.00006 0.00037 -0.00003 0.00034 2.06448 A31 2.17204 0.00003 0.00030 0.00026 0.00056 2.17260 A32 2.04584 -0.00008 -0.00064 -0.00025 -0.00089 2.04496 A33 2.06415 0.00006 0.00036 -0.00003 0.00033 2.06448 A34 2.21423 -0.00001 0.00008 0.00008 0.00016 2.21439 A35 2.02551 -0.00003 -0.00023 -0.00013 -0.00036 2.02515 A36 2.04343 0.00004 0.00015 0.00005 0.00020 2.04364 D1 0.04812 0.00002 0.00119 0.00024 0.00142 0.04954 D2 -3.08070 0.00000 0.00011 0.00024 0.00035 -3.08035 D3 -3.03029 0.00000 -0.00026 0.00026 0.00000 -3.03029 D4 0.12407 -0.00002 -0.00134 0.00027 -0.00107 0.12300 D5 2.28052 0.00003 -0.00103 0.00087 -0.00017 2.28035 D6 -0.92120 0.00004 0.00032 0.00082 0.00114 -0.92006 D7 -0.92120 0.00004 0.00032 0.00082 0.00114 -0.92006 D8 2.16027 0.00006 0.00167 0.00078 0.00245 2.16272 D9 -2.23112 -0.00001 0.00066 -0.00064 0.00002 -2.23110 D10 0.85782 0.00001 0.00117 -0.00099 0.00018 0.85800 D11 0.96876 -0.00002 -0.00068 -0.00061 -0.00129 0.96747 D12 -2.22549 -0.00001 -0.00016 -0.00096 -0.00113 -2.22661 D13 0.46687 -0.00005 -0.00165 -0.00111 -0.00276 0.46411 D14 -2.77945 -0.00001 -0.00108 -0.00041 -0.00149 -2.78094 D15 -2.68748 -0.00002 -0.00057 -0.00112 -0.00169 -2.68917 D16 0.34939 0.00001 0.00000 -0.00042 -0.00042 0.34896 D17 0.02388 0.00002 0.00040 0.00078 0.00118 0.02505 D18 3.03894 0.00003 0.00050 0.00063 0.00113 3.04007 D19 -3.01211 -0.00001 -0.00014 0.00008 -0.00006 -3.01217 D20 0.00296 0.00000 -0.00004 -0.00007 -0.00011 0.00285 D21 -0.46609 0.00003 0.00074 0.00013 0.00087 -0.46522 D22 2.67107 0.00002 -0.00006 0.00070 0.00064 2.67171 D23 2.80108 0.00001 0.00062 0.00026 0.00088 2.80196 D24 -0.34494 0.00001 -0.00019 0.00084 0.00065 -0.34429 D25 0.04812 0.00002 0.00118 0.00024 0.00141 0.04953 D26 -3.08071 0.00000 0.00011 0.00024 0.00035 -3.08036 D27 -3.03030 0.00000 -0.00026 0.00026 0.00000 -3.03029 D28 0.12406 -0.00002 -0.00133 0.00027 -0.00106 0.12300 D29 0.96876 -0.00002 -0.00068 -0.00061 -0.00129 0.96748 D30 -2.22548 -0.00001 -0.00016 -0.00097 -0.00113 -2.22661 D31 -2.23111 -0.00001 0.00065 -0.00064 0.00001 -2.23110 D32 0.85783 0.00001 0.00117 -0.00100 0.00017 0.85800 D33 0.46687 -0.00005 -0.00165 -0.00111 -0.00276 0.46411 D34 -2.77943 -0.00001 -0.00108 -0.00042 -0.00150 -2.78094 D35 -2.68748 -0.00002 -0.00058 -0.00112 -0.00169 -2.68917 D36 0.34940 0.00001 -0.00001 -0.00043 -0.00043 0.34897 D37 0.02389 0.00002 0.00039 0.00077 0.00116 0.02505 D38 3.03895 0.00003 0.00050 0.00062 0.00112 3.04007 D39 -3.01211 -0.00001 -0.00014 0.00008 -0.00006 -3.01217 D40 0.00295 0.00000 -0.00004 -0.00007 -0.00010 0.00285 D41 -0.46612 0.00003 0.00075 0.00014 0.00089 -0.46523 D42 2.67105 0.00002 -0.00005 0.00071 0.00065 2.67171 D43 2.80105 0.00001 0.00062 0.00028 0.00090 2.80195 D44 -0.34496 0.00001 -0.00019 0.00085 0.00066 -0.34430 D45 -0.11000 0.00001 -0.00029 -0.00007 -0.00036 -0.11037 D46 3.08475 0.00000 -0.00079 0.00030 -0.00049 3.08426 D47 3.03605 0.00002 0.00052 -0.00064 -0.00012 3.03593 D48 -0.05238 0.00000 0.00003 -0.00028 -0.00025 -0.05263 D49 -0.11003 0.00001 -0.00029 -0.00006 -0.00035 -0.11037 D50 3.03604 0.00002 0.00053 -0.00064 -0.00011 3.03592 D51 3.08473 0.00000 -0.00078 0.00030 -0.00047 3.08426 D52 -0.05239 0.00000 0.00003 -0.00028 -0.00024 -0.05263 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.005247 0.001800 NO RMS Displacement 0.001484 0.001200 NO Predicted change in Energy=-9.715617D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012420 -0.053100 0.025507 2 6 0 0.023051 -0.027615 1.386727 3 6 0 1.167637 0.049844 2.249583 4 6 0 2.378252 0.598299 1.952742 5 6 0 1.229211 -0.063280 -0.797869 6 6 0 1.443650 -0.941481 -1.815936 7 6 0 0.544184 -1.947616 -2.305068 8 6 0 -0.815751 -1.930350 -2.235885 9 6 0 -1.620898 -0.875088 -1.678585 10 6 0 -1.254306 0.005570 -0.717269 11 6 0 2.199363 1.001663 -0.507261 12 6 0 2.736136 1.237570 0.713518 13 1 0 -2.624564 -0.779612 -2.079389 14 1 0 -1.957563 0.783281 -0.436985 15 1 0 -0.944357 -0.082167 1.877093 16 1 0 1.016173 -0.284250 3.269980 17 1 0 3.105161 0.660120 2.754017 18 1 0 3.516203 1.989245 0.773405 19 1 0 2.538067 1.605131 -1.343365 20 1 0 2.409576 -0.881316 -2.308562 21 1 0 0.997716 -2.757956 -2.864915 22 1 0 -1.348714 -2.726976 -2.741452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361500 0.000000 3 C 2.508313 1.435477 0.000000 4 C 3.120211 2.501822 1.361803 0.000000 5 C 1.469228 2.495707 3.050172 3.053497 0.000000 6 C 2.495707 3.620815 4.193727 4.177000 1.361500 7 C 3.050171 4.193725 5.012323 5.289086 2.508313 8 C 3.053494 4.176997 5.289084 5.842971 3.120210 9 C 2.499464 3.580072 4.905295 5.599161 3.091571 10 C 1.469609 2.461614 3.830140 4.547061 2.485777 11 C 2.485777 3.063158 3.093640 2.499263 1.469610 12 C 3.091572 3.068344 2.496073 1.439592 2.499465 13 H 3.451389 4.425983 5.814531 6.571520 4.123954 14 H 2.189581 2.811816 4.185982 4.954221 3.316991 15 H 2.084380 1.085962 2.148649 3.392416 3.446763 16 H 3.404050 2.144480 1.084330 2.090280 4.079413 17 H 4.185510 3.441200 2.093058 1.083633 4.081469 18 H 4.123956 4.079950 3.384692 2.149534 3.451389 19 H 3.316992 4.055190 4.148044 3.450155 2.189581 20 H 3.446764 4.481012 4.815201 4.510982 2.084380 21 H 4.079411 5.145988 5.837011 6.031596 3.404049 22 H 4.081465 5.119585 6.241248 6.854428 4.185509 6 7 8 9 10 6 C 0.000000 7 C 1.435478 0.000000 8 C 2.501821 1.361802 0.000000 9 C 3.068343 2.496072 1.439592 0.000000 10 C 3.063158 3.093640 2.499262 1.354281 0.000000 11 C 2.461614 3.830141 4.547060 4.414588 3.600574 12 C 3.580073 4.905296 5.599160 5.400854 4.414589 13 H 4.079947 3.384690 2.149533 1.084944 2.085542 14 H 4.055189 4.148044 3.450155 2.098833 1.085340 15 H 4.481011 4.815197 4.510977 3.705304 2.614284 16 H 5.145992 5.837013 6.031595 5.638397 4.597524 17 H 5.119590 6.241252 6.854429 6.658862 5.610990 18 H 4.425981 5.814530 6.571519 6.372319 5.377250 19 H 2.811815 4.185983 4.954221 4.853952 4.163254 20 H 1.085962 2.148650 3.392416 4.079416 4.091798 21 H 2.144480 1.084330 2.090281 3.436526 4.161858 22 H 3.441201 2.093058 1.083633 2.152501 3.401917 11 12 13 14 15 11 C 0.000000 12 C 1.354281 0.000000 13 H 5.377248 6.372319 0.000000 14 H 4.163252 4.853952 2.363263 0.000000 15 H 4.091798 4.079418 4.354684 2.670308 0.000000 16 H 4.161858 3.436526 6.489691 4.870761 2.413431 17 H 3.401919 2.152502 7.633111 5.985719 4.209345 18 H 2.085542 1.084944 7.315327 5.734239 5.040384 19 H 1.085340 2.098833 5.734238 4.659147 5.034442 20 H 2.614285 3.705306 5.040380 5.034440 5.422843 21 H 4.597524 5.638397 4.201406 5.212378 5.780843 22 H 5.610990 6.658862 2.420402 4.243014 5.337554 16 17 18 19 20 16 H 0.000000 17 H 2.349878 0.000000 18 H 4.201407 2.420403 0.000000 19 H 5.212377 4.243015 2.363262 0.000000 20 H 5.780848 5.337562 4.354682 2.670306 0.000000 21 H 6.614870 6.906299 6.489688 4.870762 2.413432 22 H 6.906295 7.842805 7.633109 5.985721 4.209346 21 22 21 H 0.000000 22 H 2.349880 0.000000 Stoichiometry C12H10 Framework group C1[X(C12H10)] Deg. of freedom 60 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 -0.047051 -0.733105 0.208104 2 6 0 0.932553 -1.551747 -0.265061 3 6 0 2.216623 -1.169370 -0.780374 4 6 0 2.921108 -0.047022 -0.466460 5 6 0 0.047050 0.733106 0.208103 6 6 0 -0.932554 1.551748 -0.265060 7 6 0 -2.216624 1.169369 -0.780375 8 6 0 -2.921107 0.047020 -0.466462 9 6 0 -2.521310 -0.967109 0.473820 10 6 0 -1.255695 -1.290063 0.831586 11 6 0 1.255695 1.290063 0.831584 12 6 0 2.521311 0.967110 0.473818 13 1 0 -3.325026 -1.524040 0.943897 14 1 0 -1.114771 -2.045530 1.597989 15 1 0 0.714496 -2.615587 -0.261947 16 1 0 2.709077 -1.897377 -1.415407 17 1 0 3.921183 0.041647 -0.874196 18 1 0 3.325025 1.524046 0.943892 19 1 0 1.114772 2.045533 1.597986 20 1 0 -0.714499 2.615588 -0.261944 21 1 0 -2.709075 1.897374 -1.415412 22 1 0 -3.921180 -0.041654 -0.874200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9640086 0.7624218 0.6272043 Standard basis: 4-31G** (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 382 primitive gaussians, 230 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 615.5186149018 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. SCF Done: E(RHF) = -459.698833053 A.U. after 10 cycles Convg = 0.3492D-08 -V/T = 2.0075 ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 13 230 NBasis= 230 NAE= 41 NBE= 41 NFC= 12 NFV= 0 NROrb= 218 NOA= 29 NOB= 29 NVA= 189 NVB= 189 Disk-based method using ON**2 memory for 29 occupieds at a time. Estimated scratch disk usage= 604825366 words. Actual scratch disk usage= 557461782 words. JobTyp=1 Pass 1: I= 13 to 41 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7665653766D-01 E2= -0.2045253778D+00 alpha-beta T2 = 0.4250520687D+00 E2= -0.1177216441D+01 beta-beta T2 = 0.7665653766D-01 E2= -0.2045253778D+00 ANorm= 0.1256330030D+01 E2 = -0.1586267196D+01 EUMP2 = -0.46128510024944D+03 IDoAtm=1111111111111111111111 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. LinEq1: Iter= 0 NonCon= 1 RMS=3.69D-03 Max=8.16D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.98D-04 Max=2.51D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.79D-04 Max=1.45D-02 LinEq1: Iter= 3 NonCon= 1 RMS=1.79D-04 Max=7.26D-03 LinEq1: Iter= 4 NonCon= 1 RMS=5.79D-05 Max=9.93D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.68D-05 Max=5.31D-04 LinEq1: Iter= 6 NonCon= 1 RMS=5.36D-06 Max=1.08D-04 LinEq1: Iter= 7 NonCon= 1 RMS=1.56D-06 Max=3.34D-05 LinEq1: Iter= 8 NonCon= 1 RMS=5.00D-07 Max=1.57D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.09D-07 Max=4.24D-06 LinEq1: Iter= 10 NonCon= 1 RMS=6.78D-08 Max=2.97D-06 LinEq1: Iter= 11 NonCon= 1 RMS=2.12D-08 Max=5.71D-07 LinEq1: Iter= 12 NonCon= 1 RMS=6.12D-09 Max=1.12D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.76D-09 Max=3.62D-08 LinEq1: Iter= 14 NonCon= 1 RMS=4.29D-10 Max=7.24D-09 LinEq1: Iter= 15 NonCon= 1 RMS=1.11D-10 Max=2.32D-09 LinEq1: Iter= 16 NonCon= 0 RMS=2.81D-11 Max=4.67D-10 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071462 -0.000016577 -0.000057413 2 6 -0.000053384 0.000028125 0.000019110 3 6 0.000026261 0.000008855 0.000028968 4 6 0.000006797 -0.000039819 0.000068806 5 6 -0.000066066 -0.000002934 0.000065505 6 6 0.000038266 0.000027661 -0.000041792 7 6 -0.000021353 -0.000024525 -0.000022434 8 6 0.000022481 -0.000072917 -0.000023642 9 6 -0.000038086 0.000061420 0.000007722 10 6 -0.000070872 -0.000021555 0.000000500 11 6 0.000072362 0.000016393 0.000001685 12 6 0.000008617 0.000049367 -0.000052384 13 1 0.000019769 -0.000000393 0.000005941 14 1 0.000012027 -0.000018663 0.000009794 15 1 0.000017983 -0.000001498 -0.000008821 16 1 -0.000004208 0.000005403 -0.000017204 17 1 -0.000013726 0.000004135 -0.000017243 18 1 -0.000016456 -0.000012480 -0.000000604 19 1 -0.000001020 -0.000023227 0.000006978 20 1 -0.000016771 -0.000002904 0.000010635 21 1 -0.000001661 0.000016435 0.000008385 22 1 0.000007577 0.000019699 0.000007508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072917 RMS 0.000031933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000057220 RMS 0.000015137 Search for a local minimum. Step number 6 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.23D-06 DEPred=-9.72D-07 R= 1.27D+00 SS= 1.41D+00 RLast= 8.13D-03 DXNew= 1.0118D+00 2.4392D-02 Trust test= 1.27D+00 RLast= 8.13D-03 DXMaxT set to 6.02D-01 Eigenvalues --- 0.00997 0.01764 0.01765 0.01911 0.01951 Eigenvalues --- 0.02027 0.02042 0.02139 0.02139 0.02230 Eigenvalues --- 0.02232 0.02240 0.02333 0.02442 0.02446 Eigenvalues --- 0.02595 0.02611 0.02780 0.03090 0.14033 Eigenvalues --- 0.15838 0.15895 0.15930 0.15949 0.15977 Eigenvalues --- 0.15987 0.15999 0.16000 0.16017 0.18631 Eigenvalues --- 0.20423 0.20679 0.21581 0.21879 0.22248 Eigenvalues --- 0.22691 0.23197 0.32071 0.33860 0.33893 Eigenvalues --- 0.33894 0.33903 0.33916 0.33927 0.33927 Eigenvalues --- 0.33960 0.33976 0.34270 0.35152 0.35541 Eigenvalues --- 0.36834 0.37595 0.38368 0.40329 0.52391 Eigenvalues --- 0.52718 0.54663 0.54795 0.56625 0.57744 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.46198565D-08. DIIS coeffs: 1.41386 -0.48979 0.07725 -0.00132 Iteration 1 RMS(Cart)= 0.00104783 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57286 0.00003 0.00003 0.00004 0.00008 2.57294 R2 2.77644 -0.00003 -0.00023 0.00005 -0.00018 2.77626 R3 2.77716 0.00004 0.00018 0.00001 0.00018 2.77734 R4 2.71266 0.00003 0.00011 -0.00004 0.00007 2.71273 R5 2.05217 -0.00002 -0.00003 -0.00001 -0.00004 2.05213 R6 2.57343 0.00000 -0.00010 0.00001 -0.00009 2.57334 R7 2.04909 -0.00002 0.00001 -0.00002 -0.00002 2.04907 R8 2.72043 0.00006 0.00012 0.00004 0.00016 2.72060 R9 2.04777 -0.00002 -0.00002 -0.00003 -0.00005 2.04772 R10 2.57286 0.00003 0.00003 0.00004 0.00008 2.57294 R11 2.77716 0.00004 0.00018 0.00001 0.00018 2.77734 R12 2.71266 0.00003 0.00011 -0.00004 0.00007 2.71273 R13 2.05217 -0.00002 -0.00003 -0.00001 -0.00004 2.05213 R14 2.57343 0.00000 -0.00010 0.00001 -0.00009 2.57334 R15 2.04909 -0.00002 0.00001 -0.00002 -0.00002 2.04907 R16 2.72043 0.00006 0.00012 0.00004 0.00016 2.72059 R17 2.04777 -0.00002 -0.00002 -0.00003 -0.00004 2.04772 R18 2.55922 -0.00001 -0.00010 0.00002 -0.00009 2.55913 R19 2.05025 -0.00002 -0.00001 -0.00003 -0.00004 2.05021 R20 2.05100 -0.00002 -0.00001 -0.00002 -0.00003 2.05097 R21 2.55922 -0.00001 -0.00011 0.00002 -0.00009 2.55913 R22 2.05100 -0.00002 -0.00001 -0.00002 -0.00003 2.05097 R23 2.05025 -0.00002 -0.00001 -0.00003 -0.00004 2.05021 A1 2.15791 0.00000 0.00007 0.00011 0.00018 2.15809 A2 2.10750 -0.00002 -0.00022 -0.00032 -0.00054 2.10696 A3 2.01626 0.00002 0.00016 0.00020 0.00036 2.01662 A4 2.22459 0.00000 0.00009 0.00012 0.00021 2.22480 A5 2.03036 0.00000 0.00003 -0.00008 -0.00005 2.03031 A6 2.02817 0.00000 -0.00011 -0.00004 -0.00015 2.02802 A7 2.21372 0.00001 0.00013 0.00002 0.00015 2.21387 A8 2.02378 -0.00001 -0.00016 -0.00004 -0.00020 2.02357 A9 2.04136 0.00000 0.00007 0.00001 0.00008 2.04144 A10 2.19874 0.00000 -0.00004 -0.00002 -0.00006 2.19868 A11 2.04669 0.00001 0.00012 -0.00001 0.00011 2.04680 A12 2.03132 0.00000 -0.00007 0.00000 -0.00006 2.03126 A13 2.15791 0.00000 0.00007 0.00011 0.00018 2.15809 A14 2.01626 0.00002 0.00016 0.00020 0.00036 2.01662 A15 2.10750 -0.00002 -0.00022 -0.00032 -0.00054 2.10696 A16 2.22459 0.00000 0.00009 0.00012 0.00021 2.22480 A17 2.03036 0.00000 0.00003 -0.00008 -0.00005 2.03031 A18 2.02817 0.00000 -0.00011 -0.00004 -0.00015 2.02802 A19 2.21372 0.00001 0.00013 0.00002 0.00015 2.21387 A20 2.02378 -0.00001 -0.00016 -0.00004 -0.00020 2.02357 A21 2.04136 0.00000 0.00007 0.00001 0.00008 2.04144 A22 2.19874 0.00000 -0.00004 -0.00002 -0.00006 2.19868 A23 2.04669 0.00001 0.00011 -0.00001 0.00011 2.04680 A24 2.03132 0.00000 -0.00007 0.00000 -0.00006 2.03126 A25 2.21439 0.00000 0.00002 0.00008 0.00011 2.21449 A26 2.02515 0.00000 -0.00010 -0.00001 -0.00011 2.02505 A27 2.04364 0.00000 0.00008 -0.00008 0.00000 2.04364 A28 2.17260 0.00000 0.00016 0.00017 0.00033 2.17292 A29 2.04496 -0.00001 -0.00024 -0.00012 -0.00036 2.04460 A30 2.06448 0.00001 0.00009 -0.00005 0.00004 2.06452 A31 2.17260 0.00000 0.00016 0.00017 0.00032 2.17292 A32 2.04496 -0.00001 -0.00024 -0.00012 -0.00036 2.04460 A33 2.06448 0.00001 0.00008 -0.00004 0.00004 2.06452 A34 2.21439 0.00000 0.00002 0.00008 0.00011 2.21449 A35 2.02515 0.00000 -0.00010 -0.00001 -0.00011 2.02504 A36 2.04364 0.00000 0.00008 -0.00008 0.00000 2.04364 D1 0.04954 -0.00001 0.00022 -0.00035 -0.00014 0.04940 D2 -3.08035 -0.00001 0.00001 -0.00016 -0.00015 -3.08051 D3 -3.03029 0.00000 -0.00002 -0.00006 -0.00008 -3.03037 D4 0.12300 0.00000 -0.00022 0.00013 -0.00009 0.12291 D5 2.28035 0.00002 0.00019 0.00107 0.00126 2.28161 D6 -0.92006 0.00002 0.00040 0.00077 0.00118 -0.91888 D7 -0.92006 0.00002 0.00040 0.00077 0.00118 -0.91888 D8 2.16272 0.00001 0.00062 0.00048 0.00109 2.16381 D9 -2.23110 -0.00002 -0.00021 -0.00093 -0.00114 -2.23223 D10 0.85800 -0.00001 -0.00020 -0.00075 -0.00095 0.85705 D11 0.96747 -0.00002 -0.00043 -0.00065 -0.00108 0.96639 D12 -2.22661 -0.00001 -0.00042 -0.00048 -0.00090 -2.22751 D13 0.46411 -0.00001 -0.00062 -0.00005 -0.00067 0.46344 D14 -2.78094 0.00000 -0.00017 -0.00018 -0.00036 -2.78130 D15 -2.68917 -0.00001 -0.00042 -0.00024 -0.00065 -2.68982 D16 0.34896 0.00000 0.00003 -0.00037 -0.00034 0.34862 D17 0.02505 0.00000 0.00037 -0.00001 0.00036 0.02541 D18 3.04007 0.00000 0.00040 -0.00023 0.00017 3.04024 D19 -3.01217 0.00000 -0.00007 0.00013 0.00006 -3.01211 D20 0.00285 0.00000 -0.00004 -0.00009 -0.00013 0.00272 D21 -0.46522 0.00001 0.00005 0.00016 0.00021 -0.46501 D22 2.67171 0.00001 0.00019 -0.00002 0.00016 2.67188 D23 2.80196 0.00001 0.00001 0.00038 0.00039 2.80235 D24 -0.34429 0.00000 0.00014 0.00020 0.00034 -0.34395 D25 0.04953 -0.00001 0.00022 -0.00035 -0.00013 0.04940 D26 -3.08036 -0.00001 0.00001 -0.00016 -0.00015 -3.08051 D27 -3.03029 0.00000 -0.00002 -0.00006 -0.00008 -3.03037 D28 0.12300 0.00000 -0.00022 0.00013 -0.00009 0.12291 D29 0.96748 -0.00002 -0.00043 -0.00066 -0.00108 0.96639 D30 -2.22661 -0.00001 -0.00042 -0.00048 -0.00090 -2.22751 D31 -2.23110 -0.00002 -0.00021 -0.00093 -0.00114 -2.23224 D32 0.85800 -0.00001 -0.00021 -0.00075 -0.00095 0.85705 D33 0.46411 -0.00001 -0.00062 -0.00005 -0.00067 0.46344 D34 -2.78094 0.00000 -0.00018 -0.00018 -0.00036 -2.78130 D35 -2.68917 -0.00001 -0.00042 -0.00024 -0.00065 -2.68982 D36 0.34897 0.00000 0.00003 -0.00037 -0.00035 0.34862 D37 0.02505 0.00000 0.00037 -0.00001 0.00035 0.02541 D38 3.04007 0.00000 0.00040 -0.00023 0.00017 3.04024 D39 -3.01217 0.00000 -0.00007 0.00012 0.00006 -3.01211 D40 0.00285 0.00000 -0.00004 -0.00010 -0.00013 0.00272 D41 -0.46523 0.00001 0.00006 0.00016 0.00022 -0.46501 D42 2.67171 0.00001 0.00019 -0.00002 0.00017 2.67188 D43 2.80195 0.00001 0.00001 0.00038 0.00039 2.80235 D44 -0.34430 0.00001 0.00015 0.00020 0.00035 -0.34395 D45 -0.11037 0.00001 0.00008 0.00015 0.00023 -0.11014 D46 3.08426 0.00000 0.00008 -0.00003 0.00005 3.08431 D47 3.03593 0.00001 -0.00006 0.00033 0.00027 3.03620 D48 -0.05263 0.00000 -0.00005 0.00015 0.00010 -0.05253 D49 -0.11037 0.00001 0.00008 0.00015 0.00023 -0.11014 D50 3.03592 0.00001 -0.00005 0.00033 0.00028 3.03620 D51 3.08426 0.00000 0.00009 -0.00003 0.00006 3.08432 D52 -0.05263 0.00000 -0.00005 0.00015 0.00010 -0.05253 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003656 0.001800 NO RMS Displacement 0.001048 0.001200 YES Predicted change in Energy=-1.741425D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012562 -0.053376 0.025636 2 6 0 0.023031 -0.027155 1.386884 3 6 0 1.167353 0.050991 2.250087 4 6 0 2.378209 0.598820 1.953295 5 6 0 1.229227 -0.063597 -0.797759 6 6 0 1.443498 -0.941290 -1.816354 7 6 0 0.544031 -1.947108 -2.306238 8 6 0 -0.815841 -1.930368 -2.236642 9 6 0 -1.621163 -0.875675 -1.678298 10 6 0 -1.254578 0.004588 -0.716682 11 6 0 2.200129 1.000783 -0.507099 12 6 0 2.736671 1.237132 0.713645 13 1 0 -2.625006 -0.780407 -2.078654 14 1 0 -1.958051 0.781799 -0.435613 15 1 0 -0.944431 -0.081620 1.877108 16 1 0 1.015327 -0.282316 3.270648 17 1 0 3.104859 0.661171 2.754732 18 1 0 3.517057 1.988464 0.773310 19 1 0 2.539373 1.603519 -1.343492 20 1 0 2.409411 -0.880957 -2.308941 21 1 0 0.997751 -2.756822 -2.866820 22 1 0 -1.348771 -2.726656 -2.742724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361540 0.000000 3 C 2.508509 1.435513 0.000000 4 C 3.120499 2.501905 1.361755 0.000000 5 C 1.469135 2.495777 3.050627 3.054056 0.000000 6 C 2.495776 3.621340 4.194856 4.178023 1.361540 7 C 3.050626 4.194855 5.014083 5.290518 2.508509 8 C 3.054055 4.178021 5.290517 5.844170 3.120500 9 C 2.499725 3.580321 4.905786 5.599784 3.091851 10 C 1.469707 2.461358 3.830094 4.547421 2.486063 11 C 2.486063 3.063263 3.093672 2.499365 1.469707 12 C 3.091850 3.068471 2.496066 1.439677 2.499725 13 H 3.451576 4.425996 5.814740 6.571989 4.124272 14 H 2.189425 2.810799 4.185118 4.954141 3.317316 15 H 2.084366 1.085942 2.148564 3.392454 3.446742 16 H 3.404123 2.144371 1.084320 2.090279 4.079893 17 H 4.185791 3.441288 2.093064 1.083609 4.082092 18 H 4.124271 4.080124 3.384639 2.149523 3.451576 19 H 3.317317 4.055371 4.148084 3.450247 2.189426 20 H 3.446742 4.481396 4.816220 4.511914 2.084366 21 H 4.079892 5.147344 5.839119 6.033200 3.404123 22 H 4.082092 5.120821 6.242945 6.855783 4.185791 6 7 8 9 10 6 C 0.000000 7 C 1.435513 0.000000 8 C 2.501905 1.361755 0.000000 9 C 3.068471 2.496066 1.439676 0.000000 10 C 3.063263 3.093671 2.499364 1.354235 0.000000 11 C 2.461358 3.830094 4.547421 4.415323 3.601573 12 C 3.580322 4.905787 5.599784 5.401487 4.415322 13 H 4.080124 3.384640 2.149523 1.084925 2.085487 14 H 4.055369 4.148083 3.450247 2.098805 1.085326 15 H 4.481395 4.816218 4.511911 3.705321 2.613689 16 H 5.147346 5.839119 6.033199 5.638725 4.597128 17 H 5.120823 6.242946 6.855784 6.659499 5.611284 18 H 4.425998 5.814742 6.571990 6.372988 5.378135 19 H 2.810799 4.185119 4.954143 4.854746 4.164558 20 H 1.085942 2.148565 3.392454 4.079616 4.091979 21 H 2.144371 1.084320 2.090279 3.436569 4.161906 22 H 3.441288 2.093064 1.083609 2.152517 3.401972 11 12 13 14 15 11 C 0.000000 12 C 1.354235 0.000000 13 H 5.378136 6.372988 0.000000 14 H 4.164556 4.854744 2.363240 0.000000 15 H 4.091980 4.079616 4.354388 2.668632 0.000000 16 H 4.161907 3.436569 6.489619 4.869260 2.413065 17 H 3.401972 2.152518 7.633552 5.985475 4.209360 18 H 2.085488 1.084925 7.316097 5.735359 5.040684 19 H 1.085326 2.098804 5.735362 4.661147 5.034765 20 H 2.613690 3.705323 5.040685 5.034764 5.423118 21 H 4.597128 5.638726 4.201404 5.212425 5.782182 22 H 5.611284 6.659499 2.420259 4.243023 5.338778 16 17 18 19 20 16 H 0.000000 17 H 2.349995 0.000000 18 H 4.201403 2.420258 0.000000 19 H 5.212426 4.243023 2.363239 0.000000 20 H 5.782184 5.338782 4.354391 2.668633 0.000000 21 H 6.617553 6.908287 6.489621 4.869261 2.413065 22 H 6.908285 7.844374 7.633553 5.985477 4.209360 21 22 21 H 0.000000 22 H 2.349995 0.000000 Stoichiometry C12H10 Framework group C1[X(C12H10)] Deg. of freedom 60 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 -0.046898 -0.733068 0.207820 2 6 0 0.933067 -1.551744 -0.264654 3 6 0 2.217479 -1.169633 -0.779410 4 6 0 2.921707 -0.047003 -0.466136 5 6 0 0.046898 0.733070 0.207819 6 6 0 -0.933068 1.551745 -0.264654 7 6 0 -2.217480 1.169632 -0.779411 8 6 0 -2.921707 0.047002 -0.466136 9 6 0 -2.521375 -0.967824 0.473295 10 6 0 -1.255678 -1.290777 0.830598 11 6 0 1.255678 1.290778 0.830596 12 6 0 2.521375 0.967824 0.473295 13 1 0 -3.324885 -1.525273 0.943066 14 1 0 -1.114429 -2.046854 1.596318 15 1 0 0.715066 -2.615574 -0.261397 16 1 0 2.710176 -1.898143 -1.413660 17 1 0 3.921968 0.041482 -0.873391 18 1 0 3.324886 1.525271 0.943065 19 1 0 1.114431 2.046858 1.596315 20 1 0 -0.715068 2.615575 -0.261397 21 1 0 -2.710177 1.898141 -1.413661 22 1 0 -3.921967 -0.041485 -0.873392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9641244 0.7623098 0.6269381 Standard basis: 4-31G** (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 382 primitive gaussians, 230 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 615.4869808991 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. SCF Done: E(RHF) = -459.698859641 A.U. after 9 cycles Convg = 0.8851D-08 -V/T = 2.0075 ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 13 230 NBasis= 230 NAE= 41 NBE= 41 NFC= 12 NFV= 0 NROrb= 218 NOA= 29 NOB= 29 NVA= 189 NVB= 189 Disk-based method using ON**2 memory for 29 occupieds at a time. Estimated scratch disk usage= 604825366 words. Actual scratch disk usage= 557461782 words. JobTyp=1 Pass 1: I= 13 to 41 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7665291054D-01 E2= -0.2045181747D+00 alpha-beta T2 = 0.4250468686D+00 E2= -0.1177204534D+01 beta-beta T2 = 0.7665291054D-01 E2= -0.2045181747D+00 ANorm= 0.1256325073D+01 E2 = -0.1586240883D+01 EUMP2 = -0.46128510052454D+03 IDoAtm=1111111111111111111111 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. LinEq1: Iter= 0 NonCon= 1 RMS=3.69D-03 Max=8.16D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.98D-04 Max=2.51D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.79D-04 Max=1.45D-02 LinEq1: Iter= 3 NonCon= 1 RMS=1.79D-04 Max=7.26D-03 LinEq1: Iter= 4 NonCon= 1 RMS=5.79D-05 Max=9.90D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.68D-05 Max=5.30D-04 LinEq1: Iter= 6 NonCon= 1 RMS=5.36D-06 Max=1.08D-04 LinEq1: Iter= 7 NonCon= 1 RMS=1.55D-06 Max=3.33D-05 LinEq1: Iter= 8 NonCon= 1 RMS=4.97D-07 Max=1.53D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.07D-07 Max=4.10D-06 LinEq1: Iter= 10 NonCon= 1 RMS=6.62D-08 Max=2.91D-06 LinEq1: Iter= 11 NonCon= 1 RMS=2.10D-08 Max=5.87D-07 LinEq1: Iter= 12 NonCon= 1 RMS=6.09D-09 Max=1.15D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.76D-09 Max=3.63D-08 LinEq1: Iter= 14 NonCon= 1 RMS=4.29D-10 Max=7.24D-09 LinEq1: Iter= 15 NonCon= 1 RMS=1.11D-10 Max=2.32D-09 LinEq1: Iter= 16 NonCon= 0 RMS=2.81D-11 Max=4.66D-10 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014991 -0.000032180 -0.000023330 2 6 -0.000004226 0.000044554 0.000009751 3 6 -0.000012925 -0.000019316 0.000020773 4 6 0.000016077 0.000006450 0.000008233 5 6 0.000022864 0.000001752 0.000035556 6 6 -0.000013629 0.000023034 -0.000037014 7 6 0.000023329 -0.000019806 -0.000004871 8 6 -0.000015269 -0.000008984 -0.000007753 9 6 -0.000010301 0.000008259 -0.000021481 10 6 0.000006065 0.000010859 0.000023505 11 6 -0.000005717 -0.000011039 -0.000023349 12 6 0.000001778 0.000023211 0.000009375 13 1 0.000004984 0.000002157 0.000008208 14 1 -0.000004783 -0.000018306 0.000002702 15 1 0.000004086 -0.000003211 -0.000008510 16 1 0.000007835 0.000002865 -0.000006569 17 1 -0.000007291 -0.000001904 -0.000003686 18 1 -0.000003891 -0.000006141 -0.000006704 19 1 0.000012417 -0.000011183 0.000009086 20 1 -0.000003714 0.000001822 0.000009074 21 1 -0.000009328 0.000002685 0.000004296 22 1 0.000006632 0.000004423 0.000002708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044554 RMS 0.000014880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000017164 RMS 0.000006896 Search for a local minimum. Step number 7 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.75D-07 DEPred=-1.74D-07 R= 1.58D+00 Trust test= 1.58D+00 RLast= 4.42D-03 DXMaxT set to 6.02D-01 Eigenvalues --- 0.00757 0.01116 0.01764 0.01911 0.01955 Eigenvalues --- 0.02027 0.02055 0.02139 0.02189 0.02232 Eigenvalues --- 0.02240 0.02252 0.02282 0.02445 0.02446 Eigenvalues --- 0.02611 0.02707 0.02735 0.03086 0.15710 Eigenvalues --- 0.15895 0.15916 0.15949 0.15977 0.15983 Eigenvalues --- 0.15999 0.16000 0.16018 0.16191 0.18639 Eigenvalues --- 0.20353 0.20808 0.21581 0.21823 0.22248 Eigenvalues --- 0.22994 0.23200 0.32783 0.33860 0.33886 Eigenvalues --- 0.33893 0.33907 0.33917 0.33927 0.33927 Eigenvalues --- 0.33960 0.33970 0.34120 0.35153 0.35572 Eigenvalues --- 0.36835 0.37532 0.38369 0.39297 0.52720 Eigenvalues --- 0.53209 0.54299 0.54796 0.56619 0.56626 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.74953701D-08. DIIS coeffs: 2.02144 -1.09016 0.01456 0.06297 -0.00882 Iteration 1 RMS(Cart)= 0.00130935 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57294 0.00001 0.00009 0.00000 0.00009 2.57303 R2 2.77626 0.00001 -0.00004 -0.00002 -0.00006 2.77620 R3 2.77734 -0.00001 0.00017 -0.00008 0.00009 2.77743 R4 2.71273 0.00001 0.00005 -0.00001 0.00004 2.71277 R5 2.05213 -0.00001 -0.00007 0.00004 -0.00003 2.05210 R6 2.57334 0.00001 -0.00003 -0.00002 -0.00006 2.57329 R7 2.04907 -0.00001 -0.00005 0.00003 -0.00002 2.04904 R8 2.72060 0.00001 0.00013 -0.00005 0.00008 2.72068 R9 2.04772 -0.00001 -0.00007 0.00004 -0.00004 2.04769 R10 2.57294 0.00001 0.00009 0.00000 0.00009 2.57303 R11 2.77734 -0.00001 0.00017 -0.00008 0.00009 2.77743 R12 2.71273 0.00001 0.00005 -0.00001 0.00004 2.71277 R13 2.05213 -0.00001 -0.00007 0.00004 -0.00003 2.05210 R14 2.57334 0.00001 -0.00003 -0.00003 -0.00005 2.57329 R15 2.04907 -0.00001 -0.00005 0.00003 -0.00002 2.04904 R16 2.72059 0.00001 0.00013 -0.00005 0.00008 2.72068 R17 2.04772 -0.00001 -0.00007 0.00004 -0.00004 2.04769 R18 2.55913 0.00001 -0.00002 -0.00001 -0.00004 2.55910 R19 2.05021 -0.00001 -0.00006 0.00003 -0.00003 2.05018 R20 2.05097 -0.00001 -0.00006 0.00003 -0.00003 2.05094 R21 2.55913 0.00001 -0.00003 -0.00001 -0.00004 2.55910 R22 2.05097 -0.00001 -0.00006 0.00003 -0.00003 2.05094 R23 2.05021 -0.00001 -0.00006 0.00003 -0.00003 2.05018 A1 2.15809 0.00000 0.00013 0.00005 0.00018 2.15826 A2 2.10696 0.00000 -0.00044 -0.00013 -0.00057 2.10639 A3 2.01662 0.00001 0.00030 0.00006 0.00036 2.01699 A4 2.22480 0.00001 0.00019 0.00009 0.00027 2.22507 A5 2.03031 -0.00001 -0.00010 -0.00006 -0.00016 2.03015 A6 2.02802 0.00000 -0.00009 -0.00003 -0.00012 2.02790 A7 2.21387 0.00000 0.00009 -0.00003 0.00006 2.21393 A8 2.02357 0.00001 -0.00008 0.00003 -0.00005 2.02352 A9 2.04144 0.00000 0.00001 0.00001 0.00002 2.04146 A10 2.19868 0.00000 -0.00006 0.00000 -0.00006 2.19862 A11 2.04680 0.00000 0.00004 0.00003 0.00007 2.04687 A12 2.03126 0.00000 -0.00001 0.00001 0.00000 2.03126 A13 2.15809 0.00000 0.00012 0.00005 0.00018 2.15826 A14 2.01662 0.00001 0.00030 0.00006 0.00036 2.01699 A15 2.10696 -0.00001 -0.00044 -0.00013 -0.00057 2.10639 A16 2.22480 0.00001 0.00019 0.00009 0.00027 2.22508 A17 2.03031 -0.00001 -0.00010 -0.00006 -0.00016 2.03015 A18 2.02802 0.00000 -0.00009 -0.00003 -0.00012 2.02790 A19 2.21387 0.00000 0.00009 -0.00003 0.00006 2.21393 A20 2.02357 0.00001 -0.00008 0.00003 -0.00005 2.02352 A21 2.04144 0.00000 0.00001 0.00001 0.00002 2.04146 A22 2.19868 0.00000 -0.00006 0.00000 -0.00006 2.19862 A23 2.04680 0.00000 0.00004 0.00003 0.00007 2.04686 A24 2.03126 0.00000 -0.00001 0.00001 0.00000 2.03126 A25 2.21449 0.00000 0.00010 0.00003 0.00012 2.21462 A26 2.02505 0.00001 -0.00005 0.00000 -0.00005 2.02500 A27 2.04364 -0.00001 -0.00005 -0.00003 -0.00008 2.04356 A28 2.17292 0.00000 0.00026 0.00016 0.00042 2.17334 A29 2.04460 0.00000 -0.00020 -0.00009 -0.00029 2.04431 A30 2.06452 -0.00001 -0.00005 -0.00009 -0.00013 2.06439 A31 2.17292 0.00000 0.00025 0.00016 0.00041 2.17334 A32 2.04460 0.00000 -0.00020 -0.00009 -0.00029 2.04431 A33 2.06452 -0.00001 -0.00005 -0.00009 -0.00013 2.06439 A34 2.21449 0.00000 0.00010 0.00003 0.00012 2.21462 A35 2.02504 0.00001 -0.00005 0.00000 -0.00005 2.02500 A36 2.04364 -0.00001 -0.00005 -0.00003 -0.00008 2.04356 D1 0.04940 -0.00001 -0.00035 -0.00025 -0.00060 0.04880 D2 -3.08051 0.00000 -0.00014 -0.00014 -0.00028 -3.08079 D3 -3.03037 0.00000 0.00000 0.00000 -0.00001 -3.03037 D4 0.12291 0.00000 0.00021 0.00011 0.00032 0.12323 D5 2.28161 0.00002 0.00143 0.00069 0.00213 2.28374 D6 -0.91888 0.00001 0.00108 0.00045 0.00153 -0.91735 D7 -0.91888 0.00001 0.00108 0.00045 0.00153 -0.91735 D8 2.16381 0.00000 0.00072 0.00021 0.00093 2.16474 D9 -2.23223 -0.00001 -0.00122 -0.00057 -0.00180 -2.23403 D10 0.85705 -0.00001 -0.00115 -0.00081 -0.00196 0.85509 D11 0.96639 -0.00001 -0.00089 -0.00035 -0.00124 0.96515 D12 -2.22751 -0.00001 -0.00082 -0.00058 -0.00141 -2.22891 D13 0.46344 0.00000 -0.00033 0.00011 -0.00022 0.46322 D14 -2.78130 0.00000 -0.00021 0.00022 0.00001 -2.78129 D15 -2.68982 0.00000 -0.00054 0.00000 -0.00055 -2.69037 D16 0.34862 0.00000 -0.00042 0.00011 -0.00031 0.34831 D17 0.02541 0.00000 0.00024 -0.00015 0.00009 0.02550 D18 3.04024 0.00000 0.00000 0.00022 0.00022 3.04046 D19 -3.01211 0.00000 0.00012 -0.00026 -0.00014 -3.01226 D20 0.00272 0.00000 -0.00012 0.00011 -0.00001 0.00270 D21 -0.46501 0.00000 0.00012 0.00018 0.00030 -0.46471 D22 2.67188 0.00001 0.00018 0.00036 0.00054 2.67242 D23 2.80235 0.00000 0.00035 -0.00019 0.00017 2.80251 D24 -0.34395 0.00000 0.00041 -0.00001 0.00041 -0.34354 D25 0.04940 -0.00001 -0.00035 -0.00025 -0.00060 0.04880 D26 -3.08051 0.00000 -0.00014 -0.00014 -0.00028 -3.08078 D27 -3.03037 0.00000 0.00000 0.00000 0.00000 -3.03037 D28 0.12291 0.00000 0.00021 0.00011 0.00032 0.12323 D29 0.96639 -0.00001 -0.00090 -0.00035 -0.00124 0.96515 D30 -2.22751 -0.00001 -0.00082 -0.00059 -0.00141 -2.22892 D31 -2.23224 -0.00001 -0.00122 -0.00057 -0.00180 -2.23403 D32 0.85705 -0.00001 -0.00115 -0.00081 -0.00196 0.85509 D33 0.46344 0.00000 -0.00033 0.00011 -0.00023 0.46322 D34 -2.78130 0.00000 -0.00021 0.00022 0.00001 -2.78129 D35 -2.68982 0.00000 -0.00054 0.00000 -0.00055 -2.69037 D36 0.34862 0.00000 -0.00042 0.00011 -0.00031 0.34831 D37 0.02541 0.00000 0.00024 -0.00015 0.00009 0.02550 D38 3.04024 0.00000 0.00000 0.00022 0.00022 3.04046 D39 -3.01211 0.00000 0.00012 -0.00026 -0.00014 -3.01225 D40 0.00272 0.00000 -0.00012 0.00011 -0.00001 0.00270 D41 -0.46501 0.00000 0.00012 0.00018 0.00030 -0.46471 D42 2.67188 0.00001 0.00018 0.00036 0.00054 2.67242 D43 2.80235 0.00000 0.00036 -0.00019 0.00017 2.80252 D44 -0.34395 0.00000 0.00042 -0.00001 0.00041 -0.34354 D45 -0.11014 0.00000 0.00022 0.00004 0.00026 -0.10988 D46 3.08431 0.00000 0.00015 0.00028 0.00043 3.08474 D47 3.03620 0.00000 0.00016 -0.00014 0.00002 3.03622 D48 -0.05253 0.00000 0.00009 0.00010 0.00019 -0.05234 D49 -0.11014 0.00000 0.00022 0.00004 0.00026 -0.10987 D50 3.03620 0.00000 0.00016 -0.00014 0.00002 3.03622 D51 3.08432 0.00000 0.00015 0.00028 0.00043 3.08475 D52 -0.05253 0.00000 0.00009 0.00010 0.00019 -0.05234 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004319 0.001800 NO RMS Displacement 0.001309 0.001200 NO Predicted change in Energy=-1.171023D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012749 -0.053964 0.025893 2 6 0 0.023025 -0.026525 1.387165 3 6 0 1.167006 0.052369 2.250789 4 6 0 2.378069 0.599678 1.954013 5 6 0 1.229357 -0.064212 -0.797530 6 6 0 1.443282 -0.941079 -1.816972 7 6 0 0.543869 -1.946559 -2.307715 8 6 0 -0.815960 -1.930242 -2.237756 9 6 0 -1.621368 -0.876247 -1.678108 10 6 0 -1.254743 0.003389 -0.715962 11 6 0 2.200913 0.999635 -0.506875 12 6 0 2.737129 1.236740 0.713843 13 1 0 -2.625499 -0.781158 -2.077743 14 1 0 -1.958660 0.779776 -0.433791 15 1 0 -0.944550 -0.080855 1.877146 16 1 0 1.014503 -0.280058 3.271553 17 1 0 3.104457 0.662579 2.755619 18 1 0 3.517972 1.987612 0.773045 19 1 0 2.541094 1.601327 -1.343619 20 1 0 2.409196 -0.880455 -2.309486 21 1 0 0.997671 -2.755650 -2.869106 22 1 0 -1.348864 -2.726183 -2.744371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361588 0.000000 3 C 2.508741 1.435536 0.000000 4 C 3.120839 2.501935 1.361725 0.000000 5 C 1.469103 2.495907 3.051185 3.054714 0.000000 6 C 2.495906 3.622159 4.196421 4.179484 1.361588 7 C 3.051185 4.196421 5.016371 5.292441 2.508741 8 C 3.054715 4.179484 5.292442 5.845788 3.120840 9 C 2.500021 3.580776 4.906485 5.600549 3.092159 10 C 1.469753 2.461042 3.829997 4.547708 2.486358 11 C 2.486358 3.063264 3.093702 2.499464 1.469752 12 C 3.092158 3.068479 2.496042 1.439720 2.500020 13 H 3.451731 4.426030 5.814986 6.572477 4.124666 14 H 2.189266 2.809462 4.184003 4.953914 3.317841 15 H 2.084295 1.085926 2.148494 3.392466 3.446744 16 H 3.404253 2.144347 1.084308 2.090253 4.080464 17 H 4.186108 3.441330 2.093066 1.083590 4.082780 18 H 4.124665 4.080263 3.384662 2.149518 3.451731 19 H 3.317842 4.055582 4.148151 3.450254 2.189266 20 H 3.446743 4.481990 4.817604 4.513224 2.084295 21 H 4.080465 5.149165 5.841829 6.035412 3.404254 22 H 4.082782 5.122483 6.245125 6.857565 4.186109 6 7 8 9 10 6 C 0.000000 7 C 1.435536 0.000000 8 C 2.501935 1.361726 0.000000 9 C 3.068479 2.496042 1.439719 0.000000 10 C 3.063264 3.093701 2.499464 1.354216 0.000000 11 C 2.461043 3.829997 4.547709 4.415943 3.602469 12 C 3.580777 4.906485 5.600550 5.402096 4.415942 13 H 4.080264 3.384663 2.149518 1.084910 2.085410 14 H 4.055581 4.148150 3.450254 2.098691 1.085309 15 H 4.481990 4.817604 4.513223 3.705478 2.612953 16 H 5.149164 5.841828 6.035411 5.639362 4.596748 17 H 5.122481 6.245123 6.857564 6.660281 5.611508 18 H 4.426032 5.814987 6.572478 6.373590 5.378949 19 H 2.809463 4.184004 4.953915 4.855547 4.166021 20 H 1.085926 2.148494 3.392467 4.079718 4.092060 21 H 2.144347 1.084308 2.090253 3.436567 4.161934 22 H 3.441329 2.093065 1.083590 2.152543 3.402039 11 12 13 14 15 11 C 0.000000 12 C 1.354215 0.000000 13 H 5.378950 6.373590 0.000000 14 H 4.166020 4.855545 2.363000 0.000000 15 H 4.092060 4.079717 4.353983 2.666372 0.000000 16 H 4.161935 3.436568 6.489660 4.867496 2.412869 17 H 3.402039 2.152543 7.634013 5.985083 4.209378 18 H 2.085411 1.084910 7.316783 5.736621 5.041002 19 H 1.085309 2.098691 5.736624 4.663744 5.035154 20 H 2.612954 3.705479 5.041004 5.035153 5.423547 21 H 4.596748 5.639363 4.201456 5.212474 5.783913 22 H 5.611509 6.660281 2.420189 4.242922 5.340380 16 17 18 19 20 16 H 0.000000 17 H 2.350034 0.000000 18 H 4.201456 2.420188 0.000000 19 H 5.212475 4.242921 2.363001 0.000000 20 H 5.783912 5.340378 4.353986 2.666372 0.000000 21 H 6.620916 6.910888 6.489662 4.867496 2.412869 22 H 6.910888 7.846380 7.634015 5.985084 4.209377 21 22 21 H 0.000000 22 H 2.350032 0.000000 Stoichiometry C12H10 Framework group C1[X(C12H10)] Deg. of freedom 60 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 -0.046682 -0.733066 0.207204 2 6 0 0.933924 -1.551707 -0.264135 3 6 0 2.218671 -1.169825 -0.778290 4 6 0 2.922519 -0.046846 -0.465539 5 6 0 0.046683 0.733067 0.207203 6 6 0 -0.933925 1.551707 -0.264136 7 6 0 -2.218671 1.169825 -0.778290 8 6 0 -2.922519 0.046846 -0.465538 9 6 0 -2.521359 -0.968715 0.472812 10 6 0 -1.255454 -1.291618 0.829347 11 6 0 1.255455 1.291619 0.829346 12 6 0 2.521359 0.968714 0.472813 13 1 0 -3.324458 -1.527026 0.942227 14 1 0 -1.113842 -2.048653 1.594030 15 1 0 0.716013 -2.615538 -0.260643 16 1 0 2.711807 -1.898744 -1.411707 17 1 0 3.922969 0.041561 -0.872296 18 1 0 3.324460 1.527022 0.942228 19 1 0 1.113843 2.048655 1.594028 20 1 0 -0.716013 2.615538 -0.260645 21 1 0 -2.711809 1.898744 -1.411705 22 1 0 -3.922970 -0.041559 -0.872294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9643645 0.7621615 0.6266098 Standard basis: 4-31G** (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 382 primitive gaussians, 230 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 615.4508134395 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. SCF Done: E(RHF) = -459.698880866 A.U. after 9 cycles Convg = 0.9451D-08 -V/T = 2.0075 ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 13 230 NBasis= 230 NAE= 41 NBE= 41 NFC= 12 NFV= 0 NROrb= 218 NOA= 29 NOB= 29 NVA= 189 NVB= 189 Disk-based method using ON**2 memory for 29 occupieds at a time. Estimated scratch disk usage= 604825366 words. Actual scratch disk usage= 557461782 words. JobTyp=1 Pass 1: I= 13 to 41 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7665026215D-01 E2= -0.2045121010D+00 alpha-beta T2 = 0.4250464522D+00 E2= -0.1177195635D+01 beta-beta T2 = 0.7665026215D-01 E2= -0.2045121010D+00 ANorm= 0.1256322800D+01 E2 = -0.1586219837D+01 EUMP2 = -0.46128510070307D+03 IDoAtm=1111111111111111111111 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. LinEq1: Iter= 0 NonCon= 1 RMS=3.69D-03 Max=8.16D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.98D-04 Max=2.51D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.79D-04 Max=1.44D-02 LinEq1: Iter= 3 NonCon= 1 RMS=1.79D-04 Max=7.25D-03 LinEq1: Iter= 4 NonCon= 1 RMS=5.78D-05 Max=9.86D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.68D-05 Max=5.30D-04 LinEq1: Iter= 6 NonCon= 1 RMS=5.36D-06 Max=1.08D-04 LinEq1: Iter= 7 NonCon= 1 RMS=1.55D-06 Max=3.33D-05 LinEq1: Iter= 8 NonCon= 1 RMS=4.93D-07 Max=1.46D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.03D-07 Max=3.95D-06 LinEq1: Iter= 10 NonCon= 1 RMS=6.39D-08 Max=2.81D-06 LinEq1: Iter= 11 NonCon= 1 RMS=2.06D-08 Max=6.10D-07 LinEq1: Iter= 12 NonCon= 1 RMS=6.05D-09 Max=1.21D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.76D-09 Max=3.62D-08 LinEq1: Iter= 14 NonCon= 1 RMS=4.28D-10 Max=7.23D-09 LinEq1: Iter= 15 NonCon= 1 RMS=1.11D-10 Max=2.32D-09 LinEq1: Iter= 16 NonCon= 0 RMS=2.81D-11 Max=4.65D-10 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048762 -0.000010682 0.000007180 2 6 0.000020202 0.000027291 -0.000000438 3 6 -0.000017673 -0.000024139 0.000003834 4 6 0.000006322 0.000021396 -0.000022472 5 6 0.000048855 0.000009397 -0.000006804 6 6 -0.000029446 0.000008744 -0.000013889 7 6 0.000026274 -0.000009895 0.000009806 8 6 -0.000018168 0.000024907 0.000003514 9 6 0.000003824 -0.000025126 -0.000021237 10 6 0.000042076 0.000010363 0.000025797 11 6 -0.000037230 -0.000028284 -0.000018668 12 6 0.000003785 -0.000003668 0.000033301 13 1 -0.000003012 0.000005811 0.000002882 14 1 -0.000010235 -0.000005963 -0.000000141 15 1 -0.000006054 -0.000000476 -0.000002289 16 1 0.000006108 0.000000160 0.000001848 17 1 -0.000001039 -0.000000589 0.000004887 18 1 0.000000717 0.000003007 -0.000006577 19 1 0.000011518 0.000000760 0.000002216 20 1 0.000005153 0.000003812 0.000000932 21 1 -0.000005124 -0.000003750 -0.000000388 22 1 0.000001909 -0.000003077 -0.000003295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048855 RMS 0.000016977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000028030 RMS 0.000006844 Search for a local minimum. Step number 8 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.79D-07 DEPred=-1.17D-07 R= 1.52D+00 Trust test= 1.52D+00 RLast= 6.08D-03 DXMaxT set to 6.02D-01 Eigenvalues --- 0.00515 0.01031 0.01764 0.01911 0.01973 Eigenvalues --- 0.02027 0.02040 0.02139 0.02201 0.02232 Eigenvalues --- 0.02235 0.02240 0.02278 0.02445 0.02461 Eigenvalues --- 0.02572 0.02611 0.02731 0.03083 0.14779 Eigenvalues --- 0.15872 0.15895 0.15919 0.15949 0.15977 Eigenvalues --- 0.15992 0.15999 0.16000 0.16024 0.18646 Eigenvalues --- 0.20576 0.20821 0.21582 0.21830 0.22248 Eigenvalues --- 0.23143 0.23203 0.32527 0.33860 0.33880 Eigenvalues --- 0.33893 0.33906 0.33916 0.33927 0.33927 Eigenvalues --- 0.33958 0.33960 0.34140 0.35155 0.35350 Eigenvalues --- 0.36836 0.37636 0.38369 0.45430 0.52721 Eigenvalues --- 0.53065 0.54798 0.55144 0.56626 0.58053 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.22839934D-08. DIIS coeffs: 1.77065 -1.05786 0.11640 0.21402 -0.04321 Iteration 1 RMS(Cart)= 0.00062425 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57303 0.00000 0.00004 -0.00001 0.00003 2.57306 R2 2.77620 0.00002 0.00007 0.00002 0.00009 2.77629 R3 2.77743 -0.00003 -0.00007 -0.00001 -0.00008 2.77735 R4 2.71277 -0.00001 -0.00005 0.00002 -0.00002 2.71275 R5 2.05210 0.00000 0.00001 0.00000 0.00001 2.05211 R6 2.57329 0.00001 0.00003 -0.00003 0.00000 2.57329 R7 2.04904 0.00000 -0.00001 0.00000 0.00000 2.04904 R8 2.72068 -0.00002 -0.00005 0.00000 -0.00004 2.72063 R9 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R10 2.57303 0.00000 0.00004 -0.00001 0.00003 2.57306 R11 2.77743 -0.00003 -0.00007 -0.00001 -0.00008 2.77735 R12 2.71277 -0.00001 -0.00005 0.00003 -0.00002 2.71275 R13 2.05210 0.00000 0.00001 0.00000 0.00001 2.05211 R14 2.57329 0.00001 0.00003 -0.00003 0.00000 2.57329 R15 2.04904 0.00000 -0.00001 0.00000 0.00000 2.04904 R16 2.72068 -0.00001 -0.00005 0.00000 -0.00004 2.72063 R17 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R18 2.55910 0.00002 0.00004 0.00000 0.00004 2.55913 R19 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R20 2.05094 0.00000 0.00000 0.00001 0.00000 2.05094 R21 2.55910 0.00002 0.00004 0.00000 0.00004 2.55913 R22 2.05094 0.00000 0.00000 0.00001 0.00000 2.05094 R23 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 A1 2.15826 0.00000 0.00007 0.00001 0.00008 2.15834 A2 2.10639 0.00001 -0.00020 0.00001 -0.00019 2.10620 A3 2.01699 -0.00001 0.00011 -0.00002 0.00009 2.01708 A4 2.22507 0.00001 0.00013 0.00001 0.00014 2.22522 A5 2.03015 -0.00001 -0.00012 0.00000 -0.00012 2.03003 A6 2.02790 0.00000 -0.00001 -0.00001 -0.00002 2.02788 A7 2.21393 -0.00001 -0.00004 -0.00002 -0.00006 2.21387 A8 2.02352 0.00001 0.00007 0.00000 0.00007 2.02359 A9 2.04146 0.00000 -0.00004 0.00002 -0.00002 2.04144 A10 2.19862 0.00000 -0.00001 0.00001 0.00000 2.19862 A11 2.04687 -0.00001 -0.00003 0.00001 -0.00001 2.04685 A12 2.03126 0.00000 0.00005 -0.00001 0.00004 2.03130 A13 2.15826 0.00000 0.00007 0.00001 0.00008 2.15834 A14 2.01699 -0.00001 0.00011 -0.00002 0.00009 2.01708 A15 2.10639 0.00001 -0.00020 0.00001 -0.00019 2.10620 A16 2.22508 0.00001 0.00013 0.00001 0.00014 2.22522 A17 2.03015 -0.00001 -0.00012 0.00000 -0.00012 2.03003 A18 2.02790 0.00000 -0.00001 -0.00001 -0.00002 2.02788 A19 2.21393 -0.00001 -0.00004 -0.00002 -0.00006 2.21387 A20 2.02352 0.00001 0.00007 0.00000 0.00007 2.02359 A21 2.04146 0.00000 -0.00004 0.00002 -0.00002 2.04144 A22 2.19862 0.00000 -0.00001 0.00001 0.00000 2.19862 A23 2.04686 -0.00001 -0.00003 0.00001 -0.00001 2.04685 A24 2.03126 0.00000 0.00005 -0.00001 0.00004 2.03130 A25 2.21462 0.00000 0.00007 0.00000 0.00007 2.21468 A26 2.02500 0.00001 0.00003 0.00001 0.00004 2.02503 A27 2.04356 -0.00001 -0.00009 -0.00001 -0.00010 2.04346 A28 2.17334 0.00001 0.00018 0.00005 0.00023 2.17357 A29 2.04431 0.00001 -0.00004 -0.00002 -0.00006 2.04425 A30 2.06439 -0.00001 -0.00014 -0.00003 -0.00017 2.06422 A31 2.17334 0.00001 0.00018 0.00005 0.00023 2.17357 A32 2.04431 0.00001 -0.00004 -0.00002 -0.00006 2.04425 A33 2.06439 -0.00001 -0.00014 -0.00003 -0.00017 2.06422 A34 2.21462 0.00000 0.00007 0.00000 0.00007 2.21468 A35 2.02500 0.00001 0.00003 0.00001 0.00004 2.02503 A36 2.04356 -0.00001 -0.00009 -0.00001 -0.00010 2.04346 D1 0.04880 0.00000 -0.00044 0.00000 -0.00044 0.04836 D2 -3.08079 0.00000 -0.00014 -0.00005 -0.00019 -3.08098 D3 -3.03037 0.00000 0.00004 -0.00006 -0.00003 -3.03040 D4 0.12323 0.00000 0.00034 -0.00011 0.00022 0.12345 D5 2.28374 0.00000 0.00115 -0.00002 0.00113 2.28487 D6 -0.91735 0.00000 0.00069 0.00004 0.00073 -0.91663 D7 -0.91735 0.00000 0.00068 0.00004 0.00072 -0.91663 D8 2.16474 0.00000 0.00022 0.00010 0.00032 2.16506 D9 -2.23403 -0.00001 -0.00093 -0.00005 -0.00098 -2.23500 D10 0.85509 -0.00001 -0.00110 -0.00005 -0.00115 0.85394 D11 0.96515 0.00000 -0.00049 -0.00011 -0.00059 0.96456 D12 -2.22891 -0.00001 -0.00066 -0.00011 -0.00077 -2.22968 D13 0.46322 0.00000 0.00018 0.00008 0.00026 0.46348 D14 -2.78129 0.00000 0.00009 0.00003 0.00012 -2.78116 D15 -2.69037 0.00000 -0.00012 0.00013 0.00001 -2.69036 D16 0.34831 0.00000 -0.00021 0.00008 -0.00013 0.34819 D17 0.02550 -0.00001 -0.00016 -0.00013 -0.00029 0.02521 D18 3.04046 0.00000 -0.00004 -0.00005 -0.00008 3.04038 D19 -3.01226 0.00000 -0.00008 -0.00008 -0.00016 -3.01241 D20 0.00270 0.00000 0.00004 0.00001 0.00005 0.00275 D21 -0.46471 0.00000 0.00021 0.00005 0.00026 -0.46445 D22 2.67242 0.00000 0.00031 0.00003 0.00034 2.67276 D23 2.80251 0.00000 0.00009 -0.00004 0.00006 2.80257 D24 -0.34354 0.00000 0.00019 -0.00006 0.00014 -0.34340 D25 0.04880 0.00000 -0.00044 0.00000 -0.00044 0.04836 D26 -3.08078 0.00000 -0.00014 -0.00005 -0.00019 -3.08098 D27 -3.03037 0.00000 0.00004 -0.00006 -0.00003 -3.03040 D28 0.12323 0.00000 0.00034 -0.00011 0.00022 0.12345 D29 0.96515 0.00000 -0.00049 -0.00011 -0.00059 0.96456 D30 -2.22892 -0.00001 -0.00066 -0.00011 -0.00077 -2.22969 D31 -2.23403 -0.00001 -0.00093 -0.00005 -0.00097 -2.23501 D32 0.85509 -0.00001 -0.00110 -0.00005 -0.00115 0.85394 D33 0.46322 0.00000 0.00017 0.00009 0.00026 0.46348 D34 -2.78129 0.00000 0.00009 0.00003 0.00012 -2.78117 D35 -2.69037 0.00000 -0.00012 0.00014 0.00001 -2.69036 D36 0.34831 0.00000 -0.00021 0.00008 -0.00013 0.34819 D37 0.02550 -0.00001 -0.00016 -0.00013 -0.00029 0.02521 D38 3.04046 0.00000 -0.00004 -0.00005 -0.00008 3.04038 D39 -3.01225 0.00000 -0.00008 -0.00008 -0.00016 -3.01241 D40 0.00270 0.00000 0.00004 0.00001 0.00005 0.00275 D41 -0.46471 0.00000 0.00021 0.00005 0.00026 -0.46445 D42 2.67242 0.00000 0.00031 0.00003 0.00034 2.67276 D43 2.80252 0.00000 0.00009 -0.00004 0.00005 2.80257 D44 -0.34354 0.00000 0.00019 -0.00006 0.00014 -0.34340 D45 -0.10988 0.00000 0.00005 0.00007 0.00012 -0.10976 D46 3.08474 0.00000 0.00022 0.00007 0.00030 3.08504 D47 3.03622 0.00000 -0.00005 0.00009 0.00004 3.03625 D48 -0.05234 0.00000 0.00012 0.00009 0.00021 -0.05213 D49 -0.10987 0.00000 0.00005 0.00007 0.00012 -0.10975 D50 3.03622 0.00000 -0.00005 0.00009 0.00004 3.03626 D51 3.08475 0.00000 0.00022 0.00007 0.00030 3.08504 D52 -0.05234 0.00000 0.00012 0.00009 0.00021 -0.05213 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002107 0.001800 NO RMS Displacement 0.000624 0.001200 YES Predicted change in Energy=-2.433411D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012845 -0.054330 0.026083 2 6 0 0.023066 -0.026236 1.387358 3 6 0 1.166887 0.052910 2.251151 4 6 0 2.377964 0.600185 1.954361 5 6 0 1.229460 -0.064605 -0.797415 6 6 0 1.443156 -0.941042 -1.817296 7 6 0 0.543805 -1.946406 -2.308356 8 6 0 -0.816024 -1.930108 -2.238363 9 6 0 -1.621389 -0.876454 -1.678072 10 6 0 -1.254714 0.002821 -0.715587 11 6 0 2.201195 0.999023 -0.506774 12 6 0 2.737244 1.236595 0.713948 13 1 0 -2.625647 -0.781285 -2.077373 14 1 0 -1.958920 0.778757 -0.432887 15 1 0 -0.944589 -0.080445 1.877210 16 1 0 1.014250 -0.279106 3.272027 17 1 0 3.104216 0.663413 2.756067 18 1 0 3.518223 1.987353 0.772828 19 1 0 2.541915 1.600212 -1.343663 20 1 0 2.409066 -0.880223 -2.309808 21 1 0 0.997569 -2.755258 -2.870120 22 1 0 -1.348931 -2.725853 -2.745286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361604 0.000000 3 C 2.508833 1.435524 0.000000 4 C 3.120967 2.501888 1.361727 0.000000 5 C 1.469151 2.496015 3.051471 3.055042 0.000000 6 C 2.496015 3.622614 4.197204 4.180268 1.361604 7 C 3.051471 4.197205 5.017430 5.293395 2.508833 8 C 3.055042 4.180269 5.293395 5.846612 3.120967 9 C 2.500151 3.581056 4.906832 5.600880 3.092248 10 C 1.469710 2.460883 3.829908 4.547727 2.486436 11 C 2.486436 3.063192 3.093715 2.499502 1.469710 12 C 3.092248 3.068386 2.496022 1.439697 2.500151 13 H 3.451758 4.426075 5.815094 6.572630 4.124776 14 H 2.189188 2.808838 4.183489 4.953726 3.318118 15 H 2.084235 1.085932 2.148475 3.392427 3.446789 16 H 3.404334 2.144380 1.084307 2.090242 4.080770 17 H 4.186232 3.441289 2.093059 1.083592 4.083130 18 H 4.124775 4.080235 3.384714 2.149523 3.451758 19 H 3.318118 4.055664 4.148196 3.450203 2.189188 20 H 3.446789 4.482334 4.818307 4.513946 2.084235 21 H 4.080770 5.150081 5.843106 6.036564 3.404334 22 H 4.083131 5.123383 6.246219 6.858496 4.186233 6 7 8 9 10 6 C 0.000000 7 C 1.435524 0.000000 8 C 2.501888 1.361727 0.000000 9 C 3.068386 2.496022 1.439697 0.000000 10 C 3.063191 3.093715 2.499502 1.354235 0.000000 11 C 2.460883 3.829908 4.547727 4.416051 3.602684 12 C 3.581056 4.906832 5.600881 5.402261 4.416051 13 H 4.080235 3.384714 2.149523 1.084911 2.085363 14 H 4.055664 4.148196 3.450203 2.098603 1.085312 15 H 4.482335 4.818308 4.513947 3.705634 2.612606 16 H 5.150080 5.843106 6.036564 5.639761 4.596602 17 H 5.123382 6.246218 6.858495 6.660640 5.611509 18 H 4.426075 5.815094 6.572630 6.373690 5.379096 19 H 2.808838 4.183489 4.953726 4.855802 4.166597 20 H 1.085932 2.148475 3.392428 4.079666 4.092015 21 H 2.144380 1.084307 2.090242 3.436543 4.161945 22 H 3.441288 2.093059 1.083592 2.152546 3.402090 11 12 13 14 15 11 C 0.000000 12 C 1.354235 0.000000 13 H 5.379097 6.373690 0.000000 14 H 4.166597 4.855801 2.362750 0.000000 15 H 4.092015 4.079665 4.353833 2.665266 0.000000 16 H 4.161946 3.436543 6.489770 4.866744 2.412888 17 H 3.402090 2.152546 7.634175 5.984820 4.209339 18 H 2.085363 1.084911 7.316840 5.737033 5.041046 19 H 1.085312 2.098603 5.737034 4.664956 5.035310 20 H 2.612605 3.705633 5.041046 5.035309 5.423814 21 H 4.596602 5.639761 4.201513 5.212503 5.784785 22 H 5.611509 6.660640 2.420218 4.242825 5.341268 16 17 18 19 20 16 H 0.000000 17 H 2.350003 0.000000 18 H 4.201513 2.420218 0.000000 19 H 5.212504 4.242825 2.362751 0.000000 20 H 5.784784 5.341267 4.353833 2.665266 0.000000 21 H 6.622505 6.912253 6.489771 4.866744 2.412888 22 H 6.912254 7.847454 7.634175 5.984820 4.209339 21 22 21 H 0.000000 22 H 2.350003 0.000000 Stoichiometry C12H10 Framework group C1[X(C12H10)] Deg. of freedom 60 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 0.046535 0.733100 0.206825 2 6 0 -0.934456 1.551652 -0.263912 3 6 0 -2.219282 1.169803 -0.777862 4 6 0 -2.922933 0.046692 -0.465141 5 6 0 -0.046535 -0.733100 0.206825 6 6 0 0.934456 -1.551652 -0.263913 7 6 0 2.219282 -1.169803 -0.777862 8 6 0 2.922933 -0.046692 -0.465141 9 6 0 2.521281 0.969149 0.472660 10 6 0 1.255213 1.292003 0.828734 11 6 0 -1.255213 -1.292004 0.828734 12 6 0 -2.521281 -0.969149 0.472660 13 1 0 3.324090 1.527894 0.942056 14 1 0 1.113461 2.049551 1.592888 15 1 0 -0.716631 2.615508 -0.260244 16 1 0 -2.712716 1.898832 -1.410918 17 1 0 -3.923505 -0.041696 -0.871607 18 1 0 -3.324091 -1.527893 0.942057 19 1 0 -1.113461 -2.049551 1.592887 20 1 0 0.716631 -2.615507 -0.260245 21 1 0 2.712717 -1.898832 -1.410917 22 1 0 3.923506 0.041695 -0.871607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9645311 0.7620909 0.6264631 Standard basis: 4-31G** (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 382 primitive gaussians, 230 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 615.4367999618 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. SCF Done: E(RHF) = -459.698882955 A.U. after 17 cycles Convg = 0.3860D-08 -V/T = 2.0075 ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 13 230 NBasis= 230 NAE= 41 NBE= 41 NFC= 12 NFV= 0 NROrb= 218 NOA= 29 NOB= 29 NVA= 189 NVB= 189 Disk-based method using ON**2 memory for 29 occupieds at a time. Estimated scratch disk usage= 604825366 words. Actual scratch disk usage= 557461782 words. JobTyp=1 Pass 1: I= 13 to 41 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7665034599D-01 E2= -0.2045113643D+00 alpha-beta T2 = 0.4250497349D+00 E2= -0.1177195077D+01 beta-beta T2 = 0.7665034599D-01 E2= -0.2045113643D+00 ANorm= 0.1256324173D+01 E2 = -0.1586217806D+01 EUMP2 = -0.46128510076014D+03 IDoAtm=1111111111111111111111 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. LinEq1: Iter= 0 NonCon= 1 RMS=3.69D-03 Max=8.15D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.98D-04 Max=2.51D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.79D-04 Max=1.44D-02 LinEq1: Iter= 3 NonCon= 1 RMS=1.79D-04 Max=7.25D-03 LinEq1: Iter= 4 NonCon= 1 RMS=5.78D-05 Max=9.84D-04 LinEq1: Iter= 5 NonCon= 1 RMS=1.68D-05 Max=5.30D-04 LinEq1: Iter= 6 NonCon= 1 RMS=5.36D-06 Max=1.08D-04 LinEq1: Iter= 7 NonCon= 1 RMS=1.54D-06 Max=3.32D-05 LinEq1: Iter= 8 NonCon= 1 RMS=4.91D-07 Max=1.42D-05 LinEq1: Iter= 9 NonCon= 1 RMS=2.01D-07 Max=3.85D-06 LinEq1: Iter= 10 NonCon= 1 RMS=6.23D-08 Max=2.73D-06 LinEq1: Iter= 11 NonCon= 1 RMS=2.04D-08 Max=6.24D-07 LinEq1: Iter= 12 NonCon= 1 RMS=6.01D-09 Max=1.25D-07 LinEq1: Iter= 13 NonCon= 1 RMS=1.76D-09 Max=3.62D-08 LinEq1: Iter= 14 NonCon= 1 RMS=4.28D-10 Max=7.21D-09 LinEq1: Iter= 15 NonCon= 1 RMS=1.11D-10 Max=2.32D-09 LinEq1: Iter= 16 NonCon= 0 RMS=2.81D-11 Max=4.64D-10 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009010 0.000002276 0.000008658 2 6 0.000003541 -0.000000039 -0.000005144 3 6 0.000001101 -0.000001397 0.000000677 4 6 -0.000002582 0.000004148 -0.000003883 5 6 0.000008520 -0.000000526 -0.000009443 6 6 -0.000003920 0.000001956 0.000004472 7 6 -0.000000445 -0.000001884 0.000000574 8 6 -0.000000013 0.000006239 -0.000000304 9 6 0.000000809 -0.000004214 -0.000002073 10 6 0.000010482 -0.000000808 0.000000681 11 6 -0.000008896 -0.000005438 0.000001809 12 6 0.000000758 -0.000001619 0.000004474 13 1 -0.000000963 0.000001035 0.000000848 14 1 -0.000002681 0.000000303 0.000000251 15 1 -0.000001544 0.000000438 0.000000833 16 1 -0.000000181 -0.000000923 0.000000240 17 1 0.000001034 0.000000115 0.000001094 18 1 0.000000576 0.000000487 -0.000001481 19 1 0.000002291 0.000001191 -0.000000835 20 1 0.000001314 0.000000400 -0.000001177 21 1 0.000000616 -0.000000652 0.000000409 22 1 -0.000000805 -0.000001087 -0.000000679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010482 RMS 0.000003458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000005462 RMS 0.000001513 Search for a local minimum. Step number 9 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -5.71D-08 DEPred=-2.43D-08 R= 2.34D+00 Trust test= 2.34D+00 RLast= 3.32D-03 DXMaxT set to 6.02D-01 Eigenvalues --- 0.00495 0.01011 0.01764 0.01911 0.01944 Eigenvalues --- 0.02027 0.02045 0.02138 0.02139 0.02210 Eigenvalues --- 0.02232 0.02239 0.02286 0.02445 0.02468 Eigenvalues --- 0.02579 0.02611 0.02719 0.03081 0.13461 Eigenvalues --- 0.15846 0.15895 0.15924 0.15949 0.15977 Eigenvalues --- 0.15991 0.15999 0.16000 0.16021 0.18648 Eigenvalues --- 0.20477 0.20693 0.21584 0.21839 0.22248 Eigenvalues --- 0.22759 0.23204 0.32090 0.33860 0.33893 Eigenvalues --- 0.33897 0.33906 0.33923 0.33927 0.33927 Eigenvalues --- 0.33960 0.33992 0.34217 0.35020 0.35156 Eigenvalues --- 0.36836 0.37698 0.38369 0.42120 0.52333 Eigenvalues --- 0.52721 0.54798 0.54806 0.56626 0.58665 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.20275 -0.25101 -0.00112 0.07162 -0.02224 Iteration 1 RMS(Cart)= 0.00005794 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57306 0.00000 0.00000 -0.00001 -0.00001 2.57305 R2 2.77629 0.00000 0.00001 0.00001 0.00002 2.77631 R3 2.77735 -0.00001 -0.00002 0.00000 -0.00002 2.77733 R4 2.71275 0.00000 -0.00001 0.00001 0.00000 2.71275 R5 2.05211 0.00000 0.00001 0.00000 0.00001 2.05212 R6 2.57329 0.00000 0.00000 0.00000 0.00000 2.57329 R7 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R8 2.72063 0.00000 -0.00002 0.00001 -0.00001 2.72062 R9 2.04769 0.00000 0.00001 0.00000 0.00000 2.04770 R10 2.57306 0.00000 0.00000 -0.00001 -0.00001 2.57305 R11 2.77735 -0.00001 -0.00002 0.00000 -0.00002 2.77733 R12 2.71275 0.00000 -0.00001 0.00001 0.00000 2.71275 R13 2.05211 0.00000 0.00001 0.00000 0.00001 2.05212 R14 2.57329 0.00000 0.00000 0.00000 0.00000 2.57329 R15 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R16 2.72063 0.00000 -0.00002 0.00001 -0.00001 2.72062 R17 2.04769 0.00000 0.00001 0.00000 0.00000 2.04770 R18 2.55913 0.00000 0.00001 0.00000 0.00000 2.55914 R19 2.05018 0.00000 0.00001 0.00000 0.00000 2.05019 R20 2.05094 0.00000 0.00001 0.00000 0.00001 2.05095 R21 2.55913 0.00000 0.00001 0.00000 0.00001 2.55914 R22 2.05094 0.00000 0.00001 0.00000 0.00001 2.05095 R23 2.05018 0.00000 0.00001 0.00000 0.00000 2.05019 A1 2.15834 0.00000 0.00001 0.00000 0.00001 2.15835 A2 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A3 2.01708 0.00000 -0.00001 -0.00001 -0.00001 2.01707 A4 2.22522 0.00000 0.00001 0.00000 0.00001 2.22523 A5 2.03003 0.00000 -0.00001 0.00000 -0.00001 2.03002 A6 2.02788 0.00000 0.00000 -0.00001 0.00000 2.02787 A7 2.21387 0.00000 -0.00001 0.00000 -0.00001 2.21386 A8 2.02359 0.00000 0.00001 -0.00001 0.00000 2.02359 A9 2.04144 0.00000 0.00000 0.00001 0.00001 2.04144 A10 2.19862 0.00000 0.00000 0.00000 0.00000 2.19862 A11 2.04685 0.00000 0.00000 0.00000 0.00000 2.04685 A12 2.03130 0.00000 0.00001 0.00000 0.00000 2.03130 A13 2.15834 0.00000 0.00001 0.00000 0.00001 2.15835 A14 2.01708 0.00000 -0.00001 -0.00001 -0.00001 2.01707 A15 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A16 2.22522 0.00000 0.00001 0.00000 0.00001 2.22523 A17 2.03003 0.00000 -0.00001 0.00000 -0.00001 2.03002 A18 2.02788 0.00000 0.00000 -0.00001 0.00000 2.02787 A19 2.21387 0.00000 -0.00001 0.00000 -0.00001 2.21386 A20 2.02359 0.00000 0.00001 -0.00001 0.00000 2.02359 A21 2.04144 0.00000 0.00000 0.00001 0.00001 2.04144 A22 2.19862 0.00000 0.00000 0.00000 0.00000 2.19862 A23 2.04685 0.00000 0.00000 0.00000 0.00000 2.04685 A24 2.03130 0.00000 0.00001 0.00000 0.00000 2.03130 A25 2.21468 0.00000 0.00001 0.00000 0.00001 2.21469 A26 2.02503 0.00000 0.00001 0.00000 0.00001 2.02505 A27 2.04346 0.00000 -0.00001 -0.00001 -0.00002 2.04344 A28 2.17357 0.00000 0.00002 0.00001 0.00003 2.17360 A29 2.04425 0.00000 0.00000 0.00000 0.00000 2.04424 A30 2.06422 0.00000 -0.00002 -0.00001 -0.00003 2.06419 A31 2.17357 0.00000 0.00002 0.00001 0.00003 2.17360 A32 2.04425 0.00000 0.00000 0.00000 0.00000 2.04424 A33 2.06422 0.00000 -0.00002 -0.00001 -0.00003 2.06419 A34 2.21468 0.00000 0.00001 0.00000 0.00001 2.21469 A35 2.02503 0.00000 0.00001 0.00000 0.00001 2.02505 A36 2.04346 0.00000 -0.00001 -0.00001 -0.00002 2.04344 D1 0.04836 0.00000 -0.00002 0.00003 0.00001 0.04837 D2 -3.08098 0.00000 -0.00001 0.00000 -0.00001 -3.08099 D3 -3.03040 0.00000 0.00000 0.00003 0.00003 -3.03037 D4 0.12345 0.00000 0.00001 0.00000 0.00001 0.12346 D5 2.28487 0.00000 0.00006 -0.00001 0.00005 2.28492 D6 -0.91663 0.00000 0.00004 -0.00001 0.00003 -0.91660 D7 -0.91663 0.00000 0.00004 -0.00001 0.00003 -0.91660 D8 2.16506 0.00000 0.00002 -0.00002 0.00000 2.16506 D9 -2.23500 0.00000 -0.00005 -0.00002 -0.00007 -2.23508 D10 0.85394 0.00000 -0.00009 -0.00002 -0.00010 0.85383 D11 0.96456 0.00000 -0.00004 -0.00001 -0.00005 0.96451 D12 -2.22968 0.00000 -0.00007 -0.00001 -0.00008 -2.22977 D13 0.46348 0.00000 0.00004 0.00000 0.00003 0.46351 D14 -2.78116 0.00000 0.00001 0.00000 0.00001 -2.78116 D15 -2.69036 0.00000 0.00002 0.00003 0.00005 -2.69030 D16 0.34819 0.00000 0.00000 0.00003 0.00003 0.34821 D17 0.02521 0.00000 -0.00006 -0.00002 -0.00008 0.02513 D18 3.04038 0.00000 -0.00001 -0.00001 -0.00002 3.04036 D19 -3.01241 0.00000 -0.00003 -0.00002 -0.00005 -3.01246 D20 0.00275 0.00000 0.00002 0.00000 0.00001 0.00276 D21 -0.46445 0.00000 0.00005 0.00001 0.00006 -0.46439 D22 2.67276 0.00000 0.00005 0.00002 0.00007 2.67283 D23 2.80257 0.00000 0.00000 -0.00001 0.00000 2.80257 D24 -0.34340 0.00000 0.00001 0.00000 0.00001 -0.34340 D25 0.04836 0.00000 -0.00002 0.00003 0.00001 0.04837 D26 -3.08098 0.00000 -0.00001 0.00000 -0.00001 -3.08099 D27 -3.03040 0.00000 0.00000 0.00003 0.00003 -3.03037 D28 0.12345 0.00000 0.00001 0.00000 0.00001 0.12346 D29 0.96456 0.00000 -0.00004 -0.00001 -0.00005 0.96451 D30 -2.22969 0.00000 -0.00007 -0.00001 -0.00008 -2.22977 D31 -2.23501 0.00000 -0.00005 -0.00002 -0.00007 -2.23508 D32 0.85394 0.00000 -0.00009 -0.00002 -0.00010 0.85383 D33 0.46348 0.00000 0.00004 0.00000 0.00003 0.46351 D34 -2.78117 0.00000 0.00001 0.00000 0.00001 -2.78116 D35 -2.69036 0.00000 0.00002 0.00003 0.00005 -2.69030 D36 0.34819 0.00000 0.00000 0.00003 0.00003 0.34821 D37 0.02521 0.00000 -0.00006 -0.00002 -0.00008 0.02513 D38 3.04038 0.00000 -0.00001 -0.00001 -0.00002 3.04036 D39 -3.01241 0.00000 -0.00003 -0.00002 -0.00005 -3.01246 D40 0.00275 0.00000 0.00002 0.00000 0.00001 0.00276 D41 -0.46445 0.00000 0.00005 0.00001 0.00006 -0.46439 D42 2.67276 0.00000 0.00005 0.00002 0.00007 2.67283 D43 2.80257 0.00000 0.00000 -0.00001 0.00000 2.80257 D44 -0.34340 0.00000 0.00001 0.00000 0.00001 -0.34339 D45 -0.10976 0.00000 -0.00001 0.00001 0.00000 -0.10975 D46 3.08504 0.00000 0.00003 0.00001 0.00004 3.08508 D47 3.03625 0.00000 -0.00001 0.00000 -0.00001 3.03625 D48 -0.05213 0.00000 0.00002 0.00000 0.00003 -0.05211 D49 -0.10975 0.00000 -0.00001 0.00001 0.00000 -0.10975 D50 3.03626 0.00000 -0.00001 0.00000 -0.00001 3.03625 D51 3.08504 0.00000 0.00003 0.00001 0.00004 3.08508 D52 -0.05213 0.00000 0.00002 0.00000 0.00003 -0.05211 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000229 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-9.045713D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3616 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4692 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4697 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4355 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3617 -DE/DX = 0.0 ! ! R7 R(3,16) 1.0843 -DE/DX = 0.0 ! ! R8 R(4,12) 1.4397 -DE/DX = 0.0 ! ! R9 R(4,17) 1.0836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3616 -DE/DX = 0.0 ! ! R11 R(5,11) 1.4697 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4355 -DE/DX = 0.0 ! ! R13 R(6,20) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3617 -DE/DX = 0.0 ! ! R15 R(7,21) 1.0843 -DE/DX = 0.0 ! ! R16 R(8,9) 1.4397 -DE/DX = 0.0 ! ! R17 R(8,22) 1.0836 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3542 -DE/DX = 0.0 ! ! R19 R(9,13) 1.0849 -DE/DX = 0.0 ! ! R20 R(10,14) 1.0853 -DE/DX = 0.0 ! ! R21 R(11,12) 1.3542 -DE/DX = 0.0 ! ! R22 R(11,19) 1.0853 -DE/DX = 0.0 ! ! R23 R(12,18) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,5) 123.6638 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.6763 -DE/DX = 0.0 ! ! A3 A(5,1,10) 115.5701 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.4955 -DE/DX = 0.0 ! ! A5 A(1,2,15) 116.3122 -DE/DX = 0.0 ! ! A6 A(3,2,15) 116.1889 -DE/DX = 0.0 ! ! A7 A(2,3,4) 126.8454 -DE/DX = 0.0 ! ! A8 A(2,3,16) 115.9431 -DE/DX = 0.0 ! ! A9 A(4,3,16) 116.9658 -DE/DX = 0.0 ! ! A10 A(3,4,12) 125.9715 -DE/DX = 0.0 ! ! A11 A(3,4,17) 117.2759 -DE/DX = 0.0 ! ! A12 A(12,4,17) 116.3848 -DE/DX = 0.0 ! ! A13 A(1,5,6) 123.6638 -DE/DX = 0.0 ! ! A14 A(1,5,11) 115.5702 -DE/DX = 0.0 ! ! A15 A(6,5,11) 120.6763 -DE/DX = 0.0 ! ! A16 A(5,6,7) 127.4956 -DE/DX = 0.0 ! ! A17 A(5,6,20) 116.3122 -DE/DX = 0.0 ! ! A18 A(7,6,20) 116.1889 -DE/DX = 0.0 ! ! A19 A(6,7,8) 126.8454 -DE/DX = 0.0 ! ! A20 A(6,7,21) 115.9431 -DE/DX = 0.0 ! ! A21 A(8,7,21) 116.9658 -DE/DX = 0.0 ! ! A22 A(7,8,9) 125.9715 -DE/DX = 0.0 ! ! A23 A(7,8,22) 117.2759 -DE/DX = 0.0 ! ! A24 A(9,8,22) 116.3848 -DE/DX = 0.0 ! ! A25 A(8,9,10) 126.892 -DE/DX = 0.0 ! ! A26 A(8,9,13) 116.0259 -DE/DX = 0.0 ! ! A27 A(10,9,13) 117.0816 -DE/DX = 0.0 ! ! A28 A(1,10,9) 124.5364 -DE/DX = 0.0 ! ! A29 A(1,10,14) 117.1267 -DE/DX = 0.0 ! ! A30 A(9,10,14) 118.2708 -DE/DX = 0.0 ! ! A31 A(5,11,12) 124.5364 -DE/DX = 0.0 ! ! A32 A(5,11,19) 117.1267 -DE/DX = 0.0 ! ! A33 A(12,11,19) 118.2709 -DE/DX = 0.0 ! ! A34 A(4,12,11) 126.892 -DE/DX = 0.0 ! ! A35 A(4,12,18) 116.0259 -DE/DX = 0.0 ! ! A36 A(11,12,18) 117.0816 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 2.7708 -DE/DX = 0.0 ! ! D2 D(5,1,2,15) -176.5271 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -173.629 -DE/DX = 0.0 ! ! D4 D(10,1,2,15) 7.0731 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 130.9135 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) -52.5189 -DE/DX = 0.0 ! ! D7 D(10,1,5,6) -52.5189 -DE/DX = 0.0 ! ! D8 D(10,1,5,11) 124.0488 -DE/DX = 0.0 ! ! D9 D(2,1,10,9) -128.0563 -DE/DX = 0.0 ! ! D10 D(2,1,10,14) 48.927 -DE/DX = 0.0 ! ! D11 D(5,1,10,9) 55.2651 -DE/DX = 0.0 ! ! D12 D(5,1,10,14) -127.7515 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 26.5553 -DE/DX = 0.0 ! ! D14 D(1,2,3,16) -159.349 -DE/DX = 0.0 ! ! D15 D(15,2,3,4) -154.1461 -DE/DX = 0.0 ! ! D16 D(15,2,3,16) 19.9496 -DE/DX = 0.0 ! ! D17 D(2,3,4,12) 1.4443 -DE/DX = 0.0 ! ! D18 D(2,3,4,17) 174.2007 -DE/DX = 0.0 ! ! D19 D(16,3,4,12) -172.5986 -DE/DX = 0.0 ! ! D20 D(16,3,4,17) 0.1578 -DE/DX = 0.0 ! ! D21 D(3,4,12,11) -26.6112 -DE/DX = 0.0 ! ! D22 D(3,4,12,18) 153.138 -DE/DX = 0.0 ! ! D23 D(17,4,12,11) 160.5753 -DE/DX = 0.0 ! ! D24 D(17,4,12,18) -19.6755 -DE/DX = 0.0 ! ! D25 D(1,5,6,7) 2.7709 -DE/DX = 0.0 ! ! D26 D(1,5,6,20) -176.527 -DE/DX = 0.0 ! ! D27 D(11,5,6,7) -173.629 -DE/DX = 0.0 ! ! D28 D(11,5,6,20) 7.0731 -DE/DX = 0.0 ! ! D29 D(1,5,11,12) 55.265 -DE/DX = 0.0 ! ! D30 D(1,5,11,19) -127.7516 -DE/DX = 0.0 ! ! D31 D(6,5,11,12) -128.0564 -DE/DX = 0.0 ! ! D32 D(6,5,11,19) 48.927 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) 26.5552 -DE/DX = 0.0 ! ! D34 D(5,6,7,21) -159.3491 -DE/DX = 0.0 ! ! D35 D(20,6,7,8) -154.1461 -DE/DX = 0.0 ! ! D36 D(20,6,7,21) 19.9496 -DE/DX = 0.0 ! ! D37 D(6,7,8,9) 1.4443 -DE/DX = 0.0 ! ! D38 D(6,7,8,22) 174.2007 -DE/DX = 0.0 ! ! D39 D(21,7,8,9) -172.5986 -DE/DX = 0.0 ! ! D40 D(21,7,8,22) 0.1578 -DE/DX = 0.0 ! ! D41 D(7,8,9,10) -26.6112 -DE/DX = 0.0 ! ! D42 D(7,8,9,13) 153.138 -DE/DX = 0.0 ! ! D43 D(22,8,9,10) 160.5754 -DE/DX = 0.0 ! ! D44 D(22,8,9,13) -19.6755 -DE/DX = 0.0 ! ! D45 D(8,9,10,1) -6.2886 -DE/DX = 0.0 ! ! D46 D(8,9,10,14) 176.7599 -DE/DX = 0.0 ! ! D47 D(13,9,10,1) 173.9646 -DE/DX = 0.0 ! ! D48 D(13,9,10,14) -2.987 -DE/DX = 0.0 ! ! D49 D(5,11,12,4) -6.2885 -DE/DX = 0.0 ! ! D50 D(5,11,12,18) 173.9647 -DE/DX = 0.0 ! ! D51 D(19,11,12,4) 176.7599 -DE/DX = 0.0 ! ! D52 D(19,11,12,18) -2.9869 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012845 -0.054330 0.026083 2 6 0 0.023066 -0.026236 1.387358 3 6 0 1.166887 0.052910 2.251151 4 6 0 2.377964 0.600185 1.954361 5 6 0 1.229460 -0.064605 -0.797415 6 6 0 1.443156 -0.941042 -1.817296 7 6 0 0.543805 -1.946406 -2.308356 8 6 0 -0.816024 -1.930108 -2.238363 9 6 0 -1.621389 -0.876454 -1.678072 10 6 0 -1.254714 0.002821 -0.715587 11 6 0 2.201195 0.999023 -0.506774 12 6 0 2.737244 1.236595 0.713948 13 1 0 -2.625647 -0.781285 -2.077373 14 1 0 -1.958920 0.778757 -0.432887 15 1 0 -0.944589 -0.080445 1.877210 16 1 0 1.014250 -0.279106 3.272027 17 1 0 3.104216 0.663413 2.756067 18 1 0 3.518223 1.987353 0.772828 19 1 0 2.541915 1.600212 -1.343663 20 1 0 2.409066 -0.880223 -2.309808 21 1 0 0.997569 -2.755258 -2.870120 22 1 0 -1.348931 -2.725853 -2.745286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361604 0.000000 3 C 2.508833 1.435524 0.000000 4 C 3.120967 2.501888 1.361727 0.000000 5 C 1.469151 2.496015 3.051471 3.055042 0.000000 6 C 2.496015 3.622614 4.197204 4.180268 1.361604 7 C 3.051471 4.197205 5.017430 5.293395 2.508833 8 C 3.055042 4.180269 5.293395 5.846612 3.120967 9 C 2.500151 3.581056 4.906832 5.600880 3.092248 10 C 1.469710 2.460883 3.829908 4.547727 2.486436 11 C 2.486436 3.063192 3.093715 2.499502 1.469710 12 C 3.092248 3.068386 2.496022 1.439697 2.500151 13 H 3.451758 4.426075 5.815094 6.572630 4.124776 14 H 2.189188 2.808838 4.183489 4.953726 3.318118 15 H 2.084235 1.085932 2.148475 3.392427 3.446789 16 H 3.404334 2.144380 1.084307 2.090242 4.080770 17 H 4.186232 3.441289 2.093059 1.083592 4.083130 18 H 4.124775 4.080235 3.384714 2.149523 3.451758 19 H 3.318118 4.055664 4.148196 3.450203 2.189188 20 H 3.446789 4.482334 4.818307 4.513946 2.084235 21 H 4.080770 5.150081 5.843106 6.036564 3.404334 22 H 4.083131 5.123383 6.246219 6.858496 4.186233 6 7 8 9 10 6 C 0.000000 7 C 1.435524 0.000000 8 C 2.501888 1.361727 0.000000 9 C 3.068386 2.496022 1.439697 0.000000 10 C 3.063191 3.093715 2.499502 1.354235 0.000000 11 C 2.460883 3.829908 4.547727 4.416051 3.602684 12 C 3.581056 4.906832 5.600881 5.402261 4.416051 13 H 4.080235 3.384714 2.149523 1.084911 2.085363 14 H 4.055664 4.148196 3.450203 2.098603 1.085312 15 H 4.482335 4.818308 4.513947 3.705634 2.612606 16 H 5.150080 5.843106 6.036564 5.639761 4.596602 17 H 5.123382 6.246218 6.858495 6.660640 5.611509 18 H 4.426075 5.815094 6.572630 6.373690 5.379096 19 H 2.808838 4.183489 4.953726 4.855802 4.166597 20 H 1.085932 2.148475 3.392428 4.079666 4.092015 21 H 2.144380 1.084307 2.090242 3.436543 4.161945 22 H 3.441288 2.093059 1.083592 2.152546 3.402090 11 12 13 14 15 11 C 0.000000 12 C 1.354235 0.000000 13 H 5.379097 6.373690 0.000000 14 H 4.166597 4.855801 2.362750 0.000000 15 H 4.092015 4.079665 4.353833 2.665266 0.000000 16 H 4.161946 3.436543 6.489770 4.866744 2.412888 17 H 3.402090 2.152546 7.634175 5.984820 4.209339 18 H 2.085363 1.084911 7.316840 5.737033 5.041046 19 H 1.085312 2.098603 5.737034 4.664956 5.035310 20 H 2.612605 3.705633 5.041046 5.035309 5.423814 21 H 4.596602 5.639761 4.201513 5.212503 5.784785 22 H 5.611509 6.660640 2.420218 4.242825 5.341268 16 17 18 19 20 16 H 0.000000 17 H 2.350003 0.000000 18 H 4.201513 2.420218 0.000000 19 H 5.212504 4.242825 2.362751 0.000000 20 H 5.784784 5.341267 4.353833 2.665266 0.000000 21 H 6.622505 6.912253 6.489771 4.866744 2.412888 22 H 6.912254 7.847454 7.634175 5.984820 4.209339 21 22 21 H 0.000000 22 H 2.350003 0.000000 Stoichiometry C12H10 Framework group C1[X(C12H10)] Deg. of freedom 60 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 0.046535 0.733100 0.206825 2 6 0 -0.934456 1.551652 -0.263912 3 6 0 -2.219282 1.169803 -0.777862 4 6 0 -2.922933 0.046692 -0.465141 5 6 0 -0.046535 -0.733100 0.206825 6 6 0 0.934456 -1.551652 -0.263913 7 6 0 2.219282 -1.169803 -0.777862 8 6 0 2.922933 -0.046692 -0.465141 9 6 0 2.521281 0.969149 0.472660 10 6 0 1.255213 1.292003 0.828734 11 6 0 -1.255213 -1.292004 0.828734 12 6 0 -2.521281 -0.969149 0.472660 13 1 0 3.324090 1.527894 0.942056 14 1 0 1.113461 2.049551 1.592888 15 1 0 -0.716631 2.615508 -0.260244 16 1 0 -2.712716 1.898832 -1.410918 17 1 0 -3.923505 -0.041696 -0.871607 18 1 0 -3.324091 -1.527893 0.942057 19 1 0 -1.113461 -2.049551 1.592887 20 1 0 0.716631 -2.615507 -0.260245 21 1 0 2.712717 -1.898832 -1.410917 22 1 0 3.923506 0.041695 -0.871607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9645311 0.7620909 0.6264631 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.23509 -11.23435 -11.22264 -11.22264 -11.22179 Alpha occ. eigenvalues -- -11.22179 -11.22111 -11.22110 -11.21649 -11.21649 Alpha occ. eigenvalues -- -11.21145 -11.21145 -1.15093 -1.09705 -1.05957 Alpha occ. eigenvalues -- -1.03869 -1.01220 -0.92834 -0.88489 -0.84739 Alpha occ. eigenvalues -- -0.79855 -0.72080 -0.71615 -0.68738 -0.66116 Alpha occ. eigenvalues -- -0.64976 -0.61179 -0.60144 -0.58777 -0.57074 Alpha occ. eigenvalues -- -0.54501 -0.51929 -0.51634 -0.50300 -0.46714 Alpha occ. eigenvalues -- -0.45554 -0.43950 -0.37535 -0.34636 -0.32718 Alpha occ. eigenvalues -- -0.24911 Alpha virt. eigenvalues -- 0.08258 0.11359 0.15676 0.22954 0.24335 Alpha virt. eigenvalues -- 0.25212 0.26677 0.29372 0.29520 0.31414 Alpha virt. eigenvalues -- 0.32397 0.33587 0.34882 0.35416 0.35593 Alpha virt. eigenvalues -- 0.36258 0.44341 0.45062 0.50928 0.51827 Alpha virt. eigenvalues -- 0.52392 0.56187 0.57375 0.61661 0.62339 Alpha virt. eigenvalues -- 0.64361 0.68222 0.71785 0.74766 0.77462 Alpha virt. eigenvalues -- 0.78698 0.80461 0.81670 0.83561 0.84451 Alpha virt. eigenvalues -- 0.85475 0.86447 0.87939 0.89050 0.90331 Alpha virt. eigenvalues -- 0.90973 0.92108 0.93005 0.94812 0.95192 Alpha virt. eigenvalues -- 0.96717 0.97529 1.00880 1.01942 1.02752 Alpha virt. eigenvalues -- 1.05344 1.08047 1.09578 1.10501 1.12840 Alpha virt. eigenvalues -- 1.12998 1.13388 1.13887 1.14173 1.14510 Alpha virt. eigenvalues -- 1.18390 1.18536 1.18838 1.19729 1.22304 Alpha virt. eigenvalues -- 1.26898 1.29868 1.31217 1.32222 1.34260 Alpha virt. eigenvalues -- 1.35086 1.35280 1.38402 1.38826 1.42476 Alpha virt. eigenvalues -- 1.45994 1.46561 1.51173 1.52849 1.53825 Alpha virt. eigenvalues -- 1.55342 1.58847 1.59922 1.64291 1.65584 Alpha virt. eigenvalues -- 1.66521 1.67900 1.73322 1.73951 1.75437 Alpha virt. eigenvalues -- 1.78665 1.82508 1.85111 1.86429 1.89181 Alpha virt. eigenvalues -- 2.01106 2.03681 2.05023 2.05486 2.07781 Alpha virt. eigenvalues -- 2.11628 2.13836 2.16054 2.16783 2.18764 Alpha virt. eigenvalues -- 2.20529 2.23257 2.24184 2.24575 2.26073 Alpha virt. eigenvalues -- 2.28249 2.29428 2.30930 2.31016 2.33731 Alpha virt. eigenvalues -- 2.35431 2.38345 2.39361 2.43516 2.45974 Alpha virt. eigenvalues -- 2.49034 2.53921 2.56736 2.59073 2.61350 Alpha virt. eigenvalues -- 2.63801 2.65595 2.71170 2.71247 2.72437 Alpha virt. eigenvalues -- 2.73203 2.75331 2.75720 2.76172 2.78953 Alpha virt. eigenvalues -- 2.79021 2.81511 2.82419 2.82679 2.83333 Alpha virt. eigenvalues -- 2.86218 2.87006 2.90364 2.91298 2.92361 Alpha virt. eigenvalues -- 2.94468 2.94866 2.95940 2.98069 3.00867 Alpha virt. eigenvalues -- 3.01601 3.02136 3.03693 3.05004 3.11466 Alpha virt. eigenvalues -- 3.13871 3.17338 3.23258 3.30823 3.38786 Alpha virt. eigenvalues -- 3.40721 3.44167 3.50665 3.52990 3.55662 Alpha virt. eigenvalues -- 3.62267 3.63188 3.64751 3.66615 3.67249 Alpha virt. eigenvalues -- 3.73246 3.75144 3.75362 3.94054 3.97480 Alpha virt. eigenvalues -- 4.14012 4.14918 4.33485 4.37773 4.48315 Alpha virt. eigenvalues -- 4.50095 4.50909 4.55214 4.69408 4.69693 Alpha virt. eigenvalues -- 4.77838 4.96473 5.04220 5.08962 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.858288 0.645864 -0.053958 -0.004416 0.386172 -0.047088 2 C 0.645864 4.872081 0.421444 -0.053295 -0.047088 -0.000025 3 C -0.053958 0.421444 4.831222 0.635401 -0.001497 0.000287 4 C -0.004416 -0.053295 0.635401 4.869641 0.000468 0.000595 5 C 0.386172 -0.047088 -0.001497 0.000468 4.858288 0.645863 6 C -0.047088 -0.000025 0.000287 0.000595 0.645863 4.872081 7 C -0.001497 0.000287 -0.000034 -0.000015 -0.053958 0.421445 8 C 0.000468 0.000595 -0.000015 -0.000001 -0.004416 -0.053295 9 C -0.064945 -0.000684 -0.000035 0.000003 -0.002805 -0.006997 10 C 0.382948 -0.049985 0.002448 -0.000028 -0.029531 -0.002945 11 C -0.029531 -0.002945 -0.005189 -0.056383 0.382948 -0.049985 12 C -0.002805 -0.006997 -0.050985 0.420249 -0.064945 -0.000684 13 H 0.003025 -0.000053 0.000001 0.000000 -0.000024 -0.000036 14 H -0.035416 -0.003951 -0.000059 0.000011 0.003775 0.000098 15 H -0.039866 0.403696 -0.033264 0.002349 0.002967 -0.000069 16 H 0.002398 -0.036484 0.404792 -0.034338 -0.000031 0.000009 17 H 0.000002 0.002765 -0.033079 0.405135 0.000006 0.000007 18 H -0.000024 -0.000036 0.002177 -0.036763 0.003025 -0.000053 19 H 0.003775 0.000098 -0.000083 0.002771 -0.035416 -0.003951 20 H 0.002967 -0.000069 -0.000018 -0.000009 -0.039866 0.403696 21 H -0.000031 0.000009 0.000000 0.000000 0.002398 -0.036484 22 H 0.000006 0.000007 0.000000 0.000000 0.000002 0.002765 7 8 9 10 11 12 1 C -0.001497 0.000468 -0.064945 0.382948 -0.029531 -0.002805 2 C 0.000287 0.000595 -0.000684 -0.049985 -0.002945 -0.006997 3 C -0.000034 -0.000015 -0.000035 0.002448 -0.005189 -0.050985 4 C -0.000015 -0.000001 0.000003 -0.000028 -0.056383 0.420249 5 C -0.053958 -0.004416 -0.002805 -0.029531 0.382948 -0.064945 6 C 0.421445 -0.053295 -0.006997 -0.002945 -0.049985 -0.000684 7 C 4.831222 0.635401 -0.050985 -0.005189 0.002448 -0.000035 8 C 0.635401 4.869641 0.420250 -0.056383 -0.000028 0.000003 9 C -0.050985 0.420250 4.856505 0.630103 0.000000 -0.000007 10 C -0.005189 -0.056383 0.630103 4.892634 0.003346 0.000000 11 C 0.002448 -0.000028 0.000000 0.003346 4.892633 0.630103 12 C -0.000035 0.000003 -0.000007 0.000000 0.630103 4.856505 13 H 0.002177 -0.036763 0.401844 -0.031990 0.000002 0.000000 14 H -0.000083 0.002771 -0.036165 0.404637 -0.000262 0.000002 15 H -0.000018 -0.000009 0.000442 -0.000884 -0.000057 -0.000066 16 H 0.000000 0.000000 0.000002 -0.000058 -0.000008 0.002824 17 H 0.000000 0.000000 0.000000 0.000002 0.002571 -0.036990 18 H 0.000001 0.000000 0.000000 0.000002 -0.031990 0.401844 19 H -0.000059 0.000011 0.000002 -0.000262 0.404637 -0.036165 20 H -0.033264 0.002349 -0.000066 -0.000057 -0.000884 0.000442 21 H 0.404792 -0.034338 0.002824 -0.000008 -0.000058 0.000002 22 H -0.033079 0.405135 -0.036990 0.002571 0.000002 0.000000 13 14 15 16 17 18 1 C 0.003025 -0.035416 -0.039866 0.002398 0.000002 -0.000024 2 C -0.000053 -0.003951 0.403696 -0.036484 0.002765 -0.000036 3 C 0.000001 -0.000059 -0.033264 0.404792 -0.033079 0.002177 4 C 0.000000 0.000011 0.002349 -0.034338 0.405135 -0.036763 5 C -0.000024 0.003775 0.002967 -0.000031 0.000006 0.003025 6 C -0.000036 0.000098 -0.000069 0.000009 0.000007 -0.000053 7 C 0.002177 -0.000083 -0.000018 0.000000 0.000000 0.000001 8 C -0.036763 0.002771 -0.000009 0.000000 0.000000 0.000000 9 C 0.401844 -0.036165 0.000442 0.000002 0.000000 0.000000 10 C -0.031990 0.404637 -0.000884 -0.000058 0.000002 0.000002 11 C 0.000002 -0.000262 -0.000057 -0.000008 0.002571 -0.031990 12 C 0.000000 0.000002 -0.000066 0.002824 -0.036990 0.401844 13 H 0.533654 -0.004405 -0.000027 0.000000 0.000000 0.000000 14 H -0.004405 0.524492 0.001577 -0.000003 0.000000 0.000000 15 H -0.000027 0.001577 0.535140 -0.002795 -0.000113 0.000004 16 H 0.000000 -0.000003 -0.002795 0.533932 -0.004877 -0.000117 17 H 0.000000 0.000000 -0.000113 -0.004877 0.534961 -0.002471 18 H 0.000000 0.000000 0.000004 -0.000117 -0.002471 0.533654 19 H 0.000000 0.000007 0.000005 0.000004 -0.000100 -0.004405 20 H 0.000004 0.000005 0.000002 0.000000 -0.000001 -0.000027 21 H -0.000117 0.000004 0.000000 0.000000 0.000000 0.000000 22 H -0.002471 -0.000100 -0.000001 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.003775 0.002967 -0.000031 0.000006 2 C 0.000098 -0.000069 0.000009 0.000007 3 C -0.000083 -0.000018 0.000000 0.000000 4 C 0.002771 -0.000009 0.000000 0.000000 5 C -0.035416 -0.039866 0.002398 0.000002 6 C -0.003951 0.403696 -0.036484 0.002765 7 C -0.000059 -0.033264 0.404792 -0.033079 8 C 0.000011 0.002349 -0.034338 0.405135 9 C 0.000002 -0.000066 0.002824 -0.036990 10 C -0.000262 -0.000057 -0.000008 0.002571 11 C 0.404637 -0.000884 -0.000058 0.000002 12 C -0.036165 0.000442 0.000002 0.000000 13 H 0.000000 0.000004 -0.000117 -0.002471 14 H 0.000007 0.000005 0.000004 -0.000100 15 H 0.000005 0.000002 0.000000 -0.000001 16 H 0.000004 0.000000 0.000000 0.000000 17 H -0.000100 -0.000001 0.000000 0.000000 18 H -0.004405 -0.000027 0.000000 0.000000 19 H 0.524492 0.001577 -0.000003 0.000000 20 H 0.001577 0.535140 -0.002795 -0.000113 21 H -0.000003 -0.002795 0.533932 -0.004877 22 H 0.000000 -0.000113 -0.004877 0.534961 Mulliken atomic charges: 1 1 C -0.006336 2 C -0.145233 3 C -0.119556 4 C -0.151375 5 C -0.006337 6 C -0.145233 7 C -0.119556 8 C -0.151375 9 C -0.112295 10 C -0.141369 11 C -0.141369 12 C -0.112295 13 H 0.135178 14 H 0.143066 15 H 0.130985 16 H 0.134753 17 H 0.132182 18 H 0.135178 19 H 0.143066 20 H 0.130985 21 H 0.134753 22 H 0.132182 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006336 2 C -0.014249 3 C 0.015198 4 C -0.019193 5 C -0.006337 6 C -0.014249 7 C 0.015198 8 C -0.019193 9 C 0.022883 10 C 0.001697 11 C 0.001697 12 C 0.022883 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1898.2011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3318 Tot= 0.3318 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.5920 YY= -64.9401 ZZ= -71.5567 XY= 0.8546 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7709 YY= 1.4228 ZZ= -5.1937 XY= 0.8546 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.4328 XYY= 0.0000 XXY= 0.0000 XXZ= -9.0123 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.9501 XYZ= 13.4099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1602.4046 YYYY= -611.6518 ZZZZ= -248.6036 XXXY= 38.3080 XXXZ= 0.0000 YYYX= -13.9052 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -387.7276 XXZZ= -328.7530 YYZZ= -135.2937 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.6606 N-N= 6.154367999618D+02 E-N=-2.298482791269D+03 KE= 4.562609878606D+02 B after Tr= 1.260396 -0.440383 -0.596818 Rot= -0.168293 -0.438997 0.698991 0.538861 Ang= 199.38 deg. Final structure in terms of initial Z-matrix: C C,1,r2 C,2,r3,1,a3 C,3,r4,2,a4,1,d4,0 C,1,r5,2,a5,3,d5,0 C,5,r6,1,a6,2,d6,0 C,6,r7,5,a7,1,d7,0 C,7,r8,6,a8,5,d8,0 C,8,r9,7,a9,6,d9,0 C,9,r10,8,a10,7,d10,0 C,5,r11,1,a11,2,d11,0 C,11,r12,5,a12,1,d12,0 H,9,r13,8,a13,7,d13,0 H,10,r14,9,a14,8,d14,0 H,2,r15,1,a15,3,d15,0 H,3,r16,2,a16,1,d16,0 H,4,r17,3,a17,2,d17,0 H,12,r18,11,a18,5,d18,0 H,11,r19,5,a19,1,d19,0 H,6,r20,5,a20,1,d20,0 H,7,r21,6,a21,5,d21,0 H,8,r22,7,a22,6,d22,0 Variables: r2=1.36160352 r3=1.4355244 a3=127.49554529 r4=1.36172659 a4=126.84538435 d4=26.55528679 r5=1.4691509 a5=123.66384379 d5=2.77081811 r6=1.36160365 a6=123.66382664 d6=130.91346284 r7=1.43552415 a7=127.49556747 d7=2.77089838 r8=1.36172677 a8=126.84539757 d8=26.55521442 r9=1.43969666 a9=125.97152203 d9=1.44428288 r10=1.3542349 a10=126.89203801 d10=-26.61116318 r11=1.4697099 a11=115.57015679 d11=-52.51885554 r12=1.3542348 a12=124.53635822 d12=55.26504485 r13=1.08491112 a13=116.02590219 d13=153.13799437 r14=1.08531152 a14=118.27083935 d14=176.75988336 r15=1.08593217 a15=116.31217918 d15=-179.29787229 r16=1.08430666 a16=115.94314096 d16=-159.34898467 r17=1.08359199 a17=117.275946 d17=174.20069901 r18=1.08491112 a18=117.0816255 d18=173.9646557 r19=1.08531152 a19=117.1266773 d19=-127.75155658 r20=1.08593218 a20=116.31216517 d20=-176.52700149 r21=1.08430666 a21=115.94314582 d21=-159.34907822 r22=1.08359198 a22=117.27592862 d22=174.20066485 1\1\GINC-VIVI\FOpt\RMP2-FC\4-31G**\C12H10\LMC\29-Apr-2014\0\\#4-31g** mp2 opt scf=direct\\heptaleno no plano\\0,1\C,0.0128453228,-0.05432976 18,0.0260825807\C,0.0230656588,-0.0262363813,1.3873578839\C,1.16688728 08,0.0529103407,2.2511507936\C,2.3779636986,0.6001847893,1.9543614858\ C,1.2294599089,-0.0646053039,-0.7974146689\C,1.4431556691,-0.941041902 7,-1.8172957896\C,0.543805161,-1.9464064335,-2.308356276\C,-0.81602389 28,-1.9301082169,-2.2383626222\C,-1.6213894412,-0.8764539106,-1.678072 1535\C,-1.2547141077,0.0028208816,-0.7155872466\C,2.2011950396,0.99902 34894,-0.5067743124\C,2.7372444371,1.2365952046,0.7139478597\H,-2.6256 470954,-0.7812846649,-2.0773734432\H,-1.9589197338,0.7787566125,-0.432 8872651\H,-0.9445887492,-0.0804451776,1.8772099307\H,1.0142496826,-0.2 791058379,3.2720268654\H,3.1042160491,0.6634127399,2.7560667633\H,3.51 82232443,1.9873530822,0.7728278896\H,2.5419151648,1.6002121601,-1.3436 63236\H,2.4090655983,-0.8802232444,-2.3098075241\H,0.9975693896,-2.755 2578194,-2.8701199285\H,-1.3489312557,-2.7258531007,-2.7452860864\\Ver sion=EM64L-G09RevA.01\State=1-A\HF=-459.698883\MP2=-461.2851008\RMSD=3 .860e-09\RMSF=3.458e-06\Dipole=-0.0305453,0.1157267,-0.0465714\PG=C01 [X(C12H10)]\\@ MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 4 hours 4 minutes 8.6 seconds. File lengths (MBytes): RWF= 4330 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 29 20:14:24 2014. Initial command: /usr/local/g09/l1.exe /tmp/Gau-2673.inp -scrdir=/tmp/ Default is to use a total of 2 processors: 2 via shared-memory 1 via Linda Entering Link 1 = /usr/local/g09/l1.exe PID= 3216. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.01 8-May-2009 29-Apr-2014 ****************************************** %chk=011-heptaleno-np Default route: MaxDisk=10GB -------------------------------------------------------- #PBE1PBE TD(NStates=10) 6-31G** geom=allcheck guess=read -------------------------------------------------------- 1/29=7,38=1/1; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-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=10/1; 9/41=10,42=1/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Tue Apr 29 20:14:25 2014, MaxMem= 0 cpu: 0.2 (Enter /usr/local/g09/l101.exe) ------------------ heptaleno no plano ------------------ Redundant internal coordinates taken from checkpoint file: 011-heptaleno-np.chk Charge = 0 Multiplicity = 1 C,0,0.0128453228,-0.0543297618,0.0260825807 C,0,0.0230656588,-0.0262363813,1.3873578839 C,0,1.1668872808,0.0529103407,2.2511507936 C,0,2.3779636986,0.6001847893,1.9543614858 C,0,1.2294599089,-0.0646053039,-0.7974146689 C,0,1.4431556691,-0.9410419027,-1.8172957896 C,0,0.543805161,-1.9464064335,-2.308356276 C,0,-0.8160238928,-1.9301082169,-2.2383626222 C,0,-1.6213894412,-0.8764539106,-1.6780721535 C,0,-1.2547141077,0.0028208816,-0.7155872466 C,0,2.2011950396,0.9990234894,-0.5067743124 C,0,2.7372444371,1.2365952046,0.7139478597 H,0,-2.6256470954,-0.7812846649,-2.0773734432 H,0,-1.9589197338,0.7787566125,-0.4328872651 H,0,-0.9445887492,-0.0804451776,1.8772099307 H,0,1.0142496826,-0.2791058379,3.2720268654 H,0,3.1042160491,0.6634127399,2.7560667633 H,0,3.5182232443,1.9873530822,0.7728278896 H,0,2.5419151648,1.6002121601,-1.343663236 H,0,2.4090655983,-0.8802232444,-2.3098075241 H,0,0.9975693896,-2.7552578194,-2.8701199285 H,0,-1.3489312557,-2.7258531007,-2.7452860864 Recover connectivity data from disk. 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 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 1 1 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 1 1 1 1 1 1 1 1 AtZEff= -3.6000000 -3.6000000 -1.0000000 -1.0000000 -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 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 21 22 IAtWgt= 1 1 AtmWgt= 1.0078250 1.0078250 NucSpn= 1 1 AtZEff= -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 Leave Link 101 at Tue Apr 29 20:14:25 2014, MaxMem= 67108864 cpu: 0.2 (Enter /usr/local/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012845 -0.054330 0.026083 2 6 0 0.023066 -0.026236 1.387358 3 6 0 1.166887 0.052910 2.251151 4 6 0 2.377964 0.600185 1.954361 5 6 0 1.229460 -0.064605 -0.797415 6 6 0 1.443156 -0.941042 -1.817296 7 6 0 0.543805 -1.946406 -2.308356 8 6 0 -0.816024 -1.930108 -2.238363 9 6 0 -1.621389 -0.876454 -1.678072 10 6 0 -1.254714 0.002821 -0.715587 11 6 0 2.201195 0.999023 -0.506774 12 6 0 2.737244 1.236595 0.713948 13 1 0 -2.625647 -0.781285 -2.077373 14 1 0 -1.958920 0.778757 -0.432887 15 1 0 -0.944589 -0.080445 1.877210 16 1 0 1.014250 -0.279106 3.272027 17 1 0 3.104216 0.663413 2.756067 18 1 0 3.518223 1.987353 0.772828 19 1 0 2.541915 1.600212 -1.343663 20 1 0 2.409066 -0.880223 -2.309808 21 1 0 0.997569 -2.755258 -2.870120 22 1 0 -1.348931 -2.725853 -2.745286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361604 0.000000 3 C 2.508833 1.435524 0.000000 4 C 3.120967 2.501888 1.361727 0.000000 5 C 1.469151 2.496015 3.051471 3.055042 0.000000 6 C 2.496015 3.622614 4.197204 4.180268 1.361604 7 C 3.051471 4.197205 5.017430 5.293395 2.508833 8 C 3.055042 4.180269 5.293395 5.846612 3.120967 9 C 2.500151 3.581056 4.906832 5.600880 3.092248 10 C 1.469710 2.460883 3.829908 4.547727 2.486436 11 C 2.486436 3.063192 3.093715 2.499502 1.469710 12 C 3.092248 3.068386 2.496022 1.439697 2.500151 13 H 3.451758 4.426075 5.815094 6.572630 4.124776 14 H 2.189188 2.808838 4.183489 4.953726 3.318118 15 H 2.084235 1.085932 2.148475 3.392427 3.446789 16 H 3.404334 2.144380 1.084307 2.090242 4.080770 17 H 4.186232 3.441289 2.093059 1.083592 4.083130 18 H 4.124775 4.080235 3.384714 2.149523 3.451758 19 H 3.318118 4.055664 4.148196 3.450203 2.189188 20 H 3.446789 4.482334 4.818307 4.513946 2.084235 21 H 4.080770 5.150081 5.843106 6.036564 3.404334 22 H 4.083131 5.123383 6.246219 6.858496 4.186233 6 7 8 9 10 6 C 0.000000 7 C 1.435524 0.000000 8 C 2.501888 1.361727 0.000000 9 C 3.068386 2.496022 1.439697 0.000000 10 C 3.063191 3.093715 2.499502 1.354235 0.000000 11 C 2.460883 3.829908 4.547727 4.416051 3.602684 12 C 3.581056 4.906832 5.600881 5.402261 4.416051 13 H 4.080235 3.384714 2.149523 1.084911 2.085363 14 H 4.055664 4.148196 3.450203 2.098603 1.085312 15 H 4.482335 4.818308 4.513947 3.705634 2.612606 16 H 5.150080 5.843106 6.036564 5.639761 4.596602 17 H 5.123382 6.246218 6.858495 6.660640 5.611509 18 H 4.426075 5.815094 6.572630 6.373690 5.379096 19 H 2.808838 4.183489 4.953726 4.855802 4.166597 20 H 1.085932 2.148475 3.392428 4.079666 4.092015 21 H 2.144380 1.084307 2.090242 3.436543 4.161945 22 H 3.441288 2.093059 1.083592 2.152546 3.402090 11 12 13 14 15 11 C 0.000000 12 C 1.354235 0.000000 13 H 5.379097 6.373690 0.000000 14 H 4.166597 4.855801 2.362750 0.000000 15 H 4.092015 4.079665 4.353833 2.665266 0.000000 16 H 4.161946 3.436543 6.489770 4.866744 2.412888 17 H 3.402090 2.152546 7.634175 5.984820 4.209339 18 H 2.085363 1.084911 7.316840 5.737033 5.041046 19 H 1.085312 2.098603 5.737034 4.664956 5.035310 20 H 2.612605 3.705633 5.041046 5.035309 5.423814 21 H 4.596602 5.639761 4.201513 5.212503 5.784785 22 H 5.611509 6.660640 2.420218 4.242825 5.341268 16 17 18 19 20 16 H 0.000000 17 H 2.350003 0.000000 18 H 4.201513 2.420218 0.000000 19 H 5.212504 4.242825 2.362751 0.000000 20 H 5.784784 5.341267 4.353833 2.665266 0.000000 21 H 6.622505 6.912253 6.489771 4.866744 2.412888 22 H 6.912254 7.847454 7.634175 5.984820 4.209339 21 22 21 H 0.000000 22 H 2.350003 0.000000 Stoichiometry C12H10 Framework group C1[X(C12H10)] Deg. of freedom 60 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 0.046535 0.733100 0.206825 2 6 0 -0.934456 1.551652 -0.263912 3 6 0 -2.219282 1.169803 -0.777862 4 6 0 -2.922933 0.046692 -0.465141 5 6 0 -0.046535 -0.733100 0.206825 6 6 0 0.934456 -1.551652 -0.263913 7 6 0 2.219282 -1.169803 -0.777862 8 6 0 2.922933 -0.046692 -0.465141 9 6 0 2.521281 0.969149 0.472660 10 6 0 1.255213 1.292003 0.828734 11 6 0 -1.255213 -1.292004 0.828734 12 6 0 -2.521281 -0.969149 0.472660 13 1 0 3.324090 1.527894 0.942056 14 1 0 1.113461 2.049551 1.592888 15 1 0 -0.716631 2.615508 -0.260244 16 1 0 -2.712716 1.898832 -1.410918 17 1 0 -3.923505 -0.041696 -0.871607 18 1 0 -3.324091 -1.527893 0.942057 19 1 0 -1.113461 -2.049551 1.592887 20 1 0 0.716631 -2.615507 -0.260245 21 1 0 2.712717 -1.898832 -1.410917 22 1 0 3.923506 0.041695 -0.871607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9645311 0.7620909 0.6264631 Leave Link 202 at Tue Apr 29 20:14:25 2014, MaxMem= 67108864 cpu: 0.0 (Enter /usr/local/g09/l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 406 primitive gaussians, 230 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 615.4367999618 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 NAtoms= 22 NActive= 22 NUniq= 22 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Apr 29 20:14:25 2014, MaxMem= 67108864 cpu: 0.2 (Enter /usr/local/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. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 1376 NPtTot= 175020 NUsed= 184951 NTot= 184983 NSgBfM= 230 230 230 230 230 NAtAll= 22 22. Leave Link 302 at Tue Apr 29 20:14:26 2014, MaxMem= 67108864 cpu: 1.2 (Enter /usr/local/g09/l308.exe) Leave Link 308 at Tue Apr 29 20:14:26 2014, MaxMem= 67108864 cpu: 0.2 (Enter /usr/local/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 29 20:14:27 2014, MaxMem= 67108864 cpu: 0.2 (Enter /usr/local/g09/l401.exe) Initial guess read from the checkpoint file: 011-heptaleno-np.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. Initial guess 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) 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) The electronic state of the initial guess is 1-A. Leave Link 401 at Tue Apr 29 20:14:27 2014, MaxMem= 67108864 cpu: 0.8 (Enter /usr/local/g09/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 184740 words used for storage of precomputed grid. IEnd= 364698 IEndB= 364698 NGot= 67108864 MDV= 66813937 LenX= 66813937 LenY= 66760596 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -462.620255148868 DIIS: error= 1.83D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -462.620255148868 IErMin= 1 ErrMin= 1.83D-02 ErrMax= 1.83D-02 EMaxC= 1.00D-01 BMatC= 6.98D-02 BMatP= 6.98D-02 IDIUse=3 WtCom= 8.17D-01 WtEn= 1.83D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.138 Goal= None Shift= 0.000 GapD= 0.138 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.36D-03 MaxDP=2.80D-02 OVMax= 6.07D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.33D-04 CP: 1.00D+00 E= -462.642132902686 Delta-E= -0.021877753818 Rises=F Damp=T DIIS: error= 9.46D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -462.642132902686 IErMin= 2 ErrMin= 9.46D-03 ErrMax= 9.46D-03 EMaxC= 1.00D-01 BMatC= 1.80D-02 BMatP= 6.98D-02 IDIUse=3 WtCom= 9.05D-01 WtEn= 9.46D-02 Coeff-Com: -0.912D+00 0.191D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.826D+00 0.183D+01 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.48D-03 MaxDP=1.64D-02 DE=-2.19D-02 OVMax= 2.33D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 4.07D-04 CP: 1.00D+00 2.16D+00 E= -462.663138553274 Delta-E= -0.021005650588 Rises=F Damp=F DIIS: error= 2.97D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -462.663138553274 IErMin= 3 ErrMin= 2.97D-03 ErrMax= 2.97D-03 EMaxC= 1.00D-01 BMatC= 2.22D-03 BMatP= 1.80D-02 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.97D-02 Coeff-Com: -0.476D+00 0.939D+00 0.538D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.462D+00 0.911D+00 0.551D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=3.26D-04 MaxDP=7.86D-03 DE=-2.10D-02 OVMax= 1.62D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.03D-04 CP: 1.00D+00 2.15D+00 4.94D-01 E= -462.665288491115 Delta-E= -0.002149937841 Rises=F Damp=F DIIS: error= 1.39D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -462.665288491115 IErMin= 4 ErrMin= 1.39D-03 ErrMax= 1.39D-03 EMaxC= 1.00D-01 BMatC= 2.79D-04 BMatP= 2.22D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02 Coeff-Com: -0.250D+00 0.488D+00 0.337D+00 0.425D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.247D+00 0.482D+00 0.332D+00 0.433D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=9.49D-05 MaxDP=3.18D-03 DE=-2.15D-03 OVMax= 7.26D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.91D-05 CP: 1.00D+00 2.16D+00 5.59D-01 5.40D-01 E= -462.665566985919 Delta-E= -0.000278494804 Rises=F Damp=F DIIS: error= 3.93D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -462.665566985919 IErMin= 5 ErrMin= 3.93D-04 ErrMax= 3.93D-04 EMaxC= 1.00D-01 BMatC= 2.47D-05 BMatP= 2.79D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.93D-03 Coeff-Com: -0.543D-01 0.104D+00 0.877D-01 0.253D+00 0.609D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.646D-01 0.935D+00 Coeff: -0.541D-01 0.104D+00 0.874D-01 0.252D+00 0.610D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=2.90D-05 MaxDP=6.25D-04 DE=-2.78D-04 OVMax= 2.42D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.46D-05 CP: 1.00D+00 2.16D+00 5.61D-01 6.50D-01 7.99D-01 E= -462.665593511291 Delta-E= -0.000026525373 Rises=F Damp=F DIIS: error= 9.39D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -462.665593511291 IErMin= 6 ErrMin= 9.39D-05 ErrMax= 9.39D-05 EMaxC= 1.00D-01 BMatC= 2.82D-06 BMatP= 2.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-02-0.429D-02 0.573D-02 0.940D-01 0.337D+00 0.566D+00 Coeff: 0.170D-02-0.429D-02 0.573D-02 0.940D-01 0.337D+00 0.566D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=9.61D-06 MaxDP=2.97D-04 DE=-2.65D-05 OVMax= 8.89D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.37D-06 CP: 1.00D+00 2.16D+00 5.61D-01 6.61D-01 9.09D-01 CP: 8.20D-01 E= -462.665596705978 Delta-E= -0.000003194686 Rises=F Damp=F DIIS: error= 2.80D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -462.665596705978 IErMin= 7 ErrMin= 2.80D-05 ErrMax= 2.80D-05 EMaxC= 1.00D-01 BMatC= 1.86D-07 BMatP= 2.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-01-0.208D-01-0.132D-01 0.283D-02 0.346D-01 0.215D+00 Coeff-Com: 0.771D+00 Coeff: 0.105D-01-0.208D-01-0.132D-01 0.283D-02 0.346D-01 0.215D+00 Coeff: 0.771D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=4.22D-06 MaxDP=7.67D-05 DE=-3.19D-06 OVMax= 6.34D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.35D-06 CP: 1.00D+00 2.16D+00 5.61D-01 6.77D-01 9.43D-01 CP: 9.33D-01 9.03D-01 E= -462.665597075753 Delta-E= -0.000000369775 Rises=F Damp=F DIIS: error= 6.14D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -462.665597075753 IErMin= 8 ErrMin= 6.14D-06 ErrMax= 6.14D-06 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 1.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.218D-02-0.205D-02-0.209D-02-0.175D-01-0.363D-01 Coeff-Com: 0.109D+00 0.950D+00 Coeff: 0.114D-02-0.218D-02-0.205D-02-0.209D-02-0.175D-01-0.363D-01 Coeff: 0.109D+00 0.950D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=1.79D-05 DE=-3.70D-07 OVMax= 1.97D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.66D-07 CP: 1.00D+00 2.16D+00 5.61D-01 6.80D-01 9.52D-01 CP: 9.64D-01 9.73D-01 1.17D+00 E= -462.665597099416 Delta-E= -0.000000023663 Rises=F Damp=F DIIS: error= 4.00D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -462.665597099416 IErMin= 9 ErrMin= 4.00D-06 ErrMax= 4.00D-06 EMaxC= 1.00D-01 BMatC= 4.43D-09 BMatP= 1.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.661D-03 0.135D-02 0.440D-03-0.885D-03-0.142D-01-0.517D-01 Coeff-Com: -0.211D-01 0.557D+00 0.530D+00 Coeff: -0.661D-03 0.135D-02 0.440D-03-0.885D-03-0.142D-01-0.517D-01 Coeff: -0.211D-01 0.557D+00 0.530D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=4.89D-07 MaxDP=8.39D-06 DE=-2.37D-08 OVMax= 3.88D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 1.00D+00 2.16D+00 5.61D-01 6.81D-01 9.55D-01 CP: 9.66D-01 9.99D-01 1.26D+00 6.21D-01 E= -462.665597104641 Delta-E= -0.000000005226 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -462.665597104641 IErMin=10 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 4.09D-10 BMatP= 4.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-03 0.737D-03 0.325D-03 0.108D-03-0.449D-02-0.213D-01 Coeff-Com: -0.102D-01 0.168D+00 0.264D+00 0.604D+00 Coeff: -0.368D-03 0.737D-03 0.325D-03 0.108D-03-0.449D-02-0.213D-01 Coeff: -0.102D-01 0.168D+00 0.264D+00 0.604D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=2.93D-06 DE=-5.23D-09 OVMax= 1.46D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.85D-08 CP: 1.00D+00 2.16D+00 5.61D-01 6.81D-01 9.56D-01 CP: 9.67D-01 1.00D+00 1.28D+00 7.03D-01 8.46D-01 E= -462.665597105067 Delta-E= -0.000000000426 Rises=F Damp=F DIIS: error= 6.06D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -462.665597105067 IErMin=11 ErrMin= 6.06D-07 ErrMax= 6.06D-07 EMaxC= 1.00D-01 BMatC= 8.01D-11 BMatP= 4.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-03 0.205D-03 0.114D-03 0.264D-03-0.107D-03-0.399D-02 Coeff-Com: -0.138D-02-0.127D-01 0.498D-01 0.334D+00 0.634D+00 Coeff: -0.104D-03 0.205D-03 0.114D-03 0.264D-03-0.107D-03-0.399D-02 Coeff: -0.138D-02-0.127D-01 0.498D-01 0.334D+00 0.634D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=4.74D-08 MaxDP=1.05D-06 DE=-4.26D-10 OVMax= 5.11D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.91D-08 CP: 1.00D+00 2.16D+00 5.61D-01 6.81D-01 9.56D-01 CP: 9.67D-01 1.01D+00 1.30D+00 7.12D-01 9.26D-01 CP: 9.07D-01 E= -462.665597105151 Delta-E= -0.000000000084 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -462.665597105151 IErMin=12 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 4.52D-12 BMatP= 8.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-04-0.346D-04-0.136D-04 0.107D-03 0.548D-03 0.101D-02 Coeff-Com: 0.215D-02-0.275D-01-0.175D-01 0.554D-01 0.185D+00 0.801D+00 Coeff: 0.166D-04-0.346D-04-0.136D-04 0.107D-03 0.548D-03 0.101D-02 Coeff: 0.215D-02-0.275D-01-0.175D-01 0.554D-01 0.185D+00 0.801D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=2.70D-07 DE=-8.37D-11 OVMax= 2.20D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 5.01D-09 CP: 1.00D+00 2.16D+00 5.61D-01 6.81D-01 9.56D-01 CP: 9.67D-01 1.01D+00 1.30D+00 7.21D-01 9.67D-01 CP: 9.49D-01 8.84D-01 E= -462.665597105158 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.68D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -462.665597105158 IErMin=13 ErrMin= 2.68D-08 ErrMax= 2.68D-08 EMaxC= 1.00D-01 BMatC= 2.74D-13 BMatP= 4.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-04-0.237D-04-0.117D-04 0.214D-04 0.185D-03 0.512D-03 Coeff-Com: 0.909D-03-0.826D-02-0.916D-02-0.205D-02 0.565D-02 0.254D+00 Coeff-Com: 0.758D+00 Coeff: 0.118D-04-0.237D-04-0.117D-04 0.214D-04 0.185D-03 0.512D-03 Coeff: 0.909D-03-0.826D-02-0.916D-02-0.205D-02 0.565D-02 0.254D+00 Coeff: 0.758D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=4.09D-09 MaxDP=6.39D-08 DE=-7.28D-12 OVMax= 3.35D-07 SCF Done: E(RPBE1PBE) = -462.665597105 A.U. after 13 cycles Convg = 0.4086D-08 -V/T = 2.0089 KE= 4.585749970289D+02 PE=-2.302741018141D+03 EE= 7.660636240453D+02 Leave Link 502 at Tue Apr 29 20:18:26 2014, MaxMem= 67108864 cpu: 472.9 (Enter /usr/local/g09/l801.exe) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 7.45D-05 Largest core mixing into a valence orbital is 1.66D-05 Range of M.O.s used for correlation: 13 230 NBasis= 230 NAE= 41 NBE= 41 NFC= 12 NFV= 0 NROrb= 218 NOA= 29 NOB= 29 NVA= 189 NVB= 189 Leave Link 801 at Tue Apr 29 20:18:26 2014, MaxMem= 67108864 cpu: 0.4 (Enter /usr/local/g09/l914.exe) RHF ground state MDV= 67108864 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T Would need an additional 1044700000 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) 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) 40 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: 200 roots to seek: 40 dimension of matrix: 10962 Iteration 1 Dimension 40 NMult 40 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 40. CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 40 IRICut= 100 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 40. CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40. New state 3 was old state 4 New state 4 was old state 7 New state 5 was old state 3 New state 7 was old state 5 Excitation Energies [eV] at current iteration: Root 1 : 2.639955965328480 Root 2 : 3.886661674131285 Root 3 : 4.387529121596859 Root 4 : 5.329868093728452 Root 5 : 5.358571012846284 Root 6 : 5.392973411020922 Root 7 : 5.647125645919242 Root 8 : 5.826317309655216 Root 9 : 6.326238715866316 Root 10 : 6.393336027405144 Iteration 2 Dimension 60 NMult 60 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Root 1 not converged, maximum delta is 0.045595298592976 Root 2 not converged, maximum delta is 0.085321120691834 Root 3 not converged, maximum delta is 0.041206471263106 New state 4 was old state 5 Root 4 not converged, maximum delta is 0.233292295147032 New state 5 was old state 7 Root 5 not converged, maximum delta is 0.160574206709134 Root 6 not converged, maximum delta is 0.092962349655418 New state 7 was old state 4 Root 7 not converged, maximum delta is 0.068852374854962 Root 8 not converged, maximum delta is 0.165078149386168 New state 9 was old state 10 Root 9 not converged, maximum delta is 0.177475880076579 New state 10 was old state 9 Root 10 not converged, maximum delta is 0.149843764923614 Excitation Energies [eV] at current iteration: Root 1 : 2.497221946562416 Change is -0.142734018766064 Root 2 : 3.704227608350280 Change is -0.182434065781006 Root 3 : 4.325675318356637 Change is -0.061853803240223 Root 4 : 4.988089532531576 Change is -0.370481480314708 Root 5 : 5.157946244548680 Change is -0.489179401370563 Root 6 : 5.220541245528300 Change is -0.172432165492622 Root 7 : 5.243093304912820 Change is -0.086774788815632 Root 8 : 5.657972461142175 Change is -0.168344848513040 Root 9 : 6.153693285916776 Change is -0.239642741488367 Root 10 : 6.202459015231391 Change is -0.123779700634924 Iteration 3 Dimension 80 NMult 80 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Root 1 not converged, maximum delta is 0.001924034892809 Root 2 not converged, maximum delta is 0.005029631247934 Root 3 not converged, maximum delta is 0.001867185469994 Root 4 not converged, maximum delta is 0.026597009159115 Root 5 not converged, maximum delta is 0.006189262029164 Root 6 not converged, maximum delta is 0.015953093235363 Root 7 not converged, maximum delta is 0.011924444462337 Root 8 not converged, maximum delta is 0.012269374788021 Root 9 not converged, maximum delta is 0.022866095844538 Root 10 not converged, maximum delta is 0.069057859176333 Excitation Energies [eV] at current iteration: Root 1 : 2.495451605033427 Change is -0.001770341528989 Root 2 : 3.695535120321638 Change is -0.008692488028642 Root 3 : 4.324145592541531 Change is -0.001529725815105 Root 4 : 4.961138310645343 Change is -0.026951221886232 Root 5 : 5.135760501012432 Change is -0.022185743536248 Root 6 : 5.209549669224838 Change is -0.010991576303462 Root 7 : 5.237908696773583 Change is -0.005184608139237 Root 8 : 5.650755278643627 Change is -0.007217182498549 Root 9 : 6.143895297553118 Change is -0.009797988363658 Root 10 : 6.185359669741600 Change is -0.017099345489791 Iteration 4 Dimension 100 NMult 100 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. 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 0.001425672230046 Root 9 not converged, maximum delta is 0.004376238994900 Root 10 not converged, maximum delta is 0.014510243106502 Excitation Energies [eV] at current iteration: Root 1 : 2.495408356693072 Change is -0.000043248340354 Root 2 : 3.695208193189501 Change is -0.000326927132137 Root 3 : 4.324063511248272 Change is -0.000082081293259 Root 4 : 4.960161598223324 Change is -0.000976712422019 Root 5 : 5.134993871236786 Change is -0.000766629775646 Root 6 : 5.209026088571393 Change is -0.000523580653445 Root 7 : 5.237669909770966 Change is -0.000238787002616 Root 8 : 5.650210679152483 Change is -0.000544599491144 Root 9 : 6.143156925517556 Change is -0.000738372035562 Root 10 : 6.183678234535160 Change is -0.001681435206440 Iteration 5 Dimension 106 NMult 106 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 6. CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 6. CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6. 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. Excitation Energies [eV] at current iteration: Root 1 : 2.495407860815717 Change is -0.000000495877356 Root 2 : 3.695208159476623 Change is -0.000000033712878 Root 3 : 4.324063379861529 Change is -0.000000131386743 Root 4 : 4.960150865145762 Change is -0.000010733077563 Root 5 : 5.134993242607266 Change is -0.000000628629520 Root 6 : 5.209019839599893 Change is -0.000006248971500 Root 7 : 5.237668897631173 Change is -0.000001012139794 Root 8 : 5.650185022067376 Change is -0.000025657085108 Root 9 : 6.143117231447959 Change is -0.000039694069598 Root 10 : 6.183582036250460 Change is -0.000096198284700 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.1066 0.0114 0.0007 2 -1.1422 -0.1515 0.0000 1.3276 0.1202 3 -0.1780 -0.0786 0.0000 0.0379 0.0040 4 0.5995 -1.0383 0.0000 1.4375 0.1747 5 1.9735 0.1285 0.0000 3.9114 0.4921 6 0.0000 0.0000 -0.2780 0.0773 0.0099 7 0.0000 0.0000 0.0282 0.0008 0.0001 8 0.0000 0.0000 -0.0055 0.0000 0.0000 9 0.0000 0.0000 0.0532 0.0028 0.0004 10 -0.1458 0.6821 0.0000 0.4865 0.0737 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0115 0.0001 0.0010 2 0.1580 0.0200 0.0000 0.0254 0.1245 3 0.0287 0.0121 0.0000 0.0010 0.0041 4 -0.1127 0.1969 0.0000 0.0515 0.1883 5 -0.3703 -0.0271 0.0000 0.1378 0.4870 6 0.0000 0.0000 0.0613 0.0038 0.0131 7 0.0000 0.0000 -0.0040 0.0000 0.0001 8 0.0000 0.0000 -0.0017 0.0000 0.0000 9 0.0000 0.0000 -0.0263 0.0007 0.0020 10 0.0307 -0.1489 0.0000 0.0231 0.0678 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 2.1749 2 0.3078 -0.4732 0.0000 3 0.0888 -0.0532 0.0000 4 0.2168 -0.9015 0.0000 5 -0.0074 0.0253 0.0000 6 0.0000 0.0000 0.9548 7 0.0000 0.0000 -0.0836 8 0.0000 0.0000 -0.6831 9 0.0000 0.0000 0.4916 10 -0.1393 0.1199 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) 1 99.4088 92.7071 0.0000 64.0386 Total R(velocity) tensor for State= 1 1 2 3 1 0.994088D+02 -0.223268D+01 -0.105631D-02 2 -0.291215D+00 0.927071D+02 -0.478303D-03 3 0.962390D-05 -0.123673D-05 0.000000D+00 R(velocity) tensor in inp. orien. for State= 1 1 2 3 1 0.884366D+02 0.214314D+02 -0.475143D+01 2 0.207264D+02 0.187245D+02 0.329338D+02 3 -0.650060D+01 0.324726D+02 0.849548D+02 2 -24.5696 189.9907 38.4726 67.9646 Total R(velocity) tensor for State= 2 1 2 3 1 -0.245696D+02 0.193734D+03 0.588203D-03 2 -0.240948D+02 0.189991D+03 0.564391D-04 3 -0.559656D-05 0.375912D-04 0.384726D+02 R(velocity) tensor in inp. orien. for State= 2 1 2 3 1 0.189689D+03 -0.313858D+02 -0.177172D+03 2 0.476028D+02 0.243453D+02 -0.663268D+02 3 0.191090D+02 -0.145198D+02 -0.101406D+02 3 -1.0518 5.2681 4.2449 2.8204 Total R(velocity) tensor for State= 3 1 2 3 1 -0.105184D+01 0.248990D+01 0.267266D-04 2 -0.222548D+01 0.526814D+01 -0.109238D-04 3 0.136231D-04 -0.113013D-04 0.424487D+01 R(velocity) tensor in inp. orien. for State= 3 1 2 3 1 0.335241D+01 -0.212015D+01 -0.468307D+01 2 -0.410265D+00 0.325233D+01 -0.219726D+01 3 -0.434139D+00 -0.107579D+01 0.185642D+01 4 -450.6650 -38.6002 -294.2093 -261.1582 Total R(velocity) tensor for State= 4 1 2 3 1 -0.450665D+03 -0.257897D+03 0.935523D-03 2 -0.674522D+02 -0.386002D+02 -0.789983D-04 3 -0.353664D-04 0.122833D-03 -0.294209D+03 R(velocity) tensor in inp. orien. for State= 4 1 2 3 1 -0.326318D+03 -0.629986D+02 -0.135487D+03 2 -0.132057D+03 -0.318298D+03 0.267562D+02 3 -0.307093D+03 -0.185394D+02 -0.138858D+03 5 2.7079 129.3310 -124.3932 2.5486 Total R(velocity) tensor for State= 5 1 2 3 1 0.270791D+01 -0.370198D+02 -0.420390D-03 2 -0.946023D+01 0.129331D+03 -0.162772D-03 3 -0.387680D-04 0.201963D-04 -0.124393D+03 R(velocity) tensor in inp. orien. for State= 5 1 2 3 1 0.547642D+02 0.212392D+02 -0.647300D+02 2 0.112453D+02 -0.996484D+02 0.541131D+02 3 -0.895632D+02 0.475586D+02 0.525299D+02 6 149.3489 66.7956 0.0000 72.0482 Total R(velocity) tensor for State= 6 1 2 3 1 0.149349D+03 -0.207062D+02 -0.450329D-03 2 -0.112579D+02 0.667956D+02 0.137320D-03 3 0.576096D-04 -0.466419D-04 0.000000D+00 R(velocity) tensor in inp. orien. for State= 6 1 2 3 1 0.746250D+02 0.307990D+02 0.275876D+02 2 0.273727D+02 0.284642D+02 0.527778D+02 3 0.190738D+02 0.505311D+02 0.113055D+03 7 0.2959 0.9452 0.0000 0.4137 Total R(velocity) tensor for State= 7 1 2 3 1 0.295936D+00 0.263158D+01 -0.449341D-04 2 0.675962D+00 0.945232D+00 0.152737D-03 3 0.459546D-05 0.703962D-04 0.000000D+00 R(velocity) tensor in inp. orien. for State= 7 1 2 3 1 0.215758D+01 0.226985D+00 -0.850825D+00 2 0.936154D+00 0.719133D-02 -0.596210D+00 3 0.911312D+00 -0.131008D+00 -0.923608D+00 8 2.0520 1.9110 0.0000 1.3210 Total R(velocity) tensor for State= 8 1 2 3 1 0.205197D+01 -0.116666D+01 0.768398D-03 2 -0.188365D-01 0.191104D+01 0.166677D-03 3 0.152946D-04 -0.735917D-04 0.000000D+00 R(velocity) tensor in inp. orien. for State= 8 1 2 3 1 0.132069D+01 0.459109D+00 0.276181D+00 2 0.435155D-01 0.403071D+00 0.973966D+00 3 -0.758229D+00 0.700508D+00 0.223925D+01 9 -18.1706 -22.3696 0.0000 -13.5134 Total R(velocity) tensor for State= 9 1 2 3 1 -0.181706D+02 0.276227D+01 -0.874974D-05 2 -0.315898D+01 -0.223696D+02 0.192544D-03 3 -0.456904D-04 0.202637D-04 0.000000D+00 R(velocity) tensor in inp. orien. for State= 9 1 2 3 1 -0.199680D+02 -0.491723D+01 0.878163D+00 2 -0.276994D+01 -0.341615D+01 -0.667218D+01 3 0.621361D+01 -0.526383D+01 -0.171561D+02 10 -88.1471 -10.2372 29.5350 -22.9498 Total R(velocity) tensor for State= 10 1 2 3 1 -0.881471D+02 -0.181569D+02 0.193063D-03 2 -0.496986D+02 -0.102372D+02 0.876061D-05 3 0.627012D-04 0.000000D+00 0.295350D+02 R(velocity) tensor in inp. orien. for State= 10 1 2 3 1 -0.624688D+02 -0.440669D+02 -0.491590D+02 2 -0.326293D+02 0.850697D+01 -0.308520D+02 3 -0.207375D+02 -0.233504D+02 -0.148874D+02 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) R(au) 1 0.0000 0.0000 164.0184 54.6728 0.1160 2 248.6197 -50.7016 0.0000 65.9727 0.1399 3 11.1726 -2.9559 0.0000 2.7389 0.0058 4 -91.9207 -661.9374 0.0000 -251.2860 -0.5330 5 10.2730 -2.3002 0.0000 2.6576 0.0056 6 0.0000 0.0000 187.7032 62.5677 0.1327 7 0.0000 0.0000 1.6675 0.5558 0.0012 8 0.0000 0.0000 -2.6805 -0.8935 -0.0019 9 0.0000 0.0000 -18.4978 -6.1659 -0.0131 10 -14.3618 -57.8237 0.0000 -24.0618 -0.0510 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 -0.0012 0.0012 0.0008 2 -0.1805 -0.0030 0.0000 0.1835 0.1223 3 -0.0051 -0.0010 0.0000 0.0061 0.0040 4 -0.0676 -0.2045 0.0000 0.2720 0.1813 5 -0.7308 -0.0035 0.0000 0.7342 0.4895 6 0.0000 0.0000 -0.0170 0.0170 0.0114 7 0.0000 0.0000 -0.0001 0.0001 0.0001 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.0014 0.0014 0.0009 10 -0.0045 -0.1016 0.0000 0.1060 0.0707 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: Singlet-A 2.4954 eV 496.85 nm f=0.0007 =0.000 41 -> 42 0.70580 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -462.573892550 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A 3.6952 eV 335.53 nm f=0.1202 =0.000 39 -> 42 0.21905 41 -> 43 0.66380 Excited State 3: Singlet-A 4.3241 eV 286.73 nm f=0.0040 =0.000 40 -> 42 -0.49193 41 -> 44 0.50120 Excited State 4: Singlet-A 4.9602 eV 249.96 nm f=0.1747 =0.000 38 -> 43 0.23075 39 -> 42 -0.22929 40 -> 42 0.45874 41 -> 44 0.41964 Excited State 5: Singlet-A 5.1350 eV 241.45 nm f=0.4921 =0.000 39 -> 42 0.61268 40 -> 42 0.13552 41 -> 43 -0.23233 41 -> 44 0.16648 Excited State 6: Singlet-A 5.2090 eV 238.02 nm f=0.0099 =0.000 38 -> 42 -0.26508 39 -> 44 0.15024 40 -> 43 0.61020 41 -> 45 0.13343 Excited State 7: Singlet-A 5.2377 eV 236.72 nm f=0.0001 =0.000 38 -> 42 0.59494 39 -> 43 0.20460 40 -> 43 0.28546 41 -> 45 -0.12671 Excited State 8: Singlet-A 5.6502 eV 219.43 nm f=0.0000 =0.000 39 -> 43 0.59213 41 -> 45 0.34648 Excited State 9: Singlet-A 6.1431 eV 201.83 nm f=0.0004 =0.000 38 -> 42 0.11266 39 -> 43 -0.16637 40 -> 44 0.50424 41 -> 45 0.43346 Excited State 10: Singlet-A 6.1836 eV 200.51 nm f=0.0737 =0.000 35 -> 42 0.33681 36 -> 42 -0.34363 38 -> 43 0.48279 41 -> 44 -0.12006 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 190. Leave Link 914 at Tue Apr 29 20:38:13 2014, MaxMem= 67108864 cpu: 2356.3 (Enter /usr/local/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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.25440 -10.25404 -10.24224 -10.24224 -10.24120 Alpha occ. eigenvalues -- -10.24120 -10.24008 -10.24008 -10.23601 -10.23601 Alpha occ. eigenvalues -- -10.23143 -10.23143 -0.88363 -0.83904 -0.80837 Alpha occ. eigenvalues -- -0.79188 -0.77024 -0.70326 -0.67401 -0.64370 Alpha occ. eigenvalues -- -0.60366 -0.54692 -0.54285 -0.51774 -0.49620 Alpha occ. eigenvalues -- -0.48995 -0.45834 -0.44936 -0.44095 -0.42333 Alpha occ. eigenvalues -- -0.40108 -0.38362 -0.37725 -0.36690 -0.33647 Alpha occ. eigenvalues -- -0.33373 -0.33192 -0.28652 -0.26819 -0.25351 Alpha occ. eigenvalues -- -0.18981 Alpha virt. eigenvalues -- -0.05533 -0.02418 0.00964 0.07318 0.10042 Alpha virt. eigenvalues -- 0.10728 0.12388 0.13218 0.13974 0.15790 Alpha virt. eigenvalues -- 0.18609 0.19717 0.20408 0.20878 0.21530 Alpha virt. eigenvalues -- 0.21684 0.25478 0.25858 0.31488 0.32746 Alpha virt. eigenvalues -- 0.32848 0.37050 0.37640 0.40481 0.41859 Alpha virt. eigenvalues -- 0.43597 0.47039 0.49467 0.50364 0.51847 Alpha virt. eigenvalues -- 0.53326 0.53924 0.55144 0.56415 0.58601 Alpha virt. eigenvalues -- 0.58958 0.59932 0.60916 0.62785 0.62873 Alpha virt. eigenvalues -- 0.63472 0.64423 0.65461 0.66961 0.67285 Alpha virt. eigenvalues -- 0.67757 0.68934 0.70758 0.72258 0.72639 Alpha virt. eigenvalues -- 0.74644 0.78482 0.81098 0.82745 0.84656 Alpha virt. eigenvalues -- 0.84679 0.85426 0.85595 0.86514 0.87191 Alpha virt. eigenvalues -- 0.88639 0.88913 0.89996 0.90509 0.90604 Alpha virt. eigenvalues -- 0.96118 0.98027 1.00008 1.00395 1.01596 Alpha virt. eigenvalues -- 1.02266 1.02811 1.07985 1.08161 1.11344 Alpha virt. eigenvalues -- 1.11462 1.12754 1.18934 1.19174 1.19992 Alpha virt. eigenvalues -- 1.23340 1.27035 1.28256 1.34555 1.37682 Alpha virt. eigenvalues -- 1.39209 1.40038 1.42789 1.46384 1.47867 Alpha virt. eigenvalues -- 1.48502 1.49308 1.54359 1.55287 1.57096 Alpha virt. eigenvalues -- 1.67401 1.69568 1.72243 1.73354 1.75395 Alpha virt. eigenvalues -- 1.80606 1.80684 1.84418 1.84849 1.87755 Alpha virt. eigenvalues -- 1.89531 1.91701 1.92628 1.93242 1.93490 Alpha virt. eigenvalues -- 1.96416 1.98139 1.98659 1.99168 2.01662 Alpha virt. eigenvalues -- 2.03113 2.06364 2.07289 2.10503 2.12630 Alpha virt. eigenvalues -- 2.16229 2.21881 2.24738 2.25311 2.28612 Alpha virt. eigenvalues -- 2.30823 2.33008 2.38140 2.39445 2.39806 Alpha virt. eigenvalues -- 2.41046 2.41824 2.44472 2.44811 2.46045 Alpha virt. eigenvalues -- 2.46429 2.47003 2.49031 2.49353 2.50259 Alpha virt. eigenvalues -- 2.52165 2.52407 2.54106 2.57388 2.58012 Alpha virt. eigenvalues -- 2.58493 2.60805 2.62798 2.63709 2.65745 Alpha virt. eigenvalues -- 2.67391 2.68516 2.69984 2.71962 2.75556 Alpha virt. eigenvalues -- 2.79216 2.83978 2.87574 2.93830 3.03892 Alpha virt. eigenvalues -- 3.05228 3.09244 3.13128 3.16691 3.17481 Alpha virt. eigenvalues -- 3.29127 3.29817 3.30685 3.32895 3.33471 Alpha virt. eigenvalues -- 3.38823 3.40675 3.41164 3.58657 3.61824 Alpha virt. eigenvalues -- 3.77678 3.78582 4.11239 4.15137 4.24216 Alpha virt. eigenvalues -- 4.25916 4.26484 4.31561 4.42055 4.42812 Alpha virt. eigenvalues -- 4.50702 4.68741 4.75305 4.78942 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.854600 0.597449 -0.035492 -0.015275 0.396507 -0.045017 2 C 0.597449 4.933666 0.435382 -0.044727 -0.045017 0.004623 3 C -0.035492 0.435382 4.864647 0.606839 -0.005784 0.000346 4 C -0.015275 -0.044727 0.606839 4.888788 -0.002328 0.000975 5 C 0.396507 -0.045017 -0.005784 -0.002328 4.854600 0.597449 6 C -0.045017 0.004623 0.000346 0.000975 0.597449 4.933666 7 C -0.005784 0.000346 -0.000039 -0.000043 -0.035492 0.435382 8 C -0.002328 0.000975 -0.000043 -0.000002 -0.015275 -0.044727 9 C -0.050708 0.001340 -0.000147 0.000006 -0.008326 -0.010976 10 C 0.386394 -0.047316 0.006122 0.000004 -0.032386 -0.009415 11 C -0.032387 -0.009415 -0.016369 -0.050074 0.386394 -0.047316 12 C -0.008326 -0.010976 -0.040880 0.453012 -0.050708 0.001340 13 H 0.005083 -0.000065 0.000003 0.000000 -0.000058 -0.000087 14 H -0.043847 -0.007437 -0.000035 0.000023 0.005230 -0.000021 15 H -0.046642 0.376399 -0.039754 0.005096 0.005501 -0.000125 16 H 0.004684 -0.039817 0.377405 -0.040675 -0.000073 0.000010 17 H 0.000130 0.004922 -0.038061 0.377323 -0.000052 0.000000 18 H -0.000058 -0.000087 0.004627 -0.041891 0.005083 -0.000065 19 H 0.005230 -0.000021 -0.000032 0.005124 -0.043847 -0.007437 20 H 0.005501 -0.000125 -0.000034 0.000012 -0.046642 0.376399 21 H -0.000073 0.000010 0.000000 0.000000 0.004684 -0.039817 22 H -0.000052 0.000000 0.000000 0.000000 0.000130 0.004922 7 8 9 10 11 12 1 C -0.005784 -0.002328 -0.050708 0.386394 -0.032387 -0.008326 2 C 0.000346 0.000975 0.001340 -0.047316 -0.009415 -0.010976 3 C -0.000039 -0.000043 -0.000147 0.006122 -0.016369 -0.040880 4 C -0.000043 -0.000002 0.000006 0.000004 -0.050074 0.453012 5 C -0.035492 -0.015275 -0.008326 -0.032386 0.386394 -0.050708 6 C 0.435382 -0.044727 -0.010976 -0.009415 -0.047316 0.001340 7 C 4.864647 0.606838 -0.040880 -0.016369 0.006122 -0.000147 8 C 0.606838 4.888788 0.453012 -0.050074 0.000004 0.000006 9 C -0.040880 0.453012 4.870221 0.585814 -0.000170 -0.000014 10 C -0.016369 -0.050074 0.585814 4.996043 0.005321 -0.000170 11 C 0.006122 0.000004 -0.000170 0.005321 4.996043 0.585814 12 C -0.000147 0.000006 -0.000014 -0.000170 0.585814 4.870221 13 H 0.004627 -0.041891 0.374285 -0.036665 0.000002 0.000000 14 H -0.000032 0.005124 -0.038600 0.379538 -0.000383 0.000008 15 H -0.000034 0.000012 0.000572 -0.005939 -0.000078 -0.000175 16 H 0.000000 0.000000 0.000005 -0.000127 0.000061 0.005059 17 H 0.000000 0.000000 0.000000 0.000004 0.005473 -0.042704 18 H 0.000003 0.000000 0.000000 0.000002 -0.036665 0.374285 19 H -0.000035 0.000023 0.000008 -0.000383 0.379538 -0.038600 20 H -0.039754 0.005096 -0.000175 -0.000078 -0.005939 0.000572 21 H 0.377405 -0.040675 0.005059 0.000061 -0.000127 0.000005 22 H -0.038061 0.377323 -0.042704 0.005473 0.000004 0.000000 13 14 15 16 17 18 1 C 0.005083 -0.043847 -0.046642 0.004684 0.000130 -0.000058 2 C -0.000065 -0.007437 0.376399 -0.039817 0.004922 -0.000087 3 C 0.000003 -0.000035 -0.039754 0.377405 -0.038061 0.004627 4 C 0.000000 0.000023 0.005096 -0.040675 0.377323 -0.041891 5 C -0.000058 0.005230 0.005501 -0.000073 -0.000052 0.005083 6 C -0.000087 -0.000021 -0.000125 0.000010 0.000000 -0.000065 7 C 0.004627 -0.000032 -0.000034 0.000000 0.000000 0.000003 8 C -0.041891 0.005124 0.000012 0.000000 0.000000 0.000000 9 C 0.374285 -0.038600 0.000572 0.000005 0.000000 0.000000 10 C -0.036665 0.379538 -0.005939 -0.000127 0.000004 0.000002 11 C 0.000002 -0.000383 -0.000078 0.000061 0.005473 -0.036665 12 C 0.000000 0.000008 -0.000175 0.005059 -0.042704 0.374285 13 H 0.577955 -0.007500 -0.000044 0.000000 0.000000 0.000000 14 H -0.007500 0.566093 0.002557 -0.000005 0.000000 -0.000001 15 H -0.000044 0.002557 0.584907 -0.005310 -0.000183 0.000005 16 H 0.000000 -0.000005 -0.005310 0.580275 -0.008446 -0.000188 17 H 0.000000 0.000000 -0.000183 -0.008446 0.582060 -0.005026 18 H 0.000000 -0.000001 0.000005 -0.000188 -0.005026 0.577955 19 H -0.000001 0.000009 0.000008 0.000006 -0.000162 -0.007500 20 H 0.000005 0.000008 0.000004 0.000000 -0.000001 -0.000044 21 H -0.000188 0.000006 0.000000 0.000000 0.000000 0.000000 22 H -0.005026 -0.000162 -0.000001 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.005230 0.005501 -0.000073 -0.000052 2 C -0.000021 -0.000125 0.000010 0.000000 3 C -0.000032 -0.000034 0.000000 0.000000 4 C 0.005124 0.000012 0.000000 0.000000 5 C -0.043847 -0.046642 0.004684 0.000130 6 C -0.007437 0.376399 -0.039817 0.004922 7 C -0.000035 -0.039754 0.377405 -0.038061 8 C 0.000023 0.005096 -0.040675 0.377323 9 C 0.000008 -0.000175 0.005059 -0.042704 10 C -0.000383 -0.000078 0.000061 0.005473 11 C 0.379538 -0.005939 -0.000127 0.000004 12 C -0.038600 0.000572 0.000005 0.000000 13 H -0.000001 0.000005 -0.000188 -0.005026 14 H 0.000009 0.000008 0.000006 -0.000162 15 H 0.000008 0.000004 0.000000 -0.000001 16 H 0.000006 0.000000 0.000000 0.000000 17 H -0.000162 -0.000001 0.000000 0.000000 18 H -0.007500 -0.000044 0.000000 0.000000 19 H 0.566093 0.002557 -0.000005 0.000000 20 H 0.002557 0.584907 -0.005310 -0.000183 21 H -0.000005 -0.005310 0.580275 -0.008446 22 H 0.000000 -0.000183 -0.008446 0.582060 Mulliken atomic charges: 1 1 C 0.030409 2 C -0.150111 3 C -0.118704 4 C -0.142187 5 C 0.030409 6 C -0.150111 7 C -0.118704 8 C -0.142187 9 C -0.097625 10 C -0.165856 11 C -0.165856 12 C -0.097625 13 H 0.129563 14 H 0.139425 15 H 0.123225 16 H 0.127137 17 H 0.124723 18 H 0.129563 19 H 0.139425 20 H 0.123225 21 H 0.127137 22 H 0.124723 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030409 2 C -0.026886 3 C 0.008433 4 C -0.017464 5 C 0.030409 6 C -0.026886 7 C 0.008433 8 C -0.017464 9 C 0.031939 10 C -0.026431 11 C -0.026431 12 C 0.031939 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1895.7138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3535 Tot= 0.3535 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5748 YY= -63.8719 ZZ= -70.2966 XY= 0.9926 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6730 YY= 1.3759 ZZ= -5.0488 XY= 0.9926 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.3287 XYY= 0.0000 XXY= 0.0000 XXZ= -8.7909 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.3067 XYZ= 13.3167 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1586.1797 YYYY= -606.5640 ZZZZ= -245.3857 XXXY= 35.4257 XXXZ= 0.0000 YYYX= -11.5429 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -383.1780 XXZZ= -323.5345 YYZZ= -134.3246 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.2630 N-N= 6.154367999618D+02 E-N=-2.302741019513D+03 KE= 4.585749970289D+02 Leave Link 601 at Tue Apr 29 20:38:13 2014, MaxMem= 67108864 cpu: 0.3 (Enter /usr/local/g09/l9999.exe) 1\1\GINC-VIVI\SP\RTD-PBE1PBE-FC\6-31G(d,p)\C12H10\LMC\29-Apr-2014\0\\# PBE1PBE TD(NStates=10) 6-31G** geom=allcheck guess=read\\heptaleno no plano\\0,1\C,0,0.0128453228,-0.0543297618,0.0260825807\C,0,0.023065658 8,-0.0262363813,1.3873578839\C,0,1.1668872808,0.0529103407,2.251150793 6\C,0,2.3779636986,0.6001847893,1.9543614858\C,0,1.2294599089,-0.06460 53039,-0.7974146689\C,0,1.4431556691,-0.9410419027,-1.8172957896\C,0,0 .543805161,-1.9464064335,-2.308356276\C,0,-0.8160238928,-1.9301082169, -2.2383626222\C,0,-1.6213894412,-0.8764539106,-1.6780721535\C,0,-1.254 7141077,0.0028208816,-0.7155872466\C,0,2.2011950396,0.9990234894,-0.50 67743124\C,0,2.7372444371,1.2365952046,0.7139478597\H,0,-2.6256470954, -0.7812846649,-2.0773734432\H,0,-1.9589197338,0.7787566125,-0.43288726 51\H,0,-0.9445887492,-0.0804451776,1.8772099307\H,0,1.0142496826,-0.27 91058379,3.2720268654\H,0,3.1042160491,0.6634127399,2.7560667633\H,0,3 .5182232443,1.9873530822,0.7728278896\H,0,2.5419151648,1.6002121601,-1 .343663236\H,0,2.4090655983,-0.8802232444,-2.3098075241\H,0,0.99756938 96,-2.7552578194,-2.8701199285\H,0,-1.3489312557,-2.7258531007,-2.7452 860864\\Version=EM64L-G09RevA.01\State=1-A\HF=-462.6655971\RMSD=4.086e -09\PG=C01 [X(C12H10)]\\@ GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 47 minutes 13.8 seconds. File lengths (MBytes): RWF= 139 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 29 20:38:13 2014.