Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7220. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 25-Nov-2016 ****************************************** %chk=H:\3rd Year Transition State Computational Labs\tk1414_ex1_ethene_butadiene _TS_MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine gfprint pop=full ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.5765 -0.69304 -0.22735 H -1.47376 -1.23608 -1.1601 H -2.07561 -1.23566 0.57044 C -1.5765 0.69303 -0.22736 H -2.07562 1.23565 0.57043 H -1.47377 1.23606 -1.16011 C 1.32257 0.70361 -0.29001 H 1.87009 1.21347 -1.08144 C 0.447 1.43722 0.48979 H 0.39423 2.5176 0.37925 H 0.1265 1.06818 1.45732 C 1.32258 -0.7036 -0.29001 C 0.44702 -1.43722 0.48978 H 0.39425 -2.5176 0.37925 H 1.8701 -1.21345 -1.08144 H 0.12651 -1.06819 1.45732 Add virtual bond connecting atoms C9 and C4 Dist= 4.29D+00. Add virtual bond connecting atoms H11 and C4 Dist= 4.58D+00. Add virtual bond connecting atoms H11 and H5 Dist= 4.50D+00. Add virtual bond connecting atoms C13 and C1 Dist= 4.29D+00. Add virtual bond connecting atoms H16 and C1 Dist= 4.58D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0842 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0863 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3861 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.2722 calculate D2E/DX2 analytically ! ! R5 R(1,16) 2.4247 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0863 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0842 calculate D2E/DX2 analytically ! ! R8 R(4,9) 2.2721 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.4247 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.3799 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.3831 calculate D2E/DX2 analytically ! ! R13 R(7,12) 1.4072 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0873 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.084 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3831 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0891 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0873 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.084 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.162 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0573 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 91.3237 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 116.9815 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 119.9683 calculate D2E/DX2 analytically ! ! A6 A(3,1,13) 90.7902 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 74.6422 calculate D2E/DX2 analytically ! ! A8 A(4,1,13) 109.1185 calculate D2E/DX2 analytically ! ! A9 A(4,1,16) 98.9009 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 119.9681 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 120.0573 calculate D2E/DX2 analytically ! ! A12 A(1,4,9) 109.1185 calculate D2E/DX2 analytically ! ! A13 A(1,4,11) 98.9005 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 115.162 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 90.7901 calculate D2E/DX2 analytically ! ! A16 A(6,4,9) 91.324 calculate D2E/DX2 analytically ! ! A17 A(6,4,11) 116.9819 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 118.6634 calculate D2E/DX2 analytically ! ! A19 A(8,7,12) 117.9146 calculate D2E/DX2 analytically ! ! A20 A(9,7,12) 122.0341 calculate D2E/DX2 analytically ! ! A21 A(4,9,7) 102.2458 calculate D2E/DX2 analytically ! ! A22 A(4,9,10) 104.4851 calculate D2E/DX2 analytically ! ! A23 A(7,9,10) 120.03 calculate D2E/DX2 analytically ! ! A24 A(7,9,11) 120.6535 calculate D2E/DX2 analytically ! ! A25 A(10,9,11) 114.4979 calculate D2E/DX2 analytically ! ! A26 A(5,11,9) 85.2391 calculate D2E/DX2 analytically ! ! A27 A(7,12,13) 122.0341 calculate D2E/DX2 analytically ! ! A28 A(7,12,15) 117.9145 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 118.6634 calculate D2E/DX2 analytically ! ! A30 A(1,13,12) 102.2457 calculate D2E/DX2 analytically ! ! A31 A(1,13,14) 104.4852 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 120.03 calculate D2E/DX2 analytically ! ! A33 A(12,13,16) 120.6535 calculate D2E/DX2 analytically ! ! A34 A(14,13,16) 114.498 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 154.2537 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,9) -103.2295 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,11) -128.405 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -0.0003 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -154.254 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,9) 102.5165 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,11) 77.3411 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,5) -102.5172 calculate D2E/DX2 analytically ! ! D10 D(13,1,4,6) 103.2291 calculate D2E/DX2 analytically ! ! D11 D(13,1,4,9) -0.0004 calculate D2E/DX2 analytically ! ! D12 D(13,1,4,11) -25.1759 calculate D2E/DX2 analytically ! ! D13 D(16,1,4,5) -77.3416 calculate D2E/DX2 analytically ! ! D14 D(16,1,4,6) 128.4047 calculate D2E/DX2 analytically ! ! D15 D(16,1,4,9) 25.1752 calculate D2E/DX2 analytically ! ! D16 D(16,1,4,11) -0.0003 calculate D2E/DX2 analytically ! ! D17 D(2,1,13,12) 73.0841 calculate D2E/DX2 analytically ! ! D18 D(2,1,13,14) -52.7182 calculate D2E/DX2 analytically ! ! D19 D(3,1,13,12) -171.724 calculate D2E/DX2 analytically ! ! D20 D(3,1,13,14) 62.4737 calculate D2E/DX2 analytically ! ! D21 D(4,1,13,12) -49.4809 calculate D2E/DX2 analytically ! ! D22 D(4,1,13,14) -175.2832 calculate D2E/DX2 analytically ! ! D23 D(1,4,9,7) 49.4817 calculate D2E/DX2 analytically ! ! D24 D(1,4,9,10) 175.284 calculate D2E/DX2 analytically ! ! D25 D(5,4,9,7) 171.7246 calculate D2E/DX2 analytically ! ! D26 D(5,4,9,10) -62.4731 calculate D2E/DX2 analytically ! ! D27 D(6,4,9,7) -73.0835 calculate D2E/DX2 analytically ! ! D28 D(6,4,9,10) 52.7189 calculate D2E/DX2 analytically ! ! D29 D(9,5,11,4) -49.426 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,4) 108.3495 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,10) -6.5545 calculate D2E/DX2 analytically ! ! D32 D(8,7,9,11) -160.6255 calculate D2E/DX2 analytically ! ! D33 D(12,7,9,4) -57.9168 calculate D2E/DX2 analytically ! ! D34 D(12,7,9,10) -172.8209 calculate D2E/DX2 analytically ! ! D35 D(12,7,9,11) 33.1082 calculate D2E/DX2 analytically ! ! D36 D(8,7,12,13) -166.3646 calculate D2E/DX2 analytically ! ! D37 D(8,7,12,15) 0.0 calculate D2E/DX2 analytically ! ! D38 D(9,7,12,13) -0.0001 calculate D2E/DX2 analytically ! ! D39 D(9,7,12,15) 166.3645 calculate D2E/DX2 analytically ! ! D40 D(7,9,11,5) -122.0789 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,5) 82.5042 calculate D2E/DX2 analytically ! ! D42 D(7,12,13,1) 57.9166 calculate D2E/DX2 analytically ! ! D43 D(7,12,13,14) 172.8208 calculate D2E/DX2 analytically ! ! D44 D(7,12,13,16) -33.1081 calculate D2E/DX2 analytically ! ! D45 D(15,12,13,1) -108.3498 calculate D2E/DX2 analytically ! ! D46 D(15,12,13,14) 6.5543 calculate D2E/DX2 analytically ! ! D47 D(15,12,13,16) 160.6254 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576496 -0.693040 -0.227350 2 1 0 -1.473763 -1.236076 -1.160098 3 1 0 -2.075611 -1.235659 0.570437 4 6 0 -1.576498 0.693031 -0.227355 5 1 0 -2.075619 1.235652 0.570427 6 1 0 -1.473766 1.236060 -1.160106 7 6 0 1.322574 0.703610 -0.290009 8 1 0 1.870087 1.213469 -1.081438 9 6 0 0.447003 1.437219 0.489787 10 1 0 0.394228 2.517596 0.379253 11 1 0 0.126500 1.068185 1.457322 12 6 0 1.322580 -0.703599 -0.290011 13 6 0 0.447017 -1.437219 0.489784 14 1 0 0.394251 -2.517596 0.379245 15 1 0 1.870098 -1.213451 -1.081441 16 1 0 0.126510 -1.068191 1.457321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084187 0.000000 3 H 1.086285 1.832204 0.000000 4 C 1.386071 2.145231 2.146027 0.000000 5 H 2.146025 3.076749 2.471311 1.086285 0.000000 6 H 2.145231 2.472136 3.076750 1.084186 1.832204 7 C 3.218566 3.512682 4.006094 2.899768 3.545580 8 H 4.030283 4.145816 4.929042 3.588769 4.277586 9 C 3.024374 3.682115 3.676189 2.272150 2.531947 10 H 3.815744 4.466435 4.497063 2.753320 2.789278 11 H 2.973252 3.836841 3.308104 2.424681 2.379907 12 C 2.899772 2.976595 3.545583 3.218564 4.006096 13 C 2.272155 2.540072 2.531952 3.024379 3.676198 14 H 2.753326 2.738859 2.789289 3.815749 4.497074 15 H 3.588775 3.344863 4.277594 4.030280 4.929042 16 H 2.424682 3.072449 2.379905 2.973260 3.308118 6 7 8 9 10 6 H 0.000000 7 C 2.976590 0.000000 8 H 3.344855 1.089076 0.000000 9 C 2.540072 1.383072 2.131661 0.000000 10 H 2.738861 2.144827 2.452045 1.087298 0.000000 11 H 3.072452 2.148645 3.083262 1.083989 1.826117 12 C 3.512676 1.407209 2.145057 2.440865 3.418457 13 C 3.682114 2.440866 3.394115 2.874438 3.956711 14 H 4.466433 3.418458 4.269957 3.956711 5.035192 15 H 4.145807 2.145057 2.426920 3.394114 4.269957 16 H 3.836845 2.760980 3.832927 2.704795 3.753901 11 12 13 14 15 11 H 0.000000 12 C 2.760978 0.000000 13 C 2.704794 1.383072 0.000000 14 H 3.753900 2.144827 1.087298 0.000000 15 H 3.832925 1.089076 2.131661 2.452044 0.000000 16 H 2.136376 2.148646 1.083990 1.826118 3.083263 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.576496 0.693041 -0.227350 2 1 0 1.473762 1.236077 -1.160098 3 1 0 2.075610 1.235660 0.570437 4 6 0 1.576498 -0.693030 -0.227355 5 1 0 2.075620 -1.235651 0.570427 6 1 0 1.473767 -1.236059 -1.160106 7 6 0 -1.322574 -0.703611 -0.290009 8 1 0 -1.870087 -1.213470 -1.081438 9 6 0 -0.447002 -1.437219 0.489787 10 1 0 -0.394227 -2.517596 0.379253 11 1 0 -0.126500 -1.068185 1.457322 12 6 0 -1.322580 0.703598 -0.290011 13 6 0 -0.447018 1.437219 0.489784 14 1 0 -0.394252 2.517596 0.379245 15 1 0 -1.870099 1.213450 -1.081441 16 1 0 -0.126511 1.068191 1.457321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400383 3.4584494 2.2556451 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.979144832904 1.309657321720 -0.429629154150 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.979144832904 1.309657321720 -0.429629154150 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.979144832904 1.309657321720 -0.429629154150 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.979144832904 1.309657321720 -0.429629154150 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 2.785007087779 2.335846545474 -2.192267425146 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 2.785007087779 2.335846545474 -2.192267425146 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 3.922334981795 2.335059095260 1.077969788227 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 3.922334981795 2.335059095260 1.077969788227 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 2.979149914909 -1.309637269013 -0.429638602780 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 10 SP 3 bf 21 - 24 2.979149914909 -1.309637269013 -0.429638602780 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 11 SP 1 bf 25 - 28 2.979149914909 -1.309637269013 -0.429638602780 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 2.979149914909 -1.309637269013 -0.429638602780 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 3.922352422006 -2.335041883919 1.077950890966 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 3.922352422006 -2.335041883919 1.077950890966 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 2.785015080134 -2.335813457770 -2.192282542955 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 2.785015080134 -2.335813457770 -2.192282542955 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 17 S 6 bf 39 - 39 -2.499302194666 -1.329631406161 -0.548037503910 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 18 SP 3 bf 40 - 43 -2.499302194666 -1.329631406161 -0.548037503910 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 19 SP 1 bf 44 - 47 -2.499302194666 -1.329631406161 -0.548037503910 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 20 D 1 bf 48 - 53 -2.499302194666 -1.329631406161 -0.548037503910 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 -3.533951339723 -2.293125797070 -2.043621567534 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 -3.533951339723 -2.293125797070 -2.043621567534 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 23 S 6 bf 56 - 56 -0.844712105364 -2.715950681967 0.925563375610 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 24 SP 3 bf 57 - 60 -0.844712105364 -2.715950681967 0.925563375610 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 25 SP 1 bf 61 - 64 -0.844712105364 -2.715950681967 0.925563375610 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 26 D 1 bf 65 - 70 -0.844712105364 -2.715950681967 0.925563375610 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -0.744980793423 -4.757567282641 0.716684387237 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -0.744980793423 -4.757567282641 0.716684387237 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 -0.239049557394 -2.018577187053 2.753939549591 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 -0.239049557394 -2.018577187053 2.753939549591 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 31 S 6 bf 75 - 75 -2.499314855440 1.329608215565 -0.548041283362 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 32 SP 3 bf 76 - 79 -2.499314855440 1.329608215565 -0.548041283362 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 33 SP 1 bf 80 - 83 -2.499314855440 1.329608215565 -0.548041283362 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 34 D 1 bf 84 - 89 -2.499314855440 1.329608215565 -0.548041283362 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 -0.844741262768 2.715949923978 0.925557706431 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 36 SP 3 bf 91 - 94 -0.844741262768 2.715949923978 0.925557706431 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 37 SP 1 bf 95 - 98 -0.844741262768 2.715949923978 0.925557706431 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 -0.844741262768 2.715949923978 0.925557706431 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.745028988919 4.757566623833 0.716669269428 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -0.745028988919 4.757566623833 0.716669269428 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 -3.533974407396 2.293088349342 -2.043627236712 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 -3.533974407396 2.293088349342 -2.043627236712 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 -0.239070462303 2.018588369807 2.753937659865 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 -0.239070462303 2.018588369807 2.753937659865 0.1612777588D+00 0.1000000000D+01 There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9832579782 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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(RB3LYP) = -234.543885616 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D-01 1.39D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.22D-02 3.81D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.33D-05 2.13D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-07 5.50D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.23D-11 1.27D-06. 25 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.68D-14 4.78D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 250 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18531 -10.18529 -10.18097 -10.18038 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73931 -0.71080 -0.61714 Alpha occ. eigenvalues -- -0.57581 -0.51485 -0.48499 -0.45841 -0.42155 Alpha occ. eigenvalues -- -0.40123 -0.39990 -0.36125 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33509 -0.22110 -0.21892 Alpha virt. eigenvalues -- -0.00860 0.01958 0.09611 0.10981 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14674 0.15217 0.17259 0.20353 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25002 0.29347 0.32424 Alpha virt. eigenvalues -- 0.36490 0.43182 0.46604 0.50501 0.52390 Alpha virt. eigenvalues -- 0.55561 0.57712 0.58426 0.61581 0.62705 Alpha virt. eigenvalues -- 0.64308 0.65793 0.67246 0.67542 0.73026 Alpha virt. eigenvalues -- 0.74528 0.82101 0.85457 0.86438 0.86460 Alpha virt. eigenvalues -- 0.86721 0.88481 0.89386 0.93857 0.95406 Alpha virt. eigenvalues -- 0.96127 0.98968 1.00751 1.05971 1.07044 Alpha virt. eigenvalues -- 1.11173 1.16085 1.23220 1.28852 1.38670 Alpha virt. eigenvalues -- 1.39796 1.49552 1.52971 1.60928 1.61228 Alpha virt. eigenvalues -- 1.73961 1.76501 1.82972 1.92168 1.93227 Alpha virt. eigenvalues -- 1.96108 1.97577 1.99286 2.03561 2.05345 Alpha virt. eigenvalues -- 2.09033 2.13053 2.19524 2.19777 2.25200 Alpha virt. eigenvalues -- 2.27781 2.27832 2.43192 2.52853 2.57660 Alpha virt. eigenvalues -- 2.60457 2.60923 2.67120 2.70070 2.87021 Alpha virt. eigenvalues -- 3.05002 4.12015 4.22897 4.27925 4.28743 Alpha virt. eigenvalues -- 4.43253 4.53693 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18531 -10.18529 -10.18097 -10.18038 -10.17570 1 1 C 1S -0.00008 0.00000 0.70196 0.70229 0.00068 2 2S -0.00072 -0.00042 0.03471 0.03552 -0.00005 3 2PX 0.00005 0.00002 -0.00018 -0.00020 0.00016 4 2PY -0.00008 -0.00001 0.00027 -0.00025 0.00004 5 2PZ 0.00001 0.00000 0.00009 0.00010 0.00006 6 3S 0.00386 0.00174 -0.00792 -0.01598 0.00013 7 3PX -0.00170 -0.00061 0.00044 0.00101 -0.00037 8 3PY 0.00007 0.00054 -0.00108 0.00230 -0.00014 9 3PZ 0.00045 0.00021 -0.00016 -0.00044 -0.00030 10 4XX 0.00001 0.00002 -0.00670 -0.00648 -0.00008 11 4YY -0.00023 -0.00012 -0.00656 -0.00589 -0.00007 12 4ZZ -0.00017 -0.00014 -0.00650 -0.00625 -0.00012 13 4XY -0.00001 -0.00009 0.00008 -0.00001 -0.00001 14 4XZ -0.00008 -0.00006 0.00009 0.00010 0.00001 15 4YZ -0.00001 0.00002 -0.00003 0.00000 -0.00004 16 2 H 1S -0.00028 -0.00014 -0.00016 0.00005 -0.00011 17 2S -0.00024 -0.00018 0.00187 0.00182 -0.00006 18 3 H 1S -0.00019 -0.00008 -0.00018 0.00006 0.00003 19 2S -0.00035 -0.00036 0.00190 0.00190 0.00031 20 4 C 1S 0.00008 0.00000 0.70198 -0.70227 0.00068 21 2S 0.00072 -0.00042 0.03471 -0.03552 -0.00005 22 2PX -0.00005 0.00002 -0.00018 0.00020 0.00016 23 2PY -0.00008 0.00001 -0.00027 -0.00025 -0.00004 24 2PZ -0.00001 0.00000 0.00009 -0.00010 0.00006 25 3S -0.00385 0.00176 -0.00792 0.01598 0.00013 26 3PX 0.00170 -0.00061 0.00044 -0.00101 -0.00037 27 3PY 0.00007 -0.00054 0.00108 0.00230 0.00014 28 3PZ -0.00045 0.00022 -0.00016 0.00044 -0.00030 29 4XX -0.00001 0.00002 -0.00670 0.00648 -0.00008 30 4YY 0.00023 -0.00012 -0.00656 0.00588 -0.00007 31 4ZZ 0.00017 -0.00014 -0.00650 0.00625 -0.00012 32 4XY -0.00001 0.00009 -0.00008 -0.00001 0.00001 33 4XZ 0.00008 -0.00006 0.00009 -0.00010 0.00001 34 4YZ -0.00001 -0.00002 0.00003 0.00000 0.00004 35 5 H 1S 0.00019 -0.00008 -0.00018 -0.00006 0.00003 36 2S 0.00035 -0.00036 0.00190 -0.00190 0.00031 37 6 H 1S 0.00028 -0.00014 -0.00016 -0.00005 -0.00011 38 2S 0.00024 -0.00018 0.00187 -0.00182 -0.00006 39 7 C 1S -0.02101 0.02205 -0.00074 0.00027 0.70149 40 2S -0.00076 0.00071 -0.00011 0.00006 0.03470 41 2PX 0.00009 -0.00015 -0.00010 0.00006 0.00018 42 2PY -0.00017 0.00011 0.00000 -0.00001 -0.00020 43 2PZ 0.00015 -0.00019 0.00003 0.00001 -0.00003 44 3S -0.00522 0.00293 0.00008 0.00085 -0.00757 45 3PX -0.00220 0.00097 -0.00010 0.00054 -0.00072 46 3PY 0.00066 -0.00067 -0.00009 0.00013 0.00085 47 3PZ -0.00202 0.00085 -0.00019 0.00043 -0.00032 48 4XX 0.00031 -0.00034 -0.00007 0.00004 -0.00675 49 4YY 0.00042 -0.00033 -0.00005 0.00006 -0.00677 50 4ZZ 0.00033 -0.00037 -0.00009 0.00004 -0.00670 51 4XY -0.00007 0.00009 -0.00001 -0.00001 -0.00004 52 4XZ 0.00008 -0.00004 -0.00002 0.00000 0.00011 53 4YZ -0.00009 0.00008 -0.00005 0.00005 -0.00001 54 8 H 1S 0.00002 -0.00009 0.00002 0.00001 -0.00028 55 2S -0.00038 0.00023 -0.00022 0.00024 0.00143 56 9 C 1S -0.70069 0.70290 -0.00015 0.00018 -0.02227 57 2S -0.03547 0.03503 -0.00042 0.00065 -0.00140 58 2PX -0.00024 0.00010 -0.00003 0.00000 0.00021 59 2PY -0.00024 0.00000 -0.00007 0.00006 -0.00012 60 2PZ 0.00001 -0.00006 0.00002 0.00002 0.00014 61 3S 0.01446 -0.01073 0.00173 -0.00309 0.00303 62 3PX 0.00018 -0.00004 0.00078 -0.00083 -0.00093 63 3PY 0.00250 -0.00038 0.00063 -0.00113 0.00076 64 3PZ -0.00058 0.00053 -0.00021 0.00040 -0.00067 65 4XX 0.00637 -0.00662 0.00001 -0.00001 0.00005 66 4YY 0.00618 -0.00642 -0.00014 0.00018 0.00015 67 4ZZ 0.00626 -0.00648 -0.00012 0.00016 0.00010 68 4XY 0.00013 -0.00012 0.00008 -0.00012 0.00003 69 4XZ -0.00011 0.00018 -0.00004 0.00005 -0.00008 70 4YZ -0.00004 0.00000 -0.00005 0.00007 0.00004 71 10 H 1S 0.00017 -0.00016 -0.00003 0.00003 -0.00004 72 2S -0.00126 0.00187 0.00002 0.00004 0.00005 73 11 H 1S -0.00018 -0.00010 -0.00016 0.00023 -0.00006 74 2S -0.00263 0.00163 -0.00021 0.00029 -0.00003 75 12 C 1S 0.02109 0.02198 -0.00074 -0.00027 0.70159 76 2S 0.00076 0.00071 -0.00011 -0.00006 0.03471 77 2PX -0.00009 -0.00015 -0.00010 -0.00006 0.00018 78 2PY -0.00017 -0.00011 0.00000 -0.00001 0.00020 79 2PZ -0.00015 -0.00019 0.00003 -0.00001 -0.00003 80 3S 0.00523 0.00291 0.00008 -0.00085 -0.00757 81 3PX 0.00220 0.00097 -0.00010 -0.00054 -0.00072 82 3PY 0.00066 0.00067 0.00009 0.00013 -0.00085 83 3PZ 0.00202 0.00085 -0.00019 -0.00043 -0.00032 84 4XX -0.00031 -0.00034 -0.00007 -0.00004 -0.00675 85 4YY -0.00042 -0.00032 -0.00005 -0.00006 -0.00677 86 4ZZ -0.00033 -0.00037 -0.00009 -0.00004 -0.00670 87 4XY -0.00007 -0.00009 0.00001 -0.00001 0.00004 88 4XZ -0.00008 -0.00004 -0.00002 0.00000 0.00011 89 4YZ -0.00009 -0.00008 0.00005 0.00005 0.00001 90 13 C 1S 0.70307 0.70052 -0.00015 -0.00018 -0.02228 91 2S 0.03559 0.03491 -0.00042 -0.00065 -0.00140 92 2PX 0.00024 0.00010 -0.00003 0.00000 0.00021 93 2PY -0.00024 0.00000 0.00007 0.00006 0.00012 94 2PZ -0.00001 -0.00006 0.00002 -0.00002 0.00014 95 3S -0.01450 -0.01068 0.00173 0.00309 0.00303 96 3PX -0.00018 -0.00004 0.00078 0.00083 -0.00093 97 3PY 0.00250 0.00037 -0.00063 -0.00113 -0.00076 98 3PZ 0.00058 0.00053 -0.00021 -0.00040 -0.00067 99 4XX -0.00639 -0.00660 0.00001 0.00001 0.00005 100 4YY -0.00620 -0.00640 -0.00014 -0.00018 0.00015 101 4ZZ -0.00629 -0.00645 -0.00012 -0.00016 0.00010 102 4XY 0.00013 0.00012 -0.00008 -0.00012 -0.00003 103 4XZ 0.00011 0.00018 -0.00004 -0.00005 -0.00008 104 4YZ -0.00004 0.00000 0.00005 0.00007 -0.00004 105 14 H 1S -0.00017 -0.00015 -0.00003 -0.00003 -0.00004 106 2S 0.00126 0.00186 0.00002 -0.00004 0.00005 107 15 H 1S -0.00002 -0.00009 0.00002 -0.00001 -0.00028 108 2S 0.00038 0.00023 -0.00022 -0.00024 0.00143 109 16 H 1S 0.00018 -0.00010 -0.00016 -0.00023 -0.00006 110 2S 0.00264 0.00162 -0.00021 -0.00029 -0.00003 6 7 8 9 10 O O O O O Eigenvalues -- -10.17520 -0.80026 -0.73931 -0.71080 -0.61714 1 1 C 1S -0.00022 -0.04154 -0.14971 0.01797 0.02228 2 2S 0.00007 0.07962 0.28900 -0.03350 -0.04540 3 2PX -0.00013 -0.00919 0.01678 0.00854 -0.02038 4 2PY 0.00001 -0.01983 -0.08736 -0.02138 0.03001 5 2PZ -0.00009 0.00176 -0.00261 -0.00265 0.01737 6 3S -0.00057 0.05797 0.23104 -0.03580 -0.03701 7 3PX 0.00065 -0.00181 0.00289 0.00523 -0.00806 8 3PY 0.00047 -0.00104 -0.00504 -0.00322 0.00618 9 3PZ 0.00097 0.00130 0.00140 -0.00220 0.00752 10 4XX 0.00007 -0.00216 -0.01340 0.00005 0.00307 11 4YY 0.00003 0.00160 0.00687 0.00194 -0.00158 12 4ZZ 0.00005 -0.00052 -0.00155 -0.00057 0.00041 13 4XY -0.00005 0.00059 0.00153 0.00055 -0.00043 14 4XZ -0.00002 0.00097 0.00500 -0.00037 -0.00199 15 4YZ 0.00002 -0.00014 -0.00048 -0.00016 0.00042 16 2 H 1S 0.00021 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0.21453 72 2S 0.10829 0.14219 73 11 H 1S -0.00053 -0.00859 0.21517 74 2S -0.00827 -0.02577 0.10602 0.13734 75 12 C 1S 0.00000 0.00000 0.00000 0.00002 2.05245 76 2S 0.00000 0.00013 0.00000 -0.00031 -0.01388 77 2PX 0.00000 0.00002 0.00001 0.00032 0.00000 78 2PY 0.00000 0.00042 -0.00001 -0.00086 0.00000 79 2PZ 0.00000 0.00002 -0.00001 -0.00035 0.00000 80 3S 0.00012 0.00176 -0.00084 -0.00524 -0.02823 81 3PX -0.00001 0.00003 0.00009 0.00048 0.00000 82 3PY 0.00026 0.00279 -0.00045 -0.00221 0.00000 83 3PZ -0.00001 -0.00003 -0.00083 -0.00318 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00001 -0.00113 85 4YY 0.00000 -0.00001 0.00000 -0.00003 -0.00135 86 4ZZ 0.00000 0.00000 0.00000 0.00004 -0.00128 87 4XY 0.00000 -0.00001 0.00000 -0.00002 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 89 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 90 13 C 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 91 2S 0.00000 0.00001 0.00000 0.00025 -0.00056 92 2PX 0.00000 0.00000 0.00000 -0.00005 -0.00122 93 2PY 0.00000 0.00003 -0.00001 0.00048 -0.00084 94 2PZ 0.00000 0.00000 -0.00001 -0.00011 -0.00090 95 3S 0.00001 0.00023 0.00016 0.00263 -0.00078 96 3PX 0.00000 0.00001 -0.00009 -0.00037 -0.00106 97 3PY 0.00000 0.00011 0.00073 0.00364 -0.00083 98 3PZ 0.00000 0.00000 -0.00035 -0.00099 -0.00049 99 4XX 0.00000 0.00000 0.00000 -0.00003 -0.00003 100 4YY 0.00000 0.00000 0.00000 -0.00004 0.00001 101 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00001 102 4XY 0.00000 0.00000 0.00000 0.00000 -0.00009 103 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00010 104 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00007 105 14 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 106 2S 0.00000 -0.00001 0.00001 -0.00009 0.00017 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00195 108 2S 0.00000 -0.00015 0.00000 -0.00001 -0.00108 109 16 H 1S 0.00000 0.00001 -0.00001 0.00063 0.00000 110 2S -0.00001 -0.00009 0.00063 0.00390 0.00020 76 77 78 79 80 76 2S 0.32858 77 2PX 0.00000 0.36527 78 2PY 0.00000 0.00000 0.41396 79 2PZ 0.00000 0.00000 0.00000 0.38780 80 3S 0.19359 0.00000 0.00000 0.00000 0.21077 81 3PX 0.00000 0.09868 0.00000 0.00000 0.00000 82 3PY 0.00000 0.00000 0.07497 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.08943 0.00000 84 4XX -0.00691 0.00000 0.00000 0.00000 -0.00345 85 4YY -0.00214 0.00000 0.00000 0.00000 -0.00143 86 4ZZ -0.00395 0.00000 0.00000 0.00000 -0.00188 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 C 1S -0.00060 -0.00141 -0.00078 -0.00087 0.00022 91 2S 0.01187 0.02037 0.01124 0.01204 0.00456 92 2PX 0.01856 -0.00179 0.01936 0.03547 0.00494 93 2PY 0.01223 0.02035 0.00101 0.00948 0.00958 94 2PZ 0.01316 0.03035 0.01092 0.00044 0.00775 95 3S 0.01484 0.02309 0.00880 0.01334 -0.00506 96 3PX 0.01296 0.00351 0.00899 0.02073 -0.00320 97 3PY 0.00945 0.00841 -0.00242 0.00430 0.00699 98 3PZ 0.00551 0.01438 0.00436 0.00146 0.00466 99 4XX 0.00037 -0.00086 0.00073 0.00091 0.00091 100 4YY -0.00035 -0.00002 -0.00043 0.00003 -0.00082 101 4ZZ -0.00025 0.00004 0.00009 -0.00060 0.00017 102 4XY 0.00096 0.00025 -0.00003 0.00125 0.00024 103 4XZ 0.00093 0.00023 0.00103 -0.00006 0.00026 104 4YZ 0.00074 0.00115 -0.00003 0.00004 0.00022 105 14 H 1S -0.00019 -0.00015 -0.00048 -0.00005 -0.00272 106 2S -0.00267 -0.00205 -0.00619 -0.00010 -0.00812 107 15 H 1S 0.03074 0.02516 0.02147 0.05179 0.04231 108 2S 0.01155 0.01640 0.01380 0.03549 0.03460 109 16 H 1S -0.00019 -0.00024 -0.00002 -0.00040 -0.00112 110 2S -0.00346 -0.00315 0.00014 -0.00601 -0.00369 81 82 83 84 85 81 3PX 0.11153 82 3PY 0.00000 0.04789 83 3PZ 0.00000 0.00000 0.08313 84 4XX 0.00000 0.00000 0.00000 0.00089 85 4YY 0.00000 0.00000 0.00000 -0.00007 0.00115 86 4ZZ 0.00000 0.00000 0.00000 0.00009 -0.00008 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 C 1S -0.00092 -0.00042 0.00016 -0.00002 0.00001 91 2S 0.01216 0.00475 0.00100 0.00033 -0.00034 92 2PX 0.00576 0.00892 0.01352 -0.00069 -0.00007 93 2PY 0.00608 -0.00021 -0.00102 0.00063 -0.00048 94 2PZ 0.01273 0.00352 0.00278 0.00071 -0.00009 95 3S 0.01585 0.00225 0.00025 0.00076 -0.00077 96 3PX 0.02180 0.00760 0.01397 -0.00128 0.00026 97 3PY 0.00353 -0.00011 -0.00054 0.00040 -0.00082 98 3PZ 0.01141 0.00135 0.00763 0.00104 -0.00027 99 4XX -0.00151 0.00062 0.00131 -0.00001 -0.00003 100 4YY 0.00017 -0.00047 0.00019 -0.00005 0.00005 101 4ZZ 0.00104 -0.00029 -0.00102 0.00005 -0.00008 102 4XY 0.00002 0.00000 0.00013 -0.00003 0.00000 103 4XZ -0.00002 0.00011 0.00007 0.00000 -0.00007 104 4YZ 0.00017 0.00000 0.00004 -0.00001 0.00000 105 14 H 1S -0.00037 -0.00045 0.00034 -0.00001 0.00010 106 2S -0.00298 -0.00322 0.00166 -0.00023 0.00096 107 15 H 1S 0.00885 0.01091 0.02306 -0.00030 -0.00095 108 2S 0.00565 0.01007 0.02224 0.00041 -0.00160 109 16 H 1S -0.00025 -0.00049 -0.00225 0.00001 -0.00001 110 2S -0.00126 -0.00045 -0.00783 0.00010 -0.00028 86 87 88 89 90 86 4ZZ 0.00094 87 4XY 0.00000 0.00095 88 4XZ 0.00000 0.00000 0.00067 89 4YZ 0.00000 0.00000 0.00000 0.00115 90 13 C 1S 0.00000 -0.00009 -0.00008 -0.00008 2.05425 91 2S -0.00006 0.00095 0.00078 0.00080 -0.01359 92 2PX 0.00014 0.00016 0.00014 0.00129 0.00000 93 2PY 0.00031 -0.00001 0.00105 -0.00001 0.00000 94 2PZ -0.00052 0.00132 -0.00007 0.00003 0.00000 95 3S -0.00029 0.00050 0.00024 0.00045 -0.03429 96 3PX 0.00065 0.00001 0.00000 0.00035 0.00000 97 3PY 0.00011 -0.00001 0.00013 -0.00002 0.00000 98 3PZ -0.00083 0.00026 0.00003 0.00003 0.00000 99 4XX 0.00002 -0.00001 0.00000 -0.00008 -0.00095 100 4YY -0.00009 0.00001 -0.00011 0.00001 -0.00152 101 4ZZ 0.00003 -0.00011 0.00002 -0.00002 -0.00138 102 4XY -0.00005 0.00001 0.00000 0.00002 0.00000 103 4XZ 0.00001 -0.00001 0.00003 0.00000 0.00000 104 4YZ -0.00002 0.00001 -0.00001 0.00000 0.00000 105 14 H 1S -0.00001 0.00003 -0.00001 0.00002 -0.00197 106 2S -0.00027 0.00007 -0.00006 0.00006 -0.00116 107 15 H 1S 0.00187 0.00108 0.00192 0.00213 0.00000 108 2S 0.00282 0.00025 0.00033 0.00049 0.00027 109 16 H 1S 0.00008 -0.00001 0.00005 0.00000 -0.00201 110 2S 0.00080 -0.00005 0.00019 -0.00003 -0.00097 91 92 93 94 95 91 2S 0.32094 92 2PX 0.00000 0.34491 93 2PY 0.00000 0.00000 0.41157 94 2PZ 0.00000 0.00000 0.00000 0.39499 95 3S 0.23879 0.00000 0.00000 0.00000 0.29360 96 3PX 0.00000 0.12171 0.00000 0.00000 0.00000 97 3PY 0.00000 0.00000 0.09039 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.10191 0.00000 99 4XX -0.00940 0.00000 0.00000 0.00000 -0.00736 100 4YY 0.00139 0.00000 0.00000 0.00000 0.00149 101 4ZZ -0.00125 0.00000 0.00000 0.00000 -0.00031 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.03177 0.00026 0.09682 0.00120 0.03597 106 2S 0.01562 -0.00004 0.06063 0.00080 0.01331 107 15 H 1S -0.00024 -0.00034 -0.00001 -0.00039 -0.00442 108 2S -0.00402 -0.00545 -0.00013 -0.00538 -0.01661 109 16 H 1S 0.03247 0.00962 0.01229 0.07671 0.04030 110 2S 0.01562 0.00597 0.00788 0.04558 0.01783 96 97 98 99 100 96 3PX 0.14698 97 3PY 0.00000 0.06339 98 3PZ 0.00000 0.00000 0.09032 99 4XX 0.00000 0.00000 0.00000 0.00137 100 4YY 0.00000 0.00000 0.00000 -0.00013 0.00173 101 4ZZ 0.00000 0.00000 0.00000 -0.00004 -0.00024 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00014 0.05192 0.00020 -0.00095 0.00733 106 2S -0.00027 0.04997 0.00009 -0.00144 0.00615 107 15 H 1S -0.00289 -0.00020 -0.00200 0.00003 -0.00001 108 2S -0.01156 -0.00053 -0.00658 0.00021 -0.00041 109 16 H 1S 0.00519 0.00532 0.04264 -0.00093 -0.00111 110 2S 0.00462 0.00552 0.03913 -0.00101 -0.00284 101 102 103 104 105 101 4ZZ 0.00147 102 4XY 0.00000 0.00043 103 4XZ 0.00000 0.00000 0.00052 104 4YZ 0.00000 0.00000 0.00000 0.00060 105 14 H 1S -0.00109 0.00000 0.00001 0.00012 0.21453 106 2S -0.00311 0.00000 0.00000 0.00001 0.10829 107 15 H 1S 0.00007 -0.00001 0.00006 0.00000 -0.00002 108 2S 0.00084 -0.00004 0.00017 -0.00003 -0.00099 109 16 H 1S 0.00482 0.00021 0.00092 0.00155 -0.00053 110 2S 0.00486 0.00005 0.00015 0.00028 -0.00827 106 107 108 109 110 106 2S 0.14219 107 15 H 1S -0.00110 0.21730 108 2S -0.00521 0.11673 0.16668 109 16 H 1S -0.00859 0.00000 0.00039 0.21517 110 2S -0.02577 0.00042 0.00464 0.10602 0.13734 Gross orbital populations: 1 1 1 C 1S 1.99209 2 2S 0.69808 3 2PX 0.57339 4 2PY 0.74476 5 2PZ 0.71319 6 3S 0.60741 7 3PX 0.41474 8 3PY 0.22770 9 3PZ 0.31604 10 4XX -0.02015 11 4YY 0.00176 12 4ZZ 0.00727 13 4XY 0.00611 14 4XZ 0.00290 15 4YZ 0.01224 16 2 H 1S 0.52903 17 2S 0.31873 18 3 H 1S 0.52921 19 2S 0.32549 20 4 C 1S 1.99209 21 2S 0.69808 22 2PX 0.57339 23 2PY 0.74476 24 2PZ 0.71319 25 3S 0.60741 26 3PX 0.41474 27 3PY 0.22770 28 3PZ 0.31604 29 4XX -0.02015 30 4YY 0.00176 31 4ZZ 0.00727 32 4XY 0.00611 33 4XZ 0.00290 34 4YZ 0.01224 35 5 H 1S 0.52921 36 2S 0.32549 37 6 H 1S 0.52903 38 2S 0.31873 39 7 C 1S 1.99185 40 2S 0.70935 41 2PX 0.64241 42 2PY 0.75039 43 2PZ 0.67937 44 3S 0.49130 45 3PX 0.32132 46 3PY 0.19553 47 3PZ 0.29024 48 4XX -0.01238 49 4YY 0.00187 50 4ZZ -0.00540 51 4XY 0.00867 52 4XZ 0.00528 53 4YZ 0.00989 54 8 H 1S 0.53357 55 2S 0.34595 56 9 C 1S 1.99218 57 2S 0.70172 58 2PX 0.60046 59 2PY 0.73022 60 2PZ 0.69996 61 3S 0.62304 62 3PX 0.37682 63 3PY 0.28780 64 3PZ 0.31367 65 4XX -0.01613 66 4YY 0.01096 67 4ZZ 0.00287 68 4XY 0.00384 69 4XZ 0.00452 70 4YZ 0.00496 71 10 H 1S 0.53023 72 2S 0.32949 73 11 H 1S 0.53077 74 2S 0.31341 75 12 C 1S 1.99185 76 2S 0.70935 77 2PX 0.64241 78 2PY 0.75039 79 2PZ 0.67937 80 3S 0.49130 81 3PX 0.32132 82 3PY 0.19553 83 3PZ 0.29024 84 4XX -0.01238 85 4YY 0.00187 86 4ZZ -0.00540 87 4XY 0.00867 88 4XZ 0.00528 89 4YZ 0.00989 90 13 C 1S 1.99218 91 2S 0.70172 92 2PX 0.60046 93 2PY 0.73022 94 2PZ 0.69996 95 3S 0.62304 96 3PX 0.37682 97 3PY 0.28780 98 3PZ 0.31367 99 4XX -0.01613 100 4YY 0.01096 101 4ZZ 0.00287 102 4XY 0.00384 103 4XZ 0.00452 104 4YZ 0.00496 105 14 H 1S 0.53023 106 2S 0.32949 107 15 H 1S 0.53357 108 2S 0.34595 109 16 H 1S 0.53077 110 2S 0.31341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.023116 0.382184 0.376815 0.570245 -0.038184 -0.034304 2 H 0.382184 0.553319 -0.042359 -0.034304 0.004828 -0.007933 3 H 0.376815 -0.042359 0.570651 -0.038184 -0.008126 0.004828 4 C 0.570245 -0.034304 -0.038184 5.023116 0.376815 0.382184 5 H -0.038184 0.004828 -0.008126 0.376815 0.570651 -0.042359 6 H -0.034304 -0.007933 0.004828 0.382184 -0.042359 0.553318 7 C -0.022235 0.000448 0.000524 -0.013624 0.000309 -0.002515 8 H -0.000100 -0.000006 0.000006 0.000600 -0.000044 0.000400 9 C -0.014198 0.000601 0.000868 0.090642 -0.008624 -0.007011 10 H 0.000937 -0.000023 -0.000025 -0.004596 0.000387 -0.000779 11 H -0.006334 -0.000001 0.000433 -0.013431 -0.002766 0.000918 12 C -0.013624 -0.002515 0.000309 -0.022235 0.000524 0.000448 13 C 0.090642 -0.007011 -0.008624 -0.014198 0.000868 0.000601 14 H -0.004596 -0.000779 0.000387 0.000937 -0.000025 -0.000023 15 H 0.000600 0.000400 -0.000044 -0.000100 0.000006 -0.000006 16 H -0.013430 0.000917 -0.002766 -0.006334 0.000433 -0.000001 7 8 9 10 11 12 1 C -0.022235 -0.000100 -0.014198 0.000937 -0.006334 -0.013624 2 H 0.000448 -0.000006 0.000601 -0.000023 -0.000001 -0.002515 3 H 0.000524 0.000006 0.000868 -0.000025 0.000433 0.000309 4 C -0.013624 0.000600 0.090642 -0.004596 -0.013431 -0.022235 5 H 0.000309 -0.000044 -0.008624 0.000387 -0.002766 0.000524 6 H -0.002515 0.000400 -0.007011 -0.000779 0.000918 0.000448 7 C 4.789081 0.369500 0.564507 -0.026899 -0.029618 0.546477 8 H 0.369500 0.617449 -0.059617 -0.007310 0.005452 -0.045290 9 C 0.564507 -0.059617 5.097541 0.362287 0.370661 -0.043039 10 H -0.026899 -0.007310 0.362287 0.573309 -0.043161 0.005466 11 H -0.029618 0.005452 0.370661 -0.043161 0.564548 -0.013396 12 C 0.546477 -0.045290 -0.043039 0.005466 -0.013396 4.789080 13 C -0.043039 0.006653 -0.030612 0.000390 0.005838 0.564507 14 H 0.005466 -0.000159 0.000390 -0.000007 -0.000092 -0.026899 15 H -0.045290 -0.008003 0.006653 -0.000159 -0.000012 0.369500 16 H -0.013395 -0.000012 0.005838 -0.000092 0.005138 -0.029618 13 14 15 16 1 C 0.090642 -0.004596 0.000600 -0.013430 2 H -0.007011 -0.000779 0.000400 0.000917 3 H -0.008624 0.000387 -0.000044 -0.002766 4 C -0.014198 0.000937 -0.000100 -0.006334 5 H 0.000868 -0.000025 0.000006 0.000433 6 H 0.000601 -0.000023 -0.000006 -0.000001 7 C -0.043039 0.005466 -0.045290 -0.013395 8 H 0.006653 -0.000159 -0.008003 -0.000012 9 C -0.030612 0.000390 0.006653 0.005838 10 H 0.000390 -0.000007 -0.000159 -0.000092 11 H 0.005838 -0.000092 -0.000012 0.005138 12 C 0.564507 -0.026899 0.369500 -0.029618 13 C 5.097541 0.362287 -0.059617 0.370661 14 H 0.362287 0.573309 -0.007310 -0.043161 15 H -0.059617 -0.007310 0.617449 0.005452 16 H 0.370661 -0.043161 0.005452 0.564548 Mulliken charges: 1 1 C -0.297535 2 H 0.152234 3 H 0.145307 4 C -0.297535 5 H 0.145308 6 H 0.152235 7 C -0.079697 8 H 0.120480 9 C -0.336887 10 H 0.140275 11 H 0.155821 12 C -0.079696 13 C -0.336887 14 H 0.140275 15 H 0.120480 16 H 0.155821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000007 4 C 0.000008 7 C 0.040784 9 C -0.040791 12 C 0.040784 13 C -0.040791 APT charges: 1 1 C -0.890850 2 H 0.406713 3 H 0.465707 4 C -0.890850 5 H 0.465708 6 H 0.406713 7 C -0.489049 8 H 0.484955 9 C -0.832685 10 H 0.526404 11 H 0.328804 12 C -0.489050 13 C -0.832685 14 H 0.526405 15 H 0.484955 16 H 0.328804 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018430 4 C -0.018430 7 C -0.004094 9 C 0.022524 12 C -0.004095 13 C 0.022525 Electronic spatial extent (au): = 615.1456 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3943 Y= 0.0000 Z= 0.0066 Tot= 0.3944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6397 YY= -35.6271 ZZ= -36.6987 XY= 0.0000 XZ= 2.5886 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9845 YY= 2.0281 ZZ= 0.9564 XY= 0.0000 XZ= 2.5886 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6318 YYY= 0.0000 ZZZ= 0.1695 XYY= 1.1115 XXY= 0.0000 XXZ= -1.8787 XZZ= 1.1864 YZZ= 0.0000 YYZ= -1.1639 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1258 YYYY= -313.5802 ZZZZ= -102.6196 XXXY= -0.0001 XXXZ= 16.8038 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 2.7290 ZZZY= 0.0000 XXYY= -122.2787 XXZZ= -82.8067 YYZZ= -71.9662 XXYZ= 0.0000 YYXZ= 4.1388 ZZXY= 0.0000 N-N= 2.239832579782D+02 E-N=-9.900908264539D+02 KE= 2.321593920314D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185307 15.884895 2 O -10.185294 15.882251 3 O -10.180973 15.878643 4 O -10.180382 15.889376 5 O -10.175700 15.876229 6 O -10.175197 15.885938 7 O -0.800264 1.459452 8 O -0.739311 1.504168 9 O -0.710801 1.510877 10 O -0.617144 1.380732 11 O -0.575811 1.289971 12 O -0.514845 1.306495 13 O -0.484993 0.939420 14 O -0.458414 0.945739 15 O -0.421554 1.228832 16 O -0.401228 1.247941 17 O -0.399904 1.130149 18 O -0.361254 1.135903 19 O -0.350040 1.226348 20 O -0.337462 1.174032 21 O -0.335089 0.968368 22 O -0.221105 1.137819 23 O -0.218921 1.196120 24 V -0.008602 1.398182 25 V 0.019584 1.404218 26 V 0.096113 0.931843 27 V 0.109806 0.882093 28 V 0.125102 1.613570 29 V 0.143897 0.879598 30 V 0.146745 1.063227 31 V 0.152167 0.997871 32 V 0.172589 1.036923 33 V 0.203534 1.222061 34 V 0.205530 0.992448 35 V 0.239714 1.091914 36 V 0.250015 1.128418 37 V 0.293467 1.369465 38 V 0.324236 1.238539 39 V 0.364901 1.499046 40 V 0.431818 1.411322 41 V 0.466038 1.532490 42 V 0.505008 1.574751 43 V 0.523900 1.618743 44 V 0.555611 1.879862 45 V 0.577123 1.939557 46 V 0.584256 1.751120 47 V 0.615809 1.783523 48 V 0.627046 2.388069 49 V 0.643079 2.068223 50 V 0.657927 2.211941 51 V 0.672460 1.947961 52 V 0.675424 2.385037 53 V 0.730265 2.462844 54 V 0.745279 2.539882 55 V 0.821012 2.570330 56 V 0.854567 2.813904 57 V 0.864381 2.532458 58 V 0.864605 2.888843 59 V 0.867206 2.865641 60 V 0.884810 2.849889 61 V 0.893859 2.572628 62 V 0.938567 2.742363 63 V 0.954065 2.625988 64 V 0.961268 2.620715 65 V 0.989675 2.655348 66 V 1.007515 2.267280 67 V 1.059711 2.315851 68 V 1.070440 2.305370 69 V 1.111728 2.483517 70 V 1.160853 2.262658 71 V 1.232201 2.332394 72 V 1.288517 2.253039 73 V 1.386703 2.461813 74 V 1.397956 2.553845 75 V 1.495522 2.678766 76 V 1.529708 2.643649 77 V 1.609278 2.800346 78 V 1.612277 2.739859 79 V 1.739608 2.933866 80 V 1.765007 2.937620 81 V 1.829715 3.011940 82 V 1.921685 3.075446 83 V 1.932273 3.255102 84 V 1.961078 3.111341 85 V 1.975767 3.274097 86 V 1.992858 3.313085 87 V 2.035614 3.415014 88 V 2.053451 3.288609 89 V 2.090326 3.447419 90 V 2.130531 3.536844 91 V 2.195237 3.547522 92 V 2.197774 3.484848 93 V 2.252003 3.599256 94 V 2.277814 3.511745 95 V 2.278320 3.519844 96 V 2.431922 3.691525 97 V 2.528526 4.114953 98 V 2.576604 4.024253 99 V 2.604569 4.395006 100 V 2.609234 3.964821 101 V 2.671197 4.158391 102 V 2.700699 4.543460 103 V 2.870208 4.727180 104 V 3.050019 4.809410 105 V 4.120154 10.153625 106 V 4.228970 10.370549 107 V 4.279249 10.129170 108 V 4.287425 10.294642 109 V 4.432526 10.396476 110 V 4.536931 10.242776 Total kinetic energy from orbitals= 2.321593920314D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.577 0.000 137.842 12.364 0.000 74.236 Calling FoFJK, ICntrl= 100147 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 -0.000007268 0.000001251 0.000002539 2 1 0.000000060 0.000003692 0.000000869 3 1 0.000005602 -0.000004236 -0.000000287 4 6 -0.000007531 -0.000001840 0.000003649 5 1 0.000005680 0.000004388 -0.000000370 6 1 0.000000130 -0.000003322 0.000000280 7 6 0.000009088 0.000004117 -0.000000126 8 1 0.000001079 0.000000728 0.000000967 9 6 0.000004284 -0.000009205 -0.000003294 10 1 -0.000008663 -0.000000342 0.000002506 11 1 -0.000004161 -0.000002859 -0.000003407 12 6 0.000009014 -0.000004340 0.000000145 13 6 0.000004232 0.000009668 -0.000002963 14 1 -0.000008683 0.000000412 0.000002575 15 1 0.000001054 -0.000000743 0.000000910 16 1 -0.000003917 0.000002631 -0.000003992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009668 RMS 0.000004422 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013824 RMS 0.000003688 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02958 0.00164 0.00552 0.00685 0.01237 Eigenvalues --- 0.01446 0.01597 0.01667 0.01863 0.01902 Eigenvalues --- 0.02069 0.02234 0.02312 0.02586 0.02924 Eigenvalues --- 0.03744 0.04749 0.04936 0.05672 0.06271 Eigenvalues --- 0.06670 0.07573 0.08557 0.09936 0.11166 Eigenvalues --- 0.12451 0.12672 0.15899 0.30503 0.31838 Eigenvalues --- 0.33975 0.35266 0.35412 0.35985 0.36080 Eigenvalues --- 0.36106 0.36502 0.36649 0.36979 0.45348 Eigenvalues --- 0.45524 0.50080 Eigenvectors required to have negative eigenvalues: R4 R8 D44 D47 D35 1 -0.56167 -0.51130 -0.22804 -0.19266 0.18988 A26 D32 D1 D6 R9 1 -0.16663 0.15895 -0.15746 0.15201 -0.15047 RFO step: Lambda0=2.965567427D-10 Lambda=-2.82883067D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013673 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04882 0.00000 0.00000 0.00000 0.00000 2.04881 R2 2.05278 0.00000 0.00000 -0.00001 -0.00001 2.05278 R3 2.61929 -0.00001 0.00000 -0.00001 -0.00001 2.61928 R4 4.29375 0.00000 0.00000 -0.00007 -0.00007 4.29368 R5 4.58199 -0.00001 0.00000 -0.00036 -0.00036 4.58162 R6 2.05278 0.00000 0.00000 -0.00001 -0.00001 2.05278 R7 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R8 4.29374 0.00001 0.00000 -0.00006 -0.00006 4.29368 R9 4.58198 0.00000 0.00000 -0.00036 -0.00036 4.58163 R10 4.49737 0.00000 0.00000 -0.00053 -0.00053 4.49684 R11 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R12 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R13 2.65924 0.00000 0.00000 0.00002 0.00002 2.65926 R14 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R15 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 R16 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R17 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R18 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R19 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 A1 2.00996 0.00000 0.00000 0.00000 0.00000 2.00996 A2 2.09540 0.00000 0.00000 -0.00006 -0.00006 2.09534 A3 1.59390 0.00000 0.00000 0.00009 0.00009 1.59399 A4 2.04171 0.00000 0.00000 0.00013 0.00013 2.04184 A5 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A6 1.58459 0.00000 0.00000 -0.00013 -0.00013 1.58446 A7 1.30275 0.00000 0.00000 -0.00010 -0.00010 1.30265 A8 1.90448 0.00000 0.00000 -0.00004 -0.00004 1.90444 A9 1.72615 -0.00001 0.00000 -0.00008 -0.00008 1.72607 A10 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A11 2.09540 0.00000 0.00000 -0.00006 -0.00006 2.09534 A12 1.90448 0.00000 0.00000 -0.00004 -0.00004 1.90444 A13 1.72614 0.00000 0.00000 -0.00007 -0.00007 1.72607 A14 2.00996 0.00000 0.00000 0.00000 0.00000 2.00996 A15 1.58459 0.00000 0.00000 -0.00013 -0.00013 1.58446 A16 1.59390 0.00000 0.00000 0.00008 0.00008 1.59399 A17 2.04172 0.00000 0.00000 0.00012 0.00012 2.04184 A18 2.07107 0.00000 0.00000 0.00004 0.00004 2.07111 A19 2.05800 0.00000 0.00000 0.00005 0.00005 2.05804 A20 2.12990 -0.00001 0.00000 -0.00009 -0.00009 2.12981 A21 1.78453 0.00001 0.00000 0.00019 0.00019 1.78472 A22 1.82361 -0.00001 0.00000 -0.00013 -0.00013 1.82348 A23 2.09492 0.00000 0.00000 0.00009 0.00009 2.09501 A24 2.10580 0.00000 0.00000 -0.00004 -0.00004 2.10576 A25 1.99837 0.00000 0.00000 -0.00003 -0.00003 1.99834 A26 1.48770 0.00000 0.00000 0.00010 0.00010 1.48780 A27 2.12990 -0.00001 0.00000 -0.00009 -0.00009 2.12981 A28 2.05800 0.00000 0.00000 0.00005 0.00005 2.05804 A29 2.07107 0.00000 0.00000 0.00004 0.00004 2.07111 A30 1.78452 0.00001 0.00000 0.00019 0.00019 1.78472 A31 1.82361 -0.00001 0.00000 -0.00014 -0.00014 1.82348 A32 2.09492 0.00000 0.00000 0.00009 0.00009 2.09501 A33 2.10580 0.00000 0.00000 -0.00004 -0.00004 2.10576 A34 1.99837 0.00000 0.00000 -0.00003 -0.00003 1.99834 D1 2.69223 0.00000 0.00000 0.00010 0.00010 2.69233 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.80170 0.00000 0.00000 -0.00005 -0.00005 -1.80174 D4 -2.24109 0.00000 0.00000 -0.00006 -0.00006 -2.24115 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.69224 0.00000 0.00000 -0.00009 -0.00009 -2.69233 D7 1.78925 0.00000 0.00000 -0.00014 -0.00014 1.78911 D8 1.34986 0.00000 0.00000 -0.00015 -0.00015 1.34970 D9 -1.78926 0.00000 0.00000 0.00015 0.00015 -1.78911 D10 1.80169 0.00000 0.00000 0.00006 0.00006 1.80174 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 -0.43940 0.00000 0.00000 0.00000 0.00000 -0.43941 D13 -1.34987 0.00000 0.00000 0.00016 0.00016 -1.34970 D14 2.24108 0.00000 0.00000 0.00006 0.00006 2.24115 D15 0.43939 0.00000 0.00000 0.00002 0.00002 0.43941 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 1.27556 0.00000 0.00000 -0.00004 -0.00004 1.27552 D18 -0.92011 0.00000 0.00000 -0.00018 -0.00018 -0.92029 D19 -2.99715 0.00000 0.00000 -0.00004 -0.00004 -2.99719 D20 1.09037 -0.00001 0.00000 -0.00018 -0.00018 1.09019 D21 -0.86361 0.00000 0.00000 -0.00001 -0.00001 -0.86361 D22 -3.05927 0.00000 0.00000 -0.00015 -0.00015 -3.05942 D23 0.86362 0.00000 0.00000 0.00000 0.00000 0.86361 D24 3.05928 0.00000 0.00000 0.00013 0.00013 3.05942 D25 2.99716 0.00000 0.00000 0.00003 0.00003 2.99719 D26 -1.09036 0.00000 0.00000 0.00017 0.00017 -1.09019 D27 -1.27555 0.00000 0.00000 0.00003 0.00003 -1.27552 D28 0.92012 0.00000 0.00000 0.00017 0.00017 0.92029 D29 -0.86265 0.00000 0.00000 -0.00018 -0.00018 -0.86282 D30 1.89106 0.00000 0.00000 0.00008 0.00008 1.89114 D31 -0.11440 0.00000 0.00000 0.00006 0.00006 -0.11434 D32 -2.80344 0.00000 0.00000 0.00000 0.00000 -2.80344 D33 -1.01084 0.00000 0.00000 0.00006 0.00006 -1.01078 D34 -3.01629 0.00000 0.00000 0.00004 0.00004 -3.01625 D35 0.57785 0.00000 0.00000 -0.00002 -0.00002 0.57783 D36 -2.90361 0.00000 0.00000 -0.00001 -0.00001 -2.90362 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.90361 0.00000 0.00000 0.00002 0.00002 2.90362 D40 -2.13068 -0.00001 0.00000 -0.00020 -0.00020 -2.13088 D41 1.43997 -0.00001 0.00000 -0.00029 -0.00029 1.43968 D42 1.01084 0.00000 0.00000 -0.00006 -0.00006 1.01078 D43 3.01629 0.00000 0.00000 -0.00004 -0.00004 3.01625 D44 -0.57785 0.00000 0.00000 0.00002 0.00002 -0.57783 D45 -1.89106 0.00000 0.00000 -0.00007 -0.00007 -1.89114 D46 0.11439 0.00000 0.00000 -0.00006 -0.00006 0.11434 D47 2.80344 0.00000 0.00000 0.00000 0.00000 2.80344 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000410 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-1.399587D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0842 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0863 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3861 -DE/DX = 0.0 ! ! R4 R(1,13) 2.2722 -DE/DX = 0.0 ! ! R5 R(1,16) 2.4247 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0863 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0842 -DE/DX = 0.0 ! ! R8 R(4,9) 2.2721 -DE/DX = 0.0 ! ! R9 R(4,11) 2.4247 -DE/DX = 0.0 ! ! R10 R(5,11) 2.3799 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0891 -DE/DX = 0.0 ! ! R12 R(7,9) 1.3831 -DE/DX = 0.0 ! ! R13 R(7,12) 1.4072 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0873 -DE/DX = 0.0 ! ! R15 R(9,11) 1.084 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3831 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0891 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0873 -DE/DX = 0.0 ! ! R19 R(13,16) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.162 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0573 -DE/DX = 0.0 ! ! A3 A(2,1,13) 91.3237 -DE/DX = 0.0 ! ! A4 A(2,1,16) 116.9815 -DE/DX = 0.0 ! ! A5 A(3,1,4) 119.9683 -DE/DX = 0.0 ! ! A6 A(3,1,13) 90.7902 -DE/DX = 0.0 ! ! A7 A(3,1,16) 74.6422 -DE/DX = 0.0 ! ! A8 A(4,1,13) 109.1185 -DE/DX = 0.0 ! ! A9 A(4,1,16) 98.9009 -DE/DX = 0.0 ! ! A10 A(1,4,5) 119.9681 -DE/DX = 0.0 ! ! A11 A(1,4,6) 120.0573 -DE/DX = 0.0 ! ! A12 A(1,4,9) 109.1185 -DE/DX = 0.0 ! ! A13 A(1,4,11) 98.9005 -DE/DX = 0.0 ! ! A14 A(5,4,6) 115.162 -DE/DX = 0.0 ! ! A15 A(5,4,9) 90.7901 -DE/DX = 0.0 ! ! A16 A(6,4,9) 91.324 -DE/DX = 0.0 ! ! A17 A(6,4,11) 116.9819 -DE/DX = 0.0 ! ! A18 A(8,7,9) 118.6634 -DE/DX = 0.0 ! ! A19 A(8,7,12) 117.9146 -DE/DX = 0.0 ! ! A20 A(9,7,12) 122.0341 -DE/DX = 0.0 ! ! A21 A(4,9,7) 102.2458 -DE/DX = 0.0 ! ! A22 A(4,9,10) 104.4851 -DE/DX = 0.0 ! ! A23 A(7,9,10) 120.03 -DE/DX = 0.0 ! ! A24 A(7,9,11) 120.6535 -DE/DX = 0.0 ! ! A25 A(10,9,11) 114.4979 -DE/DX = 0.0 ! ! A26 A(5,11,9) 85.2391 -DE/DX = 0.0 ! ! A27 A(7,12,13) 122.0341 -DE/DX = 0.0 ! ! A28 A(7,12,15) 117.9145 -DE/DX = 0.0 ! ! A29 A(13,12,15) 118.6634 -DE/DX = 0.0 ! ! A30 A(1,13,12) 102.2457 -DE/DX = 0.0 ! ! A31 A(1,13,14) 104.4852 -DE/DX = 0.0 ! ! A32 A(12,13,14) 120.03 -DE/DX = 0.0 ! ! A33 A(12,13,16) 120.6535 -DE/DX = 0.0 ! ! A34 A(14,13,16) 114.498 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 154.2537 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -103.2295 -DE/DX = 0.0 ! ! D4 D(2,1,4,11) -128.405 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -0.0003 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -154.254 -DE/DX = 0.0 ! ! D7 D(3,1,4,9) 102.5165 -DE/DX = 0.0 ! ! D8 D(3,1,4,11) 77.3411 -DE/DX = 0.0 ! ! D9 D(13,1,4,5) -102.5172 -DE/DX = 0.0 ! ! D10 D(13,1,4,6) 103.2291 -DE/DX = 0.0 ! ! D11 D(13,1,4,9) -0.0004 -DE/DX = 0.0 ! ! D12 D(13,1,4,11) -25.1759 -DE/DX = 0.0 ! ! D13 D(16,1,4,5) -77.3416 -DE/DX = 0.0 ! ! D14 D(16,1,4,6) 128.4047 -DE/DX = 0.0 ! ! D15 D(16,1,4,9) 25.1752 -DE/DX = 0.0 ! ! D16 D(16,1,4,11) -0.0003 -DE/DX = 0.0 ! ! D17 D(2,1,13,12) 73.0841 -DE/DX = 0.0 ! ! D18 D(2,1,13,14) -52.7182 -DE/DX = 0.0 ! ! D19 D(3,1,13,12) -171.724 -DE/DX = 0.0 ! ! D20 D(3,1,13,14) 62.4737 -DE/DX = 0.0 ! ! D21 D(4,1,13,12) -49.4809 -DE/DX = 0.0 ! ! D22 D(4,1,13,14) -175.2832 -DE/DX = 0.0 ! ! D23 D(1,4,9,7) 49.4817 -DE/DX = 0.0 ! ! D24 D(1,4,9,10) 175.284 -DE/DX = 0.0 ! ! D25 D(5,4,9,7) 171.7246 -DE/DX = 0.0 ! ! D26 D(5,4,9,10) -62.4731 -DE/DX = 0.0 ! ! D27 D(6,4,9,7) -73.0835 -DE/DX = 0.0 ! ! D28 D(6,4,9,10) 52.7189 -DE/DX = 0.0 ! ! D29 D(9,5,11,4) -49.426 -DE/DX = 0.0 ! ! D30 D(8,7,9,4) 108.3495 -DE/DX = 0.0 ! ! D31 D(8,7,9,10) -6.5545 -DE/DX = 0.0 ! ! D32 D(8,7,9,11) -160.6255 -DE/DX = 0.0 ! ! D33 D(12,7,9,4) -57.9168 -DE/DX = 0.0 ! ! D34 D(12,7,9,10) -172.8209 -DE/DX = 0.0 ! ! D35 D(12,7,9,11) 33.1082 -DE/DX = 0.0 ! ! D36 D(8,7,12,13) -166.3646 -DE/DX = 0.0 ! ! D37 D(8,7,12,15) 0.0 -DE/DX = 0.0 ! ! D38 D(9,7,12,13) -0.0001 -DE/DX = 0.0 ! ! D39 D(9,7,12,15) 166.3645 -DE/DX = 0.0 ! ! D40 D(7,9,11,5) -122.0789 -DE/DX = 0.0 ! ! D41 D(10,9,11,5) 82.5042 -DE/DX = 0.0 ! ! D42 D(7,12,13,1) 57.9166 -DE/DX = 0.0 ! ! D43 D(7,12,13,14) 172.8208 -DE/DX = 0.0 ! ! D44 D(7,12,13,16) -33.1081 -DE/DX = 0.0 ! ! D45 D(15,12,13,1) -108.3498 -DE/DX = 0.0 ! ! D46 D(15,12,13,14) 6.5543 -DE/DX = 0.0 ! ! D47 D(15,12,13,16) 160.6254 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576496 -0.693040 -0.227350 2 1 0 -1.473763 -1.236076 -1.160098 3 1 0 -2.075611 -1.235659 0.570437 4 6 0 -1.576498 0.693031 -0.227355 5 1 0 -2.075619 1.235652 0.570427 6 1 0 -1.473766 1.236060 -1.160106 7 6 0 1.322574 0.703610 -0.290009 8 1 0 1.870087 1.213469 -1.081438 9 6 0 0.447003 1.437219 0.489787 10 1 0 0.394228 2.517596 0.379253 11 1 0 0.126500 1.068185 1.457322 12 6 0 1.322580 -0.703599 -0.290011 13 6 0 0.447017 -1.437219 0.489784 14 1 0 0.394251 -2.517596 0.379245 15 1 0 1.870098 -1.213451 -1.081441 16 1 0 0.126510 -1.068191 1.457321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084187 0.000000 3 H 1.086285 1.832204 0.000000 4 C 1.386071 2.145231 2.146027 0.000000 5 H 2.146025 3.076749 2.471311 1.086285 0.000000 6 H 2.145231 2.472136 3.076750 1.084186 1.832204 7 C 3.218566 3.512682 4.006094 2.899768 3.545580 8 H 4.030283 4.145816 4.929042 3.588769 4.277586 9 C 3.024374 3.682115 3.676189 2.272150 2.531947 10 H 3.815744 4.466435 4.497063 2.753320 2.789278 11 H 2.973252 3.836841 3.308104 2.424681 2.379907 12 C 2.899772 2.976595 3.545583 3.218564 4.006096 13 C 2.272155 2.540072 2.531952 3.024379 3.676198 14 H 2.753326 2.738859 2.789289 3.815749 4.497074 15 H 3.588775 3.344863 4.277594 4.030280 4.929042 16 H 2.424682 3.072449 2.379905 2.973260 3.308118 6 7 8 9 10 6 H 0.000000 7 C 2.976590 0.000000 8 H 3.344855 1.089076 0.000000 9 C 2.540072 1.383072 2.131661 0.000000 10 H 2.738861 2.144827 2.452045 1.087298 0.000000 11 H 3.072452 2.148645 3.083262 1.083989 1.826117 12 C 3.512676 1.407209 2.145057 2.440865 3.418457 13 C 3.682114 2.440866 3.394115 2.874438 3.956711 14 H 4.466433 3.418458 4.269957 3.956711 5.035192 15 H 4.145807 2.145057 2.426920 3.394114 4.269957 16 H 3.836845 2.760980 3.832927 2.704795 3.753901 11 12 13 14 15 11 H 0.000000 12 C 2.760978 0.000000 13 C 2.704794 1.383072 0.000000 14 H 3.753900 2.144827 1.087298 0.000000 15 H 3.832925 1.089076 2.131661 2.452044 0.000000 16 H 2.136376 2.148646 1.083990 1.826118 3.083263 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.576496 0.693041 -0.227350 2 1 0 1.473762 1.236077 -1.160098 3 1 0 2.075610 1.235660 0.570437 4 6 0 1.576498 -0.693030 -0.227355 5 1 0 2.075620 -1.235651 0.570427 6 1 0 1.473767 -1.236059 -1.160106 7 6 0 -1.322574 -0.703611 -0.290009 8 1 0 -1.870087 -1.213470 -1.081438 9 6 0 -0.447002 -1.437219 0.489787 10 1 0 -0.394227 -2.517596 0.379253 11 1 0 -0.126500 -1.068185 1.457322 12 6 0 -1.322580 0.703598 -0.290011 13 6 0 -0.447018 1.437219 0.489784 14 1 0 -0.394252 2.517596 0.379245 15 1 0 -1.870099 1.213450 -1.081441 16 1 0 -0.126511 1.068191 1.457321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400383 3.4584494 2.2556451 1|1| IMPERIAL COLLEGE-CHWS-283|FTS|RB3LYP|6-31G(d)|C6H10|TK1414|25-Nov -2016|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integ ral=grid=ultrafine gfprint pop=full||Title Card Required||0,1|C,-1.576 496,-0.69304,-0.22735|H,-1.473763,-1.236076,-1.160098|H,-2.075611,-1.2 35659,0.570437|C,-1.576498,0.693031,-0.227355|H,-2.075619,1.235652,0.5 70427|H,-1.473766,1.23606,-1.160106|C,1.322574,0.70361,-0.290009|H,1.8 70087,1.213469,-1.081438|C,0.447003,1.437219,0.489787|H,0.394228,2.517 596,0.379253|H,0.1265,1.068185,1.457322|C,1.32258,-0.703599,-0.290011| C,0.447017,-1.437219,0.489784|H,0.394251,-2.517596,0.379245|H,1.870098 ,-1.213451,-1.081441|H,0.12651,-1.068191,1.457321||Version=EM64W-G09Re vD.01|State=1-A|HF=-234.5438856|RMSD=3.310e-009|RMSF=4.422e-006|Dipole =-0.1551409,0.0000006,0.0025956|Polar=0.,0.,0.,0.,0.,0.|Quadrupole=-2. 2189078,1.5078111,0.7110967,-0.000016,-1.9245788,-0.0000062|PG=C01 [X( C6H10)]||@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 3 minutes 7.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 15:06:12 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd Year Transition State Computational Labs\tk1414_ex1_ethene_butadiene_TS_MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.576496,-0.69304,-0.22735 H,0,-1.473763,-1.236076,-1.160098 H,0,-2.075611,-1.235659,0.570437 C,0,-1.576498,0.693031,-0.227355 H,0,-2.075619,1.235652,0.570427 H,0,-1.473766,1.23606,-1.160106 C,0,1.322574,0.70361,-0.290009 H,0,1.870087,1.213469,-1.081438 C,0,0.447003,1.437219,0.489787 H,0,0.394228,2.517596,0.379253 H,0,0.1265,1.068185,1.457322 C,0,1.32258,-0.703599,-0.290011 C,0,0.447017,-1.437219,0.489784 H,0,0.394251,-2.517596,0.379245 H,0,1.870098,-1.213451,-1.081441 H,0,0.12651,-1.068191,1.457321 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0842 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0863 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3861 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.2722 calculate D2E/DX2 analytically ! ! R5 R(1,16) 2.4247 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0863 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0842 calculate D2E/DX2 analytically ! ! R8 R(4,9) 2.2721 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.4247 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.3799 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.3831 calculate D2E/DX2 analytically ! ! R13 R(7,12) 1.4072 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0873 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.084 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3831 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0891 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0873 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.084 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.162 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0573 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 91.3237 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 116.9815 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 119.9683 calculate D2E/DX2 analytically ! ! A6 A(3,1,13) 90.7902 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 74.6422 calculate D2E/DX2 analytically ! ! A8 A(4,1,13) 109.1185 calculate D2E/DX2 analytically ! ! A9 A(4,1,16) 98.9009 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 119.9681 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 120.0573 calculate D2E/DX2 analytically ! ! A12 A(1,4,9) 109.1185 calculate D2E/DX2 analytically ! ! A13 A(1,4,11) 98.9005 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 115.162 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 90.7901 calculate D2E/DX2 analytically ! ! A16 A(6,4,9) 91.324 calculate D2E/DX2 analytically ! ! A17 A(6,4,11) 116.9819 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 118.6634 calculate D2E/DX2 analytically ! ! A19 A(8,7,12) 117.9146 calculate D2E/DX2 analytically ! ! A20 A(9,7,12) 122.0341 calculate D2E/DX2 analytically ! ! A21 A(4,9,7) 102.2458 calculate D2E/DX2 analytically ! ! A22 A(4,9,10) 104.4851 calculate D2E/DX2 analytically ! ! A23 A(7,9,10) 120.03 calculate D2E/DX2 analytically ! ! A24 A(7,9,11) 120.6535 calculate D2E/DX2 analytically ! ! A25 A(10,9,11) 114.4979 calculate D2E/DX2 analytically ! ! A26 A(5,11,9) 85.2391 calculate D2E/DX2 analytically ! ! A27 A(7,12,13) 122.0341 calculate D2E/DX2 analytically ! ! A28 A(7,12,15) 117.9145 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 118.6634 calculate D2E/DX2 analytically ! ! A30 A(1,13,12) 102.2457 calculate D2E/DX2 analytically ! ! A31 A(1,13,14) 104.4852 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 120.03 calculate D2E/DX2 analytically ! ! A33 A(12,13,16) 120.6535 calculate D2E/DX2 analytically ! ! A34 A(14,13,16) 114.498 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 154.2537 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,9) -103.2295 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,11) -128.405 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -0.0003 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -154.254 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,9) 102.5165 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,11) 77.3411 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,5) -102.5172 calculate D2E/DX2 analytically ! ! D10 D(13,1,4,6) 103.2291 calculate D2E/DX2 analytically ! ! D11 D(13,1,4,9) -0.0004 calculate D2E/DX2 analytically ! ! D12 D(13,1,4,11) -25.1759 calculate D2E/DX2 analytically ! ! D13 D(16,1,4,5) -77.3416 calculate D2E/DX2 analytically ! ! D14 D(16,1,4,6) 128.4047 calculate D2E/DX2 analytically ! ! D15 D(16,1,4,9) 25.1752 calculate D2E/DX2 analytically ! ! D16 D(16,1,4,11) -0.0003 calculate D2E/DX2 analytically ! ! D17 D(2,1,13,12) 73.0841 calculate D2E/DX2 analytically ! ! D18 D(2,1,13,14) -52.7182 calculate D2E/DX2 analytically ! ! D19 D(3,1,13,12) -171.724 calculate D2E/DX2 analytically ! ! D20 D(3,1,13,14) 62.4737 calculate D2E/DX2 analytically ! ! D21 D(4,1,13,12) -49.4809 calculate D2E/DX2 analytically ! ! D22 D(4,1,13,14) -175.2832 calculate D2E/DX2 analytically ! ! D23 D(1,4,9,7) 49.4817 calculate D2E/DX2 analytically ! ! D24 D(1,4,9,10) 175.284 calculate D2E/DX2 analytically ! ! D25 D(5,4,9,7) 171.7246 calculate D2E/DX2 analytically ! ! D26 D(5,4,9,10) -62.4731 calculate D2E/DX2 analytically ! ! D27 D(6,4,9,7) -73.0835 calculate D2E/DX2 analytically ! ! D28 D(6,4,9,10) 52.7189 calculate D2E/DX2 analytically ! ! D29 D(9,5,11,4) -49.426 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,4) 108.3495 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,10) -6.5545 calculate D2E/DX2 analytically ! ! D32 D(8,7,9,11) -160.6255 calculate D2E/DX2 analytically ! ! D33 D(12,7,9,4) -57.9168 calculate D2E/DX2 analytically ! ! D34 D(12,7,9,10) -172.8209 calculate D2E/DX2 analytically ! ! D35 D(12,7,9,11) 33.1082 calculate D2E/DX2 analytically ! ! D36 D(8,7,12,13) -166.3646 calculate D2E/DX2 analytically ! ! D37 D(8,7,12,15) 0.0 calculate D2E/DX2 analytically ! ! D38 D(9,7,12,13) -0.0001 calculate D2E/DX2 analytically ! ! D39 D(9,7,12,15) 166.3645 calculate D2E/DX2 analytically ! ! D40 D(7,9,11,5) -122.0789 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,5) 82.5042 calculate D2E/DX2 analytically ! ! D42 D(7,12,13,1) 57.9166 calculate D2E/DX2 analytically ! ! D43 D(7,12,13,14) 172.8208 calculate D2E/DX2 analytically ! ! D44 D(7,12,13,16) -33.1081 calculate D2E/DX2 analytically ! ! D45 D(15,12,13,1) -108.3498 calculate D2E/DX2 analytically ! ! D46 D(15,12,13,14) 6.5543 calculate D2E/DX2 analytically ! ! D47 D(15,12,13,16) 160.6254 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576496 -0.693040 -0.227350 2 1 0 -1.473763 -1.236076 -1.160098 3 1 0 -2.075611 -1.235659 0.570437 4 6 0 -1.576498 0.693031 -0.227355 5 1 0 -2.075619 1.235652 0.570427 6 1 0 -1.473766 1.236060 -1.160106 7 6 0 1.322574 0.703610 -0.290009 8 1 0 1.870087 1.213469 -1.081438 9 6 0 0.447003 1.437219 0.489787 10 1 0 0.394228 2.517596 0.379253 11 1 0 0.126500 1.068185 1.457322 12 6 0 1.322580 -0.703599 -0.290011 13 6 0 0.447017 -1.437219 0.489784 14 1 0 0.394251 -2.517596 0.379245 15 1 0 1.870098 -1.213451 -1.081441 16 1 0 0.126510 -1.068191 1.457321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084187 0.000000 3 H 1.086285 1.832204 0.000000 4 C 1.386071 2.145231 2.146027 0.000000 5 H 2.146025 3.076749 2.471311 1.086285 0.000000 6 H 2.145231 2.472136 3.076750 1.084186 1.832204 7 C 3.218566 3.512682 4.006094 2.899768 3.545580 8 H 4.030283 4.145816 4.929042 3.588769 4.277586 9 C 3.024374 3.682115 3.676189 2.272150 2.531947 10 H 3.815744 4.466435 4.497063 2.753320 2.789278 11 H 2.973252 3.836841 3.308104 2.424681 2.379907 12 C 2.899772 2.976595 3.545583 3.218564 4.006096 13 C 2.272155 2.540072 2.531952 3.024379 3.676198 14 H 2.753326 2.738859 2.789289 3.815749 4.497074 15 H 3.588775 3.344863 4.277594 4.030280 4.929042 16 H 2.424682 3.072449 2.379905 2.973260 3.308118 6 7 8 9 10 6 H 0.000000 7 C 2.976590 0.000000 8 H 3.344855 1.089076 0.000000 9 C 2.540072 1.383072 2.131661 0.000000 10 H 2.738861 2.144827 2.452045 1.087298 0.000000 11 H 3.072452 2.148645 3.083262 1.083989 1.826117 12 C 3.512676 1.407209 2.145057 2.440865 3.418457 13 C 3.682114 2.440866 3.394115 2.874438 3.956711 14 H 4.466433 3.418458 4.269957 3.956711 5.035192 15 H 4.145807 2.145057 2.426920 3.394114 4.269957 16 H 3.836845 2.760980 3.832927 2.704795 3.753901 11 12 13 14 15 11 H 0.000000 12 C 2.760978 0.000000 13 C 2.704794 1.383072 0.000000 14 H 3.753900 2.144827 1.087298 0.000000 15 H 3.832925 1.089076 2.131661 2.452044 0.000000 16 H 2.136376 2.148646 1.083990 1.826118 3.083263 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.576496 0.693041 -0.227350 2 1 0 1.473762 1.236077 -1.160098 3 1 0 2.075610 1.235660 0.570437 4 6 0 1.576498 -0.693030 -0.227355 5 1 0 2.075620 -1.235651 0.570427 6 1 0 1.473767 -1.236059 -1.160106 7 6 0 -1.322574 -0.703611 -0.290009 8 1 0 -1.870087 -1.213470 -1.081438 9 6 0 -0.447002 -1.437219 0.489787 10 1 0 -0.394227 -2.517596 0.379253 11 1 0 -0.126500 -1.068185 1.457322 12 6 0 -1.322580 0.703598 -0.290011 13 6 0 -0.447018 1.437219 0.489784 14 1 0 -0.394252 2.517596 0.379245 15 1 0 -1.870099 1.213450 -1.081441 16 1 0 -0.126511 1.068191 1.457321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400383 3.4584494 2.2556451 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.979144832904 1.309657321720 -0.429629154150 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.979144832904 1.309657321720 -0.429629154150 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.979144832904 1.309657321720 -0.429629154150 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.979144832904 1.309657321720 -0.429629154150 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 2.785007087779 2.335846545474 -2.192267425146 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 2.785007087779 2.335846545474 -2.192267425146 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 3.922334981795 2.335059095260 1.077969788227 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 3.922334981795 2.335059095260 1.077969788227 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 2.979149914909 -1.309637269013 -0.429638602780 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 10 SP 3 bf 21 - 24 2.979149914909 -1.309637269013 -0.429638602780 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 11 SP 1 bf 25 - 28 2.979149914909 -1.309637269013 -0.429638602780 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 2.979149914909 -1.309637269013 -0.429638602780 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 3.922352422006 -2.335041883919 1.077950890966 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 3.922352422006 -2.335041883919 1.077950890966 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 2.785015080134 -2.335813457770 -2.192282542955 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 2.785015080134 -2.335813457770 -2.192282542955 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 17 S 6 bf 39 - 39 -2.499302194666 -1.329631406161 -0.548037503910 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 18 SP 3 bf 40 - 43 -2.499302194666 -1.329631406161 -0.548037503910 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 19 SP 1 bf 44 - 47 -2.499302194666 -1.329631406161 -0.548037503910 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 20 D 1 bf 48 - 53 -2.499302194666 -1.329631406161 -0.548037503910 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 -3.533951339723 -2.293125797070 -2.043621567534 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 -3.533951339723 -2.293125797070 -2.043621567534 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 23 S 6 bf 56 - 56 -0.844712105364 -2.715950681967 0.925563375610 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 24 SP 3 bf 57 - 60 -0.844712105364 -2.715950681967 0.925563375610 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 25 SP 1 bf 61 - 64 -0.844712105364 -2.715950681967 0.925563375610 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 26 D 1 bf 65 - 70 -0.844712105364 -2.715950681967 0.925563375610 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -0.744980793423 -4.757567282641 0.716684387237 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -0.744980793423 -4.757567282641 0.716684387237 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 -0.239049557394 -2.018577187053 2.753939549591 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 -0.239049557394 -2.018577187053 2.753939549591 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 31 S 6 bf 75 - 75 -2.499314855440 1.329608215565 -0.548041283362 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 32 SP 3 bf 76 - 79 -2.499314855440 1.329608215565 -0.548041283362 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 33 SP 1 bf 80 - 83 -2.499314855440 1.329608215565 -0.548041283362 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 34 D 1 bf 84 - 89 -2.499314855440 1.329608215565 -0.548041283362 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 -0.844741262768 2.715949923978 0.925557706431 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 36 SP 3 bf 91 - 94 -0.844741262768 2.715949923978 0.925557706431 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 37 SP 1 bf 95 - 98 -0.844741262768 2.715949923978 0.925557706431 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 -0.844741262768 2.715949923978 0.925557706431 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.745028988919 4.757566623833 0.716669269428 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -0.745028988919 4.757566623833 0.716669269428 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 -3.533974407396 2.293088349342 -2.043627236712 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 -3.533974407396 2.293088349342 -2.043627236712 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 -0.239070462303 2.018588369807 2.753937659865 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 -0.239070462303 2.018588369807 2.753937659865 0.1612777588D+00 0.1000000000D+01 There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9832579782 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\3rd Year Transition State Computational Labs\tk1414_ex1_ethene_butadiene_TS_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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(RB3LYP) = -234.543885616 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.05D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.86D-02 6.86D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.91D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.43D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.75D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 261 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18531 -10.18529 -10.18097 -10.18038 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73931 -0.71080 -0.61714 Alpha occ. eigenvalues -- -0.57581 -0.51485 -0.48499 -0.45841 -0.42155 Alpha occ. eigenvalues -- -0.40123 -0.39990 -0.36125 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33509 -0.22110 -0.21892 Alpha virt. eigenvalues -- -0.00860 0.01958 0.09611 0.10981 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14674 0.15217 0.17259 0.20353 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25002 0.29347 0.32424 Alpha virt. eigenvalues -- 0.36490 0.43182 0.46604 0.50501 0.52390 Alpha virt. eigenvalues -- 0.55561 0.57712 0.58426 0.61581 0.62705 Alpha virt. eigenvalues -- 0.64308 0.65793 0.67246 0.67542 0.73026 Alpha virt. eigenvalues -- 0.74528 0.82101 0.85457 0.86438 0.86460 Alpha virt. eigenvalues -- 0.86721 0.88481 0.89386 0.93857 0.95406 Alpha virt. eigenvalues -- 0.96127 0.98968 1.00751 1.05971 1.07044 Alpha virt. eigenvalues -- 1.11173 1.16085 1.23220 1.28852 1.38670 Alpha virt. eigenvalues -- 1.39796 1.49552 1.52971 1.60928 1.61228 Alpha virt. eigenvalues -- 1.73961 1.76501 1.82972 1.92168 1.93227 Alpha virt. eigenvalues -- 1.96108 1.97577 1.99286 2.03561 2.05345 Alpha virt. eigenvalues -- 2.09033 2.13053 2.19524 2.19777 2.25200 Alpha virt. eigenvalues -- 2.27781 2.27832 2.43192 2.52853 2.57660 Alpha virt. eigenvalues -- 2.60457 2.60923 2.67120 2.70070 2.87021 Alpha virt. eigenvalues -- 3.05002 4.12015 4.22897 4.27925 4.28743 Alpha virt. eigenvalues -- 4.43253 4.53693 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18531 -10.18529 -10.18097 -10.18038 -10.17570 1 1 C 1S -0.00008 0.00000 0.70196 0.70229 0.00068 2 2S -0.00072 -0.00042 0.03471 0.03552 -0.00005 3 2PX 0.00005 0.00002 -0.00018 -0.00020 0.00016 4 2PY -0.00008 -0.00001 0.00027 -0.00025 0.00004 5 2PZ 0.00001 0.00000 0.00009 0.00010 0.00006 6 3S 0.00386 0.00174 -0.00792 -0.01598 0.00013 7 3PX -0.00170 -0.00061 0.00044 0.00101 -0.00037 8 3PY 0.00007 0.00054 -0.00108 0.00230 -0.00014 9 3PZ 0.00045 0.00021 -0.00016 -0.00044 -0.00030 10 4XX 0.00001 0.00002 -0.00670 -0.00648 -0.00008 11 4YY -0.00023 -0.00012 -0.00656 -0.00589 -0.00007 12 4ZZ -0.00017 -0.00014 -0.00650 -0.00625 -0.00012 13 4XY -0.00001 -0.00009 0.00008 -0.00001 -0.00001 14 4XZ -0.00008 -0.00006 0.00009 0.00010 0.00001 15 4YZ -0.00001 0.00002 -0.00003 0.00000 -0.00004 16 2 H 1S -0.00028 -0.00014 -0.00016 0.00005 -0.00011 17 2S -0.00024 -0.00018 0.00187 0.00182 -0.00006 18 3 H 1S -0.00019 -0.00008 -0.00018 0.00006 0.00003 19 2S -0.00035 -0.00036 0.00190 0.00190 0.00031 20 4 C 1S 0.00008 0.00000 0.70198 -0.70227 0.00068 21 2S 0.00072 -0.00042 0.03471 -0.03552 -0.00005 22 2PX -0.00005 0.00002 -0.00018 0.00020 0.00016 23 2PY -0.00008 0.00001 -0.00027 -0.00025 -0.00004 24 2PZ -0.00001 0.00000 0.00009 -0.00010 0.00006 25 3S -0.00385 0.00175 -0.00792 0.01598 0.00013 26 3PX 0.00170 -0.00061 0.00044 -0.00101 -0.00037 27 3PY 0.00007 -0.00054 0.00108 0.00230 0.00014 28 3PZ 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0.00084 -0.00004 0.00017 -0.00003 -0.00099 109 16 H 1S 0.00482 0.00021 0.00092 0.00155 -0.00053 110 2S 0.00486 0.00005 0.00015 0.00028 -0.00827 106 107 108 109 110 106 2S 0.14219 107 15 H 1S -0.00110 0.21730 108 2S -0.00521 0.11673 0.16668 109 16 H 1S -0.00859 0.00000 0.00039 0.21517 110 2S -0.02577 0.00042 0.00464 0.10602 0.13734 Gross orbital populations: 1 1 1 C 1S 1.99209 2 2S 0.69808 3 2PX 0.57339 4 2PY 0.74476 5 2PZ 0.71319 6 3S 0.60741 7 3PX 0.41474 8 3PY 0.22770 9 3PZ 0.31604 10 4XX -0.02015 11 4YY 0.00176 12 4ZZ 0.00727 13 4XY 0.00611 14 4XZ 0.00290 15 4YZ 0.01224 16 2 H 1S 0.52903 17 2S 0.31873 18 3 H 1S 0.52921 19 2S 0.32549 20 4 C 1S 1.99209 21 2S 0.69808 22 2PX 0.57339 23 2PY 0.74476 24 2PZ 0.71319 25 3S 0.60741 26 3PX 0.41474 27 3PY 0.22770 28 3PZ 0.31604 29 4XX -0.02015 30 4YY 0.00176 31 4ZZ 0.00727 32 4XY 0.00611 33 4XZ 0.00290 34 4YZ 0.01224 35 5 H 1S 0.52921 36 2S 0.32549 37 6 H 1S 0.52903 38 2S 0.31873 39 7 C 1S 1.99185 40 2S 0.70935 41 2PX 0.64241 42 2PY 0.75039 43 2PZ 0.67937 44 3S 0.49130 45 3PX 0.32132 46 3PY 0.19553 47 3PZ 0.29024 48 4XX -0.01238 49 4YY 0.00187 50 4ZZ -0.00540 51 4XY 0.00867 52 4XZ 0.00528 53 4YZ 0.00989 54 8 H 1S 0.53357 55 2S 0.34595 56 9 C 1S 1.99218 57 2S 0.70172 58 2PX 0.60046 59 2PY 0.73022 60 2PZ 0.69996 61 3S 0.62304 62 3PX 0.37682 63 3PY 0.28780 64 3PZ 0.31367 65 4XX -0.01613 66 4YY 0.01096 67 4ZZ 0.00287 68 4XY 0.00384 69 4XZ 0.00452 70 4YZ 0.00496 71 10 H 1S 0.53023 72 2S 0.32949 73 11 H 1S 0.53077 74 2S 0.31341 75 12 C 1S 1.99185 76 2S 0.70935 77 2PX 0.64241 78 2PY 0.75039 79 2PZ 0.67937 80 3S 0.49130 81 3PX 0.32132 82 3PY 0.19553 83 3PZ 0.29024 84 4XX -0.01238 85 4YY 0.00187 86 4ZZ -0.00540 87 4XY 0.00867 88 4XZ 0.00528 89 4YZ 0.00989 90 13 C 1S 1.99218 91 2S 0.70172 92 2PX 0.60046 93 2PY 0.73022 94 2PZ 0.69996 95 3S 0.62304 96 3PX 0.37682 97 3PY 0.28780 98 3PZ 0.31367 99 4XX -0.01613 100 4YY 0.01096 101 4ZZ 0.00287 102 4XY 0.00384 103 4XZ 0.00452 104 4YZ 0.00496 105 14 H 1S 0.53023 106 2S 0.32949 107 15 H 1S 0.53357 108 2S 0.34595 109 16 H 1S 0.53077 110 2S 0.31341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.023117 0.382184 0.376815 0.570245 -0.038184 -0.034304 2 H 0.382184 0.553318 -0.042359 -0.034304 0.004828 -0.007933 3 H 0.376815 -0.042359 0.570651 -0.038184 -0.008126 0.004828 4 C 0.570245 -0.034304 -0.038184 5.023116 0.376815 0.382184 5 H -0.038184 0.004828 -0.008126 0.376815 0.570651 -0.042359 6 H -0.034304 -0.007933 0.004828 0.382184 -0.042359 0.553318 7 C -0.022235 0.000448 0.000524 -0.013624 0.000309 -0.002515 8 H -0.000100 -0.000006 0.000006 0.000600 -0.000044 0.000400 9 C -0.014198 0.000601 0.000868 0.090642 -0.008624 -0.007011 10 H 0.000937 -0.000023 -0.000025 -0.004596 0.000387 -0.000779 11 H -0.006334 -0.000001 0.000433 -0.013431 -0.002766 0.000918 12 C -0.013624 -0.002515 0.000309 -0.022235 0.000524 0.000448 13 C 0.090642 -0.007011 -0.008624 -0.014198 0.000868 0.000601 14 H -0.004596 -0.000779 0.000387 0.000937 -0.000025 -0.000023 15 H 0.000600 0.000400 -0.000044 -0.000100 0.000006 -0.000006 16 H -0.013430 0.000917 -0.002766 -0.006334 0.000433 -0.000001 7 8 9 10 11 12 1 C -0.022235 -0.000100 -0.014198 0.000937 -0.006334 -0.013624 2 H 0.000448 -0.000006 0.000601 -0.000023 -0.000001 -0.002515 3 H 0.000524 0.000006 0.000868 -0.000025 0.000433 0.000309 4 C -0.013624 0.000600 0.090642 -0.004596 -0.013431 -0.022235 5 H 0.000309 -0.000044 -0.008624 0.000387 -0.002766 0.000524 6 H -0.002515 0.000400 -0.007011 -0.000779 0.000918 0.000448 7 C 4.789081 0.369500 0.564507 -0.026899 -0.029618 0.546477 8 H 0.369500 0.617449 -0.059617 -0.007310 0.005452 -0.045290 9 C 0.564507 -0.059617 5.097541 0.362287 0.370661 -0.043039 10 H -0.026899 -0.007310 0.362287 0.573309 -0.043161 0.005466 11 H -0.029618 0.005452 0.370661 -0.043161 0.564548 -0.013396 12 C 0.546477 -0.045290 -0.043039 0.005466 -0.013396 4.789081 13 C -0.043039 0.006653 -0.030612 0.000390 0.005838 0.564507 14 H 0.005466 -0.000159 0.000390 -0.000007 -0.000092 -0.026899 15 H -0.045290 -0.008003 0.006653 -0.000159 -0.000012 0.369500 16 H -0.013395 -0.000012 0.005838 -0.000092 0.005138 -0.029618 13 14 15 16 1 C 0.090642 -0.004596 0.000600 -0.013430 2 H -0.007011 -0.000779 0.000400 0.000917 3 H -0.008624 0.000387 -0.000044 -0.002766 4 C -0.014198 0.000937 -0.000100 -0.006334 5 H 0.000868 -0.000025 0.000006 0.000433 6 H 0.000601 -0.000023 -0.000006 -0.000001 7 C -0.043039 0.005466 -0.045290 -0.013395 8 H 0.006653 -0.000159 -0.008003 -0.000012 9 C -0.030612 0.000390 0.006653 0.005838 10 H 0.000390 -0.000007 -0.000159 -0.000092 11 H 0.005838 -0.000092 -0.000012 0.005138 12 C 0.564507 -0.026899 0.369500 -0.029618 13 C 5.097541 0.362287 -0.059617 0.370661 14 H 0.362287 0.573309 -0.007310 -0.043161 15 H -0.059617 -0.007310 0.617449 0.005452 16 H 0.370661 -0.043161 0.005452 0.564548 Mulliken charges: 1 1 C -0.297535 2 H 0.152235 3 H 0.145307 4 C -0.297535 5 H 0.145308 6 H 0.152235 7 C -0.079697 8 H 0.120480 9 C -0.336887 10 H 0.140275 11 H 0.155821 12 C -0.079697 13 C -0.336887 14 H 0.140275 15 H 0.120480 16 H 0.155821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000007 4 C 0.000008 7 C 0.040783 9 C -0.040791 12 C 0.040784 13 C -0.040791 APT charges: 1 1 C -0.008312 2 H -0.005164 3 H 0.004294 4 C -0.008311 5 H 0.004295 6 H -0.005164 7 C -0.060652 8 H 0.005096 9 C 0.067094 10 H 0.002112 11 H -0.004469 12 C -0.060650 13 C 0.067093 14 H 0.002112 15 H 0.005096 16 H -0.004469 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.009181 4 C -0.009180 7 C -0.055556 9 C 0.064737 12 C -0.055555 13 C 0.064736 Electronic spatial extent (au): = 615.1456 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3943 Y= 0.0000 Z= 0.0066 Tot= 0.3944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6397 YY= -35.6271 ZZ= -36.6987 XY= 0.0000 XZ= 2.5886 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9845 YY= 2.0281 ZZ= 0.9564 XY= 0.0000 XZ= 2.5886 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6318 YYY= 0.0000 ZZZ= 0.1695 XYY= 1.1115 XXY= 0.0000 XXZ= -1.8787 XZZ= 1.1864 YZZ= 0.0000 YYZ= -1.1639 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1257 YYYY= -313.5802 ZZZZ= -102.6196 XXXY= -0.0001 XXXZ= 16.8038 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 2.7290 ZZZY= 0.0000 XXYY= -122.2787 XXZZ= -82.8067 YYZZ= -71.9662 XXYZ= 0.0000 YYXZ= 4.1388 ZZXY= 0.0000 N-N= 2.239832579782D+02 E-N=-9.900908295730D+02 KE= 2.321593930001D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185307 15.884895 2 O -10.185294 15.882251 3 O -10.180973 15.878643 4 O -10.180382 15.889376 5 O -10.175700 15.876229 6 O -10.175197 15.885938 7 O -0.800264 1.459452 8 O -0.739311 1.504168 9 O -0.710801 1.510877 10 O -0.617144 1.380732 11 O -0.575811 1.289971 12 O -0.514845 1.306495 13 O -0.484993 0.939420 14 O -0.458414 0.945739 15 O -0.421554 1.228832 16 O -0.401228 1.247941 17 O -0.399904 1.130149 18 O -0.361254 1.135903 19 O -0.350040 1.226348 20 O -0.337462 1.174032 21 O -0.335089 0.968368 22 O -0.221105 1.137819 23 O -0.218921 1.196121 24 V -0.008602 1.398182 25 V 0.019584 1.404218 26 V 0.096113 0.931843 27 V 0.109806 0.882093 28 V 0.125102 1.613571 29 V 0.143897 0.879598 30 V 0.146745 1.063227 31 V 0.152167 0.997871 32 V 0.172589 1.036923 33 V 0.203534 1.222061 34 V 0.205530 0.992448 35 V 0.239714 1.091914 36 V 0.250015 1.128418 37 V 0.293467 1.369465 38 V 0.324236 1.238539 39 V 0.364901 1.499046 40 V 0.431818 1.411322 41 V 0.466038 1.532490 42 V 0.505008 1.574751 43 V 0.523900 1.618743 44 V 0.555611 1.879862 45 V 0.577123 1.939557 46 V 0.584256 1.751120 47 V 0.615809 1.783523 48 V 0.627046 2.388069 49 V 0.643079 2.068223 50 V 0.657927 2.211941 51 V 0.672460 1.947961 52 V 0.675424 2.385037 53 V 0.730265 2.462844 54 V 0.745279 2.539882 55 V 0.821012 2.570330 56 V 0.854567 2.813904 57 V 0.864381 2.532458 58 V 0.864605 2.888843 59 V 0.867206 2.865641 60 V 0.884810 2.849888 61 V 0.893859 2.572628 62 V 0.938567 2.742363 63 V 0.954065 2.625988 64 V 0.961268 2.620715 65 V 0.989675 2.655348 66 V 1.007515 2.267280 67 V 1.059711 2.315851 68 V 1.070440 2.305370 69 V 1.111728 2.483517 70 V 1.160853 2.262658 71 V 1.232201 2.332394 72 V 1.288517 2.253039 73 V 1.386703 2.461813 74 V 1.397956 2.553845 75 V 1.495522 2.678766 76 V 1.529708 2.643649 77 V 1.609278 2.800346 78 V 1.612277 2.739859 79 V 1.739608 2.933866 80 V 1.765007 2.937620 81 V 1.829715 3.011940 82 V 1.921685 3.075446 83 V 1.932273 3.255102 84 V 1.961078 3.111341 85 V 1.975767 3.274097 86 V 1.992857 3.313085 87 V 2.035614 3.415014 88 V 2.053451 3.288609 89 V 2.090326 3.447419 90 V 2.130531 3.536844 91 V 2.195237 3.547522 92 V 2.197774 3.484848 93 V 2.252003 3.599256 94 V 2.277814 3.511745 95 V 2.278320 3.519844 96 V 2.431922 3.691525 97 V 2.528526 4.114953 98 V 2.576604 4.024253 99 V 2.604569 4.395006 100 V 2.609234 3.964821 101 V 2.671197 4.158391 102 V 2.700699 4.543459 103 V 2.870208 4.727180 104 V 3.050019 4.809410 105 V 4.120154 10.153625 106 V 4.228970 10.370549 107 V 4.279249 10.129170 108 V 4.287425 10.294642 109 V 4.432526 10.396476 110 V 4.536930 10.242776 Total kinetic energy from orbitals= 2.321593930001D+02 Exact polarizability: 76.071 0.000 80.746 6.781 0.000 50.533 Approx polarizability: 130.577 0.000 137.842 12.364 0.000 74.236 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -526.6996 -9.8693 -1.9973 -0.0009 -0.0008 -0.0008 Low frequencies --- 8.0740 136.1636 201.4826 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9334488 3.1378989 0.8390808 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -526.6996 136.1628 201.4815 Red. masses -- 8.2207 2.2123 3.8181 Frc consts -- 1.3436 0.0242 0.0913 IR Inten -- 5.8023 0.7841 0.9354 Atom AN X Y Z X Y Z X Y Z 1 6 0.38 -0.10 -0.12 0.09 -0.05 0.16 -0.06 0.16 0.13 2 1 -0.12 0.04 0.02 0.20 0.19 0.29 0.09 0.29 0.19 3 1 -0.09 0.05 0.06 0.06 -0.30 0.34 -0.04 0.01 0.22 4 6 0.38 0.10 -0.12 -0.09 -0.05 -0.16 0.06 0.16 -0.13 5 1 -0.09 -0.05 0.06 -0.06 -0.30 -0.34 0.04 0.01 -0.22 6 1 -0.12 -0.04 0.02 -0.20 0.19 -0.29 -0.09 0.29 -0.19 7 6 -0.01 -0.07 0.02 0.03 -0.02 0.04 -0.09 -0.05 0.06 8 1 0.09 0.01 -0.09 0.04 -0.09 0.08 -0.20 -0.04 0.13 9 6 -0.36 -0.12 0.11 0.10 0.07 0.05 -0.21 -0.11 0.11 10 1 -0.24 -0.10 0.06 0.11 0.06 0.13 -0.30 -0.12 0.16 11 1 0.18 0.04 -0.14 0.10 0.13 0.02 0.01 -0.05 0.01 12 6 -0.01 0.07 0.02 -0.03 -0.02 -0.04 0.09 -0.05 -0.06 13 6 -0.36 0.12 0.11 -0.10 0.07 -0.05 0.21 -0.11 -0.11 14 1 -0.24 0.10 0.06 -0.11 0.06 -0.13 0.30 -0.12 -0.16 15 1 0.09 -0.01 -0.09 -0.04 -0.09 -0.08 0.20 -0.04 -0.13 16 1 0.18 -0.04 -0.14 -0.10 0.13 -0.02 -0.01 -0.05 -0.01 4 5 6 A A A Frequencies -- 283.8358 374.9143 405.1790 Red. masses -- 2.7341 2.5519 2.9189 Frc consts -- 0.1298 0.2113 0.2823 IR Inten -- 0.3243 0.1106 2.3227 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.07 0.08 0.00 -0.01 0.25 0.10 -0.07 2 1 0.27 0.00 0.05 0.10 0.01 -0.01 0.35 0.09 -0.09 3 1 -0.01 0.00 0.14 0.04 0.01 0.01 0.31 0.04 -0.06 4 6 0.10 0.00 0.07 0.08 0.00 -0.01 -0.25 0.10 0.07 5 1 -0.01 0.00 0.14 0.04 -0.01 0.01 -0.31 0.04 0.06 6 1 0.27 0.00 0.05 0.10 -0.01 -0.01 -0.35 0.09 0.09 7 6 -0.16 0.00 0.09 -0.10 0.00 -0.05 0.02 -0.06 -0.05 8 1 -0.37 0.03 0.22 -0.15 -0.12 0.06 0.14 -0.02 -0.16 9 6 0.05 -0.04 -0.16 0.02 0.22 0.03 -0.04 -0.04 0.03 10 1 0.04 -0.03 -0.27 0.06 0.20 0.33 0.12 -0.03 -0.07 11 1 0.14 -0.14 -0.15 0.00 0.47 -0.06 -0.29 -0.09 0.13 12 6 -0.16 0.00 0.09 -0.10 0.00 -0.05 -0.02 -0.06 0.05 13 6 0.05 0.04 -0.16 0.02 -0.22 0.03 0.04 -0.04 -0.03 14 1 0.04 0.03 -0.27 0.06 -0.20 0.33 -0.12 -0.03 0.07 15 1 -0.37 -0.03 0.22 -0.15 0.12 0.06 -0.14 -0.02 0.16 16 1 0.14 0.14 -0.15 0.00 -0.47 -0.06 0.29 -0.09 -0.13 7 8 9 A A A Frequencies -- 490.9794 590.0442 626.7086 Red. masses -- 2.5057 1.9946 1.0930 Frc consts -- 0.3559 0.4091 0.2529 IR Inten -- 0.6437 0.0112 1.6405 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 -0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 2 1 0.03 0.00 -0.06 0.03 0.00 0.00 0.47 0.06 -0.07 3 1 0.08 0.06 -0.07 -0.03 -0.01 0.02 -0.45 -0.06 0.25 4 6 -0.09 0.03 0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 5 1 -0.08 0.06 0.07 0.03 -0.01 -0.02 -0.45 0.06 0.25 6 1 -0.03 0.00 0.06 -0.03 0.00 0.00 0.47 -0.06 -0.07 7 6 -0.14 0.00 0.14 0.10 0.11 0.11 0.02 0.00 0.01 8 1 -0.40 -0.04 0.34 0.21 0.02 0.10 0.04 0.01 0.00 9 6 0.08 -0.02 -0.09 0.03 -0.07 0.06 0.00 0.00 0.02 10 1 -0.06 -0.03 -0.09 -0.13 -0.04 -0.33 -0.02 -0.01 0.06 11 1 0.31 -0.09 -0.14 0.07 -0.48 0.21 0.02 0.03 0.00 12 6 0.14 0.00 -0.14 -0.10 0.11 -0.11 0.02 0.00 0.01 13 6 -0.08 -0.02 0.09 -0.03 -0.07 -0.06 0.00 0.00 0.02 14 1 0.06 -0.03 0.09 0.13 -0.04 0.33 -0.02 0.01 0.06 15 1 0.40 -0.04 -0.34 -0.21 0.02 -0.10 0.04 -0.01 0.00 16 1 -0.31 -0.09 0.14 -0.07 -0.48 -0.21 0.02 -0.03 0.00 10 11 12 A A A Frequencies -- 695.9486 782.2983 814.9247 Red. masses -- 1.2105 1.5037 1.1189 Frc consts -- 0.3454 0.5422 0.4378 IR Inten -- 24.0287 0.4998 0.1771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.04 -0.01 0.01 0.02 0.04 -0.02 2 1 -0.02 0.00 0.01 -0.02 0.02 0.03 0.34 0.05 -0.06 3 1 0.02 -0.01 0.00 -0.10 -0.01 0.05 0.33 -0.13 -0.09 4 6 -0.02 0.00 0.02 0.04 -0.01 -0.01 0.02 -0.04 -0.02 5 1 0.02 0.01 0.00 0.10 -0.01 -0.05 0.33 0.13 -0.09 6 1 -0.02 0.00 0.01 0.02 0.01 -0.03 0.34 -0.05 -0.06 7 6 0.07 0.00 -0.04 -0.12 -0.03 0.06 -0.02 0.03 -0.01 8 1 -0.37 -0.05 0.29 0.12 0.02 -0.14 -0.03 0.02 0.00 9 6 0.00 -0.04 -0.01 -0.01 0.04 0.02 0.00 -0.01 0.03 10 1 -0.32 -0.09 0.28 0.43 0.10 -0.31 -0.28 -0.03 0.06 11 1 0.19 0.11 -0.14 -0.30 -0.13 0.18 -0.31 -0.15 0.19 12 6 0.07 0.00 -0.04 0.12 -0.03 -0.06 -0.02 -0.03 -0.01 13 6 0.00 0.04 -0.01 0.01 0.04 -0.02 0.00 0.01 0.03 14 1 -0.32 0.09 0.28 -0.43 0.10 0.31 -0.28 0.03 0.06 15 1 -0.37 0.05 0.29 -0.12 0.02 0.14 -0.03 -0.02 0.00 16 1 0.19 -0.11 -0.14 0.30 -0.13 -0.18 -0.31 0.15 0.19 13 14 15 A A A Frequencies -- 856.6095 911.2847 949.9893 Red. masses -- 1.0294 1.1525 1.3726 Frc consts -- 0.4450 0.5639 0.7299 IR Inten -- 0.2567 14.1658 17.3482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 0.07 -0.01 -0.02 -0.02 0.01 0.01 2 1 -0.08 0.43 0.24 -0.35 0.12 0.11 0.10 -0.04 -0.03 3 1 0.13 -0.43 0.18 -0.35 0.11 0.14 0.14 -0.04 -0.05 4 6 -0.01 0.01 -0.03 -0.07 -0.01 0.02 -0.02 -0.01 0.01 5 1 0.13 0.43 0.18 0.35 0.11 -0.14 0.14 0.04 -0.05 6 1 -0.08 -0.43 0.24 0.35 0.12 -0.11 0.10 0.04 -0.03 7 6 0.00 -0.01 0.00 -0.02 0.00 0.01 -0.06 -0.06 0.03 8 1 0.00 -0.01 0.00 0.03 0.03 -0.05 0.23 0.10 -0.27 9 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.03 -0.09 -0.03 10 1 0.08 0.01 -0.03 -0.27 -0.04 0.16 0.07 -0.13 0.42 11 1 0.07 0.02 -0.04 -0.26 -0.05 0.12 0.04 0.28 -0.18 12 6 0.00 0.01 0.00 0.02 0.00 -0.01 -0.06 0.06 0.03 13 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.03 0.09 -0.03 14 1 0.08 -0.01 -0.03 0.27 -0.04 -0.16 0.07 0.13 0.42 15 1 0.00 0.01 0.00 -0.03 0.03 0.05 0.23 -0.10 -0.27 16 1 0.07 -0.02 -0.04 0.26 -0.05 -0.12 0.04 -0.28 -0.18 16 17 18 A A A Frequencies -- 971.3251 984.0061 994.3652 Red. masses -- 1.2903 1.3081 1.1405 Frc consts -- 0.7172 0.7462 0.6644 IR Inten -- 0.1098 2.7732 1.9510 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.05 -0.02 -0.04 0.05 -0.01 0.04 2 1 0.11 -0.04 -0.05 -0.03 0.07 0.03 -0.54 0.01 0.12 3 1 0.06 -0.01 -0.03 -0.40 0.06 0.17 0.27 0.06 -0.15 4 6 0.00 0.00 -0.01 -0.05 -0.02 0.04 -0.05 -0.01 -0.04 5 1 0.06 0.01 -0.03 0.40 0.06 -0.17 -0.27 0.06 0.15 6 1 0.11 0.04 -0.05 0.03 0.07 -0.03 0.54 0.01 -0.12 7 6 0.00 -0.05 -0.06 0.04 0.01 -0.05 0.00 0.01 0.01 8 1 -0.30 -0.07 0.16 -0.26 -0.04 0.19 0.11 -0.01 -0.06 9 6 -0.01 -0.07 0.05 -0.06 0.00 0.04 -0.04 -0.01 0.02 10 1 0.55 -0.03 -0.01 0.32 0.04 -0.19 0.15 0.01 -0.06 11 1 -0.19 0.07 0.07 0.20 0.02 -0.07 0.19 0.05 -0.08 12 6 0.00 0.05 -0.06 -0.04 0.01 0.05 0.00 0.01 -0.01 13 6 -0.01 0.07 0.05 0.06 0.00 -0.04 0.04 -0.01 -0.02 14 1 0.55 0.03 -0.01 -0.32 0.04 0.19 -0.15 0.01 0.06 15 1 -0.30 0.07 0.16 0.26 -0.04 -0.19 -0.11 -0.01 0.06 16 1 -0.19 -0.07 0.07 -0.20 0.02 0.07 -0.19 0.05 0.08 19 20 21 A A A Frequencies -- 1012.2280 1016.8733 1110.0342 Red. masses -- 1.1873 1.1259 1.6474 Frc consts -- 0.7167 0.6860 1.1960 IR Inten -- 27.5870 5.1411 1.5841 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.02 0.02 0.00 -0.03 -0.01 -0.01 0.00 2 1 -0.30 0.13 0.09 0.13 0.02 -0.03 0.05 -0.03 -0.02 3 1 -0.28 0.09 0.11 -0.22 0.02 0.10 0.07 -0.03 -0.03 4 6 0.05 0.00 -0.02 -0.02 0.00 0.03 -0.01 0.01 0.00 5 1 -0.28 -0.09 0.11 0.22 0.02 -0.10 0.07 0.03 -0.03 6 1 -0.30 -0.13 0.09 -0.13 0.02 0.03 0.05 0.03 -0.02 7 6 -0.01 -0.01 0.01 -0.04 0.01 0.04 0.08 0.10 0.07 8 1 -0.08 0.06 0.01 0.39 0.08 -0.30 -0.16 0.55 -0.04 9 6 0.06 -0.02 -0.03 -0.02 -0.02 0.00 -0.07 0.03 -0.05 10 1 -0.08 -0.06 0.19 0.00 -0.03 0.08 0.15 0.05 -0.02 11 1 -0.45 0.01 0.14 0.34 0.11 -0.18 -0.19 0.25 -0.10 12 6 -0.01 0.01 0.01 0.04 0.01 -0.04 0.08 -0.10 0.07 13 6 0.06 0.02 -0.03 0.02 -0.02 0.00 -0.07 -0.03 -0.05 14 1 -0.08 0.06 0.19 0.00 -0.03 -0.08 0.15 -0.05 -0.02 15 1 -0.08 -0.06 0.01 -0.39 0.08 0.30 -0.16 -0.55 -0.04 16 1 -0.45 -0.01 0.14 -0.34 0.11 0.18 -0.19 -0.25 -0.10 22 23 24 A A A Frequencies -- 1114.4278 1255.9613 1260.3059 Red. masses -- 1.5290 1.4096 1.7984 Frc consts -- 1.1188 1.3101 1.6830 IR Inten -- 0.4869 0.0462 0.1203 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.00 0.12 0.02 0.17 0.00 2 1 -0.01 0.00 0.00 0.09 -0.44 -0.15 0.00 0.37 0.10 3 1 -0.01 0.01 0.00 -0.14 0.45 -0.08 -0.07 0.36 -0.06 4 6 0.00 0.00 0.00 -0.04 0.00 -0.12 0.02 -0.17 0.00 5 1 0.01 0.01 0.00 0.14 0.45 0.08 -0.07 -0.36 -0.06 6 1 0.01 0.00 0.00 -0.09 -0.44 0.15 0.00 -0.37 0.10 7 6 -0.02 -0.08 -0.05 -0.01 0.00 -0.02 -0.04 0.04 -0.04 8 1 0.13 -0.32 0.01 -0.06 0.10 -0.06 -0.09 0.26 -0.15 9 6 -0.03 0.12 0.00 0.02 0.00 0.02 0.00 -0.02 0.05 10 1 -0.38 0.13 -0.31 -0.01 0.00 0.01 0.07 -0.02 0.02 11 1 0.23 -0.21 0.03 0.04 -0.07 0.04 0.27 -0.08 -0.01 12 6 0.02 -0.08 0.05 0.01 0.00 0.02 -0.04 -0.04 -0.04 13 6 0.03 0.12 0.00 -0.02 0.00 -0.02 0.00 0.02 0.05 14 1 0.38 0.13 0.31 0.01 0.00 -0.01 0.07 0.02 0.02 15 1 -0.13 -0.32 -0.01 0.06 0.10 0.06 -0.09 -0.26 -0.15 16 1 -0.23 -0.21 -0.03 -0.04 -0.07 -0.04 0.27 0.08 -0.01 25 26 27 A A A Frequencies -- 1281.0073 1326.6372 1454.2621 Red. masses -- 1.4688 1.5000 1.2165 Frc consts -- 1.4201 1.5554 1.5158 IR Inten -- 0.2659 1.5376 0.8160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.01 -0.09 0.00 0.00 0.00 0.00 2 1 -0.02 0.10 0.03 -0.08 -0.21 -0.05 0.01 0.01 0.00 3 1 0.08 -0.13 0.00 -0.05 -0.20 0.09 0.01 0.00 0.00 4 6 0.01 0.00 0.03 0.01 0.09 0.00 0.00 0.00 0.00 5 1 -0.08 -0.13 0.00 -0.05 0.20 0.09 -0.01 0.00 0.00 6 1 0.02 0.10 -0.03 -0.08 0.21 -0.05 -0.01 0.01 0.00 7 6 -0.05 -0.02 -0.08 -0.05 0.01 -0.06 -0.05 0.06 -0.05 8 1 -0.23 0.42 -0.24 -0.21 0.41 -0.22 0.11 -0.34 0.09 9 6 0.06 0.00 0.09 0.06 0.00 0.06 -0.01 0.00 -0.02 10 1 -0.04 -0.01 0.04 -0.03 -0.02 0.08 0.20 -0.05 0.40 11 1 0.25 -0.27 0.14 0.19 -0.23 0.11 0.10 -0.36 0.10 12 6 0.05 -0.02 0.08 -0.05 -0.01 -0.06 0.05 0.06 0.05 13 6 -0.06 0.00 -0.09 0.06 0.00 0.06 0.01 0.00 0.02 14 1 0.04 -0.01 -0.04 -0.03 0.02 0.08 -0.20 -0.05 -0.40 15 1 0.23 0.42 0.24 -0.21 -0.41 -0.22 -0.11 -0.34 -0.09 16 1 -0.25 -0.27 -0.14 0.19 0.23 0.11 -0.10 -0.36 -0.10 28 29 30 A A A Frequencies -- 1492.8237 1513.9669 1567.6609 Red. masses -- 1.1082 1.6240 1.4398 Frc consts -- 1.4551 2.1931 2.0847 IR Inten -- 1.1843 6.8909 2.5887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.00 0.02 0.01 0.00 0.02 0.10 -0.01 2 1 0.19 0.40 0.24 -0.08 -0.10 -0.06 -0.18 -0.27 -0.20 3 1 0.02 0.38 -0.31 -0.02 -0.10 0.09 -0.03 -0.27 0.27 4 6 0.01 -0.07 0.00 0.02 -0.01 0.00 0.02 -0.10 -0.01 5 1 -0.02 0.38 0.31 -0.02 0.10 0.09 -0.03 0.27 0.27 6 1 -0.19 0.40 -0.24 -0.08 0.10 -0.06 -0.18 0.27 -0.20 7 6 0.00 0.00 0.00 -0.02 0.16 -0.01 -0.02 0.05 -0.02 8 1 0.00 0.01 0.00 0.15 -0.22 0.13 0.04 -0.06 0.01 9 6 0.00 0.00 0.00 -0.03 -0.01 -0.04 0.03 -0.05 0.05 10 1 0.00 0.00 0.00 0.27 -0.05 0.41 -0.09 -0.02 -0.25 11 1 0.01 0.00 0.00 0.08 -0.30 0.05 -0.03 0.32 -0.08 12 6 0.00 0.00 0.00 -0.02 -0.16 -0.01 -0.02 -0.05 -0.02 13 6 0.00 0.00 0.00 -0.03 0.01 -0.04 0.03 0.05 0.05 14 1 0.00 0.00 0.00 0.27 0.05 0.41 -0.09 0.02 -0.25 15 1 0.00 0.01 0.00 0.15 0.22 0.13 0.04 0.06 0.01 16 1 -0.01 0.00 0.00 0.08 0.30 0.05 -0.03 -0.32 -0.08 31 32 33 A A A Frequencies -- 1612.9416 1616.7492 3152.3780 Red. masses -- 2.4766 2.3697 1.0816 Frc consts -- 3.7961 3.6494 6.3326 IR Inten -- 1.2997 0.6287 4.0093 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.12 0.22 0.21 0.01 0.00 0.00 0.00 0.01 -0.02 3 1 -0.04 0.22 -0.24 0.01 0.00 -0.01 0.02 0.02 0.03 4 6 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.22 -0.24 -0.01 0.00 0.01 -0.02 0.02 -0.03 6 1 0.12 -0.22 0.21 -0.01 0.00 0.00 0.00 0.01 0.02 7 6 -0.06 0.16 -0.04 -0.11 0.10 -0.11 -0.03 -0.03 -0.04 8 1 0.10 -0.14 0.05 0.09 -0.37 0.04 0.34 0.31 0.49 9 6 0.06 -0.08 0.06 0.10 -0.10 0.10 0.00 0.01 0.00 10 1 -0.07 -0.06 -0.21 -0.16 -0.08 -0.33 0.01 -0.20 -0.02 11 1 -0.06 0.35 -0.07 -0.06 0.38 -0.03 0.02 0.03 0.06 12 6 -0.06 -0.16 -0.04 0.11 0.10 0.11 0.03 -0.03 0.04 13 6 0.06 0.08 0.06 -0.10 -0.10 -0.10 0.00 0.01 0.00 14 1 -0.07 0.06 -0.21 0.16 -0.08 0.33 -0.01 -0.20 0.02 15 1 0.10 0.14 0.05 -0.09 -0.37 -0.04 -0.34 0.31 -0.49 16 1 -0.06 -0.35 -0.07 0.06 0.38 0.03 -0.02 0.03 -0.06 34 35 36 A A A Frequencies -- 3161.8917 3162.7771 3170.0451 Red. masses -- 1.0534 1.0647 1.0617 Frc consts -- 6.2047 6.2752 6.2862 IR Inten -- 3.0096 23.4112 26.8789 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 2 1 0.05 -0.19 0.34 0.01 -0.03 0.05 -0.02 0.07 -0.12 3 1 -0.24 -0.26 -0.41 -0.03 -0.04 -0.06 0.08 0.09 0.13 4 6 -0.02 0.04 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 5 1 0.24 -0.26 0.41 -0.03 0.04 -0.06 -0.08 0.09 -0.13 6 1 -0.05 -0.19 -0.34 0.01 0.03 0.05 0.02 0.07 0.12 7 6 -0.01 0.00 -0.01 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 8 1 0.05 0.05 0.07 0.19 0.18 0.28 0.08 0.07 0.12 9 6 0.01 -0.01 0.01 -0.01 0.03 -0.02 0.02 -0.03 0.03 10 1 -0.01 0.15 0.02 0.02 -0.48 -0.06 -0.02 0.51 0.06 11 1 -0.04 -0.05 -0.13 0.10 0.12 0.29 -0.12 -0.15 -0.35 12 6 0.01 0.00 0.01 -0.02 0.02 -0.02 0.01 0.00 0.01 13 6 -0.01 -0.01 -0.01 -0.01 -0.03 -0.02 -0.02 -0.03 -0.03 14 1 0.01 0.15 -0.02 0.02 0.48 -0.06 0.02 0.51 -0.06 15 1 -0.05 0.05 -0.07 0.19 -0.18 0.28 -0.08 0.07 -0.12 16 1 0.04 -0.05 0.13 0.10 -0.12 0.29 0.12 -0.15 0.35 37 38 39 A A A Frequencies -- 3174.0529 3177.0751 3238.5968 Red. masses -- 1.0664 1.0830 1.1144 Frc consts -- 6.3300 6.4408 6.8867 IR Inten -- 10.4146 7.5742 1.0404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.00 0.00 0.01 0.00 -0.02 0.01 -0.06 2 1 -0.05 0.20 -0.36 0.01 -0.05 0.09 0.06 -0.27 0.46 3 1 0.24 0.26 0.40 -0.06 -0.07 -0.10 0.17 0.19 0.27 4 6 -0.02 0.05 0.00 0.00 -0.01 0.00 0.02 0.01 0.06 5 1 0.24 -0.26 0.40 -0.06 0.07 -0.10 -0.17 0.19 -0.27 6 1 -0.05 -0.20 -0.36 0.01 0.05 0.09 -0.06 -0.27 -0.46 7 6 -0.01 -0.01 -0.01 -0.03 -0.02 -0.04 0.00 0.00 0.00 8 1 0.09 0.09 0.14 0.28 0.26 0.40 0.01 0.01 0.02 9 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 -0.02 -0.02 10 1 0.00 -0.01 0.00 -0.01 0.28 0.03 -0.01 0.15 0.01 11 1 -0.01 -0.02 -0.04 -0.09 -0.11 -0.26 0.06 0.07 0.17 12 6 -0.01 0.01 -0.01 -0.03 0.02 -0.04 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 -0.02 0.02 14 1 0.00 0.01 0.00 -0.01 -0.28 0.03 0.01 0.16 -0.01 15 1 0.09 -0.09 0.14 0.28 -0.26 0.40 -0.01 0.01 -0.02 16 1 -0.01 0.02 -0.04 -0.09 0.11 -0.26 -0.06 0.07 -0.17 40 41 42 A A A Frequencies -- 3244.4080 3246.7699 3262.8880 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9111 6.9191 7.0053 IR Inten -- 8.1456 15.9406 22.3087 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.02 0.01 -0.07 2 1 -0.01 0.04 -0.07 0.02 -0.10 0.17 0.06 -0.28 0.48 3 1 -0.02 -0.02 -0.02 0.07 0.08 0.12 0.19 0.22 0.31 4 6 0.00 0.00 0.01 0.01 0.00 0.02 -0.02 -0.01 -0.07 5 1 -0.02 0.02 -0.02 -0.07 0.08 -0.12 0.19 -0.22 0.31 6 1 -0.01 -0.04 -0.07 -0.02 -0.10 -0.17 0.06 0.28 0.48 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.04 0.04 0.06 -0.03 -0.03 -0.05 0.00 0.00 0.01 9 6 -0.01 -0.05 -0.04 0.01 0.05 0.04 0.00 -0.01 -0.01 10 1 -0.03 0.42 0.04 0.02 -0.38 -0.03 0.00 0.05 0.00 11 1 0.17 0.19 0.48 -0.16 -0.18 -0.47 0.02 0.02 0.06 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.05 -0.04 -0.01 0.05 -0.04 0.00 0.01 -0.01 14 1 -0.03 -0.42 0.04 -0.02 -0.38 0.03 0.00 -0.05 0.00 15 1 0.04 -0.04 0.06 0.03 -0.03 0.05 0.00 0.00 0.01 16 1 0.17 -0.19 0.49 0.16 -0.18 0.47 0.02 -0.02 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.83532 521.83536 800.09980 X 0.99977 0.00000 0.02153 Y 0.00000 1.00000 0.00000 Z -0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20829 0.16598 0.10825 Rotational constants (GHZ): 4.34004 3.45845 2.25565 1 imaginary frequencies ignored. Zero-point vibrational energy 369028.9 (Joules/Mol) 88.20003 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.91 289.89 408.38 539.42 582.96 (Kelvin) 706.41 848.94 901.69 1001.31 1125.55 1172.49 1232.47 1311.13 1366.82 1397.52 1415.76 1430.67 1456.37 1463.05 1597.09 1603.41 1807.05 1813.30 1843.08 1908.73 2092.36 2147.84 2178.26 2255.51 2320.66 2326.14 4535.56 4549.25 4550.53 4560.98 4566.75 4571.10 4659.61 4667.97 4671.37 4694.56 Zero-point correction= 0.140556 (Hartree/Particle) Thermal correction to Energy= 0.146978 Thermal correction to Enthalpy= 0.147922 Thermal correction to Gibbs Free Energy= 0.110982 Sum of electronic and zero-point Energies= -234.403330 Sum of electronic and thermal Energies= -234.396908 Sum of electronic and thermal Enthalpies= -234.395964 Sum of electronic and thermal Free Energies= -234.432903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.230 24.806 77.746 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.452 18.845 11.962 Vibration 1 0.614 1.917 2.857 Vibration 2 0.638 1.838 2.120 Vibration 3 0.682 1.704 1.510 Vibration 4 0.746 1.524 1.060 Vibration 5 0.770 1.459 0.944 Vibration 6 0.847 1.270 0.681 Vibration 7 0.947 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.894828D-51 -51.048260 -117.542963 Total V=0 0.400621D+14 13.602733 31.321451 Vib (Bot) 0.205256D-63 -63.687704 -146.646357 Vib (Bot) 1 0.149485D+01 0.174599 0.402028 Vib (Bot) 2 0.989084D+00 -0.004767 -0.010976 Vib (Bot) 3 0.675992D+00 -0.170059 -0.391574 Vib (Bot) 4 0.483966D+00 -0.315185 -0.725741 Vib (Bot) 5 0.438221D+00 -0.358306 -0.825031 Vib (Bot) 6 0.337416D+00 -0.471835 -1.086439 Vib (Bot) 7 0.255653D+00 -0.592349 -1.363934 Vib (V=0) 0.918946D+01 0.963290 2.218057 Vib (V=0) 1 0.207626D+01 0.317281 0.730567 Vib (V=0) 2 0.160828D+01 0.206362 0.475166 Vib (V=0) 3 0.134081D+01 0.127368 0.293275 Vib (V=0) 4 0.119586D+01 0.077681 0.178867 Vib (V=0) 5 0.116486D+01 0.066274 0.152600 Vib (V=0) 6 0.110320D+01 0.042654 0.098214 Vib (V=0) 7 0.106157D+01 0.025948 0.059747 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149158D+06 5.173646 11.912760 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007270 0.000001215 0.000002546 2 1 0.000000062 0.000003692 0.000000862 3 1 0.000005604 -0.000004233 -0.000000287 4 6 -0.000007533 -0.000001804 0.000003656 5 1 0.000005682 0.000004386 -0.000000371 6 1 0.000000132 -0.000003322 0.000000273 7 6 0.000009105 0.000004135 -0.000000145 8 1 0.000001077 0.000000726 0.000000970 9 6 0.000004268 -0.000009179 -0.000003279 10 1 -0.000008662 -0.000000348 0.000002505 11 1 -0.000004163 -0.000002865 -0.000003404 12 6 0.000009031 -0.000004358 0.000000125 13 6 0.000004217 0.000009641 -0.000002949 14 1 -0.000008682 0.000000419 0.000002574 15 1 0.000001052 -0.000000741 0.000000913 16 1 -0.000003919 0.000002637 -0.000003990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009641 RMS 0.000004421 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013822 RMS 0.000003687 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02958 0.00164 0.00552 0.00685 0.01237 Eigenvalues --- 0.01446 0.01597 0.01667 0.01863 0.01902 Eigenvalues --- 0.02069 0.02234 0.02312 0.02586 0.02924 Eigenvalues --- 0.03744 0.04749 0.04936 0.05672 0.06271 Eigenvalues --- 0.06670 0.07573 0.08557 0.09936 0.11166 Eigenvalues --- 0.12451 0.12672 0.15899 0.30503 0.31838 Eigenvalues --- 0.33975 0.35266 0.35412 0.35985 0.36080 Eigenvalues --- 0.36106 0.36502 0.36649 0.36979 0.45348 Eigenvalues --- 0.45524 0.50080 Eigenvectors required to have negative eigenvalues: R4 R8 D44 D47 D35 1 -0.56167 -0.51130 -0.22804 -0.19266 0.18988 A26 D32 D1 D6 R9 1 -0.16663 0.15895 -0.15746 0.15201 -0.15047 Angle between quadratic step and forces= 48.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013673 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04882 0.00000 0.00000 0.00000 0.00000 2.04881 R2 2.05278 0.00000 0.00000 -0.00001 -0.00001 2.05278 R3 2.61929 -0.00001 0.00000 -0.00001 -0.00001 2.61928 R4 4.29375 0.00000 0.00000 -0.00007 -0.00007 4.29368 R5 4.58199 -0.00001 0.00000 -0.00036 -0.00036 4.58162 R6 2.05278 0.00000 0.00000 -0.00001 -0.00001 2.05278 R7 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R8 4.29374 0.00001 0.00000 -0.00006 -0.00006 4.29368 R9 4.58198 0.00000 0.00000 -0.00036 -0.00036 4.58163 R10 4.49737 0.00000 0.00000 -0.00053 -0.00053 4.49684 R11 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R12 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R13 2.65924 0.00000 0.00000 0.00002 0.00002 2.65926 R14 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R15 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 R16 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R17 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R18 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R19 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 A1 2.00996 0.00000 0.00000 0.00000 0.00000 2.00996 A2 2.09540 0.00000 0.00000 -0.00006 -0.00006 2.09534 A3 1.59390 0.00000 0.00000 0.00009 0.00009 1.59399 A4 2.04171 0.00000 0.00000 0.00013 0.00013 2.04184 A5 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A6 1.58459 0.00000 0.00000 -0.00013 -0.00013 1.58446 A7 1.30275 0.00000 0.00000 -0.00010 -0.00010 1.30265 A8 1.90448 0.00000 0.00000 -0.00004 -0.00004 1.90444 A9 1.72615 -0.00001 0.00000 -0.00008 -0.00008 1.72607 A10 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A11 2.09540 0.00000 0.00000 -0.00006 -0.00006 2.09534 A12 1.90448 0.00000 0.00000 -0.00004 -0.00004 1.90444 A13 1.72614 0.00000 0.00000 -0.00007 -0.00007 1.72607 A14 2.00996 0.00000 0.00000 0.00000 0.00000 2.00996 A15 1.58459 0.00000 0.00000 -0.00013 -0.00013 1.58446 A16 1.59390 0.00000 0.00000 0.00008 0.00008 1.59399 A17 2.04172 0.00000 0.00000 0.00012 0.00012 2.04184 A18 2.07107 0.00000 0.00000 0.00004 0.00004 2.07111 A19 2.05800 0.00000 0.00000 0.00005 0.00005 2.05804 A20 2.12990 -0.00001 0.00000 -0.00009 -0.00009 2.12981 A21 1.78453 0.00001 0.00000 0.00019 0.00019 1.78472 A22 1.82361 -0.00001 0.00000 -0.00013 -0.00013 1.82348 A23 2.09492 0.00000 0.00000 0.00009 0.00009 2.09501 A24 2.10580 0.00000 0.00000 -0.00004 -0.00004 2.10576 A25 1.99837 0.00000 0.00000 -0.00003 -0.00003 1.99834 A26 1.48770 0.00000 0.00000 0.00010 0.00010 1.48780 A27 2.12990 -0.00001 0.00000 -0.00009 -0.00009 2.12981 A28 2.05800 0.00000 0.00000 0.00005 0.00005 2.05804 A29 2.07107 0.00000 0.00000 0.00004 0.00004 2.07111 A30 1.78452 0.00001 0.00000 0.00019 0.00019 1.78472 A31 1.82361 -0.00001 0.00000 -0.00014 -0.00014 1.82348 A32 2.09492 0.00000 0.00000 0.00009 0.00009 2.09501 A33 2.10580 0.00000 0.00000 -0.00004 -0.00004 2.10576 A34 1.99837 0.00000 0.00000 -0.00003 -0.00003 1.99834 D1 2.69223 0.00000 0.00000 0.00010 0.00010 2.69233 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.80170 0.00000 0.00000 -0.00005 -0.00005 -1.80174 D4 -2.24109 0.00000 0.00000 -0.00006 -0.00006 -2.24115 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.69224 0.00000 0.00000 -0.00009 -0.00009 -2.69233 D7 1.78925 0.00000 0.00000 -0.00014 -0.00014 1.78911 D8 1.34986 0.00000 0.00000 -0.00015 -0.00015 1.34970 D9 -1.78926 0.00000 0.00000 0.00015 0.00015 -1.78911 D10 1.80169 0.00000 0.00000 0.00006 0.00006 1.80174 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 -0.43940 0.00000 0.00000 0.00000 0.00000 -0.43941 D13 -1.34987 0.00000 0.00000 0.00016 0.00016 -1.34970 D14 2.24108 0.00000 0.00000 0.00006 0.00006 2.24115 D15 0.43939 0.00000 0.00000 0.00002 0.00002 0.43941 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 1.27556 0.00000 0.00000 -0.00004 -0.00004 1.27552 D18 -0.92011 0.00000 0.00000 -0.00018 -0.00018 -0.92029 D19 -2.99715 0.00000 0.00000 -0.00004 -0.00004 -2.99719 D20 1.09037 -0.00001 0.00000 -0.00018 -0.00018 1.09019 D21 -0.86361 0.00000 0.00000 -0.00001 -0.00001 -0.86361 D22 -3.05927 0.00000 0.00000 -0.00015 -0.00015 -3.05942 D23 0.86362 0.00000 0.00000 0.00000 0.00000 0.86361 D24 3.05928 0.00000 0.00000 0.00013 0.00013 3.05942 D25 2.99716 0.00000 0.00000 0.00003 0.00003 2.99719 D26 -1.09036 0.00000 0.00000 0.00017 0.00017 -1.09019 D27 -1.27555 0.00000 0.00000 0.00003 0.00003 -1.27552 D28 0.92012 0.00000 0.00000 0.00017 0.00017 0.92029 D29 -0.86265 0.00000 0.00000 -0.00018 -0.00018 -0.86282 D30 1.89106 0.00000 0.00000 0.00008 0.00008 1.89114 D31 -0.11440 0.00000 0.00000 0.00006 0.00006 -0.11434 D32 -2.80344 0.00000 0.00000 0.00000 0.00000 -2.80344 D33 -1.01084 0.00000 0.00000 0.00006 0.00006 -1.01078 D34 -3.01629 0.00000 0.00000 0.00004 0.00004 -3.01625 D35 0.57785 0.00000 0.00000 -0.00002 -0.00002 0.57783 D36 -2.90361 0.00000 0.00000 -0.00001 -0.00001 -2.90362 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.90361 0.00000 0.00000 0.00002 0.00002 2.90362 D40 -2.13068 -0.00001 0.00000 -0.00020 -0.00020 -2.13088 D41 1.43997 -0.00001 0.00000 -0.00029 -0.00029 1.43968 D42 1.01084 0.00000 0.00000 -0.00006 -0.00006 1.01078 D43 3.01629 0.00000 0.00000 -0.00004 -0.00004 3.01625 D44 -0.57785 0.00000 0.00000 0.00002 0.00002 -0.57783 D45 -1.89106 0.00000 0.00000 -0.00007 -0.00007 -1.89114 D46 0.11439 0.00000 0.00000 -0.00006 -0.00006 0.11434 D47 2.80344 0.00000 0.00000 0.00000 0.00000 2.80344 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000410 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-1.399648D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0842 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0863 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3861 -DE/DX = 0.0 ! ! R4 R(1,13) 2.2722 -DE/DX = 0.0 ! ! R5 R(1,16) 2.4247 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0863 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0842 -DE/DX = 0.0 ! ! R8 R(4,9) 2.2721 -DE/DX = 0.0 ! ! R9 R(4,11) 2.4247 -DE/DX = 0.0 ! ! R10 R(5,11) 2.3799 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0891 -DE/DX = 0.0 ! ! R12 R(7,9) 1.3831 -DE/DX = 0.0 ! ! R13 R(7,12) 1.4072 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0873 -DE/DX = 0.0 ! ! R15 R(9,11) 1.084 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3831 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0891 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0873 -DE/DX = 0.0 ! ! R19 R(13,16) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.162 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0573 -DE/DX = 0.0 ! ! A3 A(2,1,13) 91.3237 -DE/DX = 0.0 ! ! A4 A(2,1,16) 116.9815 -DE/DX = 0.0 ! ! A5 A(3,1,4) 119.9683 -DE/DX = 0.0 ! ! A6 A(3,1,13) 90.7902 -DE/DX = 0.0 ! ! A7 A(3,1,16) 74.6422 -DE/DX = 0.0 ! ! A8 A(4,1,13) 109.1185 -DE/DX = 0.0 ! ! A9 A(4,1,16) 98.9009 -DE/DX = 0.0 ! ! A10 A(1,4,5) 119.9681 -DE/DX = 0.0 ! ! A11 A(1,4,6) 120.0573 -DE/DX = 0.0 ! ! A12 A(1,4,9) 109.1185 -DE/DX = 0.0 ! ! A13 A(1,4,11) 98.9005 -DE/DX = 0.0 ! ! A14 A(5,4,6) 115.162 -DE/DX = 0.0 ! ! A15 A(5,4,9) 90.7901 -DE/DX = 0.0 ! ! A16 A(6,4,9) 91.324 -DE/DX = 0.0 ! ! A17 A(6,4,11) 116.9819 -DE/DX = 0.0 ! ! A18 A(8,7,9) 118.6634 -DE/DX = 0.0 ! ! A19 A(8,7,12) 117.9146 -DE/DX = 0.0 ! ! A20 A(9,7,12) 122.0341 -DE/DX = 0.0 ! ! A21 A(4,9,7) 102.2458 -DE/DX = 0.0 ! ! A22 A(4,9,10) 104.4851 -DE/DX = 0.0 ! ! A23 A(7,9,10) 120.03 -DE/DX = 0.0 ! ! A24 A(7,9,11) 120.6535 -DE/DX = 0.0 ! ! A25 A(10,9,11) 114.4979 -DE/DX = 0.0 ! ! A26 A(5,11,9) 85.2391 -DE/DX = 0.0 ! ! A27 A(7,12,13) 122.0341 -DE/DX = 0.0 ! ! A28 A(7,12,15) 117.9145 -DE/DX = 0.0 ! ! A29 A(13,12,15) 118.6634 -DE/DX = 0.0 ! ! A30 A(1,13,12) 102.2457 -DE/DX = 0.0 ! ! A31 A(1,13,14) 104.4852 -DE/DX = 0.0 ! ! A32 A(12,13,14) 120.03 -DE/DX = 0.0 ! ! A33 A(12,13,16) 120.6535 -DE/DX = 0.0 ! ! A34 A(14,13,16) 114.498 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 154.2537 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -103.2295 -DE/DX = 0.0 ! ! D4 D(2,1,4,11) -128.405 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -0.0003 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -154.254 -DE/DX = 0.0 ! ! D7 D(3,1,4,9) 102.5165 -DE/DX = 0.0 ! ! D8 D(3,1,4,11) 77.3411 -DE/DX = 0.0 ! ! D9 D(13,1,4,5) -102.5172 -DE/DX = 0.0 ! ! D10 D(13,1,4,6) 103.2291 -DE/DX = 0.0 ! ! D11 D(13,1,4,9) -0.0004 -DE/DX = 0.0 ! ! D12 D(13,1,4,11) -25.1759 -DE/DX = 0.0 ! ! D13 D(16,1,4,5) -77.3416 -DE/DX = 0.0 ! ! D14 D(16,1,4,6) 128.4047 -DE/DX = 0.0 ! ! D15 D(16,1,4,9) 25.1752 -DE/DX = 0.0 ! ! D16 D(16,1,4,11) -0.0003 -DE/DX = 0.0 ! ! D17 D(2,1,13,12) 73.0841 -DE/DX = 0.0 ! ! D18 D(2,1,13,14) -52.7182 -DE/DX = 0.0 ! ! D19 D(3,1,13,12) -171.724 -DE/DX = 0.0 ! ! D20 D(3,1,13,14) 62.4737 -DE/DX = 0.0 ! ! D21 D(4,1,13,12) -49.4809 -DE/DX = 0.0 ! ! D22 D(4,1,13,14) -175.2832 -DE/DX = 0.0 ! ! D23 D(1,4,9,7) 49.4817 -DE/DX = 0.0 ! ! D24 D(1,4,9,10) 175.284 -DE/DX = 0.0 ! ! D25 D(5,4,9,7) 171.7246 -DE/DX = 0.0 ! ! D26 D(5,4,9,10) -62.4731 -DE/DX = 0.0 ! ! D27 D(6,4,9,7) -73.0835 -DE/DX = 0.0 ! ! D28 D(6,4,9,10) 52.7189 -DE/DX = 0.0 ! ! D29 D(9,5,11,4) -49.426 -DE/DX = 0.0 ! ! D30 D(8,7,9,4) 108.3495 -DE/DX = 0.0 ! ! D31 D(8,7,9,10) -6.5545 -DE/DX = 0.0 ! ! D32 D(8,7,9,11) -160.6255 -DE/DX = 0.0 ! ! D33 D(12,7,9,4) -57.9168 -DE/DX = 0.0 ! ! D34 D(12,7,9,10) -172.8209 -DE/DX = 0.0 ! ! D35 D(12,7,9,11) 33.1082 -DE/DX = 0.0 ! ! D36 D(8,7,12,13) -166.3646 -DE/DX = 0.0 ! ! D37 D(8,7,12,15) 0.0 -DE/DX = 0.0 ! ! D38 D(9,7,12,13) -0.0001 -DE/DX = 0.0 ! ! D39 D(9,7,12,15) 166.3645 -DE/DX = 0.0 ! ! D40 D(7,9,11,5) -122.0789 -DE/DX = 0.0 ! ! D41 D(10,9,11,5) 82.5042 -DE/DX = 0.0 ! ! D42 D(7,12,13,1) 57.9166 -DE/DX = 0.0 ! ! D43 D(7,12,13,14) 172.8208 -DE/DX = 0.0 ! ! D44 D(7,12,13,16) -33.1081 -DE/DX = 0.0 ! ! D45 D(15,12,13,1) -108.3498 -DE/DX = 0.0 ! ! D46 D(15,12,13,14) 6.5543 -DE/DX = 0.0 ! ! D47 D(15,12,13,16) 160.6254 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RB3LYP|6-31G(d)|C6H10|TK1414|25-No v-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,-1.576496,-0.69304,-0.22735|H,-1. 473763,-1.236076,-1.160098|H,-2.075611,-1.235659,0.570437|C,-1.576498, 0.693031,-0.227355|H,-2.075619,1.235652,0.570427|H,-1.473766,1.23606,- 1.160106|C,1.322574,0.70361,-0.290009|H,1.870087,1.213469,-1.081438|C, 0.447003,1.437219,0.489787|H,0.394228,2.517596,0.379253|H,0.1265,1.068 185,1.457322|C,1.32258,-0.703599,-0.290011|C,0.447017,-1.437219,0.4897 84|H,0.394251,-2.517596,0.379245|H,1.870098,-1.213451,-1.081441|H,0.12 651,-1.068191,1.457321||Version=EM64W-G09RevD.01|State=1-A|HF=-234.543 8856|RMSD=1.477e-009|RMSF=4.421e-006|ZeroPoint=0.1405557|Thermal=0.146 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EINSTEIN Job cpu time: 0 days 0 hours 3 minutes 1.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 15:09:13 2016.