Entering Gaussian System, Link 0=g09 Input=04-cianina.com Output=04-cianina.log Initial command: /usr/local/g09/l1.exe /tmp/Gau-4978.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= 4979. 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 26-Apr-2014 ****************************************** %chk=cianina Default route: MaxDisk=10GB ------------------------------------ # 4-31G** MP2 opt=restart scf=direct ------------------------------------ 1/18=20,19=15,35=1/3(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; GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Restoring state from the checkpoint file "cianina.chk". Title: N, N, N', N' -tetramethyl-1,7-diamino-2,4,6-heptatriene cation Route: #4-31G** MP2 opt scf=direct Internal Forces: Max 0.032113303 RMS 0.006513729 Search for a local minimum. Step number 1 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00624 0.00624 0.00681 0.00681 0.01073 Eigenvalues --- 0.01073 0.02143 0.02143 0.02181 0.02182 Eigenvalues --- 0.02184 0.02184 0.02220 0.02220 0.02221 Eigenvalues --- 0.02222 0.02224 0.02238 0.02238 0.02254 Eigenvalues --- 0.02254 0.07178 0.07178 0.07220 0.07220 Eigenvalues --- 0.07244 0.07244 0.07281 0.07281 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.33287 Eigenvalues --- 0.33287 0.33550 0.33550 0.33660 0.33660 Eigenvalues --- 0.33660 0.33660 0.33693 0.33693 0.33693 Eigenvalues --- 0.33704 0.33726 0.33726 0.33726 0.33726 Eigenvalues --- 0.33760 0.33760 0.33826 0.34490 0.34490 Eigenvalues --- 0.34985 0.34985 0.46307 0.46307 0.47301 Eigenvalues --- 0.47319 0.47336 0.47354 0.53456 0.53456 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.61591934D-02 EMin= 6.24274014D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12018576 RMS(Int)= 0.00169905 Iteration 2 RMS(Cart)= 0.00601093 RMS(Int)= 0.00005642 Iteration 3 RMS(Cart)= 0.00000363 RMS(Int)= 0.00005641 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62653 -0.00369 0.00000 -0.00755 -0.00755 2.61898 R2 2.56530 -0.03211 0.00000 -0.05831 -0.05831 2.50699 R3 2.08550 -0.01325 0.00000 -0.03796 -0.03796 2.04754 R4 2.63787 -0.00308 0.00000 -0.00643 -0.00643 2.63144 R5 2.07738 -0.01271 0.00000 -0.03592 -0.03592 2.04146 R6 2.62691 -0.00025 0.00000 -0.00052 -0.00052 2.62639 R7 2.08097 -0.00974 0.00000 -0.02769 -0.02769 2.05328 R8 2.62672 -0.00017 0.00000 -0.00035 -0.00035 2.62637 R9 2.07624 -0.01040 0.00000 -0.02934 -0.02934 2.04690 R10 2.63787 -0.00307 0.00000 -0.00641 -0.00641 2.63146 R11 2.08097 -0.00974 0.00000 -0.02768 -0.02768 2.05328 R12 2.62634 -0.00362 0.00000 -0.00740 -0.00740 2.61894 R13 2.07738 -0.01270 0.00000 -0.03590 -0.03590 2.04147 R14 2.56530 -0.03209 0.00000 -0.05827 -0.05827 2.50703 R15 2.08550 -0.01325 0.00000 -0.03795 -0.03795 2.04755 R16 2.79812 -0.01026 0.00000 -0.02842 -0.02842 2.76970 R17 2.78999 -0.01412 0.00000 -0.03858 -0.03858 2.75141 R18 2.79812 -0.01026 0.00000 -0.02842 -0.02842 2.76969 R19 2.78999 -0.01412 0.00000 -0.03858 -0.03858 2.75141 R20 2.07851 -0.01173 0.00000 -0.03321 -0.03321 2.04530 R21 2.07794 -0.00773 0.00000 -0.02189 -0.02189 2.05606 R22 2.07794 -0.00771 0.00000 -0.02183 -0.02183 2.05611 R23 2.07832 -0.01190 0.00000 -0.03369 -0.03369 2.04463 R24 2.07908 -0.00726 0.00000 -0.02057 -0.02057 2.05850 R25 2.07908 -0.00724 0.00000 -0.02053 -0.02053 2.05855 R26 2.07851 -0.01173 0.00000 -0.03322 -0.03322 2.04529 R27 2.07794 -0.00773 0.00000 -0.02188 -0.02188 2.05606 R28 2.07794 -0.00771 0.00000 -0.02183 -0.02183 2.05612 R29 2.07851 -0.01196 0.00000 -0.03389 -0.03389 2.04462 R30 2.07908 -0.00726 0.00000 -0.02057 -0.02057 2.05850 R31 2.07908 -0.00724 0.00000 -0.02052 -0.02052 2.05855 A1 2.16578 0.00721 0.00000 0.03051 0.03051 2.19629 A2 2.09527 -0.00194 0.00000 -0.00579 -0.00579 2.08947 A3 2.02214 -0.00527 0.00000 -0.02472 -0.02472 1.99742 A4 2.10661 -0.00032 0.00000 -0.00134 -0.00134 2.10527 A5 2.11045 -0.00145 0.00000 -0.00847 -0.00847 2.10198 A6 2.06612 0.00177 0.00000 0.00981 0.00981 2.07594 A7 2.13087 0.01079 0.00000 0.04567 0.04567 2.17654 A8 2.07537 -0.00490 0.00000 -0.02004 -0.02004 2.05533 A9 2.07694 -0.00588 0.00000 -0.02563 -0.02563 2.05131 A10 2.12337 0.00240 0.00000 0.01016 0.01016 2.13353 A11 2.07991 -0.00120 0.00000 -0.00510 -0.00510 2.07481 A12 2.07991 -0.00120 0.00000 -0.00506 -0.00506 2.07485 A13 2.13087 0.01078 0.00000 0.04566 0.04566 2.17654 A14 2.07694 -0.00588 0.00000 -0.02561 -0.02561 2.05133 A15 2.07537 -0.00490 0.00000 -0.02005 -0.02005 2.05532 A16 2.10696 -0.00037 0.00000 -0.00157 -0.00157 2.10540 A17 2.06595 0.00179 0.00000 0.00992 0.00992 2.07587 A18 2.11028 -0.00143 0.00000 -0.00836 -0.00836 2.10192 A19 2.16578 0.00720 0.00000 0.03051 0.03051 2.19629 A20 2.09544 -0.00196 0.00000 -0.00591 -0.00591 2.08954 A21 2.02196 -0.00525 0.00000 -0.02460 -0.02460 1.99736 A22 2.08340 -0.00064 0.00000 -0.00242 -0.00242 2.08098 A23 2.14309 -0.01016 0.00000 -0.03818 -0.03818 2.10491 A24 2.05670 0.01081 0.00000 0.04060 0.04060 2.09730 A25 2.08340 -0.00065 0.00000 -0.00244 -0.00244 2.08096 A26 2.14309 -0.01016 0.00000 -0.03816 -0.03816 2.10493 A27 2.05670 0.01081 0.00000 0.04060 0.04060 2.09730 A28 1.92719 -0.00411 0.00000 -0.02564 -0.02580 1.90140 A29 1.93505 -0.00132 0.00000 -0.00643 -0.00651 1.92854 A30 1.93505 -0.00135 0.00000 -0.00644 -0.00651 1.92853 A31 1.88763 0.00232 0.00000 0.01087 0.01071 1.89834 A32 1.88679 0.00238 0.00000 0.01144 0.01129 1.89808 A33 1.89059 0.00238 0.00000 0.01783 0.01783 1.90842 A34 1.92597 -0.00486 0.00000 -0.02893 -0.02911 1.89686 A35 1.93470 -0.00153 0.00000 -0.00810 -0.00819 1.92650 A36 1.93470 -0.00154 0.00000 -0.00801 -0.00811 1.92659 A37 1.88942 0.00302 0.00000 0.01574 0.01556 1.90499 A38 1.88858 0.00307 0.00000 0.01627 0.01610 1.90468 A39 1.88902 0.00219 0.00000 0.01496 0.01494 1.90396 A40 1.92719 -0.00412 0.00000 -0.02564 -0.02580 1.90140 A41 1.93505 -0.00132 0.00000 -0.00642 -0.00650 1.92855 A42 1.93505 -0.00135 0.00000 -0.00643 -0.00651 1.92854 A43 1.88763 0.00232 0.00000 0.01086 0.01071 1.89833 A44 1.88679 0.00238 0.00000 0.01144 0.01129 1.89808 A45 1.89059 0.00238 0.00000 0.01783 0.01783 1.90842 A46 1.92597 -0.00486 0.00000 -0.02893 -0.02911 1.89686 A47 1.93470 -0.00153 0.00000 -0.00809 -0.00818 1.92651 A48 1.93470 -0.00154 0.00000 -0.00799 -0.00809 1.92661 A49 1.88942 0.00302 0.00000 0.01573 0.01555 1.90497 A50 1.88858 0.00307 0.00000 0.01625 0.01608 1.90466 A51 1.88902 0.00219 0.00000 0.01496 0.01494 1.90396 D1 3.14107 0.00002 0.00000 0.00042 0.00042 3.14149 D2 0.00000 0.00000 0.00000 0.00013 0.00013 0.00013 D3 0.00052 -0.00001 0.00000 -0.00033 -0.00033 0.00019 D4 -3.14055 -0.00002 0.00000 -0.00062 -0.00062 -3.14117 D5 3.14107 0.00000 0.00000 0.00006 0.00006 3.14113 D6 -0.00052 0.00000 0.00000 0.00012 0.00012 -0.00040 D7 -0.00153 0.00003 0.00000 0.00078 0.00078 -0.00075 D8 3.14006 0.00003 0.00000 0.00085 0.00085 3.14091 D9 3.14107 0.00001 0.00000 0.00033 0.00033 3.14140 D10 0.00052 -0.00001 0.00000 -0.00033 -0.00033 0.00019 D11 -0.00103 0.00002 0.00000 0.00060 0.00061 -0.00043 D12 -3.14158 0.00000 0.00000 -0.00005 -0.00005 3.14155 D13 3.14107 0.00001 0.00000 0.00018 0.00018 3.14125 D14 0.00052 -0.00001 0.00000 -0.00027 -0.00027 0.00025 D15 -0.00157 0.00003 0.00000 0.00084 0.00084 -0.00073 D16 3.14107 0.00002 0.00000 0.00039 0.00039 3.14146 D17 3.14107 0.00002 0.00000 0.00046 0.00046 3.14153 D18 0.00052 -0.00001 0.00000 -0.00028 -0.00028 0.00024 D19 -0.00157 0.00004 0.00000 0.00091 0.00091 -0.00066 D20 3.14107 0.00001 0.00000 0.00017 0.00017 3.14124 D21 3.14107 0.00000 0.00000 0.00004 0.00004 3.14111 D22 -0.00052 0.00001 0.00000 0.00022 0.00022 -0.00031 D23 -0.00157 0.00003 0.00000 0.00078 0.00078 -0.00079 D24 3.14002 0.00004 0.00000 0.00095 0.00096 3.14098 D25 3.14107 0.00002 0.00000 0.00048 0.00048 3.14155 D26 0.00052 -0.00001 0.00000 -0.00025 -0.00025 0.00027 D27 -0.00052 0.00001 0.00000 0.00030 0.00030 -0.00022 D28 -3.14107 -0.00002 0.00000 -0.00043 -0.00043 -3.14150 D29 3.14107 0.00000 0.00000 0.00007 0.00007 3.14114 D30 -0.00052 0.00000 0.00000 0.00014 0.00014 -0.00038 D31 -0.00153 0.00003 0.00000 0.00078 0.00078 -0.00075 D32 3.14006 0.00003 0.00000 0.00085 0.00085 3.14091 D33 3.14107 0.00002 0.00000 0.00020 0.00020 3.14127 D34 -1.05034 -0.00062 0.00000 -0.00712 -0.00706 -1.05740 D35 1.05034 0.00060 0.00000 0.00679 0.00673 1.05707 D36 -0.00052 0.00002 0.00000 0.00014 0.00013 -0.00039 D37 2.09125 -0.00063 0.00000 -0.00719 -0.00713 2.08413 D38 -2.09125 0.00060 0.00000 0.00673 0.00667 -2.08459 D39 3.14107 0.00002 0.00000 0.00023 0.00023 3.14129 D40 -1.04912 -0.00037 0.00000 -0.00422 -0.00415 -1.05327 D41 1.04912 0.00035 0.00000 0.00394 0.00388 1.05299 D42 -0.00052 0.00002 0.00000 0.00029 0.00029 -0.00023 D43 2.09248 -0.00037 0.00000 -0.00415 -0.00409 2.08839 D44 -2.09248 0.00035 0.00000 0.00400 0.00394 -2.08853 D45 3.14107 0.00002 0.00000 0.00020 0.00020 3.14127 D46 -1.05034 -0.00062 0.00000 -0.00712 -0.00706 -1.05740 D47 1.05034 0.00060 0.00000 0.00679 0.00673 1.05707 D48 -0.00052 0.00002 0.00000 0.00013 0.00013 -0.00039 D49 2.09125 -0.00063 0.00000 -0.00719 -0.00713 2.08412 D50 -2.09125 0.00060 0.00000 0.00672 0.00666 -2.08459 D51 3.14107 0.00002 0.00000 0.00024 0.00023 3.14130 D52 -1.04912 -0.00037 0.00000 -0.00422 -0.00415 -1.05327 D53 1.04912 0.00035 0.00000 0.00396 0.00390 1.05301 D54 -0.00052 0.00002 0.00000 0.00031 0.00031 -0.00022 D55 2.09248 -0.00037 0.00000 -0.00415 -0.00408 2.08839 D56 -2.09248 0.00035 0.00000 0.00403 0.00397 -2.08851 Item Value Threshold Converged? Maximum Force 0.032113 0.000450 NO RMS Force 0.006514 0.000300 NO Maximum Displacement 0.336322 0.001800 NO RMS Displacement 0.119491 0.001200 NO Predicted change in Energy=-8.484550D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051795 -0.000564 0.039442 2 6 0 -0.109980 0.000140 1.424125 3 6 0 1.057476 0.000275 2.183134 4 6 0 1.098155 0.001186 3.572365 5 6 0 2.294861 0.000869 4.279101 6 6 0 2.395428 0.001816 5.667971 7 6 0 3.635823 0.000829 6.286108 8 7 0 -1.093707 -0.000870 -0.781776 9 7 0 3.851341 0.001626 7.595149 10 6 0 -0.864088 -0.001028 -2.229341 11 6 0 -2.451588 -0.000966 -0.256371 12 6 0 5.229644 -0.000197 8.093579 13 6 0 2.735221 0.004191 8.530110 14 1 0 0.910930 -0.001192 -0.457710 15 1 0 -1.063572 0.000374 1.931762 16 1 0 2.005865 -0.000004 1.652904 17 1 0 0.165391 0.001610 4.123018 18 1 0 3.217284 0.000103 3.704883 19 1 0 1.490234 0.003168 6.257610 20 1 0 4.536318 -0.000438 5.683517 21 1 0 -1.820118 -0.001607 -2.736718 22 1 0 -0.310209 0.886783 -2.527323 23 1 0 -0.309579 -0.888579 -2.527036 24 1 0 -3.144678 -0.000918 -1.087205 25 1 0 -2.622957 -0.888278 0.351834 26 1 0 -2.623217 0.886378 0.351759 27 1 0 5.211903 0.001116 9.175756 28 1 0 5.756688 -0.889110 7.753221 29 1 0 5.759705 0.886247 7.751373 30 1 0 3.127723 0.004152 9.538375 31 1 0 2.121399 0.892431 8.385691 32 1 0 2.118386 -0.882224 8.387131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385906 0.000000 3 C 2.413690 1.392497 0.000000 4 C 3.715364 2.464655 1.389827 0.000000 5 C 4.845772 3.732847 2.433968 1.389813 0.000000 6 C 6.137528 4.928215 3.732856 2.464647 1.392506 7 C 7.253921 6.137582 4.845851 3.715395 2.413764 8 N 1.326643 2.415310 3.663098 4.874711 6.090557 9 N 8.504304 7.333049 6.090615 4.874713 3.663169 10 C 2.409812 3.730482 4.812727 6.124556 7.234555 11 C 2.417956 2.882220 4.273724 5.221101 6.565004 12 C 9.631341 8.543606 7.234663 6.124589 4.812816 13 C 8.936382 7.654424 6.564979 5.221038 4.273757 14 H 1.083512 2.140926 2.644907 4.034422 4.934840 15 H 2.145827 1.080293 2.135892 2.713788 4.097447 16 H 2.614808 2.128178 1.086547 2.123268 2.642051 17 H 4.089348 2.712905 2.135174 1.083175 2.135183 18 H 4.911449 4.033924 2.642062 2.123268 1.086551 19 H 6.406519 5.091490 4.097395 2.713719 2.135866 20 H 7.273676 6.303214 4.935081 4.034591 2.645093 21 H 3.291509 4.498576 5.699604 6.951320 8.133558 22 H 2.728084 4.054648 4.984462 6.322497 7.341570 23 H 2.727971 4.054791 4.984435 6.322664 7.341507 24 H 3.291696 3.939057 5.324774 6.301843 7.641062 25 H 2.737974 2.873003 4.205803 5.000964 6.356016 26 H 2.737960 2.872586 4.205546 5.000448 6.355756 27 H 10.544134 9.402671 8.133636 6.951325 5.699681 28 H 9.696926 8.675599 7.341626 6.322509 4.984558 29 H 9.697105 8.675970 7.341743 6.322775 4.984547 30 H 10.016940 8.736349 7.641041 6.301780 5.324813 31 H 8.670645 7.364688 6.356067 5.000945 4.205835 32 H 8.670117 7.363941 6.355621 5.000326 4.205580 6 7 8 9 10 6 C 0.000000 7 C 1.385884 0.000000 8 N 7.333029 8.504319 0.000000 9 N 2.415305 1.326664 9.727610 0.000000 10 C 8.543535 9.631307 1.465663 10.897518 0.000000 11 C 7.654502 8.936476 1.455984 10.068430 2.532344 12 C 3.730464 2.409818 10.897555 1.465658 11.987337 13 C 2.882239 2.417983 10.068364 1.455982 11.345521 14 H 6.302992 7.273522 2.030663 8.572897 2.507861 15 H 5.091556 6.406610 2.713706 7.498689 4.165882 16 H 4.033922 4.911552 3.941449 6.222223 4.827883 17 H 2.712922 4.089359 5.063827 5.063786 6.435238 18 H 2.128184 2.614937 6.222118 3.941599 7.202264 19 H 1.080302 2.145780 7.498649 2.713640 8.807451 20 H 2.140947 1.083516 8.573051 2.030649 9.580068 21 H 9.402640 10.544130 2.085538 11.786133 1.082324 22 H 8.675626 9.697043 2.109202 10.980276 1.088019 23 H 8.675713 9.696842 2.109221 10.980180 1.088049 24 H 8.736429 10.017032 2.073588 11.150227 2.550600 25 H 7.364630 8.670550 2.100279 9.755720 3.247044 26 H 7.364195 8.670426 2.100360 9.755481 3.247168 27 H 4.498565 3.291519 11.786144 2.085533 12.922613 28 H 4.054638 2.728092 10.980122 2.109205 12.011449 29 H 4.054767 2.727974 10.980477 2.109221 12.011517 30 H 3.939072 3.291720 11.150158 2.073586 12.426332 31 H 2.873027 2.738007 9.755888 2.100283 11.063015 32 H 2.872648 2.738010 9.755162 2.100372 11.062601 11 12 13 14 15 11 C 0.000000 12 C 11.345616 0.000000 13 C 10.203198 2.532336 0.000000 14 H 3.368541 9.579971 9.171094 0.000000 15 H 2.591238 8.807529 7.613740 3.099716 0.000000 16 H 4.849146 7.202434 6.915775 2.377724 3.082078 17 H 5.101728 6.435218 5.101617 4.641002 2.512360 18 H 6.915753 4.828069 4.849249 4.758828 4.633540 19 H 7.613798 4.165811 2.591187 6.740262 5.023435 20 H 9.171319 2.507808 3.368540 7.131487 6.740507 21 H 2.559468 12.922635 12.152883 3.557036 4.729383 22 H 3.245124 12.011673 11.503063 2.561832 4.608332 23 H 3.245301 12.011231 11.503404 2.561095 4.608646 24 H 1.081970 12.426426 11.272355 4.104171 3.666765 25 H 1.089314 11.062850 9.817880 3.732378 2.391141 26 H 1.089338 11.062967 9.817156 3.732723 2.390378 27 H 12.152947 1.082323 2.559457 10.549978 9.584208 28 H 11.502963 1.088020 3.245121 9.575445 9.010912 29 H 11.503757 1.088050 3.245298 9.575344 9.011646 30 H 11.272346 2.550594 1.081969 10.238941 8.684903 31 H 9.818126 3.247045 1.089314 8.970481 7.252104 32 H 9.816893 3.247164 1.089339 8.970249 7.250905 16 17 18 19 20 16 H 0.000000 17 H 3.080391 0.000000 18 H 2.382888 3.080404 0.000000 19 H 4.633487 2.512309 3.082065 0.000000 20 H 4.759100 4.641138 2.377992 3.099713 0.000000 21 H 5.822965 7.141304 8.177386 9.584174 10.550101 22 H 4.860544 6.725828 7.215941 9.010961 9.575692 23 H 4.860323 6.726161 7.215630 9.011356 9.575212 24 H 5.834063 6.172761 7.964839 8.684972 10.239159 25 H 4.889561 4.773742 6.792685 7.251979 8.970525 26 H 4.889484 4.773002 6.792671 7.251181 8.970676 27 H 8.177530 7.141250 5.823140 4.729313 3.556986 28 H 7.216166 6.725650 4.860897 4.608215 2.561780 29 H 7.215822 6.726358 4.860374 4.608637 2.561038 30 H 7.964875 6.172642 5.834181 3.666714 4.104156 31 H 6.792658 4.773878 4.889496 2.391210 3.732397 32 H 6.792701 4.772632 4.889737 2.390262 3.732756 21 22 23 24 25 21 H 0.000000 22 H 1.764344 0.000000 23 H 1.764204 1.775362 0.000000 24 H 2.115502 3.300935 3.301339 0.000000 25 H 3.312082 4.097462 3.693185 1.769304 0.000000 26 H 3.312427 3.693118 4.097665 1.769133 1.774657 27 H 13.833162 12.970744 12.970492 13.234834 11.833751 28 H 12.970523 12.068580 11.936636 12.576818 11.180294 29 H 12.970815 11.937146 12.067804 12.577581 11.321269 30 H 13.234767 12.576943 12.577207 12.338800 10.874708 31 H 11.833969 11.180637 11.321186 10.874990 9.498563 32 H 11.833313 11.320458 11.180970 10.873803 9.329864 26 27 28 29 30 26 H 0.000000 27 H 11.833669 0.000000 28 H 11.320637 1.764342 0.000000 29 H 11.181578 1.764203 1.775361 0.000000 30 H 10.874077 2.115492 3.300932 3.301333 0.000000 31 H 9.330353 3.312077 4.097467 3.693191 1.769295 32 H 9.496208 3.312411 3.693120 4.097668 1.769121 31 32 31 H 0.000000 32 H 1.774658 0.000000 Stoichiometry C11H19N2(1+) Framework group C1[X(C11H19N2)] Deg. of freedom 90 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 -3.626948 -0.513290 -0.000235 2 6 0 -2.464109 0.240726 -0.000001 3 6 0 -1.217009 -0.378783 -0.000354 4 6 0 0.000004 0.292407 -0.000384 5 6 0 1.216959 -0.378862 -0.000337 6 6 0 2.464106 0.240571 -0.000439 7 6 0 3.626972 -0.513362 0.000193 8 7 0 -4.863799 -0.033517 0.000172 9 7 0 4.863811 -0.033500 0.000119 10 6 0 -5.993639 -0.967127 -0.000755 11 6 0 -5.101630 1.402911 0.001440 12 6 0 5.993698 -0.967046 0.001424 13 6 0 5.101568 1.402938 -0.001155 14 1 0 -3.565665 -1.595067 -0.000519 15 1 0 -2.511720 1.319969 0.000679 16 1 0 -1.191499 -1.465030 -0.001000 17 1 0 0.000025 1.375582 0.000122 18 1 0 1.191388 -1.465112 -0.000509 19 1 0 2.511715 1.319823 -0.000853 20 1 0 3.565821 -1.595152 0.000517 21 1 0 -6.916567 -0.401770 0.000077 22 1 0 -5.968457 -1.594818 -0.889098 23 1 0 -5.968335 -1.596737 0.886263 24 1 0 -6.169436 1.577407 0.001273 25 1 0 -4.665214 1.858907 0.889253 26 1 0 -4.664966 1.860615 -0.885403 27 1 0 6.916594 -0.401639 0.000828 28 1 0 5.968300 -1.594694 0.889794 29 1 0 5.968688 -1.596708 -0.885566 30 1 0 6.169364 1.577490 -0.000698 31 1 0 4.665387 1.858875 -0.889114 32 1 0 4.664649 1.860680 0.885544 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8095001 0.1631116 0.1570317 Standard basis: 4-31G** (6D, 7F) There are 290 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. 290 basis functions, 471 primitive gaussians, 290 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 707.5857331918 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 290 RedAO= T NBF= 290 NBsUse= 290 1.00D-06 NBFU= 290 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) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 6.71D+02 ExpMxC= 6.71D+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) = -535.771811123 A.U. after 15 cycles Convg = 0.3783D-08 -V/T = 2.0075 ExpMin= 1.61D-01 ExpMax= 6.71D+02 ExpMxC= 6.71D+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: 14 290 NBasis= 290 NAE= 49 NBE= 49 NFC= 13 NFV= 0 NROrb= 277 NOA= 36 NOB= 36 NVA= 241 NVB= 241 Disk-based method using ON**2 memory for 36 occupieds at a time. Estimated scratch disk usage= 1032215252 words. Actual scratch disk usage= 986634452 words. JobTyp=1 Pass 1: I= 14 to 49 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7790219536D-01 E2= -0.2249644545D+00 alpha-beta T2 = 0.4606464189D+00 E2= -0.1399679230D+01 beta-beta T2 = 0.7790219536D-01 E2= -0.2249644545D+00 ANorm= 0.1271397188D+01 E2 = -0.1849608139D+01 EUMP2 = -0.53762141926221D+03 IDoAtm=11111111111111111111111111111111 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=3.93D-03 Max=2.22D-01 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.80D-04 Max=3.05D-02 LinEq1: Iter= 2 NonCon= 1 RMS=4.03D-04 Max=1.86D-02 LinEq1: Iter= 3 NonCon= 1 RMS=1.52D-04 Max=4.08D-03 LinEq1: Iter= 4 NonCon= 1 RMS=4.12D-05 Max=1.44D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.31D-05 Max=3.45D-04 LinEq1: Iter= 6 NonCon= 1 RMS=4.80D-06 Max=2.18D-04 LinEq1: Iter= 7 NonCon= 1 RMS=1.34D-06 Max=4.72D-05 LinEq1: Iter= 8 NonCon= 1 RMS=4.80D-07 Max=1.50D-05 LinEq1: Iter= 9 NonCon= 1 RMS=9.03D-08 Max=2.44D-06 LinEq1: Iter= 10 NonCon= 1 RMS=2.83D-08 Max=9.40D-07 LinEq1: Iter= 11 NonCon= 1 RMS=8.37D-09 Max=2.20D-07 LinEq1: Iter= 12 NonCon= 1 RMS=2.18D-09 Max=4.42D-08 LinEq1: Iter= 13 NonCon= 1 RMS=4.84D-10 Max=5.76D-09 LinEq1: Iter= 14 NonCon= 1 RMS=1.47D-10 Max=2.36D-09 LinEq1: Iter= 15 NonCon= 0 RMS=3.35D-11 Max=7.83D-10 Linear equations converged to 1.000D-10 1.000D-09 after 15 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 -0.001988158 -0.000021050 -0.000510544 2 6 0.002604558 -0.000020404 0.002569776 3 6 -0.002319007 0.000031555 0.000931094 4 6 0.002034644 -0.000040660 -0.001210931 5 6 -0.001915900 0.000040002 0.001591644 6 6 -0.001022031 -0.000009892 -0.003522725 7 6 -0.000490009 0.000035312 0.002003794 8 7 0.001490245 0.000002049 -0.002098937 9 7 0.002551610 -0.000009664 -0.000305515 10 6 0.001179815 -0.000037157 -0.000851888 11 6 -0.001336285 0.000036385 0.001019056 12 6 0.001317544 0.000034044 -0.000620951 13 6 -0.001539183 -0.000033259 0.000677693 14 1 0.001792132 0.000023361 0.000957916 15 1 -0.000381762 0.000010212 0.000005736 16 1 0.000929495 -0.000012613 -0.000433205 17 1 -0.000644511 0.000012810 0.000382739 18 1 0.000825907 -0.000013749 -0.000604715 19 1 -0.000185823 -0.000008826 0.000329751 20 1 0.000022047 -0.000021234 -0.002035967 21 1 -0.000354842 0.000012303 -0.000402673 22 1 -0.000395902 -0.000099390 0.000343933 23 1 -0.000389318 0.000116650 0.000357571 24 1 -0.001100424 -0.000015521 0.000171385 25 1 0.000106077 0.000226254 -0.000267410 26 1 0.000123758 -0.000238343 -0.000266086 27 1 0.000181297 -0.000012246 0.000505650 28 1 -0.000492451 0.000100435 0.000180481 29 1 -0.000501689 -0.000115973 0.000168167 30 1 -0.000680108 0.000017528 0.000881662 31 1 0.000284796 -0.000227016 0.000034844 32 1 0.000293478 0.000238094 0.000018655 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522725 RMS 0.000981569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002919512 RMS 0.000886264 Search for a local minimum. Step number 2 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.14D-03 DEPred=-8.48D-03 R= 9.60D-01 SS= 1.41D+00 RLast= 2.24D-01 DXNew= 5.0454D-01 6.7234D-01 Trust test= 9.60D-01 RLast= 2.24D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00624 0.00624 0.00681 0.00681 0.01052 Eigenvalues --- 0.01052 0.02143 0.02143 0.02181 0.02182 Eigenvalues --- 0.02183 0.02184 0.02220 0.02220 0.02221 Eigenvalues --- 0.02222 0.02224 0.02237 0.02238 0.02254 Eigenvalues --- 0.02254 0.07246 0.07248 0.07319 0.07329 Eigenvalues --- 0.07465 0.07465 0.07520 0.07520 0.15780 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16485 0.20555 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22235 Eigenvalues --- 0.24931 0.25000 0.25000 0.25014 0.33287 Eigenvalues --- 0.33349 0.33466 0.33550 0.33621 0.33660 Eigenvalues --- 0.33660 0.33660 0.33693 0.33693 0.33698 Eigenvalues --- 0.33701 0.33726 0.33726 0.33726 0.33741 Eigenvalues --- 0.33760 0.33807 0.34146 0.34490 0.34554 Eigenvalues --- 0.34985 0.36969 0.46207 0.46307 0.47286 Eigenvalues --- 0.47313 0.47345 0.47509 0.53456 0.55450 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.31908273D-04 EMin= 6.24274014D-03 Quartic linear search produced a step of -0.01027. Iteration 1 RMS(Cart)= 0.05707956 RMS(Int)= 0.00042823 Iteration 2 RMS(Cart)= 0.00180179 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61898 0.00151 0.00008 0.00287 0.00295 2.62193 R2 2.50699 0.00177 0.00060 0.00111 0.00171 2.50870 R3 2.04754 0.00115 0.00039 0.00200 0.00239 2.04994 R4 2.63144 -0.00169 0.00007 -0.00385 -0.00379 2.62765 R5 2.04146 0.00034 0.00037 -0.00035 0.00002 2.04148 R6 2.62639 -0.00152 0.00001 -0.00320 -0.00320 2.62319 R7 2.05328 0.00102 0.00028 0.00198 0.00226 2.05554 R8 2.62637 -0.00152 0.00000 -0.00318 -0.00318 2.62319 R9 2.04690 0.00075 0.00030 0.00109 0.00140 2.04830 R10 2.63146 -0.00170 0.00007 -0.00387 -0.00380 2.62766 R11 2.05328 0.00102 0.00028 0.00197 0.00226 2.05554 R12 2.61894 0.00152 0.00008 0.00290 0.00298 2.62192 R13 2.04147 0.00034 0.00037 -0.00036 0.00001 2.04149 R14 2.50703 0.00175 0.00060 0.00108 0.00168 2.50871 R15 2.04755 0.00115 0.00039 0.00200 0.00239 2.04994 R16 2.76970 0.00055 0.00029 0.00052 0.00081 2.77052 R17 2.75141 0.00230 0.00040 0.00505 0.00544 2.75685 R18 2.76969 0.00055 0.00029 0.00053 0.00082 2.77051 R19 2.75141 0.00229 0.00040 0.00504 0.00544 2.75684 R20 2.04530 0.00050 0.00034 0.00023 0.00057 2.04587 R21 2.05606 -0.00038 0.00022 -0.00192 -0.00170 2.05436 R22 2.05611 -0.00039 0.00022 -0.00196 -0.00174 2.05438 R23 2.04463 0.00057 0.00035 0.00042 0.00077 2.04540 R24 2.05850 -0.00035 0.00021 -0.00180 -0.00159 2.05692 R25 2.05855 -0.00036 0.00021 -0.00183 -0.00162 2.05693 R26 2.04529 0.00050 0.00034 0.00023 0.00058 2.04587 R27 2.05606 -0.00038 0.00022 -0.00192 -0.00170 2.05436 R28 2.05612 -0.00039 0.00022 -0.00196 -0.00174 2.05438 R29 2.04462 0.00057 0.00035 0.00042 0.00077 2.04539 R30 2.05850 -0.00035 0.00021 -0.00180 -0.00159 2.05692 R31 2.05855 -0.00036 0.00021 -0.00183 -0.00162 2.05693 A1 2.19629 0.00240 -0.00031 0.01194 0.01162 2.20792 A2 2.08947 -0.00291 0.00006 -0.01617 -0.01611 2.07336 A3 1.99742 0.00051 0.00025 0.00424 0.00449 2.00191 A4 2.10527 -0.00203 0.00001 -0.00915 -0.00913 2.09614 A5 2.10198 0.00083 0.00009 0.00312 0.00321 2.10519 A6 2.07594 0.00119 -0.00010 0.00602 0.00592 2.08186 A7 2.17654 0.00197 -0.00047 0.01060 0.01013 2.18667 A8 2.05533 -0.00091 0.00021 -0.00471 -0.00451 2.05082 A9 2.05131 -0.00106 0.00026 -0.00588 -0.00562 2.04569 A10 2.13353 -0.00188 -0.00010 -0.00805 -0.00815 2.12537 A11 2.07481 0.00094 0.00005 0.00403 0.00409 2.07890 A12 2.07485 0.00094 0.00005 0.00401 0.00406 2.07891 A13 2.17654 0.00197 -0.00047 0.01060 0.01013 2.18666 A14 2.05133 -0.00107 0.00026 -0.00589 -0.00563 2.04570 A15 2.05532 -0.00091 0.00021 -0.00470 -0.00450 2.05082 A16 2.10540 -0.00205 0.00002 -0.00924 -0.00923 2.09617 A17 2.07587 0.00120 -0.00010 0.00607 0.00597 2.08184 A18 2.10192 0.00084 0.00009 0.00317 0.00325 2.10518 A19 2.19629 0.00240 -0.00031 0.01193 0.01162 2.20790 A20 2.08954 -0.00292 0.00006 -0.01621 -0.01615 2.07338 A21 1.99736 0.00052 0.00025 0.00428 0.00454 2.00190 A22 2.08098 0.00015 0.00002 0.00049 0.00051 2.08149 A23 2.10491 -0.00084 0.00039 -0.00477 -0.00438 2.10053 A24 2.09730 0.00070 -0.00042 0.00428 0.00386 2.10116 A25 2.08096 0.00015 0.00003 0.00050 0.00052 2.08148 A26 2.10493 -0.00085 0.00039 -0.00478 -0.00439 2.10054 A27 2.09730 0.00070 -0.00042 0.00428 0.00387 2.10116 A28 1.90140 0.00036 0.00026 0.00103 0.00130 1.90270 A29 1.92854 -0.00037 0.00007 -0.00247 -0.00240 1.92614 A30 1.92853 -0.00038 0.00007 -0.00247 -0.00240 1.92613 A31 1.89834 -0.00004 -0.00011 -0.00004 -0.00015 1.89819 A32 1.89808 -0.00002 -0.00012 0.00017 0.00006 1.89814 A33 1.90842 0.00045 -0.00018 0.00383 0.00365 1.91207 A34 1.89686 0.00149 0.00030 0.00885 0.00915 1.90602 A35 1.92650 -0.00034 0.00008 -0.00281 -0.00273 1.92378 A36 1.92659 -0.00035 0.00008 -0.00287 -0.00279 1.92381 A37 1.90499 -0.00046 -0.00016 -0.00155 -0.00171 1.90328 A38 1.90468 -0.00044 -0.00017 -0.00132 -0.00149 1.90320 A39 1.90396 0.00010 -0.00015 -0.00028 -0.00044 1.90352 A40 1.90140 0.00036 0.00026 0.00104 0.00130 1.90270 A41 1.92855 -0.00037 0.00007 -0.00247 -0.00240 1.92615 A42 1.92854 -0.00038 0.00007 -0.00247 -0.00241 1.92613 A43 1.89833 -0.00004 -0.00011 -0.00004 -0.00015 1.89818 A44 1.89808 -0.00002 -0.00012 0.00017 0.00006 1.89813 A45 1.90842 0.00045 -0.00018 0.00383 0.00365 1.91207 A46 1.89686 0.00149 0.00030 0.00885 0.00915 1.90602 A47 1.92651 -0.00034 0.00008 -0.00282 -0.00274 1.92378 A48 1.92661 -0.00035 0.00008 -0.00287 -0.00280 1.92381 A49 1.90497 -0.00046 -0.00016 -0.00154 -0.00169 1.90328 A50 1.90466 -0.00044 -0.00017 -0.00131 -0.00147 1.90319 A51 1.90396 0.00010 -0.00015 -0.00028 -0.00045 1.90352 D1 3.14149 0.00000 0.00000 0.00017 0.00016 -3.14154 D2 0.00013 0.00000 0.00000 -0.00004 -0.00005 0.00008 D3 0.00019 0.00000 0.00000 -0.00021 -0.00020 -0.00001 D4 -3.14117 -0.00001 0.00001 -0.00042 -0.00041 -3.14158 D5 3.14113 0.00001 0.00000 0.00031 0.00031 3.14144 D6 -0.00040 0.00001 0.00000 0.00035 0.00035 -0.00005 D7 -0.00075 0.00001 -0.00001 0.00067 0.00066 -0.00009 D8 3.14091 0.00002 -0.00001 0.00071 0.00070 -3.14157 D9 3.14140 0.00000 0.00000 0.00019 0.00018 3.14158 D10 0.00019 0.00000 0.00000 -0.00022 -0.00021 -0.00002 D11 -0.00043 0.00001 -0.00001 0.00039 0.00039 -0.00004 D12 3.14155 0.00000 0.00000 -0.00001 -0.00001 3.14154 D13 3.14125 0.00001 0.00000 0.00027 0.00027 3.14151 D14 0.00025 0.00000 0.00000 -0.00021 -0.00021 0.00004 D15 -0.00073 0.00001 -0.00001 0.00067 0.00066 -0.00007 D16 3.14146 0.00000 0.00000 0.00019 0.00019 -3.14154 D17 3.14153 0.00000 0.00000 0.00021 0.00020 -3.14146 D18 0.00024 0.00000 0.00000 -0.00018 -0.00018 0.00006 D19 -0.00066 0.00001 -0.00001 0.00069 0.00068 0.00002 D20 3.14124 0.00001 0.00000 0.00030 0.00030 3.14153 D21 3.14111 0.00001 0.00000 0.00027 0.00027 3.14138 D22 -0.00031 0.00000 0.00000 0.00024 0.00023 -0.00007 D23 -0.00079 0.00001 -0.00001 0.00066 0.00065 -0.00014 D24 3.14098 0.00001 -0.00001 0.00063 0.00062 -3.14159 D25 3.14155 0.00000 0.00000 0.00018 0.00017 -3.14146 D26 0.00027 0.00000 0.00000 -0.00020 -0.00020 0.00008 D27 -0.00022 0.00000 0.00000 0.00021 0.00021 -0.00002 D28 -3.14150 0.00000 0.00000 -0.00017 -0.00016 3.14152 D29 3.14114 0.00001 0.00000 0.00030 0.00030 3.14144 D30 -0.00038 0.00001 0.00000 0.00034 0.00034 -0.00004 D31 -0.00075 0.00001 -0.00001 0.00065 0.00065 -0.00010 D32 3.14091 0.00001 -0.00001 0.00070 0.00069 -3.14158 D33 3.14127 0.00001 0.00000 -0.00007 -0.00007 3.14120 D34 -1.05740 -0.00004 0.00007 -0.00097 -0.00090 -1.05830 D35 1.05707 0.00003 -0.00007 0.00057 0.00051 1.05758 D36 -0.00039 0.00000 0.00000 -0.00011 -0.00011 -0.00050 D37 2.08413 -0.00004 0.00007 -0.00101 -0.00094 2.08319 D38 -2.08459 0.00003 -0.00007 0.00053 0.00047 -2.08412 D39 3.14129 0.00001 0.00000 0.00019 0.00019 3.14148 D40 -1.05327 0.00016 0.00004 0.00210 0.00213 -1.05114 D41 1.05299 -0.00016 -0.00004 -0.00196 -0.00199 1.05100 D42 -0.00023 0.00001 0.00000 0.00023 0.00023 0.00000 D43 2.08839 0.00016 0.00004 0.00214 0.00218 2.09056 D44 -2.08853 -0.00016 -0.00004 -0.00191 -0.00195 -2.09048 D45 3.14127 0.00000 0.00000 -0.00007 -0.00008 3.14119 D46 -1.05740 -0.00004 0.00007 -0.00098 -0.00091 -1.05831 D47 1.05707 0.00003 -0.00007 0.00057 0.00050 1.05757 D48 -0.00039 0.00000 0.00000 -0.00012 -0.00012 -0.00051 D49 2.08412 -0.00004 0.00007 -0.00102 -0.00095 2.08318 D50 -2.08459 0.00003 -0.00007 0.00052 0.00046 -2.08413 D51 3.14130 0.00001 0.00000 0.00023 0.00022 3.14153 D52 -1.05327 0.00016 0.00004 0.00214 0.00218 -1.05109 D53 1.05301 -0.00016 -0.00004 -0.00193 -0.00196 1.05105 D54 -0.00022 0.00001 0.00000 0.00027 0.00027 0.00005 D55 2.08839 0.00016 0.00004 0.00218 0.00222 2.09061 D56 -2.08851 -0.00016 -0.00004 -0.00189 -0.00192 -2.09043 Item Value Threshold Converged? Maximum Force 0.002920 0.000450 NO RMS Force 0.000886 0.000300 NO Maximum Displacement 0.156798 0.001800 NO RMS Displacement 0.058375 0.001200 NO Predicted change in Energy=-2.169922D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065815 -0.000856 0.063978 2 6 0 -0.156431 0.000194 1.448483 3 6 0 0.998445 0.000157 2.222910 4 6 0 1.033384 0.001159 3.610604 5 6 0 2.231489 0.000952 4.311638 6 6 0 2.351561 0.001745 5.696940 7 6 0 3.607508 0.001183 6.286550 8 7 0 -1.079059 -0.000895 -0.793764 9 7 0 3.868901 0.001679 7.588115 10 6 0 -0.799607 -0.001897 -2.232978 11 6 0 -2.455097 0.000181 -0.309202 12 6 0 5.263989 0.000753 8.038842 13 6 0 2.779789 0.002992 8.558736 14 1 0 0.916927 -0.001685 -0.395330 15 1 0 -1.120068 0.001021 1.936808 16 1 0 1.952993 -0.000735 1.701351 17 1 0 0.099976 0.002015 4.161620 18 1 0 3.149320 0.000028 3.727878 19 1 0 1.458426 0.002664 6.304700 20 1 0 4.484490 0.000193 5.648075 21 1 0 -1.737144 -0.002182 -2.774372 22 1 0 -0.236484 0.885930 -2.509540 23 1 0 -0.236692 -0.890239 -2.508339 24 1 0 -3.130459 0.000079 -1.155032 25 1 0 -2.642029 -0.885839 0.294785 26 1 0 -2.641063 0.887157 0.293693 27 1 0 5.284999 0.001742 9.121265 28 1 0 5.776798 -0.888139 7.680050 29 1 0 5.778483 0.888028 7.678441 30 1 0 3.194012 0.003151 9.558714 31 1 0 2.162049 0.889889 8.429940 32 1 0 2.160695 -0.883106 8.430882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387468 0.000000 3 C 2.406998 1.390494 0.000000 4 C 3.713057 2.467879 1.388134 0.000000 5 C 4.829102 3.728246 2.425528 1.388130 0.000000 6 C 6.129761 4.933499 3.728245 2.467872 1.390496 7 C 7.225905 6.129774 4.829118 3.713058 2.407011 8 N 1.327548 2.424648 3.662833 4.884759 6.084806 9 N 8.490856 7.341552 6.084813 4.884747 3.662843 10 C 2.411319 3.737224 4.804991 6.124322 7.212459 11 C 2.418250 2.893670 4.282353 5.247322 6.581509 12 C 9.591937 8.533099 7.212484 6.124321 4.805008 13 C 8.958704 7.692664 6.581480 5.247280 4.282344 14 H 1.084780 2.133482 2.619509 4.007627 4.887088 15 H 2.149173 1.080305 2.137744 2.727443 4.107645 16 H 2.599342 2.124527 1.087745 2.119182 2.625102 17 H 4.100995 2.725226 2.136783 1.083914 2.136786 18 H 4.874552 4.015424 2.625108 2.119183 1.087745 19 H 6.424167 5.117676 4.107626 2.727419 2.137738 20 H 7.203292 6.258971 4.887154 4.007671 2.619557 21 H 3.293869 4.509009 5.697041 6.960154 8.121674 22 H 2.727364 4.056709 4.970486 6.312808 7.307705 23 H 2.727089 4.056569 4.970220 6.312618 7.307409 24 H 3.298185 3.952611 5.334636 6.328418 7.657347 25 H 2.733742 2.879978 4.213752 5.028924 6.377514 26 H 2.733722 2.879868 4.213628 5.028762 6.377382 27 H 10.519775 9.406420 8.121690 6.960145 5.697055 28 H 9.639914 8.650131 7.307674 6.312782 4.970503 29 H 9.639812 8.650077 7.307523 6.312670 4.970255 30 H 10.038750 8.775039 7.657319 6.328375 5.334628 31 H 8.703225 7.409969 6.377524 5.028889 4.213720 32 H 8.702919 7.409668 6.377295 5.028701 4.213637 6 7 8 9 10 6 C 0.000000 7 C 1.387459 0.000000 8 N 7.341553 8.490863 0.000000 9 N 2.424637 1.327554 9.733356 0.000000 10 C 8.533082 9.591925 1.466094 10.874229 0.000000 11 C 7.692705 8.958746 1.458864 10.117341 2.538024 12 C 3.737210 2.411318 10.874244 1.466092 11.928013 13 C 2.893658 2.418254 10.117311 1.458859 11.369837 14 H 6.258909 7.203246 2.035365 8.511731 2.514645 15 H 5.117695 6.424191 2.730881 7.538374 4.182084 16 H 4.015419 4.874574 3.926696 6.190695 4.801641 17 H 2.725224 4.100989 5.093717 5.093689 6.457565 18 H 2.124530 2.599373 6.190673 3.926733 7.150233 19 H 1.080307 2.149160 7.538370 2.730851 8.831233 20 H 2.133489 1.084780 8.511778 2.035364 9.488556 21 H 9.406415 10.519773 2.087076 11.781719 1.082627 22 H 8.650207 9.640034 2.107197 10.936121 1.087121 23 H 8.649930 9.639636 2.107197 10.935712 1.087129 24 H 8.775082 10.038792 2.082969 11.199717 2.568042 25 H 7.409927 8.703147 2.100224 9.816953 3.250455 26 H 7.409813 8.703098 2.100252 9.816939 3.250453 27 H 4.508997 3.293871 11.781725 2.087075 12.881820 28 H 4.056706 2.727371 10.935973 2.107201 11.929068 29 H 4.056555 2.727084 10.935919 2.107197 11.928934 30 H 3.952597 3.298188 11.199685 2.082963 12.449619 31 H 2.879931 2.733728 9.817076 2.100221 11.102455 32 H 2.879901 2.733751 9.816740 2.100254 11.102155 11 12 13 14 15 11 C 0.000000 12 C 11.369878 0.000000 13 C 10.297785 2.538019 0.000000 14 H 3.373125 9.488530 9.145795 0.000000 15 H 2.612828 8.831251 7.684973 3.096486 0.000000 16 H 4.844955 7.150278 6.907049 2.338697 3.082069 17 H 5.149432 6.457544 5.149372 4.629602 2.537379 18 H 6.907062 4.801691 4.844971 4.688755 4.629860 19 H 7.685009 4.182053 2.612792 6.721877 5.072189 20 H 9.145875 2.514634 3.373123 7.017853 6.721947 21 H 2.567591 12.881826 12.200083 3.564258 4.751422 22 H 3.247812 11.929254 11.505834 2.566730 4.618853 23 H 3.248134 11.928721 11.505527 2.566159 4.618878 24 H 1.082377 12.449661 11.370502 4.118068 3.687973 25 H 1.088474 11.102323 9.923659 3.731508 2.408137 26 H 1.088481 11.102381 9.923624 3.731499 2.408005 27 H 12.200115 1.082627 2.567590 10.471181 9.625035 28 H 11.505710 1.087121 3.247809 9.466568 9.018990 29 H 11.505762 1.087129 3.248134 9.466367 9.019043 30 H 11.370498 2.568038 1.082376 10.211177 8.758124 31 H 9.923821 3.250469 1.088475 8.957155 7.329607 32 H 9.923448 3.250436 1.088482 8.956890 7.329262 16 17 18 19 20 16 H 0.000000 17 H 3.080033 0.000000 18 H 2.353297 3.080038 0.000000 19 H 4.629841 2.537356 3.082067 0.000000 20 H 4.688828 4.629635 2.338769 3.096487 0.000000 21 H 5.800794 7.175166 8.133682 9.625031 10.471215 22 H 4.828208 6.737869 7.152194 9.019074 9.466721 23 H 4.827777 6.737790 7.151787 9.018888 9.466231 24 H 5.830987 6.221133 7.954774 8.758165 10.211254 25 H 4.886314 4.822788 6.790479 7.329545 8.957122 26 H 4.886226 4.822616 6.790372 7.329415 8.957099 27 H 8.133719 7.175134 5.800841 4.751390 3.564248 28 H 7.152189 6.737806 4.828265 4.618816 2.566732 29 H 7.151914 6.737841 4.827835 4.618867 2.566136 30 H 7.954765 6.221068 5.831008 3.687936 4.118062 31 H 6.790495 4.822761 4.886301 2.408091 3.731496 32 H 6.790310 4.822510 4.886261 2.407992 3.731522 21 22 23 24 25 21 H 0.000000 22 H 1.763763 0.000000 23 H 1.763739 1.776170 0.000000 24 H 2.136257 3.315799 3.316322 0.000000 25 H 3.319547 4.097567 3.693666 1.767875 0.000000 26 H 3.319791 3.693254 4.097746 1.767829 1.772996 27 H 13.813641 12.905200 12.904743 13.282402 11.896735 28 H 12.905006 11.963888 11.830695 12.577234 11.199053 29 H 12.904976 11.831094 11.963070 12.577279 11.338871 30 H 13.282369 12.577375 12.577028 12.441193 10.984992 31 H 11.896894 11.199339 11.338816 10.985176 9.613174 32 H 11.896507 11.338818 11.198842 10.984811 9.447869 26 27 28 29 30 26 H 0.000000 27 H 11.896740 0.000000 28 H 11.338885 1.763761 0.000000 29 H 11.199252 1.763738 1.776168 0.000000 30 H 10.984997 2.136256 3.315804 3.316312 0.000000 31 H 9.448196 3.319571 4.097575 3.693690 1.767875 32 H 9.612728 3.319768 3.693233 4.097740 1.767824 31 32 31 H 0.000000 32 H 1.772996 0.000000 Stoichiometry C11H19N2(1+) Framework group C1[X(C11H19N2)] Deg. of freedom 90 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 -3.612949 -0.497022 0.000058 2 6 0 -2.466747 0.284827 -0.000023 3 6 0 -1.212767 -0.316013 -0.000187 4 6 0 0.000006 0.359336 -0.000293 5 6 0 1.212760 -0.316041 -0.000363 6 6 0 2.466752 0.284780 -0.000315 7 6 0 3.612956 -0.497050 -0.000138 8 7 0 -4.866677 -0.060502 0.000155 9 7 0 4.866678 -0.060496 0.000064 10 6 0 -5.963997 -1.032779 0.000034 11 6 0 -5.148908 1.370801 0.000247 12 6 0 5.964016 -1.032748 0.000427 13 6 0 5.148877 1.370810 0.000064 14 1 0 -3.508904 -1.576800 -0.000023 15 1 0 -2.536092 1.362904 0.000068 16 1 0 -1.176662 -1.403158 -0.000228 17 1 0 0.000014 1.443250 -0.000210 18 1 0 1.176636 -1.403186 -0.000390 19 1 0 2.536097 1.362859 -0.000282 20 1 0 3.508949 -1.576833 -0.000111 21 1 0 -6.906816 -0.500638 0.000540 22 1 0 -5.915667 -1.657533 -0.888323 23 1 0 -5.915192 -1.658283 0.887846 24 1 0 -6.220615 1.522410 0.000208 25 1 0 -4.724037 1.838047 0.886781 26 1 0 -4.724034 1.838197 -0.886215 27 1 0 6.906825 -0.500589 0.000140 28 1 0 5.915503 -1.657516 0.888765 29 1 0 5.915427 -1.658246 -0.887403 30 1 0 6.220578 1.522442 0.000310 31 1 0 4.724161 1.838071 -0.886536 32 1 0 4.723832 1.838179 0.886459 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7809230 0.1630274 0.1569045 Standard basis: 4-31G** (6D, 7F) There are 290 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. 290 basis functions, 471 primitive gaussians, 290 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 707.2682856153 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 290 RedAO= T NBF= 290 NBsUse= 290 1.00D-06 NBFU= 290 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) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 6.71D+02 ExpMxC= 6.71D+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) = -535.772174913 A.U. after 11 cycles Convg = 0.4094D-08 -V/T = 2.0076 ExpMin= 1.61D-01 ExpMax= 6.71D+02 ExpMxC= 6.71D+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: 14 290 NBasis= 290 NAE= 49 NBE= 49 NFC= 13 NFV= 0 NROrb= 277 NOA= 36 NOB= 36 NVA= 241 NVB= 241 Disk-based method using ON**2 memory for 36 occupieds at a time. Estimated scratch disk usage= 1030848860 words. Actual scratch disk usage= 985332060 words. JobTyp=1 Pass 1: I= 14 to 49 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7788335722D-01 E2= -0.2249167987D+00 alpha-beta T2 = 0.4606135318D+00 E2= -0.1399660852D+01 beta-beta T2 = 0.7788335722D-01 E2= -0.2249167987D+00 ANorm= 0.1271369437D+01 E2 = -0.1849494449D+01 EUMP2 = -0.53762166936204D+03 IDoAtm=11111111111111111111111111111111 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=3.93D-03 Max=2.20D-01 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.78D-04 Max=3.03D-02 LinEq1: Iter= 2 NonCon= 1 RMS=4.02D-04 Max=1.85D-02 LinEq1: Iter= 3 NonCon= 1 RMS=1.51D-04 Max=4.06D-03 LinEq1: Iter= 4 NonCon= 1 RMS=4.11D-05 Max=1.44D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.30D-05 Max=3.41D-04 LinEq1: Iter= 6 NonCon= 1 RMS=4.78D-06 Max=2.16D-04 LinEq1: Iter= 7 NonCon= 1 RMS=1.35D-06 Max=4.74D-05 LinEq1: Iter= 8 NonCon= 1 RMS=4.80D-07 Max=1.51D-05 LinEq1: Iter= 9 NonCon= 1 RMS=9.08D-08 Max=2.45D-06 LinEq1: Iter= 10 NonCon= 1 RMS=2.88D-08 Max=9.54D-07 LinEq1: Iter= 11 NonCon= 1 RMS=8.44D-09 Max=2.19D-07 LinEq1: Iter= 12 NonCon= 1 RMS=2.19D-09 Max=4.42D-08 LinEq1: Iter= 13 NonCon= 1 RMS=4.88D-10 Max=6.09D-09 LinEq1: Iter= 14 NonCon= 1 RMS=1.48D-10 Max=2.39D-09 LinEq1: Iter= 15 NonCon= 0 RMS=3.27D-11 Max=6.12D-10 Linear equations converged to 1.000D-10 1.000D-09 after 15 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 -0.000815618 0.000005615 -0.000595346 2 6 -0.000091720 -0.000003972 0.000165497 3 6 -0.000162861 0.000000314 -0.000092958 4 6 -0.000018107 -0.000003006 0.000007594 5 6 0.000005945 -0.000001751 0.000189898 6 6 -0.000197797 -0.000001503 -0.000001482 7 6 0.000133192 -0.000000826 0.001008464 8 7 0.000710693 -0.000002961 -0.000014705 9 7 0.000357549 0.000001533 -0.000620948 10 6 0.000281464 -0.000006951 -0.000045280 11 6 -0.000108989 0.000008294 0.000695721 12 6 0.000177206 0.000006505 -0.000223419 13 6 -0.000663854 -0.000007784 -0.000239954 14 1 0.000516667 -0.000001006 0.000135273 15 1 -0.000377550 0.000002095 0.000121718 16 1 0.000309401 0.000000722 -0.000142705 17 1 -0.000135204 0.000002343 0.000080519 18 1 0.000273862 0.000000288 -0.000201955 19 1 -0.000287712 0.000001078 0.000270911 20 1 0.000129923 0.000000686 -0.000518726 21 1 -0.000341555 0.000000828 -0.000093004 22 1 0.000040108 0.000172516 -0.000042664 23 1 0.000039644 -0.000165706 -0.000036926 24 1 -0.000060659 -0.000004688 -0.000376316 25 1 0.000011948 -0.000214258 0.000047527 26 1 0.000018323 0.000211229 0.000047921 27 1 -0.000083761 -0.000000374 0.000343941 28 1 0.000055874 -0.000172664 -0.000014563 29 1 0.000051452 0.000165492 -0.000017027 30 1 0.000300721 0.000004863 0.000236080 31 1 -0.000035285 0.000214127 -0.000033543 32 1 -0.000033296 -0.000211078 -0.000039543 ------------------------------------------------------------------- Cartesian Forces: Max 0.001008464 RMS 0.000257762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000779653 RMS 0.000244062 Search for a local minimum. Step number 3 out of a maximum of 148 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 DE= -2.50D-04 DEPred=-2.17D-04 R= 1.15D+00 SS= 1.41D+00 RLast= 4.53D-02 DXNew= 8.4853D-01 1.3600D-01 Trust test= 1.15D+00 RLast= 4.53D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00624 0.00624 0.00681 0.00681 0.01050 Eigenvalues --- 0.01050 0.02143 0.02143 0.02181 0.02182 Eigenvalues --- 0.02183 0.02184 0.02220 0.02220 0.02221 Eigenvalues --- 0.02222 0.02224 0.02238 0.02238 0.02254 Eigenvalues --- 0.02254 0.07236 0.07267 0.07346 0.07420 Eigenvalues --- 0.07469 0.07469 0.07471 0.07471 0.13411 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16063 0.17019 0.18109 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22153 0.22777 Eigenvalues --- 0.24923 0.25000 0.25000 0.25241 0.33287 Eigenvalues --- 0.33348 0.33550 0.33566 0.33660 0.33660 Eigenvalues --- 0.33660 0.33686 0.33693 0.33694 0.33700 Eigenvalues --- 0.33719 0.33726 0.33726 0.33726 0.33743 Eigenvalues --- 0.33760 0.33880 0.34396 0.34490 0.34958 Eigenvalues --- 0.34985 0.36046 0.46307 0.46480 0.47219 Eigenvalues --- 0.47310 0.47345 0.47813 0.53456 0.57120 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 --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.87251719D-05. DIIS coeffs: 1.18203 -0.18203 Iteration 1 RMS(Cart)= 0.02154974 RMS(Int)= 0.00005604 Iteration 2 RMS(Cart)= 0.00021827 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62193 0.00030 0.00054 0.00039 0.00093 2.62286 R2 2.50870 -0.00057 0.00031 -0.00180 -0.00149 2.50721 R3 2.04994 0.00041 0.00044 0.00098 0.00142 2.05135 R4 2.62765 0.00014 -0.00069 0.00072 0.00003 2.62768 R5 2.04148 0.00039 0.00000 0.00115 0.00116 2.04264 R6 2.62319 0.00023 -0.00058 0.00090 0.00032 2.62351 R7 2.05554 0.00034 0.00041 0.00079 0.00121 2.05675 R8 2.62319 0.00023 -0.00058 0.00090 0.00032 2.62351 R9 2.04830 0.00016 0.00025 0.00022 0.00048 2.04878 R10 2.62766 0.00014 -0.00069 0.00072 0.00003 2.62768 R11 2.05554 0.00034 0.00041 0.00079 0.00120 2.05675 R12 2.62192 0.00030 0.00054 0.00040 0.00094 2.62286 R13 2.04149 0.00039 0.00000 0.00115 0.00115 2.04263 R14 2.50871 -0.00057 0.00031 -0.00181 -0.00150 2.50721 R15 2.04994 0.00041 0.00043 0.00098 0.00141 2.05135 R16 2.77052 0.00022 0.00015 0.00049 0.00064 2.77115 R17 2.75685 0.00027 0.00099 0.00011 0.00110 2.75795 R18 2.77051 0.00022 0.00015 0.00049 0.00064 2.77115 R19 2.75684 0.00027 0.00099 0.00011 0.00110 2.75795 R20 2.04587 0.00034 0.00010 0.00094 0.00104 2.04691 R21 2.05436 0.00017 -0.00031 0.00065 0.00034 2.05470 R22 2.05438 0.00017 -0.00032 0.00063 0.00031 2.05469 R23 2.04540 0.00033 0.00014 0.00088 0.00102 2.04642 R24 2.05692 0.00020 -0.00029 0.00074 0.00045 2.05737 R25 2.05693 0.00020 -0.00029 0.00073 0.00044 2.05737 R26 2.04587 0.00034 0.00010 0.00094 0.00104 2.04691 R27 2.05436 0.00017 -0.00031 0.00065 0.00034 2.05470 R28 2.05438 0.00017 -0.00032 0.00063 0.00031 2.05469 R29 2.04539 0.00033 0.00014 0.00088 0.00102 2.04642 R30 2.05692 0.00020 -0.00029 0.00074 0.00045 2.05737 R31 2.05693 0.00020 -0.00029 0.00073 0.00043 2.05737 A1 2.20792 0.00002 0.00212 -0.00090 0.00122 2.20913 A2 2.07336 -0.00036 -0.00293 -0.00101 -0.00395 2.06942 A3 2.00191 0.00034 0.00082 0.00191 0.00273 2.00464 A4 2.09614 -0.00078 -0.00166 -0.00324 -0.00490 2.09124 A5 2.10519 0.00032 0.00058 0.00123 0.00182 2.10701 A6 2.08186 0.00045 0.00108 0.00201 0.00308 2.08494 A7 2.18667 0.00065 0.00184 0.00272 0.00456 2.19123 A8 2.05082 -0.00030 -0.00082 -0.00122 -0.00204 2.04878 A9 2.04569 -0.00035 -0.00102 -0.00149 -0.00252 2.04318 A10 2.12537 -0.00062 -0.00148 -0.00242 -0.00391 2.12147 A11 2.07890 0.00031 0.00074 0.00122 0.00196 2.08086 A12 2.07891 0.00031 0.00074 0.00121 0.00195 2.08086 A13 2.18666 0.00065 0.00184 0.00272 0.00457 2.19123 A14 2.04570 -0.00035 -0.00102 -0.00150 -0.00252 2.04318 A15 2.05082 -0.00030 -0.00082 -0.00123 -0.00204 2.04878 A16 2.09617 -0.00078 -0.00168 -0.00325 -0.00493 2.09124 A17 2.08184 0.00045 0.00109 0.00201 0.00310 2.08494 A18 2.10518 0.00033 0.00059 0.00124 0.00183 2.10701 A19 2.20790 0.00002 0.00211 -0.00088 0.00123 2.20913 A20 2.07338 -0.00036 -0.00294 -0.00103 -0.00397 2.06942 A21 2.00190 0.00034 0.00083 0.00191 0.00274 2.00464 A22 2.08149 0.00040 0.00009 0.00185 0.00195 2.08344 A23 2.10053 -0.00052 -0.00080 -0.00225 -0.00305 2.09749 A24 2.10116 0.00012 0.00070 0.00040 0.00110 2.10226 A25 2.08148 0.00041 0.00009 0.00186 0.00195 2.08343 A26 2.10054 -0.00052 -0.00080 -0.00225 -0.00305 2.09749 A27 2.10116 0.00011 0.00070 0.00040 0.00110 2.10226 A28 1.90270 -0.00015 0.00024 -0.00169 -0.00145 1.90124 A29 1.92614 0.00002 -0.00044 0.00049 0.00005 1.92619 A30 1.92613 0.00001 -0.00044 0.00046 0.00002 1.92615 A31 1.89819 0.00003 -0.00003 0.00004 0.00001 1.89820 A32 1.89814 0.00003 0.00001 0.00006 0.00007 1.89820 A33 1.91207 0.00005 0.00066 0.00063 0.00129 1.91336 A34 1.90602 -0.00027 0.00167 -0.00348 -0.00181 1.90420 A35 1.92378 -0.00003 -0.00050 0.00019 -0.00031 1.92347 A36 1.92381 -0.00003 -0.00051 0.00016 -0.00035 1.92346 A37 1.90328 0.00010 -0.00031 0.00073 0.00041 1.90369 A38 1.90320 0.00011 -0.00027 0.00078 0.00051 1.90370 A39 1.90352 0.00012 -0.00008 0.00165 0.00156 1.90509 A40 1.90270 -0.00015 0.00024 -0.00169 -0.00145 1.90125 A41 1.92615 0.00002 -0.00044 0.00048 0.00004 1.92619 A42 1.92613 0.00001 -0.00044 0.00045 0.00002 1.92615 A43 1.89818 0.00003 -0.00003 0.00004 0.00002 1.89820 A44 1.89813 0.00003 0.00001 0.00006 0.00007 1.89820 A45 1.91207 0.00005 0.00066 0.00063 0.00129 1.91336 A46 1.90602 -0.00027 0.00167 -0.00348 -0.00181 1.90420 A47 1.92378 -0.00003 -0.00050 0.00019 -0.00031 1.92347 A48 1.92381 -0.00003 -0.00051 0.00016 -0.00035 1.92346 A49 1.90328 0.00010 -0.00031 0.00072 0.00041 1.90369 A50 1.90319 0.00011 -0.00027 0.00078 0.00051 1.90370 A51 1.90352 0.00012 -0.00008 0.00165 0.00156 1.90508 D1 -3.14154 0.00000 0.00003 -0.00011 -0.00008 3.14156 D2 0.00008 0.00000 -0.00001 -0.00011 -0.00012 -0.00004 D3 -0.00001 0.00000 -0.00004 0.00005 0.00001 0.00000 D4 -3.14158 0.00000 -0.00007 0.00005 -0.00003 3.14158 D5 3.14144 0.00000 0.00006 0.00008 0.00013 3.14157 D6 -0.00005 0.00000 0.00006 0.00006 0.00013 0.00008 D7 -0.00009 0.00000 0.00012 -0.00008 0.00004 -0.00005 D8 -3.14157 0.00000 0.00013 -0.00010 0.00003 -3.14154 D9 3.14158 0.00000 0.00003 -0.00003 0.00001 3.14159 D10 -0.00002 0.00000 -0.00004 0.00005 0.00001 -0.00001 D11 -0.00004 0.00000 0.00007 -0.00002 0.00005 0.00001 D12 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D13 3.14151 0.00000 0.00005 0.00006 0.00010 -3.14157 D14 0.00004 0.00000 -0.00004 -0.00002 -0.00006 -0.00002 D15 -0.00007 0.00000 0.00012 -0.00002 0.00011 0.00003 D16 -3.14154 0.00000 0.00003 -0.00010 -0.00006 3.14158 D17 -3.14146 0.00000 0.00004 -0.00017 -0.00013 -3.14158 D18 0.00006 0.00000 -0.00003 0.00000 -0.00004 0.00003 D19 0.00002 0.00000 0.00012 -0.00009 0.00004 0.00006 D20 3.14153 0.00000 0.00005 0.00008 0.00013 -3.14152 D21 3.14138 0.00000 0.00005 0.00019 0.00024 -3.14157 D22 -0.00007 0.00000 0.00004 0.00005 0.00009 0.00002 D23 -0.00014 0.00000 0.00012 0.00002 0.00014 0.00000 D24 -3.14159 0.00000 0.00011 -0.00012 0.00000 -3.14159 D25 -3.14146 0.00000 0.00003 -0.00018 -0.00015 3.14157 D26 0.00008 0.00000 -0.00004 -0.00003 -0.00006 0.00001 D27 -0.00002 0.00000 0.00004 -0.00004 0.00000 -0.00002 D28 3.14152 0.00000 -0.00003 0.00011 0.00009 -3.14158 D29 3.14144 0.00000 0.00005 0.00006 0.00011 3.14155 D30 -0.00004 0.00000 0.00006 0.00005 0.00011 0.00007 D31 -0.00010 0.00000 0.00012 -0.00009 0.00003 -0.00007 D32 -3.14158 0.00000 0.00013 -0.00010 0.00003 -3.14156 D33 3.14120 0.00000 -0.00001 -0.00018 -0.00019 3.14101 D34 -1.05830 -0.00005 -0.00016 -0.00088 -0.00104 -1.05934 D35 1.05758 0.00004 0.00009 0.00053 0.00062 1.05820 D36 -0.00050 0.00000 -0.00002 -0.00016 -0.00018 -0.00068 D37 2.08319 -0.00005 -0.00017 -0.00086 -0.00103 2.08216 D38 -2.08412 0.00004 0.00008 0.00054 0.00063 -2.08349 D39 3.14148 0.00000 0.00003 0.00005 0.00008 3.14156 D40 -1.05114 -0.00006 0.00039 -0.00112 -0.00073 -1.05186 D41 1.05100 0.00006 -0.00036 0.00116 0.00080 1.05180 D42 0.00000 0.00000 0.00004 0.00003 0.00007 0.00007 D43 2.09056 -0.00006 0.00040 -0.00113 -0.00074 2.08983 D44 -2.09048 0.00006 -0.00035 0.00114 0.00079 -2.08969 D45 3.14119 0.00000 -0.00001 -0.00018 -0.00019 3.14100 D46 -1.05831 -0.00005 -0.00016 -0.00088 -0.00105 -1.05935 D47 1.05757 0.00004 0.00009 0.00052 0.00061 1.05819 D48 -0.00051 0.00000 -0.00002 -0.00017 -0.00019 -0.00070 D49 2.08318 -0.00005 -0.00017 -0.00087 -0.00104 2.08213 D50 -2.08413 0.00004 0.00008 0.00053 0.00062 -2.08352 D51 3.14153 0.00000 0.00004 0.00005 0.00009 -3.14157 D52 -1.05109 -0.00006 0.00040 -0.00112 -0.00072 -1.05181 D53 1.05105 0.00006 -0.00036 0.00116 0.00080 1.05185 D54 0.00005 0.00000 0.00005 0.00004 0.00009 0.00013 D55 2.09061 -0.00006 0.00040 -0.00113 -0.00072 2.08989 D56 -2.09043 0.00006 -0.00035 0.00115 0.00080 -2.08963 Item Value Threshold Converged? Maximum Force 0.000780 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.053201 0.001800 NO RMS Displacement 0.021663 0.001200 NO Predicted change in Energy=-2.249454D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069212 -0.000812 0.072811 2 6 0 -0.175686 0.000161 1.456679 3 6 0 0.974120 -0.000061 2.238638 4 6 0 1.006332 0.000832 3.626565 5 6 0 2.205942 0.000554 4.325359 6 6 0 2.335029 0.001376 5.709864 7 6 0 3.598094 0.001006 6.285272 8 7 0 -1.070931 -0.000773 -0.797160 9 7 0 3.875793 0.001706 7.582644 10 6 0 -0.776026 -0.001872 -2.233631 11 6 0 -2.452108 0.000477 -0.325643 12 6 0 5.275955 0.001112 8.018488 13 6 0 2.795638 0.002918 8.564092 14 1 0 0.921159 -0.001736 -0.371638 15 1 0 -1.144521 0.001104 1.935989 16 1 0 1.931560 -0.001024 1.721063 17 1 0 0.072701 0.001813 4.177702 18 1 0 3.121694 -0.000371 3.737163 19 1 0 1.447274 0.002301 6.326523 20 1 0 4.465731 0.000085 5.632910 21 1 0 -1.708991 -0.002264 -2.783952 22 1 0 -0.210682 0.886526 -2.504472 23 1 0 -0.210755 -0.890731 -2.503082 24 1 0 -3.118103 0.000334 -1.179550 25 1 0 -2.644864 -0.886163 0.276029 26 1 0 -2.643664 0.888201 0.274811 27 1 0 5.307013 0.002433 9.101221 28 1 0 5.784915 -0.888372 7.655171 29 1 0 5.786307 0.888884 7.652962 30 1 0 3.221482 0.003368 9.559765 31 1 0 2.177001 0.890336 8.441333 32 1 0 2.176088 -0.884027 8.442515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387958 0.000000 3 C 2.404028 1.390509 0.000000 4 C 3.712946 2.470946 1.388301 0.000000 5 C 4.822914 3.728469 2.423178 1.388301 0.000000 6 C 6.128355 4.938955 3.728469 2.470945 1.390509 7 C 7.214139 6.128355 4.822912 3.712944 2.404026 8 N 1.326759 2.425130 3.660370 4.887164 6.080963 9 N 8.482963 7.344517 6.080963 4.887164 3.660370 10 C 2.412315 3.738823 4.802521 6.125251 7.205033 11 C 2.415979 2.891153 4.279553 5.251738 6.582496 12 C 9.576252 8.530987 7.205029 6.125248 4.802518 13 C 8.961542 7.703512 6.582500 5.251742 4.279556 14 H 1.085529 2.132092 2.610814 3.999111 4.869544 15 H 2.151215 1.080916 2.140148 2.735729 4.115178 16 H 2.592262 2.123767 1.088383 2.118252 2.618712 17 H 4.107344 2.732337 2.138346 1.084167 2.138345 18 H 4.858946 4.009155 2.618712 2.118252 1.088383 19 H 6.434955 5.133165 4.115177 2.735727 2.140148 20 H 7.174985 6.243689 4.869541 3.999108 2.610811 21 H 3.293930 4.509322 5.694340 6.961876 8.115973 22 H 2.729428 4.059259 4.968591 6.313097 7.298741 23 H 2.728959 4.058895 4.968012 6.312588 7.298112 24 H 3.296080 3.950635 5.332007 6.333223 7.658295 25 H 2.731139 2.876863 4.211182 5.034290 6.380726 26 H 2.731108 2.876863 4.211175 5.034298 6.380717 27 H 10.507902 9.407392 8.115973 6.961876 5.694339 28 H 9.620330 8.645205 7.298745 6.313098 4.968589 29 H 9.619634 8.644601 7.298100 6.312580 4.968006 30 H 10.041463 8.786397 7.658299 6.333227 5.332010 31 H 8.710441 7.423809 6.380686 5.034250 4.211151 32 H 8.710533 7.423916 6.380768 5.034350 4.211216 6 7 8 9 10 6 C 0.000000 7 C 1.387958 0.000000 8 N 7.344517 8.482962 0.000000 9 N 2.425131 1.326760 9.730940 0.000000 10 C 8.530989 9.576254 1.466430 10.862720 0.000000 11 C 7.703507 8.961536 1.459445 10.128343 2.539621 12 C 3.738823 2.412313 10.862717 1.466430 11.905143 13 C 2.891156 2.415980 10.128347 1.459444 11.373110 14 H 6.243693 7.174987 2.037030 8.485309 2.519416 15 H 5.133166 6.434956 2.734141 7.555677 4.185873 16 H 4.009155 4.858945 3.918724 6.175612 4.792768 17 H 2.732333 4.107341 5.104621 5.104619 6.467267 18 H 2.123768 2.592261 6.175613 3.918723 7.130400 19 H 1.080915 2.151216 7.555675 2.734144 8.844168 20 H 2.132092 1.085528 8.485306 2.037031 9.452962 21 H 9.407392 10.507901 2.086736 11.775234 1.083179 22 H 8.645198 9.620318 2.107663 10.919345 1.087300 23 H 8.644614 9.619652 2.107628 10.918709 1.087293 24 H 8.786391 10.041458 2.082579 11.211183 2.568348 25 H 7.423854 8.710487 2.100694 9.833305 3.251602 26 H 7.423856 8.710471 2.100687 9.833292 3.251551 27 H 4.509323 3.293930 11.775234 2.086736 12.863991 28 H 4.059259 2.729433 10.919357 2.107664 11.900430 29 H 4.058895 2.728952 10.918689 2.107628 11.899680 30 H 3.950639 3.296081 11.211188 2.082579 12.452481 31 H 2.876830 2.731120 9.833254 2.100691 11.111762 32 H 2.876905 2.731132 9.833354 2.100690 11.111852 11 12 13 14 15 11 C 0.000000 12 C 11.373103 0.000000 13 C 10.323092 2.539619 0.000000 14 H 3.373581 9.452961 9.130223 0.000000 15 H 2.612425 8.844167 7.710810 3.097126 0.000000 16 H 4.837928 7.130396 6.897369 2.323856 3.083581 17 H 5.162826 6.467263 5.162829 4.627784 2.550863 18 H 6.897366 4.792764 4.837930 4.660966 4.630855 19 H 7.710803 4.185875 2.612432 6.718792 5.098449 20 H 9.130216 2.519414 3.373581 6.972703 6.718790 21 H 2.568173 12.863988 12.209415 3.568887 4.753576 22 H 3.249057 11.900413 11.503558 2.572753 4.623173 23 H 3.249485 11.899698 11.503015 2.571886 4.623056 24 H 1.082916 12.452474 11.397846 4.119267 3.688037 25 H 1.088712 11.111809 9.953969 3.730711 2.407019 26 H 1.088712 11.111788 9.953990 3.730664 2.407049 27 H 12.209411 1.083180 2.568173 10.438908 9.641724 28 H 11.503564 1.087300 3.249048 9.427190 9.028692 29 H 11.502994 1.087293 3.249492 9.426403 9.028195 30 H 11.397847 2.568347 1.082917 10.194326 8.785439 31 H 9.953912 3.251621 1.088712 8.946585 7.358175 32 H 9.954051 3.251530 1.088712 8.946652 7.358313 16 17 18 19 20 16 H 0.000000 17 H 3.080656 0.000000 18 H 2.341171 3.080655 0.000000 19 H 4.630854 2.550859 3.083581 0.000000 20 H 4.660962 4.627780 2.323852 3.097126 0.000000 21 H 5.792130 7.186033 8.115446 9.641721 10.438906 22 H 4.819968 6.746442 7.130872 9.028685 9.427174 23 H 4.819180 6.746100 7.130121 9.028206 9.426423 24 H 5.823457 6.235494 7.944126 8.785431 10.194319 25 H 4.880087 4.837015 6.783603 7.358222 8.946628 26 H 4.880066 4.837033 6.783569 7.358248 8.946590 27 H 8.115444 7.186033 5.792128 4.753582 3.568886 28 H 7.130874 6.746452 4.819966 4.623174 2.572769 29 H 7.130108 6.746082 4.819172 4.623060 2.571866 30 H 7.944129 6.235498 5.823458 3.688045 4.119267 31 H 6.783568 4.836952 4.880063 2.406975 3.730694 32 H 6.783613 4.837104 4.880098 2.407108 3.730684 21 22 23 24 25 21 H 0.000000 22 H 1.764366 0.000000 23 H 1.764362 1.777258 0.000000 24 H 2.135347 3.315698 3.316384 0.000000 25 H 3.319732 4.098641 3.694370 1.768769 0.000000 26 H 3.320026 3.693754 4.098821 1.768775 1.774365 27 H 13.801510 12.880944 12.880348 13.291984 11.912429 28 H 12.880959 11.929619 11.795685 12.574014 11.203254 29 H 12.880327 11.795650 11.927994 12.573437 11.342600 30 H 13.291989 12.574003 12.573463 12.470896 11.017851 31 H 11.912376 11.203201 11.342566 11.017787 9.647721 32 H 11.912385 11.343195 11.202820 11.017926 9.483305 26 27 28 29 30 26 H 0.000000 27 H 11.912320 0.000000 28 H 11.343142 1.764365 0.000000 29 H 11.202747 1.764362 1.777258 0.000000 30 H 11.017861 2.135347 3.315701 3.316379 0.000000 31 H 9.483191 3.319759 4.098646 3.694404 1.768769 32 H 9.647911 3.320000 3.693720 4.098816 1.768776 31 32 31 H 0.000000 32 H 1.774364 0.000000 Stoichiometry C11H19N2(1+) Framework group C1[X(C11H19N2)] Deg. of freedom 90 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 -3.607070 -0.492715 0.000014 2 6 0 -2.469478 0.302464 0.000008 3 6 0 -1.211589 -0.290183 0.000030 4 6 0 0.000000 0.387630 0.000021 5 6 0 1.211589 -0.290183 0.000015 6 6 0 2.469477 0.302467 0.000015 7 6 0 3.607069 -0.492714 -0.000020 8 7 0 -4.865470 -0.072335 0.000026 9 7 0 4.865470 -0.072334 -0.000046 10 6 0 -5.952573 -1.056523 0.000008 11 6 0 -5.161544 1.356763 -0.000064 12 6 0 5.952570 -1.056525 -0.000032 13 6 0 5.161548 1.356761 0.000047 14 1 0 -3.486353 -1.571511 0.000038 15 1 0 -2.549226 1.380434 -0.000026 16 1 0 -1.170585 -1.377794 0.000066 17 1 0 0.000001 1.471798 -0.000026 18 1 0 1.170586 -1.377793 -0.000008 19 1 0 2.549223 1.380437 0.000038 20 1 0 3.486350 -1.571508 -0.000059 21 1 0 -6.900756 -0.532855 0.000616 22 1 0 -5.898196 -1.680285 -0.888915 23 1 0 -5.897476 -1.681048 0.888342 24 1 0 -6.235445 1.496201 -0.000067 25 1 0 -4.741620 1.827850 0.887085 26 1 0 -4.741621 1.827728 -0.887279 27 1 0 6.900755 -0.532862 -0.000667 28 1 0 5.898209 -1.680274 0.888901 29 1 0 5.897454 -1.681064 -0.888356 30 1 0 6.235451 1.496196 -0.000017 31 1 0 4.741569 1.827861 -0.887069 32 1 0 4.741684 1.827718 0.887295 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7691804 0.1631010 0.1569533 Standard basis: 4-31G** (6D, 7F) There are 290 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. 290 basis functions, 471 primitive gaussians, 290 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 707.2748939696 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 290 RedAO= T NBF= 290 NBsUse= 290 1.00D-06 NBFU= 290 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) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 6.71D+02 ExpMxC= 6.71D+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) = -535.772166747 A.U. after 10 cycles Convg = 0.9029D-08 -V/T = 2.0076 ExpMin= 1.61D-01 ExpMax= 6.71D+02 ExpMxC= 6.71D+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: 14 290 NBasis= 290 NAE= 49 NBE= 49 NFC= 13 NFV= 0 NROrb= 277 NOA= 36 NOB= 36 NVA= 241 NVB= 241 Disk-based method using ON**2 memory for 36 occupieds at a time. Estimated scratch disk usage= 1030848860 words. Actual scratch disk usage= 985332060 words. JobTyp=1 Pass 1: I= 14 to 49 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7788449297D-01 E2= -0.2249122753D+00 alpha-beta T2 = 0.4606645025D+00 E2= -0.1399699642D+01 beta-beta T2 = 0.7788449297D-01 E2= -0.2249122753D+00 ANorm= 0.1271390376D+01 E2 = -0.1849524192D+01 EUMP2 = -0.53762169093887D+03 IDoAtm=11111111111111111111111111111111 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=3.92D-03 Max=2.19D-01 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.77D-04 Max=3.02D-02 LinEq1: Iter= 2 NonCon= 1 RMS=4.01D-04 Max=1.84D-02 LinEq1: Iter= 3 NonCon= 1 RMS=1.51D-04 Max=4.05D-03 LinEq1: Iter= 4 NonCon= 1 RMS=4.10D-05 Max=1.43D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.30D-05 Max=3.41D-04 LinEq1: Iter= 6 NonCon= 1 RMS=4.76D-06 Max=2.15D-04 LinEq1: Iter= 7 NonCon= 1 RMS=1.34D-06 Max=4.71D-05 LinEq1: Iter= 8 NonCon= 1 RMS=4.79D-07 Max=1.51D-05 LinEq1: Iter= 9 NonCon= 1 RMS=9.07D-08 Max=2.45D-06 LinEq1: Iter= 10 NonCon= 1 RMS=2.88D-08 Max=9.54D-07 LinEq1: Iter= 11 NonCon= 1 RMS=8.44D-09 Max=2.19D-07 LinEq1: Iter= 12 NonCon= 1 RMS=2.19D-09 Max=4.45D-08 LinEq1: Iter= 13 NonCon= 1 RMS=4.89D-10 Max=6.18D-09 LinEq1: Iter= 14 NonCon= 1 RMS=1.48D-10 Max=2.40D-09 LinEq1: Iter= 15 NonCon= 0 RMS=3.28D-11 Max=6.05D-10 Linear equations converged to 1.000D-10 1.000D-09 after 15 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 0.000278276 -0.000003557 -0.000061843 2 6 -0.000281753 0.000002201 0.000035567 3 6 0.000175390 -0.000000548 -0.000012260 4 6 -0.000161993 0.000002582 0.000095586 5 6 0.000094762 0.000000836 -0.000147341 6 6 -0.000165788 -0.000000527 0.000228949 7 6 0.000187526 0.000002714 -0.000212593 8 7 0.000114106 -0.000003088 -0.000012650 9 7 0.000066634 0.000003586 -0.000095219 10 6 -0.000185960 0.000004719 0.000044815 11 6 -0.000183981 0.000001962 -0.000085375 12 6 -0.000128320 -0.000004390 0.000141522 13 6 -0.000015130 -0.000002239 0.000202915 14 1 -0.000101855 -0.000000592 -0.000002178 15 1 0.000126962 -0.000000137 -0.000024073 16 1 -0.000055005 0.000000429 0.000028088 17 1 0.000062278 -0.000001955 -0.000036857 18 1 -0.000050942 -0.000001313 0.000034547 19 1 0.000082093 -0.000000721 -0.000099094 20 1 -0.000047007 -0.000000093 0.000090072 21 1 0.000038797 -0.000002389 0.000002838 22 1 0.000029361 0.000004205 0.000000178 23 1 0.000031128 -0.000004058 0.000000456 24 1 0.000000446 0.000000756 0.000034348 25 1 0.000016278 0.000006216 -0.000017210 26 1 0.000013825 -0.000006314 -0.000017451 27 1 0.000016089 0.000002449 -0.000035489 28 1 0.000013887 -0.000004250 -0.000025817 29 1 0.000014585 0.000003967 -0.000027519 30 1 -0.000029930 -0.000000605 -0.000017224 31 1 0.000023116 -0.000006168 -0.000005809 32 1 0.000022124 0.000006320 -0.000003879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281753 RMS 0.000084151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000150338 RMS 0.000049956 Search for a local minimum. Step number 4 out of a maximum of 148 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= -2.16D-05 DEPred=-2.25D-05 R= 9.59D-01 SS= 1.41D+00 RLast= 1.71D-02 DXNew= 8.4853D-01 5.1431D-02 Trust test= 9.59D-01 RLast= 1.71D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00624 0.00624 0.00681 0.00681 0.01049 Eigenvalues --- 0.01049 0.02143 0.02143 0.02181 0.02182 Eigenvalues --- 0.02183 0.02184 0.02220 0.02220 0.02221 Eigenvalues --- 0.02222 0.02224 0.02238 0.02238 0.02254 Eigenvalues --- 0.02254 0.07265 0.07288 0.07348 0.07433 Eigenvalues --- 0.07483 0.07483 0.07485 0.07485 0.13322 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16019 0.16138 0.16994 0.17669 0.22000 Eigenvalues --- 0.22000 0.22000 0.22012 0.22142 0.22692 Eigenvalues --- 0.25000 0.25000 0.25107 0.25596 0.33287 Eigenvalues --- 0.33376 0.33550 0.33585 0.33660 0.33660 Eigenvalues --- 0.33660 0.33685 0.33693 0.33694 0.33701 Eigenvalues --- 0.33716 0.33726 0.33726 0.33726 0.33760 Eigenvalues --- 0.33777 0.33889 0.34380 0.34490 0.34985 Eigenvalues --- 0.35443 0.36255 0.46307 0.46607 0.46977 Eigenvalues --- 0.47310 0.47345 0.47920 0.53456 0.57575 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 --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.94051480D-07. DIIS coeffs: 0.94293 0.06908 -0.01201 Iteration 1 RMS(Cart)= 0.00128794 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62286 0.00012 -0.00002 0.00026 0.00024 2.62310 R2 2.50721 0.00013 0.00011 0.00009 0.00020 2.50741 R3 2.05135 -0.00009 -0.00005 -0.00019 -0.00024 2.05111 R4 2.62768 0.00014 -0.00005 0.00035 0.00030 2.62798 R5 2.04264 -0.00012 -0.00007 -0.00026 -0.00033 2.04231 R6 2.62351 0.00009 -0.00006 0.00024 0.00018 2.62369 R7 2.05675 -0.00006 -0.00004 -0.00012 -0.00016 2.05659 R8 2.62351 0.00009 -0.00006 0.00024 0.00018 2.62369 R9 2.04878 -0.00007 -0.00001 -0.00019 -0.00020 2.04858 R10 2.62768 0.00014 -0.00005 0.00035 0.00030 2.62798 R11 2.05675 -0.00006 -0.00004 -0.00012 -0.00016 2.05658 R12 2.62286 0.00012 -0.00002 0.00026 0.00024 2.62310 R13 2.04263 -0.00012 -0.00007 -0.00026 -0.00033 2.04231 R14 2.50721 0.00013 0.00011 0.00009 0.00020 2.50741 R15 2.05135 -0.00009 -0.00005 -0.00019 -0.00024 2.05111 R16 2.77115 -0.00006 -0.00003 -0.00014 -0.00017 2.77098 R17 2.75795 0.00012 0.00000 0.00031 0.00032 2.75827 R18 2.77115 -0.00006 -0.00003 -0.00014 -0.00017 2.77098 R19 2.75795 0.00012 0.00000 0.00032 0.00032 2.75827 R20 2.04691 -0.00003 -0.00005 -0.00003 -0.00008 2.04683 R21 2.05470 0.00002 -0.00004 0.00010 0.00006 2.05476 R22 2.05469 0.00002 -0.00004 0.00010 0.00006 2.05475 R23 2.04642 -0.00003 -0.00005 -0.00001 -0.00006 2.04635 R24 2.05737 -0.00002 -0.00004 0.00001 -0.00004 2.05733 R25 2.05737 -0.00002 -0.00004 0.00001 -0.00004 2.05733 R26 2.04691 -0.00004 -0.00005 -0.00003 -0.00008 2.04683 R27 2.05470 0.00002 -0.00004 0.00010 0.00006 2.05476 R28 2.05469 0.00002 -0.00004 0.00010 0.00006 2.05475 R29 2.04642 -0.00003 -0.00005 -0.00001 -0.00006 2.04635 R30 2.05737 -0.00002 -0.00004 0.00001 -0.00004 2.05733 R31 2.05737 -0.00002 -0.00004 0.00001 -0.00004 2.05733 A1 2.20913 0.00000 0.00007 -0.00009 -0.00002 2.20911 A2 2.06942 0.00005 0.00003 0.00022 0.00025 2.06967 A3 2.00464 -0.00004 -0.00010 -0.00013 -0.00023 2.00440 A4 2.09124 -0.00002 0.00017 -0.00029 -0.00012 2.09112 A5 2.10701 0.00004 -0.00007 0.00033 0.00026 2.10727 A6 2.08494 -0.00003 -0.00010 -0.00004 -0.00014 2.08480 A7 2.19123 0.00004 -0.00014 0.00034 0.00021 2.19144 A8 2.04878 -0.00002 0.00006 -0.00017 -0.00011 2.04867 A9 2.04318 -0.00002 0.00008 -0.00017 -0.00010 2.04308 A10 2.12147 -0.00007 0.00013 -0.00046 -0.00033 2.12114 A11 2.08086 0.00003 -0.00006 0.00023 0.00016 2.08102 A12 2.08086 0.00003 -0.00006 0.00023 0.00017 2.08102 A13 2.19123 0.00004 -0.00014 0.00035 0.00021 2.19144 A14 2.04318 -0.00002 0.00008 -0.00017 -0.00010 2.04308 A15 2.04878 -0.00002 0.00006 -0.00017 -0.00011 2.04867 A16 2.09124 -0.00002 0.00017 -0.00029 -0.00012 2.09112 A17 2.08494 -0.00003 -0.00011 -0.00004 -0.00014 2.08480 A18 2.10701 0.00004 -0.00007 0.00033 0.00026 2.10727 A19 2.20913 0.00000 0.00007 -0.00009 -0.00002 2.20911 A20 2.06942 0.00005 0.00003 0.00022 0.00025 2.06967 A21 2.00464 -0.00004 -0.00010 -0.00013 -0.00023 2.00440 A22 2.08344 0.00000 -0.00010 0.00012 0.00001 2.08345 A23 2.09749 0.00015 0.00012 0.00041 0.00053 2.09802 A24 2.10226 -0.00015 -0.00002 -0.00053 -0.00054 2.10172 A25 2.08343 0.00000 -0.00011 0.00012 0.00001 2.08345 A26 2.09749 0.00015 0.00012 0.00041 0.00053 2.09802 A27 2.10226 -0.00015 -0.00002 -0.00052 -0.00054 2.10172 A28 1.90124 0.00004 0.00010 0.00016 0.00026 1.90150 A29 1.92619 -0.00001 -0.00003 -0.00005 -0.00009 1.92610 A30 1.92615 -0.00001 -0.00003 -0.00007 -0.00010 1.92605 A31 1.89820 0.00000 0.00000 0.00009 0.00009 1.89829 A32 1.89820 0.00000 0.00000 0.00007 0.00007 1.89827 A33 1.91336 -0.00002 -0.00003 -0.00020 -0.00023 1.91313 A34 1.90420 0.00004 0.00021 -0.00003 0.00018 1.90438 A35 1.92347 -0.00002 -0.00002 -0.00014 -0.00015 1.92332 A36 1.92346 -0.00002 -0.00001 -0.00012 -0.00013 1.92333 A37 1.90369 0.00000 -0.00004 0.00004 0.00000 1.90369 A38 1.90370 -0.00001 -0.00005 0.00004 -0.00001 1.90369 A39 1.90509 0.00002 -0.00009 0.00020 0.00011 1.90520 A40 1.90125 0.00004 0.00010 0.00016 0.00026 1.90150 A41 1.92619 -0.00001 -0.00003 -0.00006 -0.00009 1.92610 A42 1.92615 -0.00001 -0.00003 -0.00007 -0.00010 1.92605 A43 1.89820 0.00000 0.00000 0.00009 0.00009 1.89828 A44 1.89820 0.00000 0.00000 0.00008 0.00007 1.89827 A45 1.91336 -0.00002 -0.00003 -0.00020 -0.00023 1.91313 A46 1.90420 0.00004 0.00021 -0.00003 0.00018 1.90438 A47 1.92347 -0.00002 -0.00002 -0.00014 -0.00015 1.92332 A48 1.92346 -0.00002 -0.00001 -0.00012 -0.00013 1.92333 A49 1.90369 0.00000 -0.00004 0.00004 0.00000 1.90369 A50 1.90370 -0.00001 -0.00005 0.00004 -0.00001 1.90369 A51 1.90508 0.00002 -0.00009 0.00021 0.00011 1.90519 D1 3.14156 0.00000 0.00001 0.00001 0.00001 3.14158 D2 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00002 D3 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D4 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D5 3.14157 0.00000 0.00000 -0.00008 -0.00009 3.14149 D6 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00003 D7 -0.00005 0.00000 0.00001 -0.00007 -0.00006 -0.00011 D8 -3.14154 0.00000 0.00001 -0.00002 -0.00002 -3.14156 D9 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D11 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D12 3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D13 -3.14157 0.00000 0.00000 -0.00002 -0.00003 3.14159 D14 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 D15 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D16 3.14158 0.00000 0.00001 0.00001 0.00001 3.14159 D17 -3.14158 0.00000 0.00001 -0.00001 0.00000 -3.14159 D18 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D19 0.00006 0.00000 0.00001 -0.00005 -0.00004 0.00001 D20 -3.14152 0.00000 0.00000 -0.00007 -0.00007 -3.14159 D21 -3.14157 0.00000 -0.00001 -0.00002 -0.00003 3.14159 D22 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D25 3.14157 0.00000 0.00001 -0.00001 0.00000 3.14157 D26 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D27 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D28 -3.14158 0.00000 -0.00001 -0.00003 -0.00004 3.14157 D29 3.14155 0.00000 0.00000 -0.00008 -0.00009 3.14147 D30 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00003 D31 -0.00007 0.00000 0.00001 -0.00006 -0.00006 -0.00013 D32 -3.14156 0.00000 0.00001 -0.00001 -0.00001 -3.14156 D33 3.14101 0.00000 0.00001 -0.00019 -0.00018 3.14083 D34 -1.05934 0.00002 0.00005 -0.00002 0.00003 -1.05931 D35 1.05820 -0.00002 -0.00003 -0.00035 -0.00037 1.05782 D36 -0.00068 0.00000 0.00001 -0.00023 -0.00023 -0.00090 D37 2.08216 0.00002 0.00005 -0.00006 -0.00001 2.08214 D38 -2.08349 -0.00002 -0.00003 -0.00039 -0.00042 -2.08391 D39 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D40 -1.05186 0.00000 0.00007 -0.00006 0.00001 -1.05186 D41 1.05180 0.00000 -0.00007 0.00003 -0.00004 1.05176 D42 0.00007 0.00000 0.00000 0.00003 0.00003 0.00010 D43 2.08983 0.00000 0.00007 -0.00002 0.00005 2.08988 D44 -2.08969 0.00000 -0.00007 0.00007 0.00001 -2.08969 D45 3.14100 0.00000 0.00001 -0.00020 -0.00019 3.14081 D46 -1.05935 0.00002 0.00005 -0.00002 0.00002 -1.05933 D47 1.05819 -0.00002 -0.00003 -0.00035 -0.00038 1.05781 D48 -0.00070 0.00000 0.00001 -0.00025 -0.00024 -0.00094 D49 2.08213 0.00002 0.00005 -0.00007 -0.00002 2.08211 D50 -2.08352 -0.00002 -0.00003 -0.00040 -0.00043 -2.08394 D51 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D52 -1.05181 0.00000 0.00007 -0.00007 0.00000 -1.05182 D53 1.05185 0.00000 -0.00007 0.00002 -0.00005 1.05180 D54 0.00013 0.00000 0.00000 0.00003 0.00002 0.00016 D55 2.08989 0.00000 0.00007 -0.00002 0.00004 2.08993 D56 -2.08963 0.00000 -0.00007 0.00007 0.00000 -2.08963 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.004372 0.001800 NO RMS Displacement 0.001288 0.001200 NO Predicted change in Energy=-5.340580D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069449 -0.000821 0.072893 2 6 0 -0.176613 0.000155 1.456835 3 6 0 0.973036 -0.000028 2.239309 4 6 0 1.005022 0.000865 3.627339 5 6 0 2.204832 0.000594 4.325984 6 6 0 2.334449 0.001419 5.710599 7 6 0 3.597911 0.001026 6.285439 8 7 0 -1.070837 -0.000803 -0.797620 9 7 0 3.876243 0.001724 7.582783 10 6 0 -0.775287 -0.001790 -2.233867 11 6 0 -2.452645 0.000367 -0.327435 12 6 0 5.276521 0.000993 8.017957 13 6 0 2.796946 0.003010 8.565425 14 1 0 0.920911 -0.001702 -0.371266 15 1 0 -1.145401 0.001067 1.935847 16 1 0 1.930537 -0.000956 1.722024 17 1 0 0.071481 0.001801 4.178422 18 1 0 3.120359 -0.000351 3.737594 19 1 0 1.446978 0.002356 6.327364 20 1 0 4.465289 0.000054 5.632947 21 1 0 -1.707817 -0.002406 -2.784839 22 1 0 -0.209844 0.886708 -2.504306 23 1 0 -0.209484 -0.890462 -2.502955 24 1 0 -3.117917 0.000234 -1.181864 25 1 0 -2.645803 -0.886329 0.273988 26 1 0 -2.644700 0.888072 0.272853 27 1 0 5.308355 0.002526 9.100623 28 1 0 5.785162 -0.888596 7.654352 29 1 0 5.786826 0.888571 7.651799 30 1 0 3.223592 0.003422 9.560718 31 1 0 2.178348 0.890499 8.443156 32 1 0 2.177287 -0.883902 8.444341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388084 0.000000 3 C 2.404191 1.390669 0.000000 4 C 3.713297 2.471305 1.388398 0.000000 5 C 4.822980 3.728713 2.423125 1.388398 0.000000 6 C 6.128822 4.939630 3.728713 2.471305 1.390669 7 C 7.214240 6.128821 4.822980 3.713296 2.404191 8 N 1.326865 2.425326 3.660650 4.887684 6.081228 9 N 8.483333 7.345263 6.081227 4.887684 3.660650 10 C 2.412333 3.738943 4.802702 6.125622 7.205051 11 C 2.416586 2.892048 4.280592 5.253161 6.583799 12 C 9.576191 8.531412 7.205050 6.125621 4.802701 13 C 8.963221 7.705460 6.583797 5.253160 4.280591 14 H 1.085399 2.132255 2.611096 3.999490 4.869560 15 H 2.151341 1.080742 2.140062 2.735958 4.115437 16 H 2.592214 2.123772 1.088298 2.118208 2.618368 17 H 4.107948 2.732873 2.138449 1.084063 2.138449 18 H 4.858488 4.008976 2.618368 2.118208 1.088298 19 H 6.435679 5.134015 4.115437 2.735958 2.140063 20 H 7.174821 6.243971 4.869559 3.999489 2.611095 21 H 3.294068 4.509588 5.694651 6.962437 8.116196 22 H 2.729354 4.059275 4.968641 6.313294 7.298542 23 H 2.728748 4.058844 4.967927 6.312685 7.297761 24 H 3.296600 3.951455 5.332947 6.334592 7.659507 25 H 2.731695 2.877825 4.212364 5.035930 6.382316 26 H 2.731672 2.877788 4.212326 5.035889 6.382276 27 H 10.508125 9.408102 8.116195 6.962437 5.694650 28 H 9.619934 8.645338 7.298548 6.313297 4.968647 29 H 9.619085 8.644621 7.297755 6.312682 4.967920 30 H 10.043055 8.788306 7.659506 6.334591 5.332946 31 H 8.712539 7.426118 6.382282 5.035894 4.212331 32 H 8.712565 7.426146 6.382309 5.035924 4.212357 6 7 8 9 10 6 C 0.000000 7 C 1.388084 0.000000 8 N 7.345264 8.483333 0.000000 9 N 2.425325 1.326865 9.731638 0.000000 10 C 8.531413 9.576192 1.466341 10.862935 0.000000 11 C 7.705461 8.963221 1.459613 10.130468 2.539295 12 C 3.738942 2.412333 10.862935 1.466341 11.904801 13 C 2.892047 2.416585 10.130467 1.459613 11.374778 14 H 6.243971 7.174821 2.036869 8.485334 2.519200 15 H 5.134015 6.435679 2.734484 7.556772 4.186109 16 H 4.008976 4.858488 3.918782 6.175296 4.792761 17 H 2.732872 4.107947 5.105477 5.105476 6.467958 18 H 2.123772 2.592214 6.175297 3.918781 7.129825 19 H 1.080742 2.151342 7.556772 2.734484 8.844951 20 H 2.132255 1.085399 8.485334 2.036870 9.452534 21 H 9.408103 10.508126 2.086812 11.775794 1.083135 22 H 8.645336 9.619930 2.107549 10.919188 1.087332 23 H 8.644624 9.619090 2.107508 10.918392 1.087326 24 H 8.788307 10.043055 2.082830 11.213265 2.568002 25 H 7.426153 8.712572 2.100718 9.835863 3.251242 26 H 7.426113 8.712533 2.100728 9.835822 3.251185 27 H 4.509588 3.294068 11.775794 2.086812 12.863957 28 H 4.059276 2.729362 10.919191 2.107549 11.899697 29 H 4.058843 2.728741 10.918389 2.107508 11.898759 30 H 3.951454 3.296600 11.213265 2.082830 12.454047 31 H 2.877793 2.731678 9.835830 2.100717 11.113908 32 H 2.877818 2.731689 9.835854 2.100730 11.113952 11 12 13 14 15 11 C 0.000000 12 C 11.374778 0.000000 13 C 10.326721 2.539295 0.000000 14 H 3.373841 9.452534 9.131482 0.000000 15 H 2.613681 8.844951 7.713197 3.097163 0.000000 16 H 4.838653 7.129824 6.898030 2.324049 3.083361 17 H 5.164684 6.467957 5.164683 4.628305 2.551460 18 H 6.898031 4.792759 4.838652 4.660504 4.630659 19 H 7.713198 4.186108 2.613681 6.719256 5.099594 20 H 9.131482 2.519200 3.373841 6.972316 6.719255 21 H 2.567803 12.863957 12.211527 3.568689 4.754071 22 H 3.248773 11.899694 11.504810 2.572497 4.623265 23 H 3.249344 11.898762 11.504171 2.571339 4.623173 24 H 1.082883 12.454047 11.401546 4.119369 3.689301 25 H 1.088692 11.113938 9.958030 3.731000 2.408412 26 H 1.088692 11.113923 9.957991 3.730974 2.408365 27 H 12.211528 1.083135 2.567804 10.438696 9.642873 28 H 11.504810 1.087333 3.248761 9.426456 9.029148 29 H 11.504172 1.087326 3.249356 9.425459 9.028596 30 H 11.401545 2.568002 1.082883 10.195423 8.787876 31 H 9.957996 3.251261 1.088692 8.948251 7.360942 32 H 9.958025 3.251168 1.088692 8.948278 7.360973 16 17 18 19 20 16 H 0.000000 17 H 3.080583 0.000000 18 H 2.340556 3.080583 0.000000 19 H 4.630659 2.551459 3.083361 0.000000 20 H 4.660504 4.628303 2.324048 3.097163 0.000000 21 H 5.792187 7.186997 8.115012 9.642873 10.438696 22 H 4.819859 6.746930 7.130108 9.029149 9.426447 23 H 4.818854 6.746546 7.129138 9.028595 9.425467 24 H 5.824041 6.237382 7.944630 8.787877 10.195424 25 H 4.880940 4.839113 6.784552 7.360977 8.948281 26 H 4.880907 4.839069 6.784514 7.360940 8.948247 27 H 8.115011 7.186996 5.792186 4.754072 3.568689 28 H 7.130117 6.746929 4.819870 4.623260 2.572517 29 H 7.129128 6.746545 4.818841 4.623179 2.571320 30 H 7.944629 6.237380 5.824040 3.689300 4.119369 31 H 6.784520 4.839072 4.880912 2.408375 3.730987 32 H 6.784543 4.839106 4.880933 2.408401 3.730987 21 22 23 24 25 21 H 0.000000 22 H 1.764411 0.000000 23 H 1.764399 1.777170 0.000000 24 H 2.134928 3.315355 3.316264 0.000000 25 H 3.319271 4.098350 3.694195 1.768726 0.000000 26 H 3.319666 3.693391 4.098606 1.768726 1.774402 27 H 13.801844 12.880477 12.879713 13.294044 11.915040 28 H 12.880480 11.928543 11.794350 12.575116 11.204952 29 H 12.879710 11.794343 11.926430 12.574466 11.344232 30 H 13.294044 12.575113 12.574468 12.474687 11.022014 31 H 11.915008 11.204927 11.344201 11.021977 9.652194 32 H 11.914930 11.344881 11.204464 11.022010 9.487722 26 27 28 29 30 26 H 0.000000 27 H 11.914899 0.000000 28 H 11.344852 1.764410 0.000000 29 H 11.204440 1.764399 1.777170 0.000000 30 H 11.021973 2.134930 3.315353 3.316267 0.000000 31 H 9.487657 3.319293 4.098353 3.694234 1.768725 32 H 9.652185 3.319646 3.693354 4.098604 1.768727 31 32 31 H 0.000000 32 H 1.774401 0.000000 Stoichiometry C11H19N2(1+) Framework group C1[X(C11H19N2)] Deg. of freedom 90 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 -3.607120 -0.492629 0.000024 2 6 0 -2.469815 0.303182 0.000017 3 6 0 -1.211562 -0.289068 0.000002 4 6 0 0.000000 0.388993 -0.000006 5 6 0 1.211563 -0.289068 -0.000020 6 6 0 2.469815 0.303183 -0.000022 7 6 0 3.607120 -0.492629 -0.000033 8 7 0 -4.865819 -0.072809 0.000056 9 7 0 4.865819 -0.072809 -0.000057 10 6 0 -5.952401 -1.057439 -0.000075 11 6 0 -5.163361 1.356155 0.000045 12 6 0 5.952400 -1.057439 0.000095 13 6 0 5.163360 1.356155 -0.000036 14 1 0 -3.486158 -1.571266 0.000005 15 1 0 -2.549797 1.380961 0.000015 16 1 0 -1.170278 -1.376582 0.000002 17 1 0 0.000001 1.473056 -0.000007 18 1 0 1.170278 -1.376582 -0.000023 19 1 0 2.549797 1.380961 -0.000009 20 1 0 3.486158 -1.571266 -0.000022 21 1 0 -6.900922 -0.534478 0.000756 22 1 0 -5.897626 -1.681082 -0.889098 23 1 0 -5.896720 -1.682238 0.888072 24 1 0 -6.237344 1.494705 0.000032 25 1 0 -4.743857 1.827461 0.887253 26 1 0 -4.743834 1.827465 -0.887149 27 1 0 6.900922 -0.534478 -0.000753 28 1 0 5.897629 -1.681061 0.889132 29 1 0 5.896717 -1.682259 -0.888037 30 1 0 6.237343 1.494706 -0.000062 31 1 0 4.743824 1.827471 -0.887223 32 1 0 4.743865 1.827455 0.887179 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7687350 0.1630668 0.1569208 Standard basis: 4-31G** (6D, 7F) There are 290 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. 290 basis functions, 471 primitive gaussians, 290 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 707.2252920715 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 290 RedAO= T NBF= 290 NBsUse= 290 1.00D-06 NBFU= 290 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) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -535.772167368 A.U. after 7 cycles Convg = 0.2877D-08 -V/T = 2.0076 ExpMin= 1.61D-01 ExpMax= 6.71D+02 ExpMxC= 6.71D+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: 14 290 NBasis= 290 NAE= 49 NBE= 49 NFC= 13 NFV= 0 NROrb= 277 NOA= 36 NOB= 36 NVA= 241 NVB= 241 Disk-based method using ON**2 memory for 36 occupieds at a time. Estimated scratch disk usage= 1030848860 words. Actual scratch disk usage= 985332060 words. JobTyp=1 Pass 1: I= 14 to 49 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7788556857D-01 E2= -0.2249083845D+00 alpha-beta T2 = 0.4606801630D+00 E2= -0.1399707390D+01 beta-beta T2 = 0.7788556857D-01 E2= -0.2249083845D+00 ANorm= 0.1271397381D+01 E2 = -0.1849524159D+01 EUMP2 = -0.53762169152730D+03 IDoAtm=11111111111111111111111111111111 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=3.92D-03 Max=2.19D-01 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.77D-04 Max=3.02D-02 LinEq1: Iter= 2 NonCon= 1 RMS=4.01D-04 Max=1.84D-02 LinEq1: Iter= 3 NonCon= 1 RMS=1.51D-04 Max=4.05D-03 LinEq1: Iter= 4 NonCon= 1 RMS=4.10D-05 Max=1.43D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.30D-05 Max=3.42D-04 LinEq1: Iter= 6 NonCon= 1 RMS=4.76D-06 Max=2.15D-04 LinEq1: Iter= 7 NonCon= 1 RMS=1.34D-06 Max=4.71D-05 LinEq1: Iter= 8 NonCon= 1 RMS=4.79D-07 Max=1.51D-05 LinEq1: Iter= 9 NonCon= 1 RMS=9.07D-08 Max=2.45D-06 LinEq1: Iter= 10 NonCon= 1 RMS=2.88D-08 Max=9.55D-07 LinEq1: Iter= 11 NonCon= 1 RMS=8.45D-09 Max=2.20D-07 LinEq1: Iter= 12 NonCon= 1 RMS=2.19D-09 Max=4.45D-08 LinEq1: Iter= 13 NonCon= 1 RMS=4.89D-10 Max=6.19D-09 LinEq1: Iter= 14 NonCon= 1 RMS=1.48D-10 Max=2.40D-09 LinEq1: Iter= 15 NonCon= 0 RMS=3.28D-11 Max=6.04D-10 Linear equations converged to 1.000D-10 1.000D-09 after 15 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 0.000028140 -0.000000514 0.000016969 2 6 -0.000028215 0.000000598 -0.000021363 3 6 0.000024100 -0.000001164 -0.000004747 4 6 -0.000027044 0.000000554 0.000016005 5 6 0.000015584 0.000000150 -0.000018619 6 6 0.000005234 0.000000023 0.000034670 7 6 -0.000001428 0.000000295 -0.000032757 8 7 0.000031680 -0.000004077 0.000032150 9 7 -0.000012649 0.000004362 -0.000043445 10 6 -0.000031309 0.000002970 0.000008890 11 6 -0.000038023 0.000002245 0.000001311 12 6 -0.000022746 -0.000003038 0.000023256 13 6 -0.000019837 -0.000002398 0.000032912 14 1 -0.000012664 -0.000000706 -0.000011215 15 1 -0.000003587 0.000000033 0.000000069 16 1 -0.000003500 0.000000106 0.000001734 17 1 0.000004054 -0.000000201 -0.000002423 18 1 -0.000003162 0.000000186 0.000002215 19 1 -0.000001788 -0.000000101 0.000003110 20 1 0.000003737 0.000000688 0.000016484 21 1 0.000015309 -0.000002480 0.000002620 22 1 0.000006407 -0.000003346 -0.000012071 23 1 0.000008598 0.000005156 -0.000010545 24 1 0.000013783 0.000000303 0.000006164 25 1 0.000005744 0.000004277 0.000000130 26 1 0.000004786 -0.000003818 -0.000000396 27 1 0.000005055 0.000002564 -0.000014671 28 1 0.000013669 0.000003294 0.000000275 29 1 0.000013267 -0.000005226 -0.000002532 30 1 0.000001312 -0.000000356 -0.000015044 31 1 0.000002719 -0.000004240 -0.000005130 32 1 0.000002773 0.000003861 -0.000004007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043445 RMS 0.000013923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000039637 RMS 0.000010778 Search for a local minimum. Step number 5 out of a maximum of 148 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= -5.88D-07 DEPred=-5.34D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.09D-03 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00618 0.00624 0.00681 0.00681 0.01049 Eigenvalues --- 0.01049 0.02143 0.02143 0.02181 0.02182 Eigenvalues --- 0.02183 0.02184 0.02220 0.02220 0.02221 Eigenvalues --- 0.02222 0.02224 0.02238 0.02239 0.02253 Eigenvalues --- 0.02254 0.07190 0.07266 0.07350 0.07420 Eigenvalues --- 0.07481 0.07481 0.07484 0.07484 0.13593 Eigenvalues --- 0.15221 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16032 0.16260 0.17006 0.17220 0.20991 Eigenvalues --- 0.22000 0.22000 0.22000 0.22111 0.22309 Eigenvalues --- 0.24914 0.25000 0.25000 0.26969 0.33287 Eigenvalues --- 0.33291 0.33471 0.33550 0.33587 0.33660 Eigenvalues --- 0.33660 0.33660 0.33686 0.33693 0.33695 Eigenvalues --- 0.33703 0.33726 0.33726 0.33726 0.33760 Eigenvalues --- 0.33819 0.34037 0.34354 0.34490 0.34985 Eigenvalues --- 0.35243 0.36566 0.46307 0.46563 0.47310 Eigenvalues --- 0.47345 0.47518 0.50403 0.53456 0.60436 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 --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.13080597D-08. DIIS coeffs: 1.04111 -0.03149 -0.01608 0.00646 Iteration 1 RMS(Cart)= 0.00021498 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62310 -0.00003 0.00000 -0.00005 -0.00005 2.62305 R2 2.50741 -0.00003 -0.00002 -0.00002 -0.00004 2.50738 R3 2.05111 -0.00001 -0.00001 -0.00002 -0.00004 2.05107 R4 2.62798 -0.00001 0.00004 -0.00004 0.00000 2.62798 R5 2.04231 0.00000 0.00000 -0.00001 -0.00001 2.04229 R6 2.62369 -0.00001 0.00003 -0.00005 -0.00001 2.62368 R7 2.05659 0.00000 -0.00001 -0.00001 -0.00002 2.05656 R8 2.62369 -0.00001 0.00003 -0.00005 -0.00001 2.62368 R9 2.04858 0.00000 -0.00001 -0.00001 -0.00003 2.04856 R10 2.62798 -0.00001 0.00004 -0.00004 0.00000 2.62798 R11 2.05658 0.00000 -0.00001 -0.00001 -0.00002 2.05656 R12 2.62310 -0.00003 0.00000 -0.00005 -0.00005 2.62305 R13 2.04231 0.00000 0.00000 -0.00001 -0.00001 2.04229 R14 2.50741 -0.00003 -0.00002 -0.00002 -0.00004 2.50738 R15 2.05111 -0.00001 -0.00001 -0.00002 -0.00004 2.05107 R16 2.77098 0.00001 -0.00001 0.00003 0.00002 2.77101 R17 2.75827 0.00002 -0.00001 0.00009 0.00007 2.75834 R18 2.77098 0.00001 -0.00001 0.00003 0.00002 2.77101 R19 2.75827 0.00002 -0.00001 0.00009 0.00008 2.75834 R20 2.04683 -0.00001 0.00000 -0.00005 -0.00005 2.04678 R21 2.05476 0.00000 0.00002 0.00000 0.00001 2.05477 R22 2.05475 0.00000 0.00002 0.00000 0.00001 2.05476 R23 2.04635 -0.00001 0.00000 -0.00005 -0.00004 2.04631 R24 2.05733 0.00000 0.00001 -0.00003 -0.00002 2.05731 R25 2.05733 0.00000 0.00001 -0.00003 -0.00002 2.05731 R26 2.04683 -0.00001 0.00000 -0.00005 -0.00005 2.04678 R27 2.05476 0.00000 0.00002 0.00000 0.00001 2.05477 R28 2.05475 0.00000 0.00002 -0.00001 0.00001 2.05476 R29 2.04635 -0.00001 0.00000 -0.00005 -0.00004 2.04631 R30 2.05733 0.00000 0.00001 -0.00003 -0.00002 2.05731 R31 2.05733 0.00000 0.00001 -0.00003 -0.00002 2.05731 A1 2.20911 -0.00004 -0.00006 -0.00011 -0.00018 2.20893 A2 2.06967 0.00004 0.00008 0.00013 0.00020 2.06987 A3 2.00440 0.00000 -0.00001 -0.00001 -0.00002 2.00438 A4 2.09112 -0.00001 0.00001 -0.00007 -0.00006 2.09105 A5 2.10727 0.00000 0.00001 0.00003 0.00004 2.10731 A6 2.08480 0.00001 -0.00001 0.00004 0.00003 2.08483 A7 2.19144 0.00000 -0.00001 0.00000 -0.00001 2.19143 A8 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 A9 2.04308 0.00000 0.00001 0.00000 0.00001 2.04309 A10 2.12114 -0.00003 0.00000 -0.00018 -0.00018 2.12096 A11 2.08102 0.00002 0.00000 0.00009 0.00009 2.08111 A12 2.08102 0.00002 0.00000 0.00009 0.00009 2.08111 A13 2.19144 0.00000 -0.00001 0.00000 -0.00001 2.19143 A14 2.04308 0.00000 0.00001 0.00000 0.00001 2.04309 A15 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 A16 2.09112 -0.00001 0.00001 -0.00007 -0.00006 2.09105 A17 2.08480 0.00001 -0.00001 0.00004 0.00003 2.08483 A18 2.10727 0.00000 0.00001 0.00003 0.00004 2.10731 A19 2.20911 -0.00004 -0.00006 -0.00011 -0.00018 2.20893 A20 2.06967 0.00004 0.00008 0.00013 0.00020 2.06987 A21 2.00440 0.00000 -0.00001 -0.00001 -0.00002 2.00438 A22 2.08345 0.00001 0.00002 0.00003 0.00004 2.08349 A23 2.09802 -0.00001 0.00002 -0.00001 0.00001 2.09803 A24 2.10172 0.00000 -0.00004 -0.00002 -0.00005 2.10167 A25 2.08345 0.00001 0.00002 0.00003 0.00004 2.08349 A26 2.09802 -0.00001 0.00002 -0.00001 0.00001 2.09803 A27 2.10172 0.00000 -0.00004 -0.00002 -0.00005 2.10167 A28 1.90150 0.00000 -0.00001 0.00008 0.00007 1.90157 A29 1.92610 0.00001 0.00001 0.00006 0.00008 1.92618 A30 1.92605 0.00001 0.00001 0.00005 0.00006 1.92611 A31 1.89829 -0.00001 0.00000 -0.00003 -0.00002 1.89826 A32 1.89827 -0.00001 0.00000 -0.00004 -0.00003 1.89824 A33 1.91313 -0.00002 -0.00002 -0.00013 -0.00015 1.91299 A34 1.90438 -0.00001 -0.00007 0.00006 -0.00001 1.90437 A35 1.92332 0.00000 0.00001 -0.00005 -0.00004 1.92328 A36 1.92333 0.00000 0.00001 -0.00004 -0.00003 1.92330 A37 1.90369 0.00001 0.00002 0.00003 0.00005 1.90374 A38 1.90369 0.00001 0.00001 0.00003 0.00004 1.90373 A39 1.90520 0.00000 0.00002 -0.00002 0.00000 1.90520 A40 1.90150 0.00000 -0.00001 0.00008 0.00007 1.90157 A41 1.92610 0.00001 0.00001 0.00007 0.00008 1.92618 A42 1.92605 0.00001 0.00001 0.00005 0.00006 1.92611 A43 1.89828 -0.00001 0.00000 -0.00003 -0.00002 1.89826 A44 1.89827 -0.00001 0.00000 -0.00004 -0.00003 1.89824 A45 1.91313 -0.00002 -0.00002 -0.00013 -0.00015 1.91299 A46 1.90438 -0.00001 -0.00007 0.00006 -0.00001 1.90437 A47 1.92332 0.00000 0.00001 -0.00005 -0.00004 1.92327 A48 1.92333 0.00000 0.00001 -0.00004 -0.00003 1.92330 A49 1.90369 0.00001 0.00001 0.00003 0.00005 1.90374 A50 1.90369 0.00001 0.00001 0.00003 0.00004 1.90374 A51 1.90519 0.00000 0.00002 -0.00002 0.00000 1.90520 D1 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14155 D2 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D3 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 D4 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D5 3.14149 0.00000 0.00000 -0.00004 -0.00004 3.14144 D6 0.00003 0.00000 0.00000 0.00001 0.00001 0.00005 D7 -0.00011 0.00000 -0.00001 -0.00005 -0.00006 -0.00017 D8 -3.14156 0.00000 0.00000 0.00000 -0.00001 -3.14157 D9 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D15 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 D20 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D21 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D22 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D23 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 D24 -3.14158 0.00000 0.00000 0.00000 -0.00001 -3.14159 D25 3.14157 0.00000 0.00000 -0.00002 -0.00003 3.14155 D26 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 D27 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D28 3.14157 0.00000 0.00000 0.00000 0.00000 3.14156 D29 3.14147 0.00000 0.00000 -0.00004 -0.00004 3.14143 D30 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D31 -0.00013 0.00000 -0.00001 -0.00005 -0.00006 -0.00019 D32 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14157 D33 3.14083 0.00000 -0.00001 -0.00028 -0.00029 3.14054 D34 -1.05931 0.00000 0.00000 -0.00023 -0.00023 -1.05954 D35 1.05782 0.00000 -0.00001 -0.00031 -0.00033 1.05750 D36 -0.00090 0.00000 -0.00001 -0.00033 -0.00034 -0.00125 D37 2.08214 0.00000 0.00000 -0.00028 -0.00029 2.08186 D38 -2.08391 0.00000 -0.00001 -0.00037 -0.00038 -2.08429 D39 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D40 -1.05186 0.00000 -0.00002 0.00005 0.00003 -1.05183 D41 1.05176 0.00000 0.00002 -0.00004 -0.00002 1.05175 D42 0.00010 0.00000 0.00000 0.00006 0.00006 0.00015 D43 2.08988 0.00000 -0.00002 0.00010 0.00008 2.08996 D44 -2.08969 0.00000 0.00002 0.00002 0.00004 -2.08965 D45 3.14081 0.00000 -0.00001 -0.00029 -0.00030 3.14051 D46 -1.05933 0.00000 0.00000 -0.00024 -0.00024 -1.05957 D47 1.05781 0.00000 -0.00001 -0.00033 -0.00034 1.05747 D48 -0.00094 0.00000 -0.00001 -0.00035 -0.00036 -0.00130 D49 2.08211 0.00000 0.00000 -0.00030 -0.00030 2.08181 D50 -2.08394 0.00000 -0.00001 -0.00038 -0.00040 -2.08434 D51 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 -1.05182 0.00000 -0.00002 0.00005 0.00003 -1.05179 D53 1.05180 0.00000 0.00002 -0.00004 -0.00002 1.05178 D54 0.00016 0.00000 0.00000 0.00006 0.00006 0.00021 D55 2.08993 0.00000 -0.00002 0.00010 0.00008 2.09002 D56 -2.08963 0.00000 0.00002 0.00001 0.00003 -2.08960 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000672 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-3.567348D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3881 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3269 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3907 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0807 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3884 -DE/DX = 0.0 ! ! R7 R(3,16) 1.0883 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3884 -DE/DX = 0.0 ! ! R9 R(4,17) 1.0841 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3907 -DE/DX = 0.0 ! ! R11 R(5,18) 1.0883 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3881 -DE/DX = 0.0 ! ! R13 R(6,19) 1.0807 -DE/DX = 0.0 ! ! R14 R(7,9) 1.3269 -DE/DX = 0.0 ! ! R15 R(7,20) 1.0854 -DE/DX = 0.0 ! ! R16 R(8,10) 1.4663 -DE/DX = 0.0 ! ! R17 R(8,11) 1.4596 -DE/DX = 0.0 ! ! R18 R(9,12) 1.4663 -DE/DX = 0.0 ! ! R19 R(9,13) 1.4596 -DE/DX = 0.0 ! ! R20 R(10,21) 1.0831 -DE/DX = 0.0 ! ! R21 R(10,22) 1.0873 -DE/DX = 0.0 ! ! R22 R(10,23) 1.0873 -DE/DX = 0.0 ! ! R23 R(11,24) 1.0829 -DE/DX = 0.0 ! ! R24 R(11,25) 1.0887 -DE/DX = 0.0 ! ! R25 R(11,26) 1.0887 -DE/DX = 0.0 ! ! R26 R(12,27) 1.0831 -DE/DX = 0.0 ! ! R27 R(12,28) 1.0873 -DE/DX = 0.0 ! ! R28 R(12,29) 1.0873 -DE/DX = 0.0 ! ! R29 R(13,30) 1.0829 -DE/DX = 0.0 ! ! R30 R(13,31) 1.0887 -DE/DX = 0.0 ! ! R31 R(13,32) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,8) 126.5729 -DE/DX = 0.0 ! ! A2 A(2,1,14) 118.5832 -DE/DX = 0.0 ! ! A3 A(8,1,14) 114.8439 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.8122 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.7376 -DE/DX = 0.0 ! ! A6 A(3,2,15) 119.4501 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.5601 -DE/DX = 0.0 ! ! A8 A(2,3,16) 117.38 -DE/DX = 0.0 ! ! A9 A(4,3,16) 117.0599 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.5322 -DE/DX = 0.0 ! ! A11 A(3,4,17) 119.2339 -DE/DX = 0.0 ! ! A12 A(5,4,17) 119.2339 -DE/DX = 0.0 ! ! A13 A(4,5,6) 125.5601 -DE/DX = 0.0 ! ! A14 A(4,5,18) 117.0599 -DE/DX = 0.0 ! ! A15 A(6,5,18) 117.38 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.8122 -DE/DX = 0.0 ! ! A17 A(5,6,19) 119.4502 -DE/DX = 0.0 ! ! A18 A(7,6,19) 120.7377 -DE/DX = 0.0 ! ! A19 A(6,7,9) 126.5729 -DE/DX = 0.0 ! ! A20 A(6,7,20) 118.5832 -DE/DX = 0.0 ! ! A21 A(9,7,20) 114.8439 -DE/DX = 0.0 ! ! A22 A(1,8,10) 119.3727 -DE/DX = 0.0 ! ! A23 A(1,8,11) 120.2075 -DE/DX = 0.0 ! ! A24 A(10,8,11) 120.4198 -DE/DX = 0.0 ! ! A25 A(7,9,12) 119.3727 -DE/DX = 0.0 ! ! A26 A(7,9,13) 120.2075 -DE/DX = 0.0 ! ! A27 A(12,9,13) 120.4198 -DE/DX = 0.0 ! ! A28 A(8,10,21) 108.9481 -DE/DX = 0.0 ! ! A29 A(8,10,22) 110.3576 -DE/DX = 0.0 ! ! A30 A(8,10,23) 110.3547 -DE/DX = 0.0 ! ! A31 A(21,10,22) 108.7637 -DE/DX = 0.0 ! ! A32 A(21,10,23) 108.7631 -DE/DX = 0.0 ! ! A33 A(22,10,23) 109.6145 -DE/DX = 0.0 ! ! A34 A(8,11,24) 109.1131 -DE/DX = 0.0 ! ! A35 A(8,11,25) 110.1979 -DE/DX = 0.0 ! ! A36 A(8,11,26) 110.1987 -DE/DX = 0.0 ! ! A37 A(24,11,25) 109.0736 -DE/DX = 0.0 ! ! A38 A(24,11,26) 109.0736 -DE/DX = 0.0 ! ! A39 A(25,11,26) 109.1597 -DE/DX = 0.0 ! ! A40 A(9,12,27) 108.9482 -DE/DX = 0.0 ! ! A41 A(9,12,28) 110.3576 -DE/DX = 0.0 ! ! A42 A(9,12,29) 110.3546 -DE/DX = 0.0 ! ! A43 A(27,12,28) 108.7637 -DE/DX = 0.0 ! ! A44 A(27,12,29) 108.7631 -DE/DX = 0.0 ! ! A45 A(28,12,29) 109.6145 -DE/DX = 0.0 ! ! A46 A(9,13,30) 109.1131 -DE/DX = 0.0 ! ! A47 A(9,13,31) 110.1978 -DE/DX = 0.0 ! ! A48 A(9,13,32) 110.1989 -DE/DX = 0.0 ! ! A49 A(30,13,31) 109.0735 -DE/DX = 0.0 ! ! A50 A(30,13,32) 109.0737 -DE/DX = 0.0 ! ! A51 A(31,13,32) 109.1596 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 179.9991 -DE/DX = 0.0 ! ! D2 D(8,1,2,15) -0.0014 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -0.0008 -DE/DX = 0.0 ! ! D4 D(14,1,2,15) 179.9988 -DE/DX = 0.0 ! ! D5 D(2,1,8,10) 179.994 -DE/DX = 0.0 ! ! D6 D(2,1,8,11) 0.002 -DE/DX = 0.0 ! ! D7 D(14,1,8,10) -0.0062 -DE/DX = 0.0 ! ! D8 D(14,1,8,11) -179.9982 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,16) -0.0003 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) 0.0005 -DE/DX = 0.0 ! ! D12 D(15,2,3,16) -179.9999 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -180.0001 -DE/DX = 0.0 ! ! D14 D(2,3,4,17) -0.0004 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) 0.0003 -DE/DX = 0.0 ! ! D16 D(16,3,4,17) -180.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -179.9996 -DE/DX = 0.0 ! ! D18 D(3,4,5,18) 0.0 -DE/DX = 0.0 ! ! D19 D(17,4,5,6) 0.0007 -DE/DX = 0.0 ! ! D20 D(17,4,5,18) 180.0002 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 179.9998 -DE/DX = 0.0 ! ! D22 D(4,5,6,19) 0.0002 -DE/DX = 0.0 ! ! D23 D(18,5,6,7) 0.0002 -DE/DX = 0.0 ! ! D24 D(18,5,6,19) -179.9994 -DE/DX = 0.0 ! ! D25 D(5,6,7,9) 179.9989 -DE/DX = 0.0 ! ! D26 D(5,6,7,20) -0.0011 -DE/DX = 0.0 ! ! D27 D(19,6,7,9) -0.0015 -DE/DX = 0.0 ! ! D28 D(19,6,7,20) 179.9986 -DE/DX = 0.0 ! ! D29 D(6,7,9,12) 179.9928 -DE/DX = 0.0 ! ! D30 D(6,7,9,13) 0.0018 -DE/DX = 0.0 ! ! D31 D(20,7,9,12) -0.0072 -DE/DX = 0.0 ! ! D32 D(20,7,9,13) -179.9983 -DE/DX = 0.0 ! ! D33 D(1,8,10,21) 179.9562 -DE/DX = 0.0 ! ! D34 D(1,8,10,22) -60.6939 -DE/DX = 0.0 ! ! D35 D(1,8,10,23) 60.6089 -DE/DX = 0.0 ! ! D36 D(11,8,10,21) -0.0518 -DE/DX = 0.0 ! ! D37 D(11,8,10,22) 119.2981 -DE/DX = 0.0 ! ! D38 D(11,8,10,23) -119.3991 -DE/DX = 0.0 ! ! D39 D(1,8,11,24) 179.9975 -DE/DX = 0.0 ! ! D40 D(1,8,11,25) -60.267 -DE/DX = 0.0 ! ! D41 D(1,8,11,26) 60.2616 -DE/DX = 0.0 ! ! D42 D(10,8,11,24) 0.0056 -DE/DX = 0.0 ! ! D43 D(10,8,11,25) 119.7411 -DE/DX = 0.0 ! ! D44 D(10,8,11,26) -119.7303 -DE/DX = 0.0 ! ! D45 D(7,9,12,27) 179.9551 -DE/DX = 0.0 ! ! D46 D(7,9,12,28) -60.695 -DE/DX = 0.0 ! ! D47 D(7,9,12,29) 60.6078 -DE/DX = 0.0 ! ! D48 D(13,9,12,27) -0.0538 -DE/DX = 0.0 ! ! D49 D(13,9,12,28) 119.296 -DE/DX = 0.0 ! ! D50 D(13,9,12,29) -119.4012 -DE/DX = 0.0 ! ! D51 D(7,9,13,30) 180.0 -DE/DX = 0.0 ! ! D52 D(7,9,13,31) -60.2647 -DE/DX = 0.0 ! ! D53 D(7,9,13,32) 60.264 -DE/DX = 0.0 ! ! D54 D(12,9,13,30) 0.0091 -DE/DX = 0.0 ! ! D55 D(12,9,13,31) 119.7443 -DE/DX = 0.0 ! ! D56 D(12,9,13,32) -119.727 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069449 -0.000821 0.072893 2 6 0 -0.176613 0.000155 1.456835 3 6 0 0.973036 -0.000028 2.239309 4 6 0 1.005022 0.000865 3.627339 5 6 0 2.204832 0.000594 4.325984 6 6 0 2.334449 0.001419 5.710599 7 6 0 3.597911 0.001026 6.285439 8 7 0 -1.070837 -0.000803 -0.797620 9 7 0 3.876243 0.001724 7.582783 10 6 0 -0.775287 -0.001790 -2.233867 11 6 0 -2.452645 0.000367 -0.327435 12 6 0 5.276521 0.000993 8.017957 13 6 0 2.796946 0.003010 8.565425 14 1 0 0.920911 -0.001702 -0.371266 15 1 0 -1.145401 0.001067 1.935847 16 1 0 1.930537 -0.000956 1.722024 17 1 0 0.071481 0.001801 4.178422 18 1 0 3.120359 -0.000351 3.737594 19 1 0 1.446978 0.002356 6.327364 20 1 0 4.465289 0.000054 5.632947 21 1 0 -1.707817 -0.002406 -2.784839 22 1 0 -0.209844 0.886708 -2.504306 23 1 0 -0.209484 -0.890462 -2.502955 24 1 0 -3.117917 0.000234 -1.181864 25 1 0 -2.645803 -0.886329 0.273988 26 1 0 -2.644700 0.888072 0.272853 27 1 0 5.308355 0.002526 9.100623 28 1 0 5.785162 -0.888596 7.654352 29 1 0 5.786826 0.888571 7.651799 30 1 0 3.223592 0.003422 9.560718 31 1 0 2.178348 0.890499 8.443156 32 1 0 2.177287 -0.883902 8.444341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388084 0.000000 3 C 2.404191 1.390669 0.000000 4 C 3.713297 2.471305 1.388398 0.000000 5 C 4.822980 3.728713 2.423125 1.388398 0.000000 6 C 6.128822 4.939630 3.728713 2.471305 1.390669 7 C 7.214240 6.128821 4.822980 3.713296 2.404191 8 N 1.326865 2.425326 3.660650 4.887684 6.081228 9 N 8.483333 7.345263 6.081227 4.887684 3.660650 10 C 2.412333 3.738943 4.802702 6.125622 7.205051 11 C 2.416586 2.892048 4.280592 5.253161 6.583799 12 C 9.576191 8.531412 7.205050 6.125621 4.802701 13 C 8.963221 7.705460 6.583797 5.253160 4.280591 14 H 1.085399 2.132255 2.611096 3.999490 4.869560 15 H 2.151341 1.080742 2.140062 2.735958 4.115437 16 H 2.592214 2.123772 1.088298 2.118208 2.618368 17 H 4.107948 2.732873 2.138449 1.084063 2.138449 18 H 4.858488 4.008976 2.618368 2.118208 1.088298 19 H 6.435679 5.134015 4.115437 2.735958 2.140063 20 H 7.174821 6.243971 4.869559 3.999489 2.611095 21 H 3.294068 4.509588 5.694651 6.962437 8.116196 22 H 2.729354 4.059275 4.968641 6.313294 7.298542 23 H 2.728748 4.058844 4.967927 6.312685 7.297761 24 H 3.296600 3.951455 5.332947 6.334592 7.659507 25 H 2.731695 2.877825 4.212364 5.035930 6.382316 26 H 2.731672 2.877788 4.212326 5.035889 6.382276 27 H 10.508125 9.408102 8.116195 6.962437 5.694650 28 H 9.619934 8.645338 7.298548 6.313297 4.968647 29 H 9.619085 8.644621 7.297755 6.312682 4.967920 30 H 10.043055 8.788306 7.659506 6.334591 5.332946 31 H 8.712539 7.426118 6.382282 5.035894 4.212331 32 H 8.712565 7.426146 6.382309 5.035924 4.212357 6 7 8 9 10 6 C 0.000000 7 C 1.388084 0.000000 8 N 7.345264 8.483333 0.000000 9 N 2.425325 1.326865 9.731638 0.000000 10 C 8.531413 9.576192 1.466341 10.862935 0.000000 11 C 7.705461 8.963221 1.459613 10.130468 2.539295 12 C 3.738942 2.412333 10.862935 1.466341 11.904801 13 C 2.892047 2.416585 10.130467 1.459613 11.374778 14 H 6.243971 7.174821 2.036869 8.485334 2.519200 15 H 5.134015 6.435679 2.734484 7.556772 4.186109 16 H 4.008976 4.858488 3.918782 6.175296 4.792761 17 H 2.732872 4.107947 5.105477 5.105476 6.467958 18 H 2.123772 2.592214 6.175297 3.918781 7.129825 19 H 1.080742 2.151342 7.556772 2.734484 8.844951 20 H 2.132255 1.085399 8.485334 2.036870 9.452534 21 H 9.408103 10.508126 2.086812 11.775794 1.083135 22 H 8.645336 9.619930 2.107549 10.919188 1.087332 23 H 8.644624 9.619090 2.107508 10.918392 1.087326 24 H 8.788307 10.043055 2.082830 11.213265 2.568002 25 H 7.426153 8.712572 2.100718 9.835863 3.251242 26 H 7.426113 8.712533 2.100728 9.835822 3.251185 27 H 4.509588 3.294068 11.775794 2.086812 12.863957 28 H 4.059276 2.729362 10.919191 2.107549 11.899697 29 H 4.058843 2.728741 10.918389 2.107508 11.898759 30 H 3.951454 3.296600 11.213265 2.082830 12.454047 31 H 2.877793 2.731678 9.835830 2.100717 11.113908 32 H 2.877818 2.731689 9.835854 2.100730 11.113952 11 12 13 14 15 11 C 0.000000 12 C 11.374778 0.000000 13 C 10.326721 2.539295 0.000000 14 H 3.373841 9.452534 9.131482 0.000000 15 H 2.613681 8.844951 7.713197 3.097163 0.000000 16 H 4.838653 7.129824 6.898030 2.324049 3.083361 17 H 5.164684 6.467957 5.164683 4.628305 2.551460 18 H 6.898031 4.792759 4.838652 4.660504 4.630659 19 H 7.713198 4.186108 2.613681 6.719256 5.099594 20 H 9.131482 2.519200 3.373841 6.972316 6.719255 21 H 2.567803 12.863957 12.211527 3.568689 4.754071 22 H 3.248773 11.899694 11.504810 2.572497 4.623265 23 H 3.249344 11.898762 11.504171 2.571339 4.623173 24 H 1.082883 12.454047 11.401546 4.119369 3.689301 25 H 1.088692 11.113938 9.958030 3.731000 2.408412 26 H 1.088692 11.113923 9.957991 3.730974 2.408365 27 H 12.211528 1.083135 2.567804 10.438696 9.642873 28 H 11.504810 1.087333 3.248761 9.426456 9.029148 29 H 11.504172 1.087326 3.249356 9.425459 9.028596 30 H 11.401545 2.568002 1.082883 10.195423 8.787876 31 H 9.957996 3.251261 1.088692 8.948251 7.360942 32 H 9.958025 3.251168 1.088692 8.948278 7.360973 16 17 18 19 20 16 H 0.000000 17 H 3.080583 0.000000 18 H 2.340556 3.080583 0.000000 19 H 4.630659 2.551459 3.083361 0.000000 20 H 4.660504 4.628303 2.324048 3.097163 0.000000 21 H 5.792187 7.186997 8.115012 9.642873 10.438696 22 H 4.819859 6.746930 7.130108 9.029149 9.426447 23 H 4.818854 6.746546 7.129138 9.028595 9.425467 24 H 5.824041 6.237382 7.944630 8.787877 10.195424 25 H 4.880940 4.839113 6.784552 7.360977 8.948281 26 H 4.880907 4.839069 6.784514 7.360940 8.948247 27 H 8.115011 7.186996 5.792186 4.754072 3.568689 28 H 7.130117 6.746929 4.819870 4.623260 2.572517 29 H 7.129128 6.746545 4.818841 4.623179 2.571320 30 H 7.944629 6.237380 5.824040 3.689300 4.119369 31 H 6.784520 4.839072 4.880912 2.408375 3.730987 32 H 6.784543 4.839106 4.880933 2.408401 3.730987 21 22 23 24 25 21 H 0.000000 22 H 1.764411 0.000000 23 H 1.764399 1.777170 0.000000 24 H 2.134928 3.315355 3.316264 0.000000 25 H 3.319271 4.098350 3.694195 1.768726 0.000000 26 H 3.319666 3.693391 4.098606 1.768726 1.774402 27 H 13.801844 12.880477 12.879713 13.294044 11.915040 28 H 12.880480 11.928543 11.794350 12.575116 11.204952 29 H 12.879710 11.794343 11.926430 12.574466 11.344232 30 H 13.294044 12.575113 12.574468 12.474687 11.022014 31 H 11.915008 11.204927 11.344201 11.021977 9.652194 32 H 11.914930 11.344881 11.204464 11.022010 9.487722 26 27 28 29 30 26 H 0.000000 27 H 11.914899 0.000000 28 H 11.344852 1.764410 0.000000 29 H 11.204440 1.764399 1.777170 0.000000 30 H 11.021973 2.134930 3.315353 3.316267 0.000000 31 H 9.487657 3.319293 4.098353 3.694234 1.768725 32 H 9.652185 3.319646 3.693354 4.098604 1.768727 31 32 31 H 0.000000 32 H 1.774401 0.000000 Stoichiometry C11H19N2(1+) Framework group C1[X(C11H19N2)] Deg. of freedom 90 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 -3.607120 -0.492629 0.000024 2 6 0 -2.469815 0.303182 0.000017 3 6 0 -1.211562 -0.289068 0.000002 4 6 0 0.000000 0.388993 -0.000006 5 6 0 1.211563 -0.289068 -0.000020 6 6 0 2.469815 0.303183 -0.000022 7 6 0 3.607120 -0.492629 -0.000033 8 7 0 -4.865819 -0.072809 0.000056 9 7 0 4.865819 -0.072809 -0.000057 10 6 0 -5.952401 -1.057439 -0.000075 11 6 0 -5.163361 1.356155 0.000045 12 6 0 5.952400 -1.057439 0.000095 13 6 0 5.163360 1.356155 -0.000036 14 1 0 -3.486158 -1.571266 0.000005 15 1 0 -2.549797 1.380961 0.000015 16 1 0 -1.170278 -1.376582 0.000002 17 1 0 0.000001 1.473056 -0.000007 18 1 0 1.170278 -1.376582 -0.000023 19 1 0 2.549797 1.380961 -0.000009 20 1 0 3.486158 -1.571266 -0.000022 21 1 0 -6.900922 -0.534478 0.000756 22 1 0 -5.897626 -1.681082 -0.889098 23 1 0 -5.896720 -1.682238 0.888072 24 1 0 -6.237344 1.494705 0.000032 25 1 0 -4.743857 1.827461 0.887253 26 1 0 -4.743834 1.827465 -0.887149 27 1 0 6.900922 -0.534478 -0.000753 28 1 0 5.897629 -1.681061 0.889132 29 1 0 5.896717 -1.682259 -0.888037 30 1 0 6.237343 1.494706 -0.000062 31 1 0 4.743824 1.827471 -0.887223 32 1 0 4.743865 1.827455 0.887179 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7687350 0.1630668 0.1569208 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -15.71586 -15.71586 -11.42258 -11.42258 -11.38396 Alpha occ. eigenvalues -- -11.38396 -11.36672 -11.36672 -11.36362 -11.36362 Alpha occ. eigenvalues -- -11.32439 -11.32439 -11.32051 -1.40547 -1.40543 Alpha occ. eigenvalues -- -1.24074 -1.19924 -1.14015 -1.10066 -1.10066 Alpha occ. eigenvalues -- -1.08439 -1.03509 -0.96200 -0.89741 -0.88945 Alpha occ. eigenvalues -- -0.88302 -0.81877 -0.81245 -0.78832 -0.78068 Alpha occ. eigenvalues -- -0.76380 -0.76373 -0.72286 -0.71849 -0.68599 Alpha occ. eigenvalues -- -0.68597 -0.68458 -0.68183 -0.66963 -0.66628 Alpha occ. eigenvalues -- -0.66020 -0.65063 -0.63737 -0.62857 -0.60733 Alpha occ. eigenvalues -- -0.58572 -0.54278 -0.47245 -0.37264 Alpha virt. eigenvalues -- -0.07664 0.03943 0.10827 0.12149 0.12257 Alpha virt. eigenvalues -- 0.12460 0.13864 0.15849 0.16000 0.16401 Alpha virt. eigenvalues -- 0.17311 0.17425 0.18996 0.19159 0.20708 Alpha virt. eigenvalues -- 0.22094 0.22278 0.22364 0.22904 0.22990 Alpha virt. eigenvalues -- 0.23066 0.23883 0.24379 0.25531 0.25860 Alpha virt. eigenvalues -- 0.33417 0.33800 0.36661 0.38201 0.40796 Alpha virt. eigenvalues -- 0.42685 0.45392 0.47045 0.49853 0.56707 Alpha virt. eigenvalues -- 0.59188 0.64926 0.64994 0.65651 0.67215 Alpha virt. eigenvalues -- 0.69479 0.69823 0.70237 0.71290 0.72574 Alpha virt. eigenvalues -- 0.73398 0.73920 0.75530 0.76220 0.76869 Alpha virt. eigenvalues -- 0.77461 0.78468 0.78481 0.83069 0.83308 Alpha virt. eigenvalues -- 0.83510 0.84424 0.90005 0.90006 0.90469 Alpha virt. eigenvalues -- 0.92641 0.97387 0.97722 0.98515 0.98690 Alpha virt. eigenvalues -- 0.99163 0.99711 0.99715 1.00747 1.02034 Alpha virt. eigenvalues -- 1.02296 1.02412 1.02508 1.02885 1.02945 Alpha virt. eigenvalues -- 1.03941 1.05572 1.06990 1.09198 1.09392 Alpha virt. eigenvalues -- 1.09604 1.09842 1.13517 1.13697 1.14657 Alpha virt. eigenvalues -- 1.15051 1.18652 1.20114 1.24397 1.24846 Alpha virt. eigenvalues -- 1.26741 1.27053 1.30756 1.36599 1.37741 Alpha virt. eigenvalues -- 1.37914 1.43685 1.44332 1.45063 1.45334 Alpha virt. eigenvalues -- 1.45789 1.47427 1.47847 1.49217 1.53918 Alpha virt. eigenvalues -- 1.54915 1.55067 1.58027 1.58113 1.60467 Alpha virt. eigenvalues -- 1.61050 1.66608 1.69484 1.74136 1.77227 Alpha virt. eigenvalues -- 1.81099 1.87143 1.87163 1.87481 1.87690 Alpha virt. eigenvalues -- 2.01158 2.02392 2.03391 2.04790 2.05233 Alpha virt. eigenvalues -- 2.05701 2.08302 2.10093 2.11077 2.11414 Alpha virt. eigenvalues -- 2.14816 2.14896 2.14935 2.17277 2.17774 Alpha virt. eigenvalues -- 2.18968 2.20987 2.21518 2.21938 2.21945 Alpha virt. eigenvalues -- 2.22205 2.22210 2.24810 2.26128 2.28630 Alpha virt. eigenvalues -- 2.28709 2.29699 2.30834 2.32479 2.33450 Alpha virt. eigenvalues -- 2.34216 2.35820 2.36853 2.38265 2.38488 Alpha virt. eigenvalues -- 2.41315 2.41426 2.43562 2.46108 2.49060 Alpha virt. eigenvalues -- 2.50308 2.55875 2.56061 2.56786 2.56931 Alpha virt. eigenvalues -- 2.59233 2.60898 2.63743 2.65437 2.67070 Alpha virt. eigenvalues -- 2.71761 2.72787 2.73582 2.76656 2.77916 Alpha virt. eigenvalues -- 2.78297 2.78851 2.79658 2.82834 2.83449 Alpha virt. eigenvalues -- 2.84354 2.85326 2.87040 2.87391 2.90407 Alpha virt. eigenvalues -- 2.92071 2.92260 2.92301 2.92904 2.96793 Alpha virt. eigenvalues -- 2.97086 3.01097 3.01533 3.02253 3.02950 Alpha virt. eigenvalues -- 3.02951 3.05699 3.10182 3.10617 3.13289 Alpha virt. eigenvalues -- 3.14448 3.14452 3.19940 3.21784 3.21892 Alpha virt. eigenvalues -- 3.35116 3.35147 3.36933 3.37251 3.44645 Alpha virt. eigenvalues -- 3.44784 3.47381 3.47470 3.61352 3.63051 Alpha virt. eigenvalues -- 3.66454 3.67034 3.67036 3.68752 3.68754 Alpha virt. eigenvalues -- 3.69950 3.69963 3.72048 3.78443 3.81639 Alpha virt. eigenvalues -- 3.85859 3.92969 3.95139 4.26957 4.28607 Alpha virt. eigenvalues -- 4.33193 4.33228 4.35327 4.39378 4.53481 Alpha virt. eigenvalues -- 4.65700 4.67973 4.68617 4.76668 4.86707 Alpha virt. eigenvalues -- 4.95545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.531314 0.553410 -0.047182 0.001012 -0.000084 0.000001 2 C 0.553410 4.986542 0.511914 -0.060040 0.001308 -0.000028 3 C -0.047182 0.511914 4.727272 0.531190 -0.049007 0.001308 4 C 0.001012 -0.060040 0.531190 4.938724 0.531190 -0.060040 5 C -0.000084 0.001308 -0.049007 0.531190 4.727272 0.511914 6 C 0.000001 -0.000028 0.001308 -0.060040 0.511914 4.986542 7 C 0.000000 0.000001 -0.000084 0.001012 -0.047182 0.553410 8 N 0.389560 -0.054879 0.000932 -0.000033 0.000000 0.000000 9 N 0.000000 0.000000 0.000000 -0.000033 0.000932 -0.054879 10 C -0.043306 0.001201 -0.000052 0.000000 0.000000 0.000000 11 C -0.047733 -0.004182 -0.000043 0.000001 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 -0.000052 0.001201 13 C 0.000000 0.000000 0.000000 0.000001 -0.000043 -0.004182 14 H 0.409617 -0.035789 -0.000711 0.000070 0.000000 0.000000 15 H -0.029238 0.410002 -0.027611 -0.002032 0.000076 0.000001 16 H -0.001786 -0.038697 0.400626 -0.034441 -0.002259 0.000092 17 H 0.000097 -0.002172 -0.033289 0.411502 -0.033289 -0.002172 18 H 0.000001 0.000092 -0.002259 -0.034441 0.400626 -0.038697 19 H 0.000000 0.000001 0.000076 -0.002032 -0.027611 0.410002 20 H 0.000000 0.000000 0.000000 0.000070 -0.000711 -0.035789 21 H 0.003150 -0.000048 0.000001 0.000000 0.000000 0.000000 22 H -0.003588 0.000111 0.000004 0.000000 0.000000 0.000000 23 H -0.003590 0.000112 0.000004 0.000000 0.000000 0.000000 24 H 0.003074 0.000163 0.000000 0.000000 0.000000 0.000000 25 H -0.002490 0.001477 0.000019 -0.000007 0.000000 0.000000 26 H -0.002491 0.001477 0.000019 -0.000007 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000048 28 H 0.000000 0.000000 0.000000 0.000000 0.000004 0.000111 29 H 0.000000 0.000000 0.000000 0.000000 0.000004 0.000112 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000163 31 H 0.000000 0.000000 0.000000 -0.000007 0.000019 0.001477 32 H 0.000000 0.000000 0.000000 -0.000007 0.000019 0.001477 7 8 9 10 11 12 1 C 0.000000 0.389560 0.000000 -0.043306 -0.047733 0.000000 2 C 0.000001 -0.054879 0.000000 0.001201 -0.004182 0.000000 3 C -0.000084 0.000932 0.000000 -0.000052 -0.000043 0.000000 4 C 0.001012 -0.000033 -0.000033 0.000000 0.000001 0.000000 5 C -0.047182 0.000000 0.000932 0.000000 0.000000 -0.000052 6 C 0.553410 0.000000 -0.054879 0.000000 0.000000 0.001201 7 C 4.531314 0.000000 0.389559 0.000000 0.000000 -0.043306 8 N 0.000000 7.142413 0.000000 0.221596 0.225818 0.000000 9 N 0.389559 0.000000 7.142413 0.000000 0.000000 0.221596 10 C 0.000000 0.221596 0.000000 4.744112 -0.030133 0.000000 11 C 0.000000 0.225818 0.000000 -0.030133 4.746755 0.000000 12 C -0.043306 0.000000 0.221596 0.000000 0.000000 4.744112 13 C -0.047733 0.000000 0.225818 0.000000 0.000000 -0.030133 14 H 0.000000 -0.036590 0.000000 -0.001861 0.002313 0.000000 15 H 0.000000 -0.002344 0.000000 -0.000046 0.000397 0.000000 16 H 0.000001 0.000045 0.000000 -0.000009 0.000004 0.000000 17 H 0.000097 0.000000 0.000000 0.000000 -0.000002 0.000000 18 H -0.001786 0.000000 0.000045 0.000000 0.000000 -0.000009 19 H -0.029238 0.000000 -0.002344 0.000000 0.000000 -0.000046 20 H 0.409617 0.000000 -0.036590 0.000000 0.000000 -0.001861 21 H 0.000000 -0.032156 0.000000 0.414578 -0.005535 0.000000 22 H 0.000000 -0.042549 0.000000 0.411096 0.001928 0.000000 23 H 0.000000 -0.042536 0.000000 0.411101 0.001930 0.000000 24 H 0.000000 -0.032337 0.000000 -0.005935 0.414047 0.000000 25 H 0.000000 -0.044570 0.000000 0.002000 0.410227 0.000000 26 H 0.000000 -0.044572 0.000000 0.002000 0.410226 0.000000 27 H 0.003150 0.000000 -0.032156 0.000000 0.000000 0.414578 28 H -0.003588 0.000000 -0.042549 0.000000 0.000000 0.411096 29 H -0.003590 0.000000 -0.042536 0.000000 0.000000 0.411101 30 H 0.003074 0.000000 -0.032337 0.000000 0.000000 -0.005935 31 H -0.002490 0.000000 -0.044570 0.000000 0.000000 0.002000 32 H -0.002491 0.000000 -0.044573 0.000000 0.000000 0.002000 13 14 15 16 17 18 1 C 0.000000 0.409617 -0.029238 -0.001786 0.000097 0.000001 2 C 0.000000 -0.035789 0.410002 -0.038697 -0.002172 0.000092 3 C 0.000000 -0.000711 -0.027611 0.400626 -0.033289 -0.002259 4 C 0.000001 0.000070 -0.002032 -0.034441 0.411502 -0.034441 5 C -0.000043 0.000000 0.000076 -0.002259 -0.033289 0.400626 6 C -0.004182 0.000000 0.000001 0.000092 -0.002172 -0.038697 7 C -0.047733 0.000000 0.000000 0.000001 0.000097 -0.001786 8 N 0.000000 -0.036590 -0.002344 0.000045 0.000000 0.000000 9 N 0.225818 0.000000 0.000000 0.000000 0.000000 0.000045 10 C 0.000000 -0.001861 -0.000046 -0.000009 0.000000 0.000000 11 C 0.000000 0.002313 0.000397 0.000004 -0.000002 0.000000 12 C -0.030133 0.000000 0.000000 0.000000 0.000000 -0.000009 13 C 4.746755 0.000000 0.000000 0.000000 -0.000002 0.000004 14 H 0.000000 0.476099 0.002328 0.003263 0.000006 -0.000001 15 H 0.000000 0.002328 0.485760 0.002683 0.002116 0.000006 16 H 0.000000 0.003263 0.002683 0.506569 0.002844 0.003275 17 H -0.000002 0.000006 0.002116 0.002844 0.499297 0.002844 18 H 0.000004 -0.000001 0.000006 0.003275 0.002844 0.506568 19 H 0.000397 0.000000 0.000000 0.000006 0.002116 0.002683 20 H 0.002313 0.000000 0.000000 -0.000001 0.000006 0.003263 21 H 0.000000 0.000058 0.000005 0.000000 0.000000 0.000000 22 H 0.000000 0.000508 -0.000002 0.000000 0.000000 0.000000 23 H 0.000000 0.000509 -0.000002 0.000000 0.000000 0.000000 24 H 0.000000 -0.000083 0.000103 0.000000 0.000000 0.000000 25 H 0.000000 -0.000050 -0.000789 -0.000002 -0.000001 0.000000 26 H 0.000000 -0.000050 -0.000789 -0.000002 -0.000001 0.000000 27 H -0.005535 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.001928 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.001930 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.414047 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.410227 0.000000 0.000000 0.000000 -0.000001 -0.000002 32 H 0.410226 0.000000 0.000000 0.000000 -0.000001 -0.000002 19 20 21 22 23 24 1 C 0.000000 0.000000 0.003150 -0.003588 -0.003590 0.003074 2 C 0.000001 0.000000 -0.000048 0.000111 0.000112 0.000163 3 C 0.000076 0.000000 0.000001 0.000004 0.000004 0.000000 4 C -0.002032 0.000070 0.000000 0.000000 0.000000 0.000000 5 C -0.027611 -0.000711 0.000000 0.000000 0.000000 0.000000 6 C 0.410002 -0.035789 0.000000 0.000000 0.000000 0.000000 7 C -0.029238 0.409617 0.000000 0.000000 0.000000 0.000000 8 N 0.000000 0.000000 -0.032156 -0.042549 -0.042536 -0.032337 9 N -0.002344 -0.036590 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.414578 0.411096 0.411101 -0.005935 11 C 0.000000 0.000000 -0.005535 0.001928 0.001930 0.414047 12 C -0.000046 -0.001861 0.000000 0.000000 0.000000 0.000000 13 C 0.000397 0.002313 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000058 0.000508 0.000509 -0.000083 15 H 0.000000 0.000000 0.000005 -0.000002 -0.000002 0.000103 16 H 0.000006 -0.000001 0.000000 0.000000 0.000000 0.000000 17 H 0.002116 0.000006 0.000000 0.000000 0.000000 0.000000 18 H 0.002683 0.003263 0.000000 0.000000 0.000000 0.000000 19 H 0.485760 0.002328 0.000000 0.000000 0.000000 0.000000 20 H 0.002328 0.476099 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.507296 -0.023997 -0.023981 0.000944 22 H 0.000000 0.000000 -0.023997 0.535264 -0.033205 0.000172 23 H 0.000000 0.000000 -0.023981 -0.033205 0.535242 0.000172 24 H 0.000000 0.000000 0.000944 0.000172 0.000172 0.510007 25 H 0.000000 0.000000 0.000153 -0.000178 0.000140 -0.023845 26 H 0.000000 0.000000 0.000151 0.000141 -0.000178 -0.023846 27 H 0.000005 0.000058 0.000000 0.000000 0.000000 0.000000 28 H -0.000002 0.000508 0.000000 0.000000 0.000000 0.000000 29 H -0.000002 0.000509 0.000000 0.000000 0.000000 0.000000 30 H 0.000103 -0.000083 0.000000 0.000000 0.000000 0.000000 31 H -0.000789 -0.000050 0.000000 0.000000 0.000000 0.000000 32 H -0.000789 -0.000050 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C -0.002490 -0.002491 0.000000 0.000000 0.000000 0.000000 2 C 0.001477 0.001477 0.000000 0.000000 0.000000 0.000000 3 C 0.000019 0.000019 0.000000 0.000000 0.000000 0.000000 4 C -0.000007 -0.000007 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000001 0.000004 0.000004 0.000000 6 C 0.000000 0.000000 -0.000048 0.000111 0.000112 0.000163 7 C 0.000000 0.000000 0.003150 -0.003588 -0.003590 0.003074 8 N -0.044570 -0.044572 0.000000 0.000000 0.000000 0.000000 9 N 0.000000 0.000000 -0.032156 -0.042549 -0.042536 -0.032337 10 C 0.002000 0.002000 0.000000 0.000000 0.000000 0.000000 11 C 0.410227 0.410226 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.414578 0.411096 0.411101 -0.005935 13 C 0.000000 0.000000 -0.005535 0.001928 0.001930 0.414047 14 H -0.000050 -0.000050 0.000000 0.000000 0.000000 0.000000 15 H -0.000789 -0.000789 0.000000 0.000000 0.000000 0.000000 16 H -0.000002 -0.000002 0.000000 0.000000 0.000000 0.000000 17 H -0.000001 -0.000001 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000005 -0.000002 -0.000002 0.000103 20 H 0.000000 0.000000 0.000058 0.000508 0.000509 -0.000083 21 H 0.000153 0.000151 0.000000 0.000000 0.000000 0.000000 22 H -0.000178 0.000141 0.000000 0.000000 0.000000 0.000000 23 H 0.000140 -0.000178 0.000000 0.000000 0.000000 0.000000 24 H -0.023845 -0.023846 0.000000 0.000000 0.000000 0.000000 25 H 0.540169 -0.036246 0.000000 0.000000 0.000000 0.000000 26 H -0.036246 0.540181 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.507296 -0.023998 -0.023980 0.000944 28 H 0.000000 0.000000 -0.023998 0.535265 -0.033205 0.000171 29 H 0.000000 0.000000 -0.023980 -0.033205 0.535242 0.000172 30 H 0.000000 0.000000 0.000944 0.000171 0.000172 0.510007 31 H 0.000000 0.000000 0.000153 -0.000178 0.000140 -0.023844 32 H 0.000000 0.000000 0.000151 0.000141 -0.000178 -0.023846 31 32 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C -0.000007 -0.000007 5 C 0.000019 0.000019 6 C 0.001477 0.001477 7 C -0.002490 -0.002491 8 N 0.000000 0.000000 9 N -0.044570 -0.044573 10 C 0.000000 0.000000 11 C 0.000000 0.000000 12 C 0.002000 0.002000 13 C 0.410227 0.410226 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 0.000000 17 H -0.000001 -0.000001 18 H -0.000002 -0.000002 19 H -0.000789 -0.000789 20 H -0.000050 -0.000050 21 H 0.000000 0.000000 22 H 0.000000 0.000000 23 H 0.000000 0.000000 24 H 0.000000 0.000000 25 H 0.000000 0.000000 26 H 0.000000 0.000000 27 H 0.000153 0.000151 28 H -0.000178 0.000141 29 H 0.000140 -0.000178 30 H -0.023844 -0.023846 31 H 0.540169 -0.036246 32 H -0.036246 0.540182 Mulliken atomic charges: 1 1 C 0.290252 2 C -0.271975 3 C -0.013128 4 C -0.221648 5 C -0.013128 6 C -0.271975 7 C 0.290252 8 N -0.647799 9 N -0.647798 10 C -0.126343 11 C -0.126019 12 C -0.126343 13 C -0.126019 14 H 0.180365 15 H 0.159374 16 H 0.157789 17 H 0.150005 18 H 0.157789 19 H 0.159374 20 H 0.180365 21 H 0.159381 22 H 0.154296 23 H 0.154282 24 H 0.157364 25 H 0.153993 26 H 0.153987 27 H 0.159381 28 H 0.154296 29 H 0.154282 30 H 0.157364 31 H 0.153993 32 H 0.153987 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.470617 2 C -0.112601 3 C 0.144662 4 C -0.071643 5 C 0.144662 6 C -0.112601 7 C 0.470617 8 N -0.647799 9 N -0.647798 10 C 0.341616 11 C 0.339326 12 C 0.341616 13 C 0.339326 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 6713.5424 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.7449 Z= 0.0000 Tot= 1.7449 Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.6117 YY= -64.3406 ZZ= -83.0742 XY= 0.0000 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 76.8794 YY= -29.0729 ZZ= -47.8065 XY= 0.0000 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -1.9935 ZZZ= 0.0002 XYY= 0.0000 XXY= -18.9897 XXZ= 0.0008 XZZ= 0.0000 YZZ= -1.6396 YYZ= -0.0001 XYZ= -0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4207.7440 YYYY= -433.1196 ZZZZ= -107.8663 XXXY= -0.0002 XXXZ= -0.0353 YYYX= 0.0000 YYYZ= 0.0002 ZZZX= 0.0223 ZZZY= 0.0000 XXYY= -1198.5909 XXZZ= -1432.6042 YYZZ= -89.9046 XXYZ= -0.0003 YYXZ= -0.0126 ZZXY= 0.0000 N-N= 7.072252920715D+02 E-N=-2.645295426741D+03 KE= 5.317395991846D+02 1\1\GINC-VIVI\FOpt\RMP2-FC\4-31G**\C11H19N2(1+)\LMC\26-Apr-2014\0\\#4- 31G** MP2 opt scf=direct\\N, N, N', N' -tetramethyl-1,7-diamino-2,4,6- heptatriene cation\\1,1\C,-0.0694494012,-0.0008209392,0.0728934255\C,- 0.1766128794,0.0001552502,1.4568346276\C,0.9730361903,-0.0000284927,2. 2393094648\C,1.0050219432,0.0008652499,3.6273389011\C,2.2048321252,0.0 005943234,4.3259840936\C,2.3344486129,0.0014192028,5.7105993712\C,3.59 79109963,0.0010255369,6.2854391477\N,-1.0708368823,-0.0008029135,-0.79 76202562\N,3.8762430503,0.0017243399,7.5827832335\C,-0.7752868218,-0.0 017902897,-2.23386717\C,-2.4526452588,0.0003673995,-0.3274347714\C,5.2 765211749,0.0009927238,8.0179569406\C,2.7969456695,0.003010407,8.56542 46727\H,0.920910582,-0.0017024408,-0.3712655212\H,-1.1454009017,0.0010 668621,1.9358465439\H,1.9305366194,-0.0009562861,1.7220237064\H,0.0714 810483,0.0018010616,4.1784223583\H,3.1203586287,-0.0003510185,3.737594 2428\H,1.4469783145,0.0023559012,6.3273643081\H,4.4652887632,0.0000540 673,5.6329473731\H,-1.7078168064,-0.0024056842,-2.7848388945\H,-0.2098 435568,0.8867075748,-2.5043061066\H,-0.2094840219,-0.890462039,-2.5029 552546\H,-3.1179170844,0.0002339805,-1.1818638068\H,-2.6458026614,-0.8 863290598,0.2739880559\H,-2.6447000022,0.8880721285,0.2728528872\H,5.3 083550799,0.0025264823,9.1006234189\H,5.7851618715,-0.8885961323,7.654 3523766\H,5.7868261269,0.8885713209,7.6517988196\H,3.2235920382,0.0034 220316,9.5607177352\H,2.1783475493,0.8904989731,8.443155505\H,2.177287 4491,-0.883901806,8.4443407191\\Version=EM64L-G09RevA.01\State=1-A\HF= -535.7721674\MP2=-537.6216915\RMSD=2.877e-09\RMSF=1.392e-05\Dipole=0.2 093892,-0.0002181,-0.1236094\PG=C01 [X(C11H19N2)]\\@ IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 0 days 2 hours 38 minutes 32.1 seconds. File lengths (MBytes): RWF= 7549 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 26 20:33:59 2014. Initial command: /usr/local/g09/l1.exe /tmp/Gau-4978.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= 6112. 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 26-Apr-2014 ****************************************** %chk=cianina 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 Sat Apr 26 20:34:00 2014, MaxMem= 0 cpu: 0.3 (Enter /usr/local/g09/l101.exe) -------------------------------------------------------------- N, N, N', N' -tetramethyl-1,7-diamino-2,4,6-heptatriene cation -------------------------------------------------------------- Redundant internal coordinates taken from checkpoint file: cianina.chk Charge = 1 Multiplicity = 1 C,0,-0.0694494012,-0.0008209392,0.0728934255 C,0,-0.1766128794,0.0001552502,1.4568346276 C,0,0.9730361903,-0.0000284927,2.2393094648 C,0,1.0050219432,0.0008652499,3.6273389011 C,0,2.2048321252,0.0005943234,4.3259840936 C,0,2.3344486129,0.0014192028,5.7105993712 C,0,3.5979109963,0.0010255369,6.2854391477 N,0,-1.0708368823,-0.0008029135,-0.7976202562 N,0,3.8762430503,0.0017243399,7.5827832335 C,0,-0.7752868218,-0.0017902897,-2.23386717 C,0,-2.4526452588,0.0003673995,-0.3274347714 C,0,5.2765211749,0.0009927238,8.0179569406 C,0,2.7969456695,0.003010407,8.5654246727 H,0,0.920910582,-0.0017024408,-0.3712655212 H,0,-1.1454009017,0.0010668621,1.9358465439 H,0,1.9305366194,-0.0009562861,1.7220237064 H,0,0.0714810483,0.0018010616,4.1784223583 H,0,3.1203586287,-0.0003510185,3.7375942428 H,0,1.4469783145,0.0023559012,6.3273643081 H,0,4.4652887632,0.0000540673,5.6329473731 H,0,-1.7078168064,-0.0024056842,-2.7848388945 H,0,-0.2098435568,0.8867075748,-2.5043061066 H,0,-0.2094840219,-0.890462039,-2.5029552546 H,0,-3.1179170844,0.0002339805,-1.1818638068 H,0,-2.6458026614,-0.8863290598,0.2739880559 H,0,-2.6447000022,0.8880721285,0.2728528872 H,0,5.3083550799,0.0025264823,9.1006234189 H,0,5.7851618715,-0.8885961323,7.6543523766 H,0,5.7868261269,0.8885713209,7.6517988196 H,0,3.2235920382,0.0034220316,9.5607177352 H,0,2.1783475493,0.8904989731,8.443155505 H,0,2.1772874491,-0.883901806,8.4443407191 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 14 14 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 12.0000000 NucSpn= 0 0 0 0 0 0 0 2 2 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -4.5500000 -4.5500000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 12 1 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 1 1 1 1 1 1 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -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 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= -1.0000000 -1.0000000 -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= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 31 32 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 Sat Apr 26 20:34:01 2014, MaxMem= 67108864 cpu: 0.3 (Enter /usr/local/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069449 -0.000821 0.072893 2 6 0 -0.176613 0.000155 1.456835 3 6 0 0.973036 -0.000028 2.239309 4 6 0 1.005022 0.000865 3.627339 5 6 0 2.204832 0.000594 4.325984 6 6 0 2.334449 0.001419 5.710599 7 6 0 3.597911 0.001026 6.285439 8 7 0 -1.070837 -0.000803 -0.797620 9 7 0 3.876243 0.001724 7.582783 10 6 0 -0.775287 -0.001790 -2.233867 11 6 0 -2.452645 0.000367 -0.327435 12 6 0 5.276521 0.000993 8.017957 13 6 0 2.796946 0.003010 8.565425 14 1 0 0.920911 -0.001702 -0.371266 15 1 0 -1.145401 0.001067 1.935847 16 1 0 1.930537 -0.000956 1.722024 17 1 0 0.071481 0.001801 4.178422 18 1 0 3.120359 -0.000351 3.737594 19 1 0 1.446978 0.002356 6.327364 20 1 0 4.465289 0.000054 5.632947 21 1 0 -1.707817 -0.002406 -2.784839 22 1 0 -0.209844 0.886708 -2.504306 23 1 0 -0.209484 -0.890462 -2.502955 24 1 0 -3.117917 0.000234 -1.181864 25 1 0 -2.645803 -0.886329 0.273988 26 1 0 -2.644700 0.888072 0.272853 27 1 0 5.308355 0.002526 9.100623 28 1 0 5.785162 -0.888596 7.654352 29 1 0 5.786826 0.888571 7.651799 30 1 0 3.223592 0.003422 9.560718 31 1 0 2.178348 0.890499 8.443156 32 1 0 2.177287 -0.883902 8.444341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388084 0.000000 3 C 2.404191 1.390669 0.000000 4 C 3.713297 2.471305 1.388398 0.000000 5 C 4.822980 3.728713 2.423125 1.388398 0.000000 6 C 6.128822 4.939630 3.728713 2.471305 1.390669 7 C 7.214240 6.128821 4.822980 3.713296 2.404191 8 N 1.326865 2.425326 3.660650 4.887684 6.081228 9 N 8.483333 7.345263 6.081227 4.887684 3.660650 10 C 2.412333 3.738943 4.802702 6.125622 7.205051 11 C 2.416586 2.892048 4.280592 5.253161 6.583799 12 C 9.576191 8.531412 7.205050 6.125621 4.802701 13 C 8.963221 7.705460 6.583797 5.253160 4.280591 14 H 1.085399 2.132255 2.611096 3.999490 4.869560 15 H 2.151341 1.080742 2.140062 2.735958 4.115437 16 H 2.592214 2.123772 1.088298 2.118208 2.618368 17 H 4.107948 2.732873 2.138449 1.084063 2.138449 18 H 4.858488 4.008976 2.618368 2.118208 1.088298 19 H 6.435679 5.134015 4.115437 2.735958 2.140063 20 H 7.174821 6.243971 4.869559 3.999489 2.611095 21 H 3.294068 4.509588 5.694651 6.962437 8.116196 22 H 2.729354 4.059275 4.968641 6.313294 7.298542 23 H 2.728748 4.058844 4.967927 6.312685 7.297761 24 H 3.296600 3.951455 5.332947 6.334592 7.659507 25 H 2.731695 2.877825 4.212364 5.035930 6.382316 26 H 2.731672 2.877788 4.212326 5.035889 6.382276 27 H 10.508125 9.408102 8.116195 6.962437 5.694650 28 H 9.619934 8.645338 7.298548 6.313297 4.968647 29 H 9.619085 8.644621 7.297755 6.312682 4.967920 30 H 10.043055 8.788306 7.659506 6.334591 5.332946 31 H 8.712539 7.426118 6.382282 5.035894 4.212331 32 H 8.712565 7.426146 6.382309 5.035924 4.212357 6 7 8 9 10 6 C 0.000000 7 C 1.388084 0.000000 8 N 7.345264 8.483333 0.000000 9 N 2.425325 1.326865 9.731638 0.000000 10 C 8.531413 9.576192 1.466341 10.862935 0.000000 11 C 7.705461 8.963221 1.459613 10.130468 2.539295 12 C 3.738942 2.412333 10.862935 1.466341 11.904801 13 C 2.892047 2.416585 10.130467 1.459613 11.374778 14 H 6.243971 7.174821 2.036869 8.485334 2.519200 15 H 5.134015 6.435679 2.734484 7.556772 4.186109 16 H 4.008976 4.858488 3.918782 6.175296 4.792761 17 H 2.732872 4.107947 5.105477 5.105476 6.467958 18 H 2.123772 2.592214 6.175297 3.918781 7.129825 19 H 1.080742 2.151342 7.556772 2.734484 8.844951 20 H 2.132255 1.085399 8.485334 2.036870 9.452534 21 H 9.408103 10.508126 2.086812 11.775794 1.083135 22 H 8.645336 9.619930 2.107549 10.919188 1.087332 23 H 8.644624 9.619090 2.107508 10.918392 1.087326 24 H 8.788307 10.043055 2.082830 11.213265 2.568002 25 H 7.426153 8.712572 2.100718 9.835863 3.251242 26 H 7.426113 8.712533 2.100728 9.835822 3.251185 27 H 4.509588 3.294068 11.775794 2.086812 12.863957 28 H 4.059276 2.729362 10.919191 2.107549 11.899697 29 H 4.058843 2.728741 10.918389 2.107508 11.898759 30 H 3.951454 3.296600 11.213265 2.082830 12.454047 31 H 2.877793 2.731678 9.835830 2.100717 11.113908 32 H 2.877818 2.731689 9.835854 2.100730 11.113952 11 12 13 14 15 11 C 0.000000 12 C 11.374778 0.000000 13 C 10.326721 2.539295 0.000000 14 H 3.373841 9.452534 9.131482 0.000000 15 H 2.613681 8.844951 7.713197 3.097163 0.000000 16 H 4.838653 7.129824 6.898030 2.324049 3.083361 17 H 5.164684 6.467957 5.164683 4.628305 2.551460 18 H 6.898031 4.792759 4.838652 4.660504 4.630659 19 H 7.713198 4.186108 2.613681 6.719256 5.099594 20 H 9.131482 2.519200 3.373841 6.972316 6.719255 21 H 2.567803 12.863957 12.211527 3.568689 4.754071 22 H 3.248773 11.899694 11.504810 2.572497 4.623265 23 H 3.249344 11.898762 11.504171 2.571339 4.623173 24 H 1.082883 12.454047 11.401546 4.119369 3.689301 25 H 1.088692 11.113938 9.958030 3.731000 2.408412 26 H 1.088692 11.113923 9.957991 3.730974 2.408365 27 H 12.211528 1.083135 2.567804 10.438696 9.642873 28 H 11.504810 1.087333 3.248761 9.426456 9.029148 29 H 11.504172 1.087326 3.249356 9.425459 9.028596 30 H 11.401545 2.568002 1.082883 10.195423 8.787876 31 H 9.957996 3.251261 1.088692 8.948251 7.360942 32 H 9.958025 3.251168 1.088692 8.948278 7.360973 16 17 18 19 20 16 H 0.000000 17 H 3.080583 0.000000 18 H 2.340556 3.080583 0.000000 19 H 4.630659 2.551459 3.083361 0.000000 20 H 4.660504 4.628303 2.324048 3.097163 0.000000 21 H 5.792187 7.186997 8.115012 9.642873 10.438696 22 H 4.819859 6.746930 7.130108 9.029149 9.426447 23 H 4.818854 6.746546 7.129138 9.028595 9.425467 24 H 5.824041 6.237382 7.944630 8.787877 10.195424 25 H 4.880940 4.839113 6.784552 7.360977 8.948281 26 H 4.880907 4.839069 6.784514 7.360940 8.948247 27 H 8.115011 7.186996 5.792186 4.754072 3.568689 28 H 7.130117 6.746929 4.819870 4.623260 2.572517 29 H 7.129128 6.746545 4.818841 4.623179 2.571320 30 H 7.944629 6.237380 5.824040 3.689300 4.119369 31 H 6.784520 4.839072 4.880912 2.408375 3.730987 32 H 6.784543 4.839106 4.880933 2.408401 3.730987 21 22 23 24 25 21 H 0.000000 22 H 1.764411 0.000000 23 H 1.764399 1.777170 0.000000 24 H 2.134928 3.315355 3.316264 0.000000 25 H 3.319271 4.098350 3.694195 1.768726 0.000000 26 H 3.319666 3.693391 4.098606 1.768726 1.774402 27 H 13.801844 12.880477 12.879713 13.294044 11.915040 28 H 12.880480 11.928543 11.794350 12.575116 11.204952 29 H 12.879710 11.794343 11.926430 12.574466 11.344232 30 H 13.294044 12.575113 12.574468 12.474687 11.022014 31 H 11.915008 11.204927 11.344201 11.021977 9.652194 32 H 11.914930 11.344881 11.204464 11.022010 9.487722 26 27 28 29 30 26 H 0.000000 27 H 11.914899 0.000000 28 H 11.344852 1.764410 0.000000 29 H 11.204440 1.764399 1.777170 0.000000 30 H 11.021973 2.134930 3.315353 3.316267 0.000000 31 H 9.487657 3.319293 4.098353 3.694234 1.768725 32 H 9.652185 3.319646 3.693354 4.098604 1.768727 31 32 31 H 0.000000 32 H 1.774401 0.000000 Stoichiometry C11H19N2(1+) Framework group C1[X(C11H19N2)] Deg. of freedom 90 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 -3.607120 -0.492629 0.000024 2 6 0 -2.469815 0.303182 0.000017 3 6 0 -1.211562 -0.289068 0.000002 4 6 0 0.000000 0.388993 -0.000006 5 6 0 1.211563 -0.289068 -0.000020 6 6 0 2.469815 0.303183 -0.000022 7 6 0 3.607120 -0.492629 -0.000033 8 7 0 -4.865819 -0.072809 0.000056 9 7 0 4.865819 -0.072809 -0.000057 10 6 0 -5.952401 -1.057439 -0.000075 11 6 0 -5.163361 1.356155 0.000045 12 6 0 5.952400 -1.057439 0.000095 13 6 0 5.163360 1.356155 -0.000036 14 1 0 -3.486158 -1.571266 0.000005 15 1 0 -2.549797 1.380961 0.000015 16 1 0 -1.170278 -1.376582 0.000002 17 1 0 0.000001 1.473056 -0.000007 18 1 0 1.170278 -1.376582 -0.000023 19 1 0 2.549797 1.380961 -0.000009 20 1 0 3.486158 -1.571266 -0.000022 21 1 0 -6.900922 -0.534478 0.000756 22 1 0 -5.897626 -1.681082 -0.889098 23 1 0 -5.896720 -1.682238 0.888072 24 1 0 -6.237344 1.494705 0.000032 25 1 0 -4.743857 1.827461 0.887253 26 1 0 -4.743834 1.827465 -0.887149 27 1 0 6.900922 -0.534478 -0.000753 28 1 0 5.897629 -1.681061 0.889132 29 1 0 5.896717 -1.682259 -0.888037 30 1 0 6.237343 1.494706 -0.000062 31 1 0 4.743824 1.827471 -0.887223 32 1 0 4.743865 1.827455 0.887179 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7687350 0.1630668 0.1569208 Leave Link 202 at Sat Apr 26 20:34:01 2014, MaxMem= 67108864 cpu: 0.1 (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 290 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. 290 basis functions, 497 primitive gaussians, 290 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 707.2252920715 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= 32 NActive= 32 NUniq= 32 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 26 20:34:01 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= 290 RedAO= T NBF= 290 NBsUse= 290 1.00D-06 NBFU= 290 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 2054 NPtTot= 262418 NUsed= 277225 NTot= 277257 NSgBfM= 281 281 281 281 281 NAtAll= 32 32. Leave Link 302 at Sat Apr 26 20:34:04 2014, MaxMem= 67108864 cpu: 2.2 (Enter /usr/local/g09/l308.exe) Leave Link 308 at Sat Apr 26 20:34:04 2014, MaxMem= 67108864 cpu: 0.2 (Enter /usr/local/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 26 20:34:04 2014, MaxMem= 67108864 cpu: 0.2 (Enter /usr/local/g09/l401.exe) Initial guess read from the checkpoint file: cianina.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) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 Sat Apr 26 20:34:06 2014, MaxMem= 67108864 cpu: 1.4 (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. 276924 words used for storage of precomputed grid. IEnd= 551313 IEndB= 551313 NGot= 67108864 MDV= 66658582 LenX= 66658582 LenY= 66574041 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= -539.181575349617 DIIS: error= 2.21D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -539.181575349617 IErMin= 1 ErrMin= 2.21D-02 ErrMax= 2.21D-02 EMaxC= 1.00D-01 BMatC= 8.14D-02 BMatP= 8.14D-02 IDIUse=3 WtCom= 7.79D-01 WtEn= 2.21D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.112 Goal= None Shift= 0.000 GapD= 0.112 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.84D-03 MaxDP=5.38D-02 OVMax= 1.35D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 6.49D-04 CP: 9.99D-01 E= -539.209832818890 Delta-E= -0.028257469272 Rises=F Damp=T DIIS: error= 1.17D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -539.209832818890 IErMin= 2 ErrMin= 1.17D-02 ErrMax= 1.17D-02 EMaxC= 1.00D-01 BMatC= 2.19D-02 BMatP= 8.14D-02 IDIUse=3 WtCom= 8.83D-01 WtEn= 1.17D-01 Coeff-Com: -0.745D+00 0.175D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.658D+00 0.166D+01 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=1.07D-03 MaxDP=2.84D-02 DE=-2.83D-02 OVMax= 5.69D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 4.24D-04 CP: 9.97D-01 1.96D+00 E= -539.233137176708 Delta-E= -0.023304357818 Rises=F Damp=F DIIS: error= 5.45D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -539.233137176708 IErMin= 3 ErrMin= 5.45D-03 ErrMax= 5.45D-03 EMaxC= 1.00D-01 BMatC= 7.94D-03 BMatP= 2.19D-02 IDIUse=3 WtCom= 9.45D-01 WtEn= 5.45D-02 Coeff-Com: -0.469D+00 0.935D+00 0.534D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.443D+00 0.884D+00 0.559D+00 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=3.43D-04 MaxDP=1.97D-02 DE=-2.33D-02 OVMax= 5.47D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.10D-04 CP: 9.96D-01 2.08D+00 5.25D-01 E= -539.239754581215 Delta-E= -0.006617404507 Rises=F Damp=F DIIS: error= 2.50D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -539.239754581215 IErMin= 4 ErrMin= 2.50D-03 ErrMax= 2.50D-03 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 7.94D-03 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.50D-02 Coeff-Com: -0.249D+00 0.483D+00 0.365D+00 0.401D+00 Coeff-En: 0.000D+00 0.000D+00 0.842D-01 0.916D+00 Coeff: -0.243D+00 0.471D+00 0.358D+00 0.414D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.22D-04 MaxDP=7.23D-03 DE=-6.62D-03 OVMax= 1.52D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 3.81D-05 CP: 9.97D-01 2.06D+00 6.03D-01 3.81D-01 E= -539.240845759746 Delta-E= -0.001091178531 Rises=F Damp=F DIIS: error= 4.15D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -539.240845759746 IErMin= 5 ErrMin= 4.15D-04 ErrMax= 4.15D-04 EMaxC= 1.00D-01 BMatC= 3.75D-05 BMatP= 1.20D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.15D-03 Coeff-Com: -0.918D-01 0.176D+00 0.158D+00 0.226D+00 0.532D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.914D-01 0.176D+00 0.157D+00 0.225D+00 0.534D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.98D-05 MaxDP=1.30D-03 DE=-1.09D-03 OVMax= 3.73D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.44D-05 CP: 9.97D-01 2.06D+00 5.98D-01 4.73D-01 7.07D-01 E= -539.240881923609 Delta-E= -0.000036163863 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -539.240881923609 IErMin= 6 ErrMin= 1.35D-04 ErrMax= 1.35D-04 EMaxC= 1.00D-01 BMatC= 4.90D-06 BMatP= 3.75D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: 0.162D-01-0.323D-01-0.337D-02 0.976D-02 0.268D+00 0.742D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.874D-01 0.913D+00 Coeff: 0.161D-01-0.323D-01-0.336D-02 0.975D-02 0.267D+00 0.742D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=5.51D-04 DE=-3.62D-05 OVMax= 1.45D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 3.08D-06 CP: 9.97D-01 2.07D+00 6.06D-01 4.72D-01 8.25D-01 CP: 7.86D-01 E= -539.240887532915 Delta-E= -0.000005609306 Rises=F Damp=F DIIS: error= 4.02D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -539.240887532915 IErMin= 7 ErrMin= 4.02D-05 ErrMax= 4.02D-05 EMaxC= 1.00D-01 BMatC= 4.17D-07 BMatP= 4.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-01-0.210D-01-0.462D-02-0.331D-02 0.118D+00 0.391D+00 Coeff-Com: 0.510D+00 Coeff: 0.106D-01-0.210D-01-0.462D-02-0.331D-02 0.118D+00 0.391D+00 Coeff: 0.510D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=1.05D-04 DE=-5.61D-06 OVMax= 2.39D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.06D-06 CP: 9.97D-01 2.07D+00 6.07D-01 4.73D-01 8.30D-01 CP: 8.21D-01 6.30D-01 E= -539.240887906987 Delta-E= -0.000000374072 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -539.240887906987 IErMin= 8 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 4.78D-08 BMatP= 4.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-02-0.503D-02-0.175D-02-0.605D-02 0.620D-03 0.486D-01 Coeff-Com: 0.238D+00 0.723D+00 Coeff: 0.257D-02-0.503D-02-0.175D-02-0.605D-02 0.620D-03 0.486D-01 Coeff: 0.238D+00 0.723D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=9.29D-07 MaxDP=2.73D-05 DE=-3.74D-07 OVMax= 7.03D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.25D-07 CP: 9.97D-01 2.07D+00 6.07D-01 4.72D-01 8.38D-01 CP: 8.31D-01 7.22D-01 7.88D-01 E= -539.240887953658 Delta-E= -0.000000046671 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -539.240887953658 IErMin= 9 ErrMin= 1.66D-06 ErrMax= 1.66D-06 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 4.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.437D-03-0.842D-03-0.324D-03-0.194D-02-0.582D-02 0.218D-02 Coeff-Com: 0.621D-01 0.228D+00 0.717D+00 Coeff: 0.437D-03-0.842D-03-0.324D-03-0.194D-02-0.582D-02 0.218D-02 Coeff: 0.621D-01 0.228D+00 0.717D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=4.70D-06 DE=-4.67D-08 OVMax= 1.82D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.78D-08 CP: 9.97D-01 2.07D+00 6.07D-01 4.72D-01 8.37D-01 CP: 8.35D-01 7.31D-01 8.15D-01 8.44D-01 E= -539.240887954661 Delta-E= -0.000000001003 Rises=F Damp=F DIIS: error= 5.88D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -539.240887954661 IErMin=10 ErrMin= 5.88D-07 ErrMax= 5.88D-07 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 1.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.955D-04 0.194D-03 0.562D-04-0.238D-03-0.318D-02-0.461D-02 Coeff-Com: 0.273D-02 0.174D-01 0.322D+00 0.666D+00 Coeff: -0.955D-04 0.194D-03 0.562D-04-0.238D-03-0.318D-02-0.461D-02 Coeff: 0.273D-02 0.174D-01 0.322D+00 0.666D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=4.44D-08 MaxDP=1.58D-06 DE=-1.00D-09 OVMax= 2.60D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 9.97D-01 2.07D+00 6.07D-01 4.72D-01 8.38D-01 CP: 8.36D-01 7.34D-01 8.18D-01 8.99D-01 7.57D-01 E= -539.240887954819 Delta-E= -0.000000000157 Rises=F Damp=F DIIS: error= 6.77D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -539.240887954819 IErMin=11 ErrMin= 6.77D-08 ErrMax= 6.77D-08 EMaxC= 1.00D-01 BMatC= 1.59D-12 BMatP= 1.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-04 0.629D-04 0.190D-04 0.688D-05-0.578D-03-0.991D-03 Coeff-Com: -0.631D-03-0.343D-02 0.553D-01 0.147D+00 0.803D+00 Coeff: -0.315D-04 0.629D-04 0.190D-04 0.688D-05-0.578D-03-0.991D-03 Coeff: -0.631D-03-0.343D-02 0.553D-01 0.147D+00 0.803D+00 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=5.75D-09 MaxDP=1.63D-07 DE=-1.57D-10 OVMax= 4.89D-07 SCF Done: E(RPBE1PBE) = -539.240887955 A.U. after 11 cycles Convg = 0.5750D-08 -V/T = 2.0089 KE= 5.344861353661D+02 PE=-2.650298517981D+03 EE= 8.693462025882D+02 Leave Link 502 at Sat Apr 26 20:42:33 2014, MaxMem= 67108864 cpu: 503.6 (Enter /usr/local/g09/l801.exe) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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 7.44D-05 Largest core mixing into a valence orbital is 1.46D-05 Range of M.O.s used for correlation: 14 290 NBasis= 290 NAE= 49 NBE= 49 NFC= 13 NFV= 0 NROrb= 277 NOA= 36 NOB= 36 NVA= 241 NVB= 241 Leave Link 801 at Sat Apr 26 20:42:34 2014, MaxMem= 67108864 cpu: 0.6 (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 2687000000 words for in-memory AO integral storage. Making orbital integer symmetry assigments: Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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: 17352 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 3 New state 5 was old state 8 New state 6 was old state 5 New state 7 was old state 9 No map to state 8 New state 9 was old state 6 No map to state 10 Excitation Energies [eV] at current iteration: Root 1 : 3.797779759783432 Root 2 : 4.965009583152532 Root 3 : 6.173957117466091 Root 4 : 6.515317359617533 Root 5 : 6.597338468656002 Root 6 : 6.648205528553876 Root 7 : 6.886757119085969 Root 8 : 7.007906742789598 Root 9 : 7.106751830362579 Root 10 : 7.180223228895692 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 0.040835648469457 Root 2 not converged, maximum delta is 0.057576148585219 New state 3 was old state 4 Root 3 not converged, maximum delta is 0.129725857373968 New state 4 was old state 3 Root 4 not converged, maximum delta is 0.150863210842009 New state 5 was old state 6 Root 5 not converged, maximum delta is 0.123285563731412 New state 6 was old state 5 Root 6 not converged, maximum delta is 0.048762105860816 New state 7 was old state 9 Root 7 not converged, maximum delta is 0.116134406423654 New state 8 was old state 7 Root 8 not converged, maximum delta is 0.040969166727945 New state 9 was old state 8 Root 9 not converged, maximum delta is 0.047451952261597 Root 10 not converged, maximum delta is 0.022678970935512 Excitation Energies [eV] at current iteration: Root 1 : 3.249333992979519 Change is -0.548445766803913 Root 2 : 4.649285175700216 Change is -0.315724407452316 Root 3 : 5.563404170421316 Change is -0.951913189196217 Root 4 : 5.922177448273180 Change is -0.251779669192910 Root 5 : 6.524261267354873 Change is -0.123944261199004 Root 6 : 6.537151433985863 Change is -0.060187034670139 Root 7 : 6.788561900560908 Change is -0.318189929801671 Root 8 : 6.847855539673366 Change is -0.038901579412603 Root 9 : 6.951768775807474 Change is -0.056137966982124 Root 10 : 7.151353314545880 Change is -0.028869914349812 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 0.007501159540625 Root 2 not converged, maximum delta is 0.007461871582638 Root 3 not converged, maximum delta is 0.013601157464408 Root 4 not converged, maximum delta is 0.014231527661046 Root 5 not converged, maximum delta is 0.005659737278187 Root 6 not converged, maximum delta is 0.002984735741897 Root 7 not converged, maximum delta is 0.023044429867135 Root 8 not converged, maximum delta is 0.003130724046321 Root 9 not converged, maximum delta is 0.003317663783757 Root 10 not converged, maximum delta is 0.002677437196134 Excitation Energies [eV] at current iteration: Root 1 : 3.226414803129575 Change is -0.022919189849945 Root 2 : 4.643203931878498 Change is -0.006081243821718 Root 3 : 5.515130427054151 Change is -0.048273743367164 Root 4 : 5.911989892460210 Change is -0.010187555812970 Root 5 : 6.521909071585421 Change is -0.002352195769451 Root 6 : 6.535845502378736 Change is -0.001305931607127 Root 7 : 6.774074310825768 Change is -0.014487589735140 Root 8 : 6.846878408439275 Change is -0.000977131234091 Root 9 : 6.949853785071985 Change is -0.001914990735488 Root 10 : 7.150045636704416 Change is -0.001307677841465 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 not converged, maximum delta is 0.001129678517475 Root 2 has converged. Root 3 not converged, maximum delta is 0.002535505669048 Root 4 not converged, maximum delta is 0.001131100228763 Root 5 not converged, maximum delta is 0.001848081282739 Root 6 has converged. Root 7 not converged, maximum delta is 0.003255824023912 Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 3.225226640904238 Change is -0.001188162225337 Root 2 : 4.642671005611664 Change is -0.000532926266833 Root 3 : 5.510596210144075 Change is -0.004534216910077 Root 4 : 5.911348578847611 Change is -0.000641313612599 Root 5 : 6.521603514385859 Change is -0.000305557199562 Root 6 : 6.535753856236502 Change is -0.000091646142234 Root 7 : 6.772839057530819 Change is -0.001235253294949 Root 8 : 6.846806116209839 Change is -0.000072292229436 Root 9 : 6.949730303736057 Change is -0.000123481335928 Root 10 : 7.149903893003974 Change is -0.000141743700441 Iteration 5 Dimension 110 NMult 110 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 10. CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 10. CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10. 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 : 3.225188425504237 Change is -0.000038215400000 Root 2 : 4.642664725660557 Change is -0.000006279951107 Root 3 : 5.510423435980853 Change is -0.000172774163222 Root 4 : 5.911326448458432 Change is -0.000022130389179 Root 5 : 6.521585188903487 Change is -0.000018325482373 Root 6 : 6.535753856137528 Change is -0.000000000098974 Root 7 : 6.772752679266555 Change is -0.000086378264265 Root 8 : 6.846806115983651 Change is -0.000000000226188 Root 9 : 6.949730303612227 Change is -0.000000000123831 Root 10 : 7.149903892768149 Change is -0.000000000235825 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 4.8336 0.0000 0.0001 23.3635 1.8461 2 0.0000 -0.3562 0.0000 0.1269 0.0144 3 0.0000 -0.1857 0.0000 0.0345 0.0047 4 -0.1731 0.0000 -0.0001 0.0300 0.0043 5 -0.0772 0.0000 0.0000 0.0060 0.0010 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 -0.1386 0.0000 0.0192 0.0032 8 0.0000 0.0000 0.0007 0.0000 0.0000 9 0.0000 0.0000 -0.0098 0.0001 0.0000 10 0.0000 0.0001 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.5513 0.0000 0.0000 0.3039 1.7093 2 0.0000 0.0615 0.0000 0.0038 0.0148 3 0.0000 0.0358 0.0000 0.0013 0.0042 4 0.0409 0.0000 0.0000 0.0017 0.0051 5 0.0243 0.0000 0.0000 0.0006 0.0016 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0368 0.0000 0.0014 0.0036 8 0.0000 0.0000 0.0048 0.0000 0.0001 9 0.0000 0.0000 0.0066 0.0000 0.0001 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 -0.1064 2 0.0000 -0.0001 0.0000 3 0.0000 0.0003 0.0000 4 0.0000 0.0000 0.4710 5 0.0000 0.0000 -0.5248 6 0.0000 0.0250 0.0000 7 0.0000 -0.0002 0.0000 8 0.1257 0.0000 -0.0002 9 -0.1002 0.0000 0.0000 10 0.0000 0.2159 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 -0.0005 -0.0421 0.0680 0.0085 Total R(velocity) tensor for State= 1 1 2 3 1 -0.522307D-03 0.400309D-01 0.325907D+02 2 0.000000D+00 -0.421225D-01 0.144978D-02 3 -0.109056D-05 -0.112537D-03 0.680430D-01 R(velocity) tensor in inp. orien. for State= 1 1 2 3 1 -0.591155D-01 -0.165662D+02 0.393605D-01 2 -0.366927D-04 0.599574D-01 0.550520D-05 3 -0.287882D-01 -0.280663D+02 0.245564D-01 2 -0.0239 0.0000 -0.0006 -0.0081 Total R(velocity) tensor for State= 2 1 2 3 1 -0.238738D-01 -0.259502D-02 0.184428D+03 2 0.532290D-04 0.000000D+00 0.143561D-03 3 -0.193814D+01 -0.100694D-04 -0.575477D-03 R(velocity) tensor in inp. orien. for State= 2 1 2 3 1 -0.622828D-01 -0.937539D+02 0.510148D-01 2 0.985211D+00 -0.458436D-01 0.166906D+01 3 -0.107127D+00 -0.158820D+03 0.836772D-01 3 0.0389 0.0000 0.0030 0.0140 Total R(velocity) tensor for State= 3 1 2 3 1 0.388711D-01 -0.336812D-01 -0.401467D+03 2 0.214284D-02 0.000000D+00 -0.102994D-04 3 0.534881D+01 -0.178715D-04 0.302448D-02 R(velocity) tensor in inp. orien. for State= 3 1 2 3 1 0.148068D+00 0.204086D+03 -0.129223D+00 2 -0.271901D+01 0.101285D+00 -0.460618D+01 3 0.257587D+00 0.345723D+03 -0.207457D+00 4 0.0226 0.0032 0.0037 0.0098 Total R(velocity) tensor for State= 4 1 2 3 1 0.226136D-01 0.192218D-02 -0.526616D+02 2 0.000000D+00 0.315944D-02 -0.252430D-03 3 -0.159990D-05 -0.619121D-04 0.372658D-02 R(velocity) tensor in inp. orien. for State= 4 1 2 3 1 0.238590D-01 0.267703D+02 -0.844657D-02 2 -0.420515D-04 0.167900D-01 0.283591D-04 3 0.350658D-01 0.453496D+02 -0.111494D-01 5 0.0081 0.0033 0.0006 0.0040 Total R(velocity) tensor for State= 5 1 2 3 1 0.813760D-02 0.314365D-04 0.328487D+02 2 0.000000D+00 0.333183D-02 -0.534711D-04 3 0.000000D+00 0.268010D-04 0.616764D-03 R(velocity) tensor in inp. orien. for State= 5 1 2 3 1 -0.574091D-02 -0.166987D+02 0.130028D-01 2 0.169000D-04 -0.753159D-02 -0.564022D-05 3 -0.153693D-01 -0.282876D+02 0.253587D-01 6 0.0003 0.0000 0.0000 0.0001 Total R(velocity) tensor for State= 6 1 2 3 1 0.276384D-03 -0.348509D-04 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.141331D-05 -0.186581D-04 R(velocity) tensor in inp. orien. for State= 6 1 2 3 1 0.866862D-04 0.000000D+00 0.111988D-03 2 0.127435D-05 -0.186591D-04 0.000000D+00 3 0.146833D-03 0.000000D+00 0.189703D-03 7 -0.0245 0.0000 0.0010 -0.0079 Total R(velocity) tensor for State= 7 1 2 3 1 -0.245348D-01 -0.323420D-03 0.109620D+02 2 -0.153888D-03 0.000000D+00 -0.158050D-03 3 -0.171190D+01 0.253815D-04 0.982150D-03 R(velocity) tensor in inp. orien. for State= 7 1 2 3 1 -0.903208D-02 -0.557265D+01 -0.616610D-02 2 0.870260D+00 -0.131229D-02 0.147418D+01 3 -0.169311D-01 -0.943982D+01 -0.132083D-01 8 -0.0029 0.0054 0.0007 0.0010 Total R(velocity) tensor for State= 8 1 2 3 1 -0.292890D-02 -0.835367D-04 0.953939D-05 2 0.403438D-03 0.536286D-02 0.000000D+00 3 -0.210935D+00 0.000000D+00 0.688649D-03 R(velocity) tensor in inp. orien. for State= 8 1 2 3 1 0.314620D-02 -0.874715D-05 -0.383856D-02 2 0.107225D+00 0.740975D-03 0.181649D+00 3 -0.353358D-02 -0.705473D-05 -0.764568D-03 9 0.0009 0.0005 0.0016 0.0010 Total R(velocity) tensor for State= 9 1 2 3 1 0.856762D-03 -0.100881D-03 0.116510D-05 2 0.876302D-04 0.476260D-03 0.000000D+00 3 0.117364D+01 0.245623D-05 0.157886D-02 R(velocity) tensor in inp. orien. for State= 9 1 2 3 1 0.212354D-03 0.000000D+00 -0.547943D-03 2 -0.596618D+00 0.128773D-02 -0.101068D+01 3 0.653142D-03 -0.154504D-05 0.141180D-02 10 -0.0161 0.0000 -0.0047 -0.0069 Total R(velocity) tensor for State= 10 1 2 3 1 -0.160690D-01 -0.222207D-02 -0.228935D-04 2 0.000000D+00 0.000000D+00 0.000000D+00 3 -0.486920D-05 -0.640642D-04 -0.472252D-02 R(velocity) tensor in inp. orien. for State= 10 1 2 3 1 -0.317988D-02 0.566504D-05 -0.760879D-02 2 -0.571584D-04 -0.472245D-02 0.361275D-04 3 -0.538656D-02 0.177460D-04 -0.128892D-01 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 0.0206 0.0000 0.0041 0.0082 0.0000 2 0.0000 -0.0242 0.0000 -0.0081 0.0000 3 0.0000 0.0440 0.0000 0.0147 0.0000 4 0.0024 0.0000 0.0206 0.0077 0.0000 5 0.0021 0.0000 0.0052 0.0025 0.0000 6 0.0000 0.0002 0.0000 0.0001 0.0000 7 0.0000 -0.0221 0.0000 -0.0074 0.0000 8 0.0037 0.0000 0.0001 0.0013 0.0000 9 0.0017 0.0000 0.0002 0.0006 0.0000 10 0.0000 -0.0198 0.0000 -0.0066 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -2.6645 0.0000 0.0000 2.6645 1.7764 2 0.0000 -0.0219 0.0000 0.0219 0.0146 3 0.0000 -0.0066 0.0000 0.0066 0.0044 4 -0.0071 0.0000 0.0000 0.0071 0.0047 5 -0.0019 0.0000 0.0000 0.0019 0.0012 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 -0.0051 0.0000 0.0051 0.0034 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 -0.0001 0.0001 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: Singlet-A 3.2252 eV 384.42 nm f=1.8461 =0.000 49 -> 50 0.71608 49 <- 50 -0.14289 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -539.122364456 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A 4.6427 eV 267.05 nm f=0.0144 =0.000 48 -> 50 0.60260 49 -> 51 0.36871 Excited State 3: Singlet-A 5.5104 eV 225.00 nm f=0.0047 =0.000 48 -> 50 -0.36950 49 -> 51 0.60071 Excited State 4: Singlet-A 5.9113 eV 209.74 nm f=0.0043 =0.000 47 -> 50 0.67800 48 -> 51 -0.15372 49 -> 52 -0.11813 Excited State 5: Singlet-A 6.5216 eV 190.11 nm f=0.0010 =0.000 48 -> 51 -0.41486 49 -> 52 0.56501 Excited State 6: Singlet-A 6.5358 eV 189.70 nm f=0.0000 =0.000 45 -> 50 0.70027 Excited State 7: Singlet-A 6.7728 eV 183.06 nm f=0.0032 =0.000 46 -> 50 0.69512 Excited State 8: Singlet-A 6.8468 eV 181.08 nm f=0.0000 =0.000 49 -> 53 0.67216 49 -> 55 0.19571 Excited State 9: Singlet-A 6.9497 eV 178.40 nm f=0.0000 =0.000 40 -> 50 0.10242 43 -> 50 0.68785 Excited State 10: Singlet-A 7.1499 eV 173.41 nm f=0.0000 =0.000 48 -> 53 -0.11531 49 -> 54 0.68348 49 -> 57 0.11729 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 190. Leave Link 914 at Sat Apr 26 21:41:46 2014, MaxMem= 67108864 cpu: 3526.9 (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) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.58161 -14.58161 -10.41670 -10.41670 -10.38369 Alpha occ. eigenvalues -- -10.38369 -10.38276 -10.38276 -10.37914 -10.37914 Alpha occ. eigenvalues -- -10.35332 -10.35332 -10.34816 -1.12396 -1.12393 Alpha occ. eigenvalues -- -0.97425 -0.94433 -0.90077 -0.87753 -0.87752 Alpha occ. eigenvalues -- -0.85918 -0.81731 -0.75587 -0.70917 -0.70057 Alpha occ. eigenvalues -- -0.69743 -0.65631 -0.64793 -0.62743 -0.62289 Alpha occ. eigenvalues -- -0.60900 -0.60894 -0.57653 -0.56470 -0.54371 Alpha occ. eigenvalues -- -0.54369 -0.54188 -0.54093 -0.52523 -0.52159 Alpha occ. eigenvalues -- -0.51644 -0.51541 -0.49968 -0.48837 -0.48688 Alpha occ. eigenvalues -- -0.46954 -0.43532 -0.38456 -0.31256 Alpha virt. eigenvalues -- -0.19678 -0.10877 -0.04412 -0.02109 -0.01554 Alpha virt. eigenvalues -- -0.01087 -0.01028 0.00513 0.01409 0.01488 Alpha virt. eigenvalues -- 0.03397 0.03931 0.04374 0.05311 0.05550 Alpha virt. eigenvalues -- 0.05766 0.07178 0.07293 0.07359 0.07969 Alpha virt. eigenvalues -- 0.08114 0.08139 0.08459 0.10187 0.10772 Alpha virt. eigenvalues -- 0.14671 0.15477 0.17375 0.20886 0.21643 Alpha virt. eigenvalues -- 0.25107 0.27031 0.27858 0.29737 0.33651 Alpha virt. eigenvalues -- 0.36632 0.37945 0.38048 0.40194 0.40422 Alpha virt. eigenvalues -- 0.42656 0.43635 0.44679 0.44774 0.45189 Alpha virt. eigenvalues -- 0.47569 0.48034 0.48211 0.50104 0.50435 Alpha virt. eigenvalues -- 0.51553 0.51919 0.52542 0.54462 0.54910 Alpha virt. eigenvalues -- 0.55412 0.55894 0.60525 0.60544 0.60603 Alpha virt. eigenvalues -- 0.62796 0.68093 0.68099 0.70009 0.71493 Alpha virt. eigenvalues -- 0.71887 0.72344 0.72846 0.72911 0.74210 Alpha virt. eigenvalues -- 0.75925 0.75939 0.76178 0.76478 0.78330 Alpha virt. eigenvalues -- 0.79451 0.79757 0.79763 0.80990 0.81303 Alpha virt. eigenvalues -- 0.81529 0.83057 0.83768 0.83859 0.85986 Alpha virt. eigenvalues -- 0.86178 0.87979 0.90254 0.93660 0.94248 Alpha virt. eigenvalues -- 0.94483 0.96435 0.98286 1.05062 1.10515 Alpha virt. eigenvalues -- 1.11997 1.12121 1.14886 1.17264 1.18138 Alpha virt. eigenvalues -- 1.18851 1.19280 1.20175 1.20691 1.21404 Alpha virt. eigenvalues -- 1.23304 1.23588 1.23973 1.26060 1.28626 Alpha virt. eigenvalues -- 1.34358 1.34505 1.39749 1.40961 1.42884 Alpha virt. eigenvalues -- 1.44653 1.54776 1.54892 1.57812 1.57819 Alpha virt. eigenvalues -- 1.71002 1.71239 1.72037 1.73442 1.74114 Alpha virt. eigenvalues -- 1.74815 1.75629 1.78747 1.78888 1.79717 Alpha virt. eigenvalues -- 1.81102 1.81319 1.84224 1.84499 1.84672 Alpha virt. eigenvalues -- 1.85503 1.88685 1.89968 1.91900 1.92296 Alpha virt. eigenvalues -- 1.92345 1.92419 1.92443 1.94221 1.96202 Alpha virt. eigenvalues -- 1.96360 1.97772 1.99582 1.99666 2.00525 Alpha virt. eigenvalues -- 2.02477 2.03086 2.04256 2.04927 2.05411 Alpha virt. eigenvalues -- 2.09499 2.10297 2.11009 2.14625 2.15041 Alpha virt. eigenvalues -- 2.19398 2.21149 2.21724 2.21725 2.24431 Alpha virt. eigenvalues -- 2.26086 2.29408 2.31358 2.34927 2.36235 Alpha virt. eigenvalues -- 2.38569 2.40317 2.41261 2.42436 2.42608 Alpha virt. eigenvalues -- 2.45092 2.45829 2.45984 2.46807 2.51437 Alpha virt. eigenvalues -- 2.51523 2.53112 2.54007 2.54583 2.57471 Alpha virt. eigenvalues -- 2.58843 2.59805 2.60291 2.60319 2.60362 Alpha virt. eigenvalues -- 2.62252 2.67742 2.68058 2.69390 2.70644 Alpha virt. eigenvalues -- 2.70645 2.72391 2.76377 2.76926 2.78329 Alpha virt. eigenvalues -- 2.81201 2.81202 2.83487 2.87826 2.89122 Alpha virt. eigenvalues -- 3.00575 3.00896 3.01622 3.01784 3.10983 Alpha virt. eigenvalues -- 3.11075 3.13296 3.13409 3.27536 3.29022 Alpha virt. eigenvalues -- 3.32099 3.32483 3.32488 3.34149 3.34153 Alpha virt. eigenvalues -- 3.35696 3.35697 3.37371 3.43212 3.46209 Alpha virt. eigenvalues -- 3.50664 3.57335 3.59423 3.93759 3.95986 Alpha virt. eigenvalues -- 4.05319 4.06510 4.10548 4.15890 4.27691 Alpha virt. eigenvalues -- 4.36928 4.39167 4.39761 4.45041 4.55766 Alpha virt. eigenvalues -- 4.66143 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.699532 0.518938 -0.013523 0.002510 -0.000267 0.000003 2 C 0.518938 4.936397 0.502092 -0.037185 0.003036 -0.000226 3 C -0.013523 0.502092 4.796501 0.504089 -0.013327 0.003036 4 C 0.002510 -0.037185 0.504089 4.912458 0.504089 -0.037185 5 C -0.000267 0.003036 -0.013327 0.504089 4.796501 0.502092 6 C 0.000003 -0.000226 0.003036 -0.037185 0.502092 4.936398 7 C 0.000000 0.000003 -0.000267 0.002510 -0.013523 0.518939 8 N 0.386285 -0.043242 0.001648 -0.000129 0.000001 0.000000 9 N 0.000000 0.000000 0.000001 -0.000129 0.001648 -0.043242 10 C -0.044106 0.003295 -0.000072 0.000001 0.000000 0.000000 11 C -0.054400 -0.001796 0.000248 0.000001 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000001 -0.000072 0.003295 13 C 0.000000 0.000000 0.000000 0.000001 0.000248 -0.001796 14 H 0.394505 -0.044689 -0.004327 0.000312 0.000003 0.000000 15 H -0.041550 0.390006 -0.035919 -0.005377 0.000288 0.000003 16 H -0.005033 -0.052965 0.389182 -0.046487 -0.006100 0.000417 17 H 0.000324 -0.005490 -0.045454 0.395419 -0.045454 -0.005490 18 H 0.000002 0.000417 -0.006100 -0.046487 0.389182 -0.052965 19 H 0.000000 0.000003 0.000288 -0.005377 -0.035919 0.390006 20 H 0.000000 0.000000 0.000003 0.000312 -0.004327 -0.044689 21 H 0.003586 -0.000187 0.000002 0.000000 0.000000 0.000000 22 H -0.004145 0.000143 0.000008 0.000000 0.000000 0.000000 23 H -0.004146 0.000144 0.000008 0.000000 0.000000 0.000000 24 H 0.004823 0.000139 -0.000011 0.000000 0.000000 0.000000 25 H -0.005476 0.003404 0.000120 -0.000013 0.000000 0.000000 26 H -0.005478 0.003404 0.000120 -0.000013 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000002 -0.000187 28 H 0.000000 0.000000 0.000000 0.000000 0.000008 0.000143 29 H 0.000000 0.000000 0.000000 0.000000 0.000008 0.000144 30 H 0.000000 0.000000 0.000000 0.000000 -0.000011 0.000139 31 H 0.000000 0.000000 0.000000 -0.000013 0.000120 0.003404 32 H 0.000000 0.000000 0.000000 -0.000013 0.000120 0.003404 7 8 9 10 11 12 1 C 0.000000 0.386285 0.000000 -0.044106 -0.054400 0.000000 2 C 0.000003 -0.043242 0.000000 0.003295 -0.001796 0.000000 3 C -0.000267 0.001648 0.000001 -0.000072 0.000248 0.000000 4 C 0.002510 -0.000129 -0.000129 0.000001 0.000001 0.000001 5 C -0.013523 0.000001 0.001648 0.000000 0.000000 -0.000072 6 C 0.518939 0.000000 -0.043242 0.000000 0.000000 0.003295 7 C 4.699533 0.000000 0.386285 0.000000 0.000000 -0.044107 8 N 0.000000 6.832493 0.000000 0.266470 0.270801 0.000000 9 N 0.386285 0.000000 6.832492 0.000000 0.000000 0.266470 10 C 0.000000 0.266470 0.000000 4.901748 -0.042878 0.000000 11 C 0.000000 0.270801 0.000000 -0.042878 4.901111 0.000000 12 C -0.044107 0.000000 0.266470 0.000000 0.000000 4.901748 13 C -0.054400 0.000000 0.270801 0.000000 0.000000 -0.042878 14 H 0.000000 -0.047930 0.000000 -0.002846 0.004142 0.000000 15 H 0.000000 -0.006923 0.000000 -0.000030 0.005205 0.000000 16 H 0.000002 0.000170 0.000000 -0.000009 0.000017 0.000000 17 H 0.000324 0.000000 0.000000 0.000000 -0.000002 0.000000 18 H -0.005033 0.000000 0.000170 0.000000 0.000000 -0.000009 19 H -0.041550 0.000000 -0.006923 0.000000 0.000000 -0.000030 20 H 0.394505 0.000000 -0.047930 0.000000 0.000000 -0.002846 21 H 0.000000 -0.028133 0.000000 0.394440 -0.005558 0.000000 22 H 0.000000 -0.040113 0.000000 0.395023 0.002586 0.000000 23 H 0.000000 -0.040099 0.000000 0.395026 0.002590 0.000000 24 H 0.000000 -0.029534 0.000000 -0.006565 0.394882 0.000000 25 H 0.000000 -0.040330 0.000000 0.002699 0.392375 0.000000 26 H 0.000000 -0.040333 0.000000 0.002700 0.392374 0.000000 27 H 0.003586 0.000000 -0.028133 0.000000 0.000000 0.394440 28 H -0.004145 0.000000 -0.040113 0.000000 0.000000 0.395023 29 H -0.004146 0.000000 -0.040098 0.000000 0.000000 0.395026 30 H 0.004823 0.000000 -0.029534 0.000000 0.000000 -0.006565 31 H -0.005477 0.000000 -0.040329 0.000000 0.000000 0.002700 32 H -0.005478 0.000000 -0.040333 0.000000 0.000000 0.002700 13 14 15 16 17 18 1 C 0.000000 0.394505 -0.041550 -0.005033 0.000324 0.000002 2 C 0.000000 -0.044689 0.390006 -0.052965 -0.005490 0.000417 3 C 0.000000 -0.004327 -0.035919 0.389182 -0.045454 -0.006100 4 C 0.000001 0.000312 -0.005377 -0.046487 0.395419 -0.046487 5 C 0.000248 0.000003 0.000288 -0.006100 -0.045454 0.389182 6 C -0.001796 0.000000 0.000003 0.000417 -0.005490 -0.052965 7 C -0.054400 0.000000 0.000000 0.000002 0.000324 -0.005033 8 N 0.000000 -0.047930 -0.006923 0.000170 0.000000 0.000000 9 N 0.270801 0.000000 0.000000 0.000000 0.000000 0.000170 10 C 0.000000 -0.002846 -0.000030 -0.000009 0.000000 0.000000 11 C 0.000000 0.004142 0.005205 0.000017 -0.000002 0.000000 12 C -0.042878 0.000000 0.000000 0.000000 0.000000 -0.000009 13 C 4.901111 0.000000 0.000000 0.000000 -0.000002 0.000017 14 H 0.000000 0.520375 0.003875 0.004900 0.000009 0.000002 15 H 0.000000 0.003875 0.534993 0.004357 0.003190 0.000009 16 H 0.000000 0.004900 0.004357 0.560208 0.004564 0.004851 17 H -0.000002 0.000009 0.003190 0.004564 0.550170 0.004564 18 H 0.000017 0.000002 0.000009 0.004851 0.004564 0.560208 19 H 0.005205 0.000000 0.000001 0.000009 0.003190 0.004357 20 H 0.004142 0.000000 0.000000 0.000002 0.000009 0.004900 21 H 0.000000 0.000154 0.000007 0.000000 0.000000 0.000000 22 H 0.000000 0.001213 -0.000004 0.000000 0.000000 0.000000 23 H 0.000000 0.001218 -0.000004 0.000000 0.000000 0.000000 24 H 0.000000 -0.000139 0.000080 0.000000 0.000000 0.000000 25 H 0.000000 -0.000088 -0.000064 -0.000001 -0.000001 0.000000 26 H 0.000000 -0.000088 -0.000064 -0.000001 -0.000001 0.000000 27 H -0.005558 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.002586 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.002590 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.394882 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.392375 0.000000 0.000000 0.000000 -0.000001 -0.000001 32 H 0.392374 0.000000 0.000000 0.000000 -0.000001 -0.000001 19 20 21 22 23 24 1 C 0.000000 0.000000 0.003586 -0.004145 -0.004146 0.004823 2 C 0.000003 0.000000 -0.000187 0.000143 0.000144 0.000139 3 C 0.000288 0.000003 0.000002 0.000008 0.000008 -0.000011 4 C -0.005377 0.000312 0.000000 0.000000 0.000000 0.000000 5 C -0.035919 -0.004327 0.000000 0.000000 0.000000 0.000000 6 C 0.390006 -0.044689 0.000000 0.000000 0.000000 0.000000 7 C -0.041550 0.394505 0.000000 0.000000 0.000000 0.000000 8 N 0.000000 0.000000 -0.028133 -0.040113 -0.040099 -0.029534 9 N -0.006923 -0.047930 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.394440 0.395023 0.395026 -0.006565 11 C 0.000000 0.000000 -0.005558 0.002586 0.002590 0.394882 12 C -0.000030 -0.002846 0.000000 0.000000 0.000000 0.000000 13 C 0.005205 0.004142 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000154 0.001213 0.001218 -0.000139 15 H 0.000001 0.000000 0.000007 -0.000004 -0.000004 0.000080 16 H 0.000009 0.000002 0.000000 0.000000 0.000000 0.000000 17 H 0.003190 0.000009 0.000000 0.000000 0.000000 0.000000 18 H 0.004357 0.004900 0.000000 0.000000 0.000000 0.000000 19 H 0.534993 0.003874 0.000000 0.000000 0.000000 0.000000 20 H 0.003874 0.520375 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.501083 -0.023674 -0.023654 0.004721 22 H 0.000000 0.000000 -0.023674 0.514478 -0.032707 0.000152 23 H 0.000000 0.000000 -0.023654 -0.032707 0.514455 0.000152 24 H 0.000000 0.000000 0.004721 0.000152 0.000152 0.501853 25 H 0.000000 0.000000 0.000132 -0.000215 0.000138 -0.023615 26 H 0.000000 0.000000 0.000130 0.000139 -0.000215 -0.023615 27 H 0.000007 0.000154 0.000000 0.000000 0.000000 0.000000 28 H -0.000004 0.001213 0.000000 0.000000 0.000000 0.000000 29 H -0.000004 0.001218 0.000000 0.000000 0.000000 0.000000 30 H 0.000080 -0.000139 0.000000 0.000000 0.000000 0.000000 31 H -0.000064 -0.000088 0.000000 0.000000 0.000000 0.000000 32 H -0.000064 -0.000088 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C -0.005476 -0.005478 0.000000 0.000000 0.000000 0.000000 2 C 0.003404 0.003404 0.000000 0.000000 0.000000 0.000000 3 C 0.000120 0.000120 0.000000 0.000000 0.000000 0.000000 4 C -0.000013 -0.000013 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000002 0.000008 0.000008 -0.000011 6 C 0.000000 0.000000 -0.000187 0.000143 0.000144 0.000139 7 C 0.000000 0.000000 0.003586 -0.004145 -0.004146 0.004823 8 N -0.040330 -0.040333 0.000000 0.000000 0.000000 0.000000 9 N 0.000000 0.000000 -0.028133 -0.040113 -0.040098 -0.029534 10 C 0.002699 0.002700 0.000000 0.000000 0.000000 0.000000 11 C 0.392375 0.392374 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.394440 0.395023 0.395026 -0.006565 13 C 0.000000 0.000000 -0.005558 0.002586 0.002590 0.394882 14 H -0.000088 -0.000088 0.000000 0.000000 0.000000 0.000000 15 H -0.000064 -0.000064 0.000000 0.000000 0.000000 0.000000 16 H -0.000001 -0.000001 0.000000 0.000000 0.000000 0.000000 17 H -0.000001 -0.000001 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000007 -0.000004 -0.000004 0.000080 20 H 0.000000 0.000000 0.000154 0.001213 0.001218 -0.000139 21 H 0.000132 0.000130 0.000000 0.000000 0.000000 0.000000 22 H -0.000215 0.000139 0.000000 0.000000 0.000000 0.000000 23 H 0.000138 -0.000215 0.000000 0.000000 0.000000 0.000000 24 H -0.023615 -0.023615 0.000000 0.000000 0.000000 0.000000 25 H 0.523410 -0.036757 0.000000 0.000000 0.000000 0.000000 26 H -0.036757 0.523421 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.501083 -0.023674 -0.023654 0.004721 28 H 0.000000 0.000000 -0.023674 0.514479 -0.032707 0.000152 29 H 0.000000 0.000000 -0.023654 -0.032707 0.514454 0.000152 30 H 0.000000 0.000000 0.004721 0.000152 0.000152 0.501853 31 H 0.000000 0.000000 0.000132 -0.000215 0.000138 -0.023614 32 H 0.000000 0.000000 0.000130 0.000139 -0.000215 -0.023616 31 32 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C -0.000013 -0.000013 5 C 0.000120 0.000120 6 C 0.003404 0.003404 7 C -0.005477 -0.005478 8 N 0.000000 0.000000 9 N -0.040329 -0.040333 10 C 0.000000 0.000000 11 C 0.000000 0.000000 12 C 0.002700 0.002700 13 C 0.392375 0.392374 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 0.000000 17 H -0.000001 -0.000001 18 H -0.000001 -0.000001 19 H -0.000064 -0.000064 20 H -0.000088 -0.000088 21 H 0.000000 0.000000 22 H 0.000000 0.000000 23 H 0.000000 0.000000 24 H 0.000000 0.000000 25 H 0.000000 0.000000 26 H 0.000000 0.000000 27 H 0.000132 0.000130 28 H -0.000215 0.000139 29 H 0.000138 -0.000215 30 H -0.023614 -0.023616 31 H 0.523410 -0.036757 32 H -0.036757 0.523421 Mulliken atomic charges: 1 1 C 0.167616 2 C -0.175641 3 C -0.078344 4 C -0.143294 5 C -0.078344 6 C -0.175641 7 C 0.167616 8 N -0.441103 9 N -0.441103 10 C -0.264896 11 C -0.261697 12 C -0.264896 13 C -0.261697 14 H 0.169400 15 H 0.147923 16 H 0.141921 17 H 0.140134 18 H 0.141921 19 H 0.147923 20 H 0.169400 21 H 0.176953 22 H 0.187115 23 H 0.187095 24 H 0.176677 25 H 0.184283 26 H 0.184278 27 H 0.176953 28 H 0.187115 29 H 0.187095 30 H 0.176677 31 H 0.184283 32 H 0.184278 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.337016 2 C -0.027719 3 C 0.063578 4 C -0.003160 5 C 0.063578 6 C -0.027719 7 C 0.337016 8 N -0.441103 9 N -0.441103 10 C 0.286268 11 C 0.283541 12 C 0.286267 13 C 0.283541 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 6705.4701 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.8164 Z= 0.0000 Tot= 0.8164 Quadrupole moment (field-independent basis, Debye-Ang): XX= 49.8622 YY= -63.2752 ZZ= -81.5326 XY= 0.0000 XZ= 0.0006 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 81.5107 YY= -31.6267 ZZ= -49.8841 XY= 0.0000 XZ= 0.0006 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.9102 ZZZ= 0.0003 XYY= 0.0000 XXY= -14.9933 XXZ= 0.0009 XZZ= 0.0000 YZZ= -0.7993 YYZ= -0.0001 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3825.2598 YYYY= -430.0482 ZZZZ= -105.6845 XXXY= -0.0002 XXXZ= -0.0212 YYYX= 0.0000 YYYZ= 0.0002 ZZZX= 0.0251 ZZZY= 0.0000 XXYY= -1165.3019 XXZZ= -1400.9246 YYZZ= -87.6562 XXYZ= -0.0003 YYXZ= -0.0131 ZZXY= 0.0000 N-N= 7.072252920715D+02 E-N=-2.650298520458D+03 KE= 5.344861353661D+02 Leave Link 601 at Sat Apr 26 21:41:47 2014, MaxMem= 67108864 cpu: 0.5 (Enter /usr/local/g09/l9999.exe) 1\1\GINC-VIVI\SP\RTD-PBE1PBE-FC\6-31G(d,p)\C11H19N2(1+)\LMC\26-Apr-201 4\0\\#PBE1PBE TD(NStates=10) 6-31G** geom=allcheck guess=read\\N, N, N ', N' -tetramethyl-1,7-diamino-2,4,6-heptatriene cation\\1,1\C,0,-0.06 94494012,-0.0008209392,0.0728934255\C,0,-0.1766128794,0.0001552502,1.4 568346276\C,0,0.9730361903,-0.0000284927,2.2393094648\C,0,1.0050219432 ,0.0008652499,3.6273389011\C,0,2.2048321252,0.0005943234,4.3259840936\ C,0,2.3344486129,0.0014192028,5.7105993712\C,0,3.5979109963,0.00102553 69,6.2854391477\N,0,-1.0708368823,-0.0008029135,-0.7976202562\N,0,3.87 62430503,0.0017243399,7.5827832335\C,0,-0.7752868218,-0.0017902897,-2. 23386717\C,0,-2.4526452588,0.0003673995,-0.3274347714\C,0,5.2765211749 ,0.0009927238,8.0179569406\C,0,2.7969456695,0.003010407,8.5654246727\H ,0,0.920910582,-0.0017024408,-0.3712655212\H,0,-1.1454009017,0.0010668 621,1.9358465439\H,0,1.9305366194,-0.0009562861,1.7220237064\H,0,0.071 4810483,0.0018010616,4.1784223583\H,0,3.1203586287,-0.0003510185,3.737 5942428\H,0,1.4469783145,0.0023559012,6.3273643081\H,0,4.4652887632,0. 0000540673,5.6329473731\H,0,-1.7078168064,-0.0024056842,-2.7848388945\ H,0,-0.2098435568,0.8867075748,-2.5043061066\H,0,-0.2094840219,-0.8904 62039,-2.5029552546\H,0,-3.1179170844,0.0002339805,-1.1818638068\H,0,- 2.6458026614,-0.8863290598,0.2739880559\H,0,-2.6447000022,0.8880721285 ,0.2728528872\H,0,5.3083550799,0.0025264823,9.1006234189\H,0,5.7851618 715,-0.8885961323,7.6543523766\H,0,5.7868261269,0.8885713209,7.6517988 196\H,0,3.2235920382,0.0034220316,9.5607177352\H,0,2.1783475493,0.8904 989731,8.443155505\H,0,2.1772874491,-0.883901806,8.4443407191\\Version =EM64L-G09RevA.01\State=1-A\HF=-539.240888\RMSD=5.750e-09\PG=C01 [X(C1 1H19N2)]\\@ THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM. Job cpu time: 0 days 1 hours 7 minutes 17.5 seconds. File lengths (MBytes): RWF= 211 Int= 0 D2E= 0 Chk= 35 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 26 21:41:47 2014.