Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3760. 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 27-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-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 1.42136 0.8484 -0.25266 H 1.78605 1.47645 0.54916 H 1.12191 1.39181 -1.13959 C 1.58065 -0.49547 -0.25058 H 1.43104 -1.0919 -1.14249 H 2.10038 -1.01364 0.54567 C -1.14656 -0.87126 -0.29358 H -1.64464 -1.43727 -1.08101 C -0.23911 -1.46069 0.52197 H 0.00795 -2.51102 0.43899 H 0.10172 -1.01207 1.4494 C -1.33958 0.55939 -0.30001 H -1.96907 0.96542 -1.09249 C -0.62802 1.37583 0.51183 H -0.16897 1.04255 1.43587 H -0.65886 2.45249 0.41468 Add virtual bond connecting atoms C9 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms H11 and C4 Dist= 4.37D+00. Add virtual bond connecting atoms H11 and H6 Dist= 4.15D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.25D+00. Add virtual bond connecting atoms H15 and C1 Dist= 4.40D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0818 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0824 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3533 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.25 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.3277 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0833 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0829 calculate D2E/DX2 analytically ! ! R8 R(4,9) 2.2 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.3117 calculate D2E/DX2 analytically ! ! R10 R(6,11) 2.1935 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.355 calculate D2E/DX2 analytically ! ! R13 R(7,12) 1.4436 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0822 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0852 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0905 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3535 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0843 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0815 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.1493 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.3909 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 85.3612 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 69.1597 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 122.1659 calculate D2E/DX2 analytically ! ! A6 A(3,1,14) 84.7636 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 111.3161 calculate D2E/DX2 analytically ! ! A8 A(4,1,14) 109.8447 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 99.3309 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 121.9512 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 122.1953 calculate D2E/DX2 analytically ! ! A12 A(1,4,9) 109.8077 calculate D2E/DX2 analytically ! ! A13 A(1,4,11) 98.4962 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 114.093 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 86.1774 calculate D2E/DX2 analytically ! ! A16 A(5,4,11) 113.2072 calculate D2E/DX2 analytically ! ! A17 A(6,4,9) 85.9203 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 120.9882 calculate D2E/DX2 analytically ! ! A19 A(8,7,12) 116.7576 calculate D2E/DX2 analytically ! ! A20 A(9,7,12) 121.5552 calculate D2E/DX2 analytically ! ! A21 A(4,9,7) 98.7282 calculate D2E/DX2 analytically ! ! A22 A(4,9,10) 102.1257 calculate D2E/DX2 analytically ! ! A23 A(7,9,10) 121.9345 calculate D2E/DX2 analytically ! ! A24 A(7,9,11) 123.0184 calculate D2E/DX2 analytically ! ! A25 A(10,9,11) 113.2706 calculate D2E/DX2 analytically ! ! A26 A(6,11,9) 86.2027 calculate D2E/DX2 analytically ! ! A27 A(7,12,13) 116.7059 calculate D2E/DX2 analytically ! ! A28 A(7,12,14) 121.656 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 120.9825 calculate D2E/DX2 analytically ! ! A30 A(1,14,12) 97.6804 calculate D2E/DX2 analytically ! ! A31 A(1,14,16) 103.228 calculate D2E/DX2 analytically ! ! A32 A(12,14,15) 123.2522 calculate D2E/DX2 analytically ! ! A33 A(12,14,16) 122.1169 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.2433 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -165.2552 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -1.2663 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,9) 96.632 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,11) 70.4995 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 0.9899 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 164.9788 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,9) -97.123 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,11) -123.2555 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,5) 97.4408 calculate D2E/DX2 analytically ! ! D10 D(14,1,4,6) -98.5702 calculate D2E/DX2 analytically ! ! D11 D(14,1,4,9) -0.672 calculate D2E/DX2 analytically ! ! D12 D(14,1,4,11) -26.8045 calculate D2E/DX2 analytically ! ! D13 D(15,1,4,5) 123.5728 calculate D2E/DX2 analytically ! ! D14 D(15,1,4,6) -72.4383 calculate D2E/DX2 analytically ! ! D15 D(15,1,4,9) 25.4599 calculate D2E/DX2 analytically ! ! D16 D(15,1,4,11) -0.6726 calculate D2E/DX2 analytically ! ! D17 D(2,1,14,12) -174.226 calculate D2E/DX2 analytically ! ! D18 D(2,1,14,16) 60.1275 calculate D2E/DX2 analytically ! ! D19 D(3,1,14,12) 70.9636 calculate D2E/DX2 analytically ! ! D20 D(3,1,14,16) -54.6828 calculate D2E/DX2 analytically ! ! D21 D(4,1,14,12) -51.3993 calculate D2E/DX2 analytically ! ! D22 D(4,1,14,16) -177.0457 calculate D2E/DX2 analytically ! ! D23 D(1,4,9,7) 52.7291 calculate D2E/DX2 analytically ! ! D24 D(1,4,9,10) 178.2038 calculate D2E/DX2 analytically ! ! D25 D(5,4,9,7) -69.9317 calculate D2E/DX2 analytically ! ! D26 D(5,4,9,10) 55.5431 calculate D2E/DX2 analytically ! ! D27 D(6,4,9,7) 175.5532 calculate D2E/DX2 analytically ! ! D28 D(6,4,9,10) -58.9721 calculate D2E/DX2 analytically ! ! D29 D(9,6,11,4) -53.3436 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,4) 108.8619 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,10) -1.3875 calculate D2E/DX2 analytically ! ! D32 D(8,7,9,11) -165.1775 calculate D2E/DX2 analytically ! ! D33 D(12,7,9,4) -61.2463 calculate D2E/DX2 analytically ! ! D34 D(12,7,9,10) -171.4957 calculate D2E/DX2 analytically ! ! D35 D(12,7,9,11) 24.7143 calculate D2E/DX2 analytically ! ! D36 D(8,7,12,13) -0.0117 calculate D2E/DX2 analytically ! ! D37 D(8,7,12,14) -170.8137 calculate D2E/DX2 analytically ! ! D38 D(9,7,12,13) 170.4951 calculate D2E/DX2 analytically ! ! D39 D(9,7,12,14) -0.3069 calculate D2E/DX2 analytically ! ! D40 D(7,9,11,6) -118.4552 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,6) 76.4896 calculate D2E/DX2 analytically ! ! D42 D(7,12,14,1) 59.9269 calculate D2E/DX2 analytically ! ! D43 D(7,12,14,15) -23.5028 calculate D2E/DX2 analytically ! ! D44 D(7,12,14,16) 170.8594 calculate D2E/DX2 analytically ! ! D45 D(13,12,14,1) -110.4853 calculate D2E/DX2 analytically ! ! D46 D(13,12,14,15) 166.085 calculate D2E/DX2 analytically ! ! D47 D(13,12,14,16) 0.4472 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1.421362 0.848397 -0.252658 2 1 0 1.786047 1.476452 0.549159 3 1 0 1.121905 1.391810 -1.139587 4 6 0 1.580650 -0.495472 -0.250576 5 1 0 1.431042 -1.091899 -1.142492 6 1 0 2.100382 -1.013639 0.545669 7 6 0 -1.146556 -0.871263 -0.293583 8 1 0 -1.644639 -1.437273 -1.081011 9 6 0 -0.239111 -1.460692 0.521966 10 1 0 0.007953 -2.511023 0.438994 11 1 0 0.101723 -1.012065 1.449396 12 6 0 -1.339583 0.559393 -0.300009 13 1 0 -1.969066 0.965417 -1.092489 14 6 0 -0.628016 1.375834 0.511828 15 1 0 -0.168967 1.042550 1.435872 16 1 0 -0.658858 2.452488 0.414683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081831 0.000000 3 H 1.082412 1.816621 0.000000 4 C 1.353278 2.137814 2.136029 0.000000 5 H 2.134630 3.095826 2.502875 1.083338 0.000000 6 H 2.136720 2.509855 3.095754 1.082878 1.817699 7 C 3.090810 3.849953 3.314082 2.753311 2.722745 8 H 3.912904 4.787155 3.957386 3.461084 3.095622 9 C 2.947729 3.567747 3.570699 2.200000 2.386596 10 H 3.709691 4.367346 4.354872 2.647891 2.557380 11 H 2.846007 3.136892 3.677257 2.311709 2.913991 12 C 2.776433 3.366251 2.730702 3.105309 3.333603 13 H 3.494855 4.130017 3.120598 3.929822 3.974391 14 C 2.250018 2.416447 2.406169 2.993535 3.614720 15 H 2.327654 2.190117 2.901951 2.875896 3.709968 16 H 2.710308 2.635961 2.590735 3.761440 4.399449 6 7 8 9 10 6 H 0.000000 7 C 3.356668 0.000000 8 H 4.104965 1.090182 0.000000 9 C 2.381942 1.354992 2.132040 0.000000 10 H 2.575228 2.135035 2.488858 1.082183 0.000000 11 H 2.193482 2.148488 3.103795 1.085155 1.810133 12 C 3.875946 1.443633 2.165571 2.442831 3.433574 13 H 4.812549 2.165218 2.424521 3.388984 4.282485 14 C 3.626966 2.442748 3.388839 2.863080 3.939215 15 H 3.189094 2.758510 3.829077 2.665777 3.694990 16 H 4.432223 3.433193 4.282418 3.937090 5.008160 11 12 13 14 15 11 H 0.000000 12 C 2.758126 0.000000 13 H 3.828809 1.090472 0.000000 14 C 2.667136 1.353508 2.130890 0.000000 15 H 2.072414 2.148736 3.104660 1.084279 0.000000 16 H 3.694894 2.134943 2.489898 1.081468 1.808520 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 -1.421363 -0.848396 -0.252658 2 1 0 -1.786048 -1.476450 0.549159 3 1 0 -1.121906 -1.391809 -1.139587 4 6 0 -1.580650 0.495473 -0.250576 5 1 0 -1.431041 1.091900 -1.142492 6 1 0 -2.100381 1.013641 0.545669 7 6 0 1.146557 0.871262 -0.293583 8 1 0 1.644640 1.437271 -1.081011 9 6 0 0.239112 1.460692 0.521966 10 1 0 -0.007951 2.511023 0.438994 11 1 0 -0.101722 1.012065 1.449396 12 6 0 1.339582 -0.559394 -0.300009 13 1 0 1.969065 -0.965419 -1.092489 14 6 0 0.628015 -1.375835 0.511828 15 1 0 0.168966 -1.042550 1.435872 16 1 0 0.658856 -2.452489 0.414683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3267018 3.7361769 2.3860933 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.685986507556 -1.603235452677 -0.477454507445 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -3.375142399938 -2.790086750117 1.037760031247 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -2.120095755973 -2.630137732604 -2.153507416759 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.986994812424 0.936309199246 -0.473520097636 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.704275603806 2.063392621280 -2.158997071175 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -3.969145032854 1.915503845197 1.031164887044 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 2.166678304248 1.646446419443 -0.554791549433 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 3.107919772897 2.716049421589 -2.042814818799 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 18 - 21 0.451856822469 2.760307419003 0.986372708516 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -0.015024605784 4.745145797527 0.829578351818 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 23 - 23 -0.192226892629 1.912525859692 2.738961415938 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 24 - 27 2.531443924678 -1.057101954413 -0.566934929563 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 28 - 28 3.720993677474 -1.824377237943 -2.064505095352 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 1.186775716640 -2.599950581853 0.967214664981 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.319299418137 -1.970134280512 2.713404759717 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 1.245056734147 -4.634531836610 0.783637219801 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4679297201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.106767302512 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.62D-02 Max=1.15D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.47D-03 Max=2.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.24D-04 Max=4.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.08D-05 Max=6.51D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.19D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.35D-06 Max=1.91D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.48D-07 Max=3.23D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 41 RMS=6.12D-08 Max=5.85D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.22D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.64D-09 Max=6.75D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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) Virtual (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 -- -1.05812 -0.95887 -0.93402 -0.80528 -0.75249 Alpha occ. eigenvalues -- -0.66117 -0.62070 -0.58864 -0.53766 -0.51572 Alpha occ. eigenvalues -- -0.50826 -0.46068 -0.45413 -0.43917 -0.42911 Alpha occ. eigenvalues -- -0.33896 -0.33318 Alpha virt. eigenvalues -- 0.01617 0.03947 0.09139 0.17555 0.19500 Alpha virt. eigenvalues -- 0.20986 0.21578 0.21707 0.21992 0.22134 Alpha virt. eigenvalues -- 0.22894 0.23588 0.23746 0.23856 0.24648 Alpha virt. eigenvalues -- 0.24664 0.24897 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05812 -0.95887 -0.93402 -0.80528 -0.75249 1 1 C 1S 0.27204 0.50808 -0.13165 -0.12185 -0.40948 2 1PX 0.03425 -0.05282 -0.03135 0.05181 -0.01532 3 1PY 0.07144 0.15268 0.05974 -0.06562 0.29087 4 1PZ 0.01185 -0.00201 -0.00755 0.05457 -0.00304 5 2 H 1S 0.11229 0.20223 -0.08301 -0.01316 -0.29443 6 3 H 1S 0.11736 0.18933 -0.08563 -0.05374 -0.27670 7 4 C 1S 0.27652 0.51970 0.06754 -0.10666 0.41015 8 1PX 0.05111 -0.01512 0.02137 0.03468 -0.05947 9 1PY -0.05825 -0.15240 0.08735 0.08677 0.28442 10 1PZ 0.01229 -0.00186 0.00993 0.05671 0.00077 11 5 H 1S 0.11969 0.19795 0.06106 -0.04503 0.27672 12 6 H 1S 0.11468 0.21078 0.05756 -0.00269 0.29370 13 7 C 1S 0.42101 -0.27420 0.31469 -0.28354 -0.16670 14 1PX -0.07998 -0.02374 -0.10835 -0.17301 -0.00113 15 1PY -0.06767 0.06432 0.19257 0.18029 -0.11131 16 1PZ 0.06450 -0.01314 0.07256 0.18477 -0.01228 17 8 H 1S 0.14018 -0.11032 0.14233 -0.19682 -0.10504 18 9 C 1S 0.35646 -0.08083 0.47415 0.35887 -0.03425 19 1PX 0.05299 -0.10996 0.06449 -0.08394 -0.15427 20 1PY -0.09341 0.02777 0.00940 0.07599 0.00717 21 1PZ -0.06309 0.03789 -0.06883 0.12411 0.05749 22 10 H 1S 0.12329 -0.01186 0.22142 0.21441 0.01252 23 11 H 1S 0.16523 -0.00008 0.17026 0.23383 0.04392 24 12 C 1S 0.41793 -0.30750 -0.28951 -0.27714 0.17470 25 1PX -0.09316 0.00132 0.05449 -0.11851 0.03736 26 1PY 0.04601 -0.04395 0.22001 -0.22563 -0.10204 27 1PZ 0.06435 -0.02165 -0.07024 0.18396 -0.00022 28 13 H 1S 0.13892 -0.12503 -0.13138 -0.19339 0.11468 29 14 C 1S 0.34801 -0.13699 -0.46582 0.36326 0.02206 30 1PX 0.02730 -0.10002 -0.05327 -0.05825 0.14554 31 1PY 0.10521 -0.05683 -0.00558 -0.09543 0.04390 32 1PZ -0.06155 0.04652 0.06586 0.12051 -0.06633 33 15 H 1S 0.16182 -0.02070 -0.17137 0.23409 -0.05710 34 16 H 1S 0.11908 -0.03824 -0.21887 0.21591 -0.01523 6 7 8 9 10 O O O O O Eigenvalues -- -0.66117 -0.62070 -0.58864 -0.53766 -0.51572 1 1 C 1S -0.14230 0.02176 -0.00465 -0.02434 0.00846 2 1PX 0.00926 0.00363 -0.18037 0.14965 0.01561 3 1PY 0.10175 -0.07322 -0.06516 -0.19450 0.56127 4 1PZ 0.03270 -0.13273 0.43824 -0.20947 -0.05127 5 2 H 1S -0.08054 -0.02498 0.28128 -0.05871 -0.26278 6 3 H 1S -0.11687 0.11333 -0.24603 0.20163 -0.17143 7 4 C 1S 0.14513 0.01034 -0.00395 -0.02438 0.01212 8 1PX -0.03455 -0.01091 -0.19252 0.09803 0.15078 9 1PY 0.09353 0.06548 0.02018 0.22445 -0.54093 10 1PZ -0.04849 -0.13190 0.43911 -0.20588 -0.03956 11 5 H 1S 0.12561 0.10604 -0.24645 0.19899 -0.17873 12 6 H 1S 0.07388 -0.03192 0.28291 -0.05749 -0.25501 13 7 C 1S 0.27932 -0.00750 0.02681 -0.01802 -0.00588 14 1PX 0.04849 0.08323 0.19610 0.19498 0.11523 15 1PY 0.16786 0.31946 -0.01053 -0.25726 0.01532 16 1PZ -0.12287 -0.22736 -0.14522 -0.19190 -0.02510 17 8 H 1S 0.25740 0.23670 0.14224 0.06264 0.05733 18 9 C 1S -0.24250 0.06429 -0.01078 -0.00348 0.04215 19 1PX 0.17212 -0.01948 -0.09350 -0.26232 -0.00244 20 1PY -0.09453 0.35624 0.08693 0.01914 -0.01169 21 1PZ -0.25604 -0.14829 0.14578 0.28776 0.17705 22 10 H 1S -0.19037 0.26665 0.05965 0.04632 -0.00150 23 11 H 1S -0.24589 -0.15036 0.09787 0.22962 0.13360 24 12 C 1S -0.27889 -0.00203 0.02002 -0.01437 -0.02192 25 1PX -0.09017 0.16616 0.18120 0.11834 0.15901 26 1PY 0.14237 -0.28633 0.06646 0.30017 0.01848 27 1PZ 0.11888 -0.23337 -0.14098 -0.18862 -0.08984 28 13 H 1S -0.25298 0.24217 0.13445 0.06433 0.10050 29 14 C 1S 0.24388 0.05858 -0.00504 -0.00375 0.02655 30 1PX -0.14191 0.07565 -0.06847 -0.24900 -0.00807 31 1PY -0.14682 -0.34217 -0.11272 -0.08079 -0.13527 32 1PZ 0.24843 -0.15655 0.14696 0.29013 0.14697 33 15 H 1S 0.24113 -0.15410 0.10138 0.23428 0.08041 34 16 H 1S 0.19657 0.26041 0.06406 0.03937 0.09786 11 12 13 14 15 O O O O O Eigenvalues -- -0.50826 -0.46068 -0.45413 -0.43917 -0.42911 1 1 C 1S 0.01497 0.00619 0.02107 -0.00800 -0.00444 2 1PX 0.00469 0.07873 -0.29139 0.14707 0.16772 3 1PY 0.08393 -0.00177 -0.09386 -0.04066 0.02498 4 1PZ 0.02587 -0.24868 -0.17068 0.03809 -0.39794 5 2 H 1S -0.01642 -0.17472 0.02942 0.00212 -0.30351 6 3 H 1S -0.04702 0.18659 0.07564 0.01891 0.29287 7 4 C 1S -0.01156 -0.00459 0.02145 -0.00483 0.00429 8 1PX 0.01535 -0.10302 -0.30544 0.14054 -0.16911 9 1PY -0.08351 -0.01257 0.02427 0.07588 -0.01780 10 1PZ -0.03827 0.22887 -0.19449 0.02357 0.39861 11 5 H 1S -0.00732 -0.17425 0.09618 0.03057 -0.29460 12 6 H 1S -0.05907 0.17693 0.01917 -0.00981 0.30369 13 7 C 1S -0.05631 0.07724 0.01969 -0.05017 -0.02116 14 1PX 0.17630 0.24751 0.30258 -0.05606 -0.11009 15 1PY 0.03932 0.05547 0.16001 0.41604 0.00512 16 1PZ -0.22867 -0.20344 0.29389 -0.16922 0.12294 17 8 H 1S 0.16454 0.27936 0.02123 0.23419 -0.13285 18 9 C 1S -0.04541 -0.04200 0.00168 -0.00698 0.00061 19 1PX -0.13889 -0.10601 0.31390 -0.00747 0.10052 20 1PY 0.47445 -0.08219 0.02263 -0.33048 0.07965 21 1PZ -0.05181 0.31935 0.23379 0.06300 -0.19511 22 10 H 1S 0.34240 -0.08766 -0.05313 -0.27403 0.05673 23 11 H 1S -0.14713 0.23497 0.06446 0.17931 -0.16176 24 12 C 1S 0.05274 -0.07458 0.02350 -0.05130 0.01990 25 1PX -0.13597 -0.22931 0.35334 0.05171 0.10597 26 1PY -0.01052 -0.01714 -0.07418 -0.41555 0.01379 27 1PZ 0.22123 0.22706 0.26771 -0.16218 -0.12832 28 13 H 1S -0.14315 -0.27967 0.04627 0.22516 0.14320 29 14 C 1S 0.05531 0.04153 -0.00088 -0.00640 -0.00086 30 1PX 0.01509 0.14681 0.28895 -0.08221 -0.12009 31 1PY 0.47862 -0.04533 0.05722 0.31265 0.06406 32 1PZ 0.10380 -0.30403 0.25033 0.05905 0.19676 33 15 H 1S 0.17597 -0.23277 0.07652 0.17137 0.16728 34 16 H 1S -0.33030 0.08483 -0.05729 -0.26939 -0.06979 16 17 18 19 20 O O V V V Eigenvalues -- -0.33896 -0.33318 0.01617 0.03947 0.09139 1 1 C 1S 0.06856 -0.00739 0.02804 -0.03786 0.03609 2 1PX 0.41019 0.37483 0.17842 -0.53064 0.33041 3 1PY -0.03614 0.03631 -0.00694 -0.02209 0.00830 4 1PZ 0.13588 0.16971 0.07295 -0.20743 0.13399 5 2 H 1S 0.02758 -0.01593 0.03213 0.03332 0.00288 6 3 H 1S 0.05622 -0.03994 0.02736 0.02542 0.00150 7 4 C 1S 0.03514 0.06569 0.02205 0.04849 -0.04181 8 1PX 0.51347 0.13040 0.07528 0.53610 -0.33217 9 1PY 0.11807 0.08191 0.03122 0.11470 -0.07473 10 1PZ 0.21584 0.02775 0.03544 0.21576 -0.13946 11 5 H 1S -0.00709 0.06879 0.03336 -0.02315 -0.00321 12 6 H 1S 0.00141 0.03518 0.04085 -0.03167 -0.00481 13 7 C 1S 0.00502 0.00301 -0.00634 0.01467 0.05001 14 1PX 0.12707 0.37047 -0.30252 0.27342 0.33537 15 1PY 0.00369 0.08130 -0.08638 0.03359 0.04420 16 1PZ 0.08184 0.35064 -0.25726 0.21428 0.29909 17 8 H 1S 0.00549 -0.04162 -0.02286 -0.00925 -0.00377 18 9 C 1S -0.02541 -0.06284 -0.05209 -0.01707 0.03502 19 1PX -0.12687 0.42957 0.45337 -0.04462 -0.33739 20 1PY -0.02365 0.20131 0.17311 -0.00491 -0.12457 21 1PZ -0.13596 0.24848 0.30312 -0.03743 -0.19922 22 10 H 1S 0.00136 0.03499 0.00660 -0.00128 0.01767 23 11 H 1S -0.07067 -0.05473 0.01834 -0.05500 -0.01262 24 12 C 1S 0.00444 0.00204 -0.00496 -0.01507 -0.04883 25 1PX 0.38510 -0.10849 -0.27869 -0.31749 -0.33253 26 1PY 0.03174 0.01190 0.00957 -0.03711 -0.04516 27 1PZ 0.33871 -0.12589 -0.22845 -0.25105 -0.29371 28 13 H 1S -0.03325 0.02816 -0.02377 0.00515 0.00544 29 14 C 1S -0.06089 0.01058 -0.04954 0.01003 -0.03003 30 1PX 0.33327 -0.36689 0.47740 0.12422 0.34205 31 1PY -0.07846 0.03804 -0.05185 -0.00120 -0.03223 32 1PZ 0.14216 -0.25203 0.29861 0.08975 0.19110 33 15 H 1S -0.08209 -0.02606 0.00850 0.05326 0.01280 34 16 H 1S 0.03396 -0.01661 0.00497 -0.00212 -0.01709 21 22 23 24 25 V V V V V Eigenvalues -- 0.17555 0.19500 0.20986 0.21578 0.21707 1 1 C 1S 0.00515 0.00898 -0.02352 0.10570 0.02134 2 1PX -0.00164 0.00473 0.15683 -0.01479 0.01132 3 1PY 0.00536 -0.00654 0.03979 0.59668 0.00594 4 1PZ 0.00136 -0.00254 -0.39336 0.01015 -0.05288 5 2 H 1S 0.00238 0.00006 0.40628 0.23302 0.04484 6 3 H 1S -0.00021 -0.01423 -0.36313 0.22214 -0.06507 7 4 C 1S -0.00437 0.00820 -0.02520 -0.09621 0.01465 8 1PX -0.00034 0.00422 0.16940 -0.13135 0.00246 9 1PY 0.00598 0.00615 -0.00140 0.58938 0.03819 10 1PZ -0.00036 -0.00353 -0.40385 -0.00893 -0.05648 11 5 H 1S 0.00045 -0.01317 -0.36977 -0.22945 -0.08338 12 6 H 1S -0.00434 0.00118 0.41713 -0.24403 0.02931 13 7 C 1S -0.21458 0.01922 0.03750 -0.02564 -0.26197 14 1PX -0.09646 -0.27074 -0.01677 -0.03494 0.13431 15 1PY 0.57554 -0.01141 0.02319 -0.01037 -0.12584 16 1PZ 0.02724 0.29744 0.01504 0.02623 -0.11955 17 8 H 1S -0.07922 0.35539 -0.01936 0.06268 0.11444 18 9 C 1S -0.01170 -0.09953 -0.03094 0.05177 0.14233 19 1PX -0.10907 -0.20214 -0.02218 -0.02259 0.18340 20 1PY 0.17415 -0.00120 0.05157 0.00650 -0.41848 21 1PZ -0.00242 0.30801 -0.00776 0.04974 -0.00329 22 10 H 1S -0.24162 0.07198 -0.03188 -0.04204 0.32206 23 11 H 1S 0.08557 -0.25793 0.03838 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.04533 17 8 H 1S 0.00000 0.86280 18 9 C 1S 0.00000 0.00000 1.12340 19 1PX 0.00000 0.00000 0.00000 0.99464 20 1PY 0.00000 0.00000 0.00000 0.00000 1.09666 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.06678 22 10 H 1S 0.00000 0.86165 23 11 H 1S 0.00000 0.00000 0.84688 24 12 C 1S 0.00000 0.00000 0.00000 1.10236 25 1PX 0.00000 0.00000 0.00000 0.00000 1.00969 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 0.98164 27 1PZ 0.00000 1.04203 28 13 H 1S 0.00000 0.00000 0.86332 29 14 C 1S 0.00000 0.00000 0.00000 1.12321 30 1PX 0.00000 0.00000 0.00000 0.00000 1.00581 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.09080 32 1PZ 0.00000 1.06922 33 15 H 1S 0.00000 0.00000 0.84666 34 16 H 1S 0.00000 0.00000 0.00000 0.86105 Gross orbital populations: 1 1 1 C 1S 1.11792 2 1PX 1.02556 3 1PY 1.02893 4 1PZ 1.11830 5 2 H 1S 0.86159 6 3 H 1S 0.85423 7 4 C 1S 1.11769 8 1PX 1.02383 9 1PY 1.02709 10 1PZ 1.11694 11 5 H 1S 0.85462 12 6 H 1S 0.86146 13 7 C 1S 1.10266 14 1PX 1.00044 15 1PY 0.99483 16 1PZ 1.04533 17 8 H 1S 0.86280 18 9 C 1S 1.12340 19 1PX 0.99464 20 1PY 1.09666 21 1PZ 1.06678 22 10 H 1S 0.86165 23 11 H 1S 0.84688 24 12 C 1S 1.10236 25 1PX 1.00969 26 1PY 0.98164 27 1PZ 1.04203 28 13 H 1S 0.86332 29 14 C 1S 1.12321 30 1PX 1.00581 31 1PY 1.09080 32 1PZ 1.06922 33 15 H 1S 0.84666 34 16 H 1S 0.86105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.290710 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861586 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.854229 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.285543 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854620 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861462 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.143266 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862799 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.281482 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861651 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846878 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.135721 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.863316 0.000000 0.000000 0.000000 14 C 0.000000 4.289034 0.000000 0.000000 15 H 0.000000 0.000000 0.846657 0.000000 16 H 0.000000 0.000000 0.000000 0.861047 Mulliken charges: 1 1 C -0.290710 2 H 0.138414 3 H 0.145771 4 C -0.285543 5 H 0.145380 6 H 0.138538 7 C -0.143266 8 H 0.137201 9 C -0.281482 10 H 0.138349 11 H 0.153122 12 C -0.135721 13 H 0.136684 14 C -0.289034 15 H 0.153343 16 H 0.138953 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006524 4 C -0.001624 7 C -0.006065 9 C 0.009988 12 C 0.000963 14 C 0.003262 APT charges: 1 1 C -0.290710 2 H 0.138414 3 H 0.145771 4 C -0.285543 5 H 0.145380 6 H 0.138538 7 C -0.143266 8 H 0.137201 9 C -0.281482 10 H 0.138349 11 H 0.153122 12 C -0.135721 13 H 0.136684 14 C -0.289034 15 H 0.153343 16 H 0.138953 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006524 4 C -0.001624 7 C -0.006065 9 C 0.009988 12 C 0.000963 14 C 0.003262 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2823 Y= -0.0022 Z= 0.1249 Tot= 0.3087 N-N= 1.434679297201D+02 E-N=-2.449089654058D+02 KE=-2.102105730224D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058121 -1.072607 2 O -0.958870 -0.975261 3 O -0.934018 -0.943548 4 O -0.805278 -0.816320 5 O -0.752489 -0.778728 6 O -0.661175 -0.681873 7 O -0.620702 -0.611861 8 O -0.588641 -0.585999 9 O -0.537655 -0.502661 10 O -0.515721 -0.491416 11 O -0.508262 -0.504616 12 O -0.460679 -0.479215 13 O -0.454134 -0.446252 14 O -0.439168 -0.446901 15 O -0.429106 -0.460007 16 O -0.338955 -0.357723 17 O -0.333178 -0.355543 18 V 0.016167 -0.263082 19 V 0.039470 -0.251671 20 V 0.091391 -0.220081 21 V 0.175551 -0.176578 22 V 0.195002 -0.202547 23 V 0.209856 -0.237608 24 V 0.215775 -0.163341 25 V 0.217066 -0.195673 26 V 0.219917 -0.164614 27 V 0.221343 -0.240261 28 V 0.228938 -0.244650 29 V 0.235875 -0.196449 30 V 0.237456 -0.233886 31 V 0.238558 -0.202742 32 V 0.246477 -0.209818 33 V 0.246645 -0.217205 34 V 0.248967 -0.209275 Total kinetic energy from orbitals=-2.102105730224D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 37.905 -2.040 56.122 -12.917 -1.759 26.199 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 0.018436946 -0.004758931 -0.006871423 2 1 -0.000007084 0.000008518 -0.000009119 3 1 0.000000379 -0.000004938 0.000001436 4 6 0.019032769 0.010106096 -0.008074653 5 1 -0.000009426 -0.000003316 0.000000919 6 1 -0.000003231 0.000005001 0.000002503 7 6 0.000006116 -0.000009114 0.000004058 8 1 0.000002668 0.000006149 0.000000893 9 6 -0.019012148 -0.010085654 0.008050166 10 1 -0.000001373 0.000004570 0.000007593 11 1 -0.000030828 -0.000015184 0.000018092 12 6 0.000015965 0.000003514 -0.000008153 13 1 -0.000005894 -0.000000550 0.000006046 14 6 -0.018447663 0.004754741 0.006904920 15 1 0.000030409 -0.000013001 -0.000027759 16 1 -0.000007607 0.000002097 -0.000005521 ------------------------------------------------------------------- Cartesian Forces: Max 0.019032769 RMS 0.006254928 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016715045 RMS 0.002680124 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 --- -0.00988 0.00167 0.00594 0.00817 0.01042 Eigenvalues --- 0.01139 0.01330 0.01489 0.01540 0.01869 Eigenvalues --- 0.02105 0.02298 0.02538 0.02600 0.02986 Eigenvalues --- 0.03345 0.03911 0.04326 0.04612 0.05379 Eigenvalues --- 0.05824 0.05982 0.06588 0.08080 0.09106 Eigenvalues --- 0.10758 0.10985 0.12105 0.21844 0.22754 Eigenvalues --- 0.25004 0.26111 0.26429 0.27094 0.27246 Eigenvalues --- 0.27363 0.27686 0.27943 0.40319 0.61148 Eigenvalues --- 0.62621 0.70508 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D35 D6 1 0.50168 0.48674 0.24287 -0.22959 0.19423 D1 D46 D32 A26 D40 1 -0.18786 0.18411 -0.17281 0.15601 0.15076 RFO step: Lambda0=1.697683294D-02 Lambda=-4.78131141D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.02764265 RMS(Int)= 0.00151637 Iteration 2 RMS(Cart)= 0.00120149 RMS(Int)= 0.00085870 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00085870 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04436 0.00000 0.00000 0.00046 0.00046 2.04482 R2 2.04546 0.00000 0.00000 0.00084 0.00084 2.04630 R3 2.55732 -0.00110 0.00000 0.02383 0.02362 2.58094 R4 4.25192 0.01672 0.00000 -0.15902 -0.15895 4.09297 R5 4.39863 0.00338 0.00000 -0.01594 -0.01606 4.38257 R6 2.04721 0.00000 0.00000 0.00142 0.00142 2.04863 R7 2.04634 -0.00120 0.00000 0.00033 0.00042 2.04676 R8 4.15740 0.01653 0.00000 -0.14992 -0.15011 4.00729 R9 4.36850 0.00428 0.00000 -0.01353 -0.01363 4.35486 R10 4.14508 0.00216 0.00000 0.06748 0.06727 4.21235 R11 2.06015 -0.00001 0.00000 -0.00116 -0.00116 2.05898 R12 2.56056 0.00065 0.00000 0.02051 0.02055 2.58111 R13 2.72807 0.00109 0.00000 -0.02765 -0.02744 2.70063 R14 2.04503 -0.00001 0.00000 0.00175 0.00175 2.04678 R15 2.05064 0.00001 0.00000 0.00016 0.00062 2.05127 R16 2.06069 0.00000 0.00000 -0.00105 -0.00105 2.05964 R17 2.55776 0.00048 0.00000 0.01952 0.01970 2.57746 R18 2.04899 -0.00065 0.00000 -0.00011 0.00023 2.04922 R19 2.04368 0.00000 0.00000 0.00118 0.00118 2.04486 A1 1.99228 0.00000 0.00000 0.00124 -0.00231 1.98997 A2 2.13612 0.00078 0.00000 -0.01059 -0.01202 2.12411 A3 1.48983 0.00016 0.00000 0.04613 0.04676 1.53660 A4 1.20706 0.00037 0.00000 0.04223 0.04191 1.24898 A5 2.13220 -0.00072 0.00000 -0.01563 -0.01780 2.11439 A6 1.47940 0.00104 0.00000 0.06722 0.06820 1.54761 A7 1.94283 -0.00013 0.00000 0.07356 0.07334 2.01617 A8 1.91715 -0.00137 0.00000 -0.00056 -0.00099 1.91616 A9 1.73365 -0.00008 0.00000 -0.00534 -0.00417 1.72948 A10 2.12845 -0.00069 0.00000 -0.01717 -0.01953 2.10892 A11 2.13271 0.00093 0.00000 -0.01115 -0.01232 2.12039 A12 1.91651 -0.00071 0.00000 0.00493 0.00470 1.92121 A13 1.71908 0.00052 0.00000 0.00348 0.00424 1.72332 A14 1.99130 -0.00004 0.00000 -0.00132 -0.00516 1.98613 A15 1.50408 0.00080 0.00000 0.06395 0.06492 1.56900 A16 1.97584 -0.00023 0.00000 0.06845 0.06841 2.04424 A17 1.49959 -0.00080 0.00000 0.04556 0.04588 1.54547 A18 2.11164 -0.00007 0.00000 -0.00649 -0.00629 2.10535 A19 2.03780 -0.00001 0.00000 0.01529 0.01546 2.05326 A20 2.12154 0.00016 0.00000 -0.01323 -0.01400 2.10754 A21 1.72313 0.00334 0.00000 0.03752 0.03784 1.76098 A22 1.78243 -0.00001 0.00000 -0.01024 -0.01045 1.77198 A23 2.12816 -0.00026 0.00000 -0.01348 -0.01394 2.11422 A24 2.14708 0.00104 0.00000 -0.00816 -0.01112 2.13596 A25 1.97694 -0.00035 0.00000 -0.00201 -0.00328 1.97366 A26 1.50452 0.00575 0.00000 -0.05719 -0.05668 1.44784 A27 2.03690 0.00012 0.00000 0.01525 0.01538 2.05228 A28 2.12330 -0.00004 0.00000 -0.01308 -0.01369 2.10960 A29 2.11154 0.00000 0.00000 -0.00636 -0.00626 2.10528 A30 1.70484 0.00359 0.00000 0.03810 0.03849 1.74333 A31 1.80167 -0.00054 0.00000 -0.02586 -0.02608 1.77559 A32 2.15116 0.00070 0.00000 -0.00728 -0.00917 2.14199 A33 2.13134 -0.00005 0.00000 -0.01037 -0.01050 2.12084 A34 1.97647 -0.00013 0.00000 -0.00049 -0.00200 1.97446 D1 -2.88425 -0.00028 0.00000 0.13181 0.13123 -2.75302 D2 -0.02210 0.00058 0.00000 -0.00050 -0.00043 -0.02253 D3 1.68655 -0.00050 0.00000 0.05549 0.05519 1.74173 D4 1.23045 -0.00001 0.00000 0.04853 0.04866 1.27911 D5 0.01728 0.00003 0.00000 0.00112 0.00103 0.01831 D6 2.87942 0.00089 0.00000 -0.13119 -0.13063 2.74880 D7 -1.69512 -0.00018 0.00000 -0.07521 -0.07501 -1.77013 D8 -2.15121 0.00030 0.00000 -0.08217 -0.08153 -2.23275 D9 1.70066 0.00011 0.00000 0.07855 0.07821 1.77888 D10 -1.72038 0.00097 0.00000 -0.05375 -0.05345 -1.77382 D11 -0.01173 -0.00011 0.00000 0.00223 0.00217 -0.00956 D12 -0.46783 0.00038 0.00000 -0.00473 -0.00435 -0.47218 D13 2.15675 -0.00063 0.00000 0.08460 0.08397 2.24072 D14 -1.26429 0.00022 0.00000 -0.04770 -0.04770 -1.31198 D15 0.44436 -0.00085 0.00000 0.00828 0.00792 0.45228 D16 -0.01174 -0.00036 0.00000 0.00132 0.00140 -0.01034 D17 -3.04082 0.00095 0.00000 -0.00129 -0.00067 -3.04149 D18 1.04942 -0.00020 0.00000 0.00386 0.00504 1.05447 D19 1.23855 0.00111 0.00000 0.01270 0.01193 1.25047 D20 -0.95440 -0.00004 0.00000 0.01785 0.01764 -0.93675 D21 -0.89709 0.00166 0.00000 0.00468 0.00457 -0.89252 D22 -3.09003 0.00051 0.00000 0.00982 0.01029 -3.07974 D23 0.92030 -0.00146 0.00000 -0.00989 -0.00973 0.91057 D24 3.11024 -0.00051 0.00000 -0.01392 -0.01425 3.09600 D25 -1.22054 -0.00093 0.00000 -0.01682 -0.01612 -1.23666 D26 0.96941 0.00003 0.00000 -0.02086 -0.02064 0.94877 D27 3.06398 -0.00088 0.00000 -0.00370 -0.00378 3.06020 D28 -1.02926 0.00008 0.00000 -0.00773 -0.00830 -1.03755 D29 -0.93102 -0.00155 0.00000 0.04046 0.04182 -0.88920 D30 1.90000 0.00204 0.00000 0.00195 0.00178 1.90178 D31 -0.02422 -0.00026 0.00000 -0.00706 -0.00669 -0.03091 D32 -2.88289 -0.00213 0.00000 0.09896 0.09892 -2.78397 D33 -1.06895 0.00148 0.00000 0.03154 0.03101 -1.03794 D34 -2.99317 -0.00081 0.00000 0.02253 0.02254 -2.97062 D35 0.43135 -0.00268 0.00000 0.12855 0.12815 0.55950 D36 -0.00020 0.00008 0.00000 -0.00457 -0.00448 -0.00469 D37 -2.98126 -0.00044 0.00000 0.02508 0.02517 -2.95609 D38 2.97570 0.00060 0.00000 -0.03489 -0.03482 2.94089 D39 -0.00536 0.00008 0.00000 -0.00523 -0.00516 -0.01052 D40 -2.06743 0.00057 0.00000 -0.08161 -0.08120 -2.14863 D41 1.33500 -0.00114 0.00000 0.01775 0.01818 1.35317 D42 1.04592 -0.00138 0.00000 -0.02009 -0.01949 1.02643 D43 -0.41020 0.00317 0.00000 -0.12107 -0.12066 -0.53086 D44 2.98206 0.00052 0.00000 -0.02861 -0.02833 2.95373 D45 -1.92833 -0.00194 0.00000 0.00891 0.00913 -1.91920 D46 2.89873 0.00262 0.00000 -0.09208 -0.09203 2.80670 D47 0.00780 -0.00003 0.00000 0.00038 0.00029 0.00810 Item Value Threshold Converged? Maximum Force 0.016715 0.000450 NO RMS Force 0.002680 0.000300 NO Maximum Displacement 0.103284 0.001800 NO RMS Displacement 0.027812 0.001200 NO Predicted change in Energy= 6.364399D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.379790 0.853433 -0.235187 2 1 0 1.789563 1.476733 0.548693 3 1 0 1.150763 1.387795 -1.148741 4 6 0 1.540453 -0.502855 -0.231476 5 1 0 1.458631 -1.074570 -1.148913 6 1 0 2.102723 -1.003820 0.546976 7 6 0 -1.165296 -0.867824 -0.287552 8 1 0 -1.667847 -1.448784 -1.060265 9 6 0 -0.212497 -1.441532 0.505303 10 1 0 0.043963 -2.488949 0.403984 11 1 0 0.072155 -1.024722 1.466302 12 6 0 -1.353228 0.548855 -0.295500 13 1 0 -1.985492 0.969760 -1.077162 14 6 0 -0.594842 1.359895 0.496567 15 1 0 -0.198368 1.040144 1.453904 16 1 0 -0.604202 2.435457 0.378229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082074 0.000000 3 H 1.082856 1.815836 0.000000 4 C 1.365776 2.142308 2.137238 0.000000 5 H 2.135020 3.082293 2.481536 1.084087 0.000000 6 H 2.140982 2.500243 3.082451 1.083098 1.815462 7 C 3.072936 3.863605 3.345683 2.730828 2.769418 8 H 3.907564 4.806358 3.999821 3.445992 3.150041 9 C 2.889735 3.539264 3.549567 2.120564 2.379866 10 H 3.655749 4.335285 4.320313 2.566684 2.532439 11 H 2.851744 3.169980 3.717806 2.304494 2.960431 12 C 2.750599 3.383896 2.775214 3.079542 3.357138 13 H 3.470962 4.141433 3.164802 3.913575 4.005798 14 C 2.165904 2.387834 2.398948 2.925639 3.584826 15 H 2.319154 2.227529 2.952081 2.871384 3.740631 16 H 2.610614 2.584245 2.551301 3.688490 4.348302 6 7 8 9 10 6 H 0.000000 7 C 3.375631 0.000000 8 H 4.122914 1.089567 0.000000 9 C 2.356602 1.365864 2.137546 0.000000 10 H 2.542548 2.137423 2.481182 1.083107 0.000000 11 H 2.229081 2.152186 3.096930 1.085484 1.809219 12 C 3.881258 1.429112 2.162038 2.429854 3.416090 13 H 4.821447 2.161694 2.439373 3.385563 4.274945 14 C 3.586997 2.429608 3.385815 2.827412 3.902595 15 H 3.208633 2.758253 3.830819 2.656832 3.689926 16 H 4.380017 3.416102 4.276439 3.898797 4.966946 11 12 13 14 15 11 H 0.000000 12 C 2.758950 0.000000 13 H 3.831590 1.089915 0.000000 14 C 2.659261 1.363930 2.136056 0.000000 15 H 2.082548 2.153016 3.099203 1.084402 0.000000 16 H 3.689743 2.138742 2.484832 1.082092 1.807949 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 -1.411007 -0.806942 -0.252317 2 1 0 -1.850120 -1.416068 0.526804 3 1 0 -1.190105 -1.348731 -1.163494 4 6 0 -1.525916 0.553989 -0.249889 5 1 0 -1.414820 1.122608 -1.166173 6 1 0 -2.079494 1.073628 0.522528 7 6 0 1.191045 0.827588 -0.276169 8 1 0 1.721330 1.391273 -1.043120 9 6 0 0.249476 1.433085 0.506395 10 1 0 0.029577 2.488547 0.402641 11 1 0 -0.059581 1.026119 1.464068 12 6 0 1.331219 -0.594618 -0.282555 13 1 0 1.957479 -1.036600 -1.057387 14 6 0 0.537296 -1.379633 0.500863 15 1 0 0.141342 -1.046689 1.453909 16 1 0 0.511713 -2.454901 0.382255 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4045944 3.8208115 2.4299916 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9429456776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 -0.000032 0.005651 0.016629 Ang= -2.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112421699879 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010027146 0.001731871 -0.004244546 2 1 -0.000596052 0.000134627 0.000557085 3 1 -0.001236406 0.000339216 0.000200778 4 6 0.011658772 0.001340453 -0.005203346 5 1 -0.001196749 -0.000645809 0.000192318 6 1 -0.000382054 -0.000210767 0.000669474 7 6 -0.001588398 0.004997791 -0.002882097 8 1 -0.000262629 0.000123898 0.000043792 9 6 -0.008012148 -0.008183670 0.006703820 10 1 0.000006717 -0.000138282 0.000115944 11 1 0.000128575 0.000439693 0.000253863 12 6 -0.000392343 -0.005059936 -0.002556409 13 1 -0.000290010 -0.000195790 0.000102925 14 6 -0.007587135 0.005590475 0.005572308 15 1 0.000073523 -0.000414789 0.000327080 16 1 -0.000350808 0.000151019 0.000147010 ------------------------------------------------------------------- Cartesian Forces: Max 0.011658772 RMS 0.003697705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007806289 RMS 0.001503624 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02658 0.00167 0.00597 0.00817 0.01048 Eigenvalues --- 0.01150 0.01342 0.01490 0.01539 0.01868 Eigenvalues --- 0.02104 0.02292 0.02595 0.02620 0.02981 Eigenvalues --- 0.03347 0.03909 0.04381 0.04686 0.05375 Eigenvalues --- 0.05818 0.06051 0.06568 0.08056 0.09133 Eigenvalues --- 0.10751 0.10977 0.12098 0.21819 0.22736 Eigenvalues --- 0.24991 0.26111 0.26427 0.27091 0.27243 Eigenvalues --- 0.27358 0.27685 0.27942 0.40137 0.61137 Eigenvalues --- 0.62609 0.70181 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D35 D46 1 0.52406 0.50051 0.23617 -0.21401 0.19274 D6 D32 D1 A26 D40 1 0.17943 -0.17325 -0.17268 0.16406 0.13178 RFO step: Lambda0=3.841629681D-03 Lambda=-8.33015436D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02355665 RMS(Int)= 0.00111063 Iteration 2 RMS(Cart)= 0.00083976 RMS(Int)= 0.00062231 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00062231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04482 0.00026 0.00000 0.00133 0.00133 2.04615 R2 2.04630 0.00026 0.00000 0.00062 0.00062 2.04692 R3 2.58094 0.00428 0.00000 0.03630 0.03627 2.61721 R4 4.09297 0.00777 0.00000 -0.16244 -0.16226 3.93071 R5 4.38257 0.00216 0.00000 0.01505 0.01446 4.39702 R6 2.04863 0.00027 0.00000 0.00052 0.00052 2.04915 R7 2.04676 -0.00005 0.00000 0.00136 0.00132 2.04808 R8 4.00729 0.00781 0.00000 -0.12993 -0.12986 3.87743 R9 4.35486 0.00246 0.00000 0.02981 0.02911 4.38397 R10 4.21235 0.00115 0.00000 0.10623 0.10644 4.31879 R11 2.05898 0.00002 0.00000 -0.00038 -0.00038 2.05860 R12 2.58111 0.00407 0.00000 0.03205 0.03211 2.61322 R13 2.70063 -0.00198 0.00000 -0.04384 -0.04380 2.65683 R14 2.04678 0.00012 0.00000 0.00046 0.00046 2.04724 R15 2.05127 0.00009 0.00000 0.00108 0.00198 2.05325 R16 2.05964 0.00002 0.00000 -0.00035 -0.00035 2.05929 R17 2.57746 0.00392 0.00000 0.03162 0.03159 2.60905 R18 2.04922 -0.00012 0.00000 0.00172 0.00267 2.05190 R19 2.04486 0.00014 0.00000 0.00049 0.00049 2.04535 A1 1.98997 -0.00011 0.00000 0.00006 -0.00200 1.98797 A2 2.12411 0.00049 0.00000 -0.01760 -0.01851 2.10559 A3 1.53660 -0.00010 0.00000 0.03893 0.03896 1.57556 A4 1.24898 0.00000 0.00000 0.03935 0.03967 1.28865 A5 2.11439 -0.00012 0.00000 -0.01238 -0.01375 2.10064 A6 1.54761 0.00006 0.00000 0.04583 0.04681 1.59442 A7 2.01617 -0.00041 0.00000 0.04978 0.04923 2.06540 A8 1.91616 -0.00068 0.00000 0.00338 0.00323 1.91939 A9 1.72948 -0.00012 0.00000 -0.00509 -0.00418 1.72530 A10 2.10892 -0.00008 0.00000 -0.01174 -0.01282 2.09610 A11 2.12039 0.00060 0.00000 -0.01823 -0.01904 2.10135 A12 1.92121 -0.00056 0.00000 0.00137 0.00135 1.92255 A13 1.72332 0.00005 0.00000 0.00045 0.00112 1.72444 A14 1.98613 -0.00010 0.00000 -0.00087 -0.00272 1.98341 A15 1.56900 -0.00001 0.00000 0.03808 0.03884 1.60784 A16 2.04424 -0.00046 0.00000 0.03744 0.03700 2.08124 A17 1.54547 -0.00052 0.00000 0.04270 0.04271 1.58818 A18 2.10535 -0.00007 0.00000 -0.01012 -0.01006 2.09529 A19 2.05326 -0.00041 0.00000 0.01735 0.01739 2.07066 A20 2.10754 0.00063 0.00000 -0.00761 -0.00771 2.09983 A21 1.76098 0.00071 0.00000 -0.00050 -0.00049 1.76048 A22 1.77198 0.00015 0.00000 0.00348 0.00337 1.77536 A23 2.11422 0.00020 0.00000 -0.01279 -0.01326 2.10095 A24 2.13596 0.00047 0.00000 -0.01477 -0.01615 2.11981 A25 1.97366 -0.00018 0.00000 -0.00011 -0.00174 1.97192 A26 1.44784 0.00255 0.00000 -0.06805 -0.06780 1.38004 A27 2.05228 -0.00038 0.00000 0.01727 0.01737 2.06965 A28 2.10960 0.00060 0.00000 -0.00800 -0.00819 2.10141 A29 2.10528 -0.00008 0.00000 -0.01004 -0.00996 2.09532 A30 1.74333 0.00083 0.00000 0.00573 0.00570 1.74903 A31 1.77559 0.00016 0.00000 -0.00182 -0.00185 1.77374 A32 2.14199 0.00018 0.00000 -0.01513 -0.01681 2.12517 A33 2.12084 0.00020 0.00000 -0.01391 -0.01447 2.10637 A34 1.97446 0.00003 0.00000 0.00217 0.00019 1.97466 D1 -2.75302 -0.00085 0.00000 0.09283 0.09244 -2.66057 D2 -0.02253 0.00034 0.00000 0.00320 0.00321 -0.01933 D3 1.74173 -0.00041 0.00000 0.04948 0.04879 1.79052 D4 1.27911 -0.00023 0.00000 0.04992 0.05028 1.32940 D5 0.01831 -0.00004 0.00000 -0.00477 -0.00474 0.01357 D6 2.74880 0.00116 0.00000 -0.09441 -0.09398 2.65482 D7 -1.77013 0.00041 0.00000 -0.04812 -0.04839 -1.81852 D8 -2.23275 0.00059 0.00000 -0.04768 -0.04690 -2.27964 D9 1.77888 -0.00049 0.00000 0.04951 0.04991 1.82879 D10 -1.77382 0.00070 0.00000 -0.04013 -0.03933 -1.81315 D11 -0.00956 -0.00005 0.00000 0.00615 0.00626 -0.00330 D12 -0.47218 0.00013 0.00000 0.00660 0.00775 -0.46443 D13 2.24072 -0.00078 0.00000 0.04941 0.04856 2.28928 D14 -1.31198 0.00041 0.00000 -0.04023 -0.04068 -1.35266 D15 0.45228 -0.00034 0.00000 0.00605 0.00491 0.45719 D16 -0.01034 -0.00015 0.00000 0.00649 0.00640 -0.00394 D17 -3.04149 0.00055 0.00000 -0.00974 -0.00954 -3.05103 D18 1.05447 -0.00004 0.00000 0.00382 0.00465 1.05912 D19 1.25047 0.00066 0.00000 -0.00602 -0.00654 1.24393 D20 -0.93675 0.00007 0.00000 0.00754 0.00765 -0.92910 D21 -0.89252 0.00091 0.00000 -0.01224 -0.01250 -0.90502 D22 -3.07974 0.00032 0.00000 0.00132 0.00169 -3.07805 D23 0.91057 -0.00084 0.00000 0.00051 0.00071 0.91127 D24 3.09600 -0.00029 0.00000 -0.01229 -0.01264 3.08335 D25 -1.23666 -0.00061 0.00000 -0.00357 -0.00302 -1.23968 D26 0.94877 -0.00006 0.00000 -0.01636 -0.01637 0.93240 D27 3.06020 -0.00052 0.00000 -0.00105 -0.00118 3.05903 D28 -1.03755 0.00003 0.00000 -0.01385 -0.01453 -1.05208 D29 -0.88920 -0.00072 0.00000 0.04431 0.04427 -0.84493 D30 1.90178 0.00095 0.00000 0.00275 0.00265 1.90442 D31 -0.03091 0.00017 0.00000 0.00433 0.00452 -0.02639 D32 -2.78397 -0.00135 0.00000 0.09142 0.09138 -2.69259 D33 -1.03794 0.00017 0.00000 0.00297 0.00280 -1.03514 D34 -2.97062 -0.00061 0.00000 0.00456 0.00467 -2.96595 D35 0.55950 -0.00213 0.00000 0.09165 0.09154 0.65104 D36 -0.00469 0.00008 0.00000 0.00193 0.00195 -0.00273 D37 -2.95609 -0.00074 0.00000 0.00753 0.00757 -2.94852 D38 2.94089 0.00087 0.00000 -0.00129 -0.00124 2.93965 D39 -0.01052 0.00005 0.00000 0.00432 0.00437 -0.00615 D40 -2.14863 0.00109 0.00000 -0.04090 -0.04083 -2.18946 D41 1.35317 -0.00038 0.00000 0.04213 0.04224 1.39542 D42 1.02643 -0.00015 0.00000 0.00159 0.00181 1.02824 D43 -0.53086 0.00223 0.00000 -0.09933 -0.09913 -0.62999 D44 2.95373 0.00072 0.00000 -0.00232 -0.00241 2.95133 D45 -1.91920 -0.00097 0.00000 0.00440 0.00453 -1.91467 D46 2.80670 0.00142 0.00000 -0.09653 -0.09641 2.71029 D47 0.00810 -0.00009 0.00000 0.00049 0.00032 0.00842 Item Value Threshold Converged? Maximum Force 0.007806 0.000450 NO RMS Force 0.001504 0.000300 NO Maximum Displacement 0.089554 0.001800 NO RMS Displacement 0.023537 0.001200 NO Predicted change in Energy= 1.735167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332401 0.860544 -0.230437 2 1 0 1.790457 1.476640 0.533115 3 1 0 1.139656 1.383565 -1.159189 4 6 0 1.500686 -0.514141 -0.223160 5 1 0 1.452594 -1.072793 -1.151298 6 1 0 2.108907 -0.988164 0.538405 7 6 0 -1.158351 -0.855764 -0.295172 8 1 0 -1.658271 -1.451159 -1.058260 9 6 0 -0.185969 -1.429012 0.503671 10 1 0 0.066712 -2.476617 0.392650 11 1 0 0.034011 -1.042286 1.494934 12 6 0 -1.340082 0.538357 -0.301875 13 1 0 -1.973306 0.977871 -1.072178 14 6 0 -0.555306 1.349099 0.493747 15 1 0 -0.231924 1.038871 1.482777 16 1 0 -0.565946 2.424003 0.367433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082775 0.000000 3 H 1.083182 1.815516 0.000000 4 C 1.384966 2.149216 2.146575 0.000000 5 H 2.144813 3.074249 2.476224 1.084364 0.000000 6 H 2.147510 2.485296 3.073495 1.083795 1.814664 7 C 3.025516 3.849888 3.322944 2.681860 2.756282 8 H 3.869545 4.795645 3.984250 3.399177 3.135171 9 C 2.843664 3.514248 3.526042 2.051848 2.355994 10 H 3.623099 4.315005 4.296559 2.507353 2.505029 11 H 2.878104 3.217948 3.761858 2.319897 3.002642 12 C 2.692781 3.373108 2.756531 3.030497 3.334121 13 H 3.413208 4.122093 3.140492 3.874990 3.993528 14 C 2.080040 2.349558 2.367758 2.865785 3.550126 15 H 2.326804 2.276736 2.996670 2.885136 3.772940 16 H 2.530924 2.545110 2.514391 3.640393 4.313772 6 7 8 9 10 6 H 0.000000 7 C 3.374516 0.000000 8 H 4.117686 1.089366 0.000000 9 C 2.337095 1.382856 2.146577 0.000000 10 H 2.531264 2.145005 2.476342 1.083352 0.000000 11 H 2.285405 2.158934 3.090274 1.086531 1.809256 12 C 3.864177 1.405932 2.152101 2.418971 3.398751 13 H 4.808714 2.151768 2.449414 3.386880 4.270934 14 C 3.544408 2.418156 3.386252 2.802572 3.877271 15 H 3.237314 2.758443 3.832960 2.655410 3.692725 16 H 4.339004 3.398067 4.271143 3.874102 4.941353 11 12 13 14 15 11 H 0.000000 12 C 2.759545 0.000000 13 H 3.834112 1.089729 0.000000 14 C 2.658645 1.380649 2.144913 0.000000 15 H 2.098114 2.159517 3.092560 1.085817 0.000000 16 H 3.694099 2.145442 2.478798 1.082353 1.809463 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 -1.373649 -0.796307 -0.256535 2 1 0 -1.875114 -1.388778 0.498390 3 1 0 -1.188756 -1.329090 -1.181327 4 6 0 -1.475795 0.584883 -0.252834 5 1 0 -1.383399 1.139472 -1.180055 6 1 0 -2.074808 1.088482 0.496955 7 6 0 1.197471 0.798297 -0.274629 8 1 0 1.739741 1.368081 -1.028293 9 6 0 0.238847 1.418544 0.505514 10 1 0 0.038936 2.476945 0.389436 11 1 0 -0.018138 1.044014 1.492548 12 6 0 1.312100 -0.602951 -0.277498 13 1 0 1.937905 -1.073293 -1.035559 14 6 0 0.474392 -1.374111 0.503367 15 1 0 0.147674 -1.047528 1.486015 16 1 0 0.435755 -2.448435 0.377582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4382810 3.9486809 2.4950764 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4988330198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000491 0.004235 0.007184 Ang= 0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.111621179744 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013679099 0.016112629 0.004786787 2 1 0.001700370 0.000155322 -0.000140244 3 1 0.000908760 0.000144719 -0.000925648 4 6 -0.008840154 -0.018792835 0.004604762 5 1 0.000819559 0.000114264 -0.000838778 6 1 0.001477819 0.000246505 -0.000031825 7 6 -0.008621529 0.011870673 -0.007257507 8 1 -0.000816144 -0.000173392 0.000586745 9 6 0.018495270 0.000340316 0.001625962 10 1 -0.000444647 -0.000462458 0.000419343 11 1 -0.001202511 -0.000258180 0.000864280 12 6 -0.005687648 -0.013967430 -0.007337946 13 1 -0.000885241 -0.000052911 0.000621053 14 6 0.019076800 0.004253223 0.001574442 15 1 -0.001522850 0.000013788 0.000969049 16 1 -0.000778753 0.000455769 0.000479523 ------------------------------------------------------------------- Cartesian Forces: Max 0.019076800 RMS 0.006798180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013915805 RMS 0.002714601 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.08031 0.00168 0.00673 0.00831 0.01048 Eigenvalues --- 0.01234 0.01390 0.01493 0.01564 0.01874 Eigenvalues --- 0.02101 0.02296 0.02588 0.02785 0.02998 Eigenvalues --- 0.03325 0.03910 0.04410 0.04808 0.05367 Eigenvalues --- 0.05800 0.06193 0.06518 0.08006 0.09150 Eigenvalues --- 0.10742 0.10975 0.12086 0.21733 0.22667 Eigenvalues --- 0.24955 0.26110 0.26421 0.27081 0.27236 Eigenvalues --- 0.27345 0.27683 0.27940 0.39534 0.61122 Eigenvalues --- 0.62567 0.68850 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D46 D35 1 0.55490 0.50437 0.22319 0.20273 -0.18629 A26 D32 D6 D1 R13 1 0.17359 -0.16825 0.14917 -0.14225 0.13695 RFO step: Lambda0=3.914943561D-03 Lambda=-1.12309946D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01558691 RMS(Int)= 0.00033960 Iteration 2 RMS(Cart)= 0.00027403 RMS(Int)= 0.00019169 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00019169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04615 0.00071 0.00000 -0.00034 -0.00034 2.04581 R2 2.04692 0.00070 0.00000 -0.00023 -0.00023 2.04668 R3 2.61721 0.01392 0.00000 -0.00727 -0.00730 2.60990 R4 3.93071 -0.00918 0.00000 0.09226 0.09231 4.02302 R5 4.39702 -0.00122 0.00000 0.01911 0.01897 4.41600 R6 2.04915 0.00062 0.00000 -0.00113 -0.00113 2.04802 R7 2.04808 0.00114 0.00000 -0.00072 -0.00076 2.04731 R8 3.87743 -0.00804 0.00000 0.10979 0.10985 3.98728 R9 4.38397 -0.00206 0.00000 0.02330 0.02320 4.40717 R10 4.31879 -0.00017 0.00000 -0.00975 -0.00981 4.30898 R11 2.05860 0.00006 0.00000 0.00072 0.00072 2.05933 R12 2.61322 0.01190 0.00000 -0.00589 -0.00587 2.60735 R13 2.65683 -0.00675 0.00000 0.00953 0.00956 2.66639 R14 2.04724 0.00030 0.00000 -0.00204 -0.00204 2.04519 R15 2.05325 0.00063 0.00000 -0.00138 -0.00114 2.05210 R16 2.05929 0.00005 0.00000 0.00046 0.00046 2.05975 R17 2.60905 0.01246 0.00000 -0.00416 -0.00415 2.60490 R18 2.05190 0.00082 0.00000 -0.00100 -0.00085 2.05105 R19 2.04535 0.00040 0.00000 -0.00120 -0.00120 2.04415 A1 1.98797 0.00015 0.00000 0.00575 0.00525 1.99322 A2 2.10559 -0.00045 0.00000 0.00590 0.00569 2.11128 A3 1.57556 0.00060 0.00000 -0.01337 -0.01331 1.56225 A4 1.28865 0.00059 0.00000 -0.00915 -0.00918 1.27947 A5 2.10064 -0.00004 0.00000 0.00775 0.00735 2.10799 A6 1.59442 0.00017 0.00000 -0.02902 -0.02883 1.56559 A7 2.06540 0.00066 0.00000 -0.03052 -0.03064 2.03476 A8 1.91939 0.00002 0.00000 -0.00192 -0.00197 1.91742 A9 1.72530 -0.00052 0.00000 -0.00205 -0.00181 1.72350 A10 2.09610 0.00001 0.00000 0.00989 0.00931 2.10541 A11 2.10135 -0.00050 0.00000 0.00753 0.00726 2.10860 A12 1.92255 -0.00012 0.00000 -0.00310 -0.00310 1.91945 A13 1.72444 -0.00064 0.00000 -0.00305 -0.00276 1.72168 A14 1.98341 0.00015 0.00000 0.00877 0.00790 1.99131 A15 1.60784 0.00015 0.00000 -0.03317 -0.03290 1.57493 A16 2.08124 0.00064 0.00000 -0.03488 -0.03502 2.04622 A17 1.58818 0.00078 0.00000 -0.01955 -0.01951 1.56867 A18 2.09529 -0.00006 0.00000 0.00107 0.00102 2.09631 A19 2.07066 -0.00031 0.00000 -0.00615 -0.00620 2.06445 A20 2.09983 0.00043 0.00000 0.00894 0.00882 2.10866 A21 1.76048 -0.00127 0.00000 -0.01474 -0.01477 1.74572 A22 1.77536 0.00034 0.00000 0.00825 0.00826 1.78362 A23 2.10095 0.00029 0.00000 0.00914 0.00902 2.10997 A24 2.11981 -0.00102 0.00000 0.00540 0.00460 2.12440 A25 1.97192 0.00004 0.00000 0.00606 0.00573 1.97765 A26 1.38004 -0.00264 0.00000 0.03594 0.03616 1.41620 A27 2.06965 -0.00036 0.00000 -0.00590 -0.00593 2.06371 A28 2.10141 0.00050 0.00000 0.00840 0.00828 2.10969 A29 2.09532 -0.00007 0.00000 0.00103 0.00100 2.09632 A30 1.74903 -0.00118 0.00000 -0.01002 -0.01004 1.73900 A31 1.77374 0.00054 0.00000 0.01140 0.01134 1.78508 A32 2.12517 -0.00124 0.00000 0.00194 0.00161 2.12678 A33 2.10637 0.00007 0.00000 0.00580 0.00579 2.11216 A34 1.97466 0.00003 0.00000 0.00543 0.00518 1.97983 D1 -2.66057 0.00073 0.00000 -0.05474 -0.05484 -2.71542 D2 -0.01933 -0.00003 0.00000 0.00746 0.00747 -0.01185 D3 1.79052 0.00062 0.00000 -0.01562 -0.01573 1.77479 D4 1.32940 0.00043 0.00000 -0.01161 -0.01151 1.31789 D5 0.01357 -0.00004 0.00000 -0.00526 -0.00530 0.00827 D6 2.65482 -0.00080 0.00000 0.05693 0.05702 2.71184 D7 -1.81852 -0.00015 0.00000 0.03386 0.03382 -1.78470 D8 -2.27964 -0.00034 0.00000 0.03786 0.03804 -2.24161 D9 1.82879 0.00018 0.00000 -0.03944 -0.03947 1.78931 D10 -1.81315 -0.00058 0.00000 0.02275 0.02284 -1.79031 D11 -0.00330 0.00007 0.00000 -0.00032 -0.00036 -0.00366 D12 -0.46443 -0.00012 0.00000 0.00368 0.00386 -0.46057 D13 2.28928 0.00035 0.00000 -0.04303 -0.04318 2.24610 D14 -1.35266 -0.00040 0.00000 0.01916 0.01914 -1.33352 D15 0.45719 0.00024 0.00000 -0.00391 -0.00407 0.45313 D16 -0.00394 0.00005 0.00000 0.00009 0.00015 -0.00378 D17 -3.05103 -0.00001 0.00000 0.00164 0.00171 -3.04932 D18 1.05912 0.00017 0.00000 -0.00501 -0.00484 1.05428 D19 1.24393 -0.00018 0.00000 -0.00328 -0.00336 1.24057 D20 -0.92910 0.00000 0.00000 -0.00993 -0.00991 -0.93901 D21 -0.90502 -0.00022 0.00000 0.00177 0.00172 -0.90329 D22 -3.07805 -0.00005 0.00000 -0.00488 -0.00483 -3.08288 D23 0.91127 0.00021 0.00000 -0.00113 -0.00097 0.91031 D24 3.08335 0.00016 0.00000 0.00626 0.00622 3.08957 D25 -1.23968 0.00017 0.00000 0.00421 0.00442 -1.23525 D26 0.93240 0.00012 0.00000 0.01161 0.01161 0.94401 D27 3.05903 -0.00002 0.00000 -0.00246 -0.00240 3.05663 D28 -1.05208 -0.00007 0.00000 0.00494 0.00478 -1.04730 D29 -0.84493 0.00096 0.00000 -0.02545 -0.02503 -0.86996 D30 1.90442 -0.00030 0.00000 0.01334 0.01325 1.91767 D31 -0.02639 0.00006 0.00000 0.00956 0.00962 -0.01677 D32 -2.69259 0.00175 0.00000 -0.04298 -0.04294 -2.73553 D33 -1.03514 -0.00060 0.00000 -0.00806 -0.00825 -1.04339 D34 -2.96595 -0.00025 0.00000 -0.01185 -0.01188 -2.97783 D35 0.65104 0.00145 0.00000 -0.06438 -0.06444 0.58660 D36 -0.00273 0.00002 0.00000 0.00189 0.00189 -0.00084 D37 -2.94852 -0.00036 0.00000 -0.01855 -0.01855 -2.96707 D38 2.93965 0.00034 0.00000 0.02379 0.02380 2.96344 D39 -0.00615 -0.00003 0.00000 0.00335 0.00335 -0.00279 D40 -2.18946 -0.00064 0.00000 0.04295 0.04291 -2.14655 D41 1.39542 0.00086 0.00000 -0.00683 -0.00686 1.38855 D42 1.02824 0.00094 0.00000 0.00822 0.00841 1.03665 D43 -0.62999 -0.00230 0.00000 0.05473 0.05475 -0.57523 D44 2.95133 0.00080 0.00000 0.01767 0.01773 2.96906 D45 -1.91467 0.00058 0.00000 -0.01175 -0.01165 -1.92632 D46 2.71029 -0.00265 0.00000 0.03475 0.03469 2.74498 D47 0.00842 0.00045 0.00000 -0.00231 -0.00233 0.00608 Item Value Threshold Converged? Maximum Force 0.013916 0.000450 NO RMS Force 0.002715 0.000300 NO Maximum Displacement 0.059340 0.001800 NO RMS Displacement 0.015591 0.001200 NO Predicted change in Energy= 1.480402D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.362749 0.863926 -0.237558 2 1 0 1.803188 1.483118 0.533564 3 1 0 1.141183 1.390851 -1.157490 4 6 0 1.532088 -0.506740 -0.231369 5 1 0 1.453402 -1.077003 -1.149607 6 1 0 2.119154 -0.989922 0.540399 7 6 0 -1.158703 -0.859069 -0.298549 8 1 0 -1.664776 -1.449056 -1.062328 9 6 0 -0.206463 -1.444496 0.510294 10 1 0 0.039113 -2.493720 0.409651 11 1 0 0.044198 -1.036036 1.484750 12 6 0 -1.340114 0.540196 -0.305274 13 1 0 -1.978598 0.973813 -1.074918 14 6 0 -0.573279 1.356811 0.497992 15 1 0 -0.220777 1.034172 1.472501 16 1 0 -0.596097 2.432170 0.383105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082596 0.000000 3 H 1.083058 1.818359 0.000000 4 C 1.381101 2.148989 2.147406 0.000000 5 H 2.146453 3.083770 2.487538 1.083768 0.000000 6 H 2.148050 2.493152 3.083396 1.083392 1.818496 7 C 3.054530 3.866659 3.330074 2.714591 2.755882 8 H 3.898210 4.813656 3.993436 3.434878 3.141508 9 C 2.889728 3.551079 3.554834 2.109979 2.376021 10 H 3.666699 4.352305 4.331325 2.566704 2.537436 11 H 2.883536 3.216354 3.751611 2.332174 2.987870 12 C 2.723024 3.387197 2.758029 3.057953 3.336459 13 H 3.446426 4.141077 3.148615 3.902375 3.998756 14 C 2.128891 2.380087 2.383518 2.904713 3.570080 15 H 2.336844 2.275871 2.983120 2.889656 3.759705 16 H 2.584897 2.584552 2.544784 3.680209 4.343265 6 7 8 9 10 6 H 0.000000 7 C 3.386045 0.000000 8 H 4.134932 1.089749 0.000000 9 C 2.369818 1.379751 2.144723 0.000000 10 H 2.570034 2.146717 2.482193 1.082270 0.000000 11 H 2.280212 2.158342 3.094961 1.085926 1.811273 12 C 3.875946 1.410991 2.153058 2.426791 3.408523 13 H 4.822559 2.152774 2.443141 3.391398 4.277721 14 C 3.571855 2.426381 3.390996 2.825248 3.899926 15 H 3.231260 2.756934 3.831045 2.658917 3.693672 16 H 4.371274 3.407849 4.277297 3.898273 4.966749 11 12 13 14 15 11 H 0.000000 12 C 2.757718 0.000000 13 H 3.831853 1.089972 0.000000 14 C 2.660955 1.378453 2.143748 0.000000 15 H 2.087132 2.158103 3.095630 1.085367 0.000000 16 H 3.694868 2.146391 2.482730 1.081719 1.811642 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 -1.427824 -0.753225 -0.253894 2 1 0 -1.926394 -1.333010 0.512456 3 1 0 -1.237120 -1.298814 -1.169853 4 6 0 -1.487075 0.626603 -0.252441 5 1 0 -1.351062 1.186113 -1.170592 6 1 0 -2.043642 1.157383 0.510608 7 6 0 1.223920 0.762513 -0.284637 8 1 0 1.785476 1.307961 -1.042723 9 6 0 0.311073 1.424508 0.510464 10 1 0 0.151523 2.489712 0.404670 11 1 0 0.015856 1.040192 1.482257 12 6 0 1.292924 -0.646789 -0.286414 13 1 0 1.904676 -1.132266 -1.046750 14 6 0 0.452824 -1.397181 0.508114 15 1 0 0.114565 -1.044598 1.477283 16 1 0 0.391071 -2.471248 0.395496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3933944 3.8596272 2.4507134 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9927271739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 0.000597 -0.003396 0.015991 Ang= 1.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112861806365 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000883859 -0.000637121 -0.000292525 2 1 -0.000299076 -0.000016831 0.000071976 3 1 -0.000213133 -0.000051881 0.000083332 4 6 0.001302379 0.000971968 -0.000520802 5 1 -0.000253502 0.000024508 0.000164614 6 1 -0.000439420 -0.000042830 0.000046231 7 6 0.000427196 -0.001331870 0.000365073 8 1 0.000106451 -0.000004208 -0.000089696 9 6 -0.001428122 -0.000191415 0.000370585 10 1 0.000179617 0.000164123 -0.000092420 11 1 0.000202523 0.000085675 -0.000248330 12 6 -0.000168368 0.001212290 0.000110213 13 1 0.000091331 0.000027052 -0.000082545 14 6 -0.000665619 -0.000206175 0.000237402 15 1 0.000132583 0.000034664 -0.000127565 16 1 0.000141301 -0.000037949 0.000004457 ------------------------------------------------------------------- Cartesian Forces: Max 0.001428122 RMS 0.000484092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000954235 RMS 0.000177143 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09029 0.00167 0.00645 0.00825 0.01035 Eigenvalues --- 0.01203 0.01375 0.01494 0.01542 0.01859 Eigenvalues --- 0.02102 0.02324 0.02594 0.02772 0.03009 Eigenvalues --- 0.03340 0.03917 0.04419 0.04835 0.05375 Eigenvalues --- 0.05812 0.06206 0.06553 0.08035 0.09225 Eigenvalues --- 0.10746 0.10983 0.12097 0.21785 0.22705 Eigenvalues --- 0.24974 0.26111 0.26424 0.27087 0.27238 Eigenvalues --- 0.27348 0.27684 0.27941 0.39611 0.61131 Eigenvalues --- 0.62576 0.68889 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D46 D35 1 0.54698 0.51033 0.21933 0.19927 -0.18714 A26 D32 D6 D1 R13 1 0.17561 -0.16926 0.15231 -0.14536 0.14356 RFO step: Lambda0=1.677636680D-05 Lambda=-1.53460489D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00327435 RMS(Int)= 0.00000826 Iteration 2 RMS(Cart)= 0.00000833 RMS(Int)= 0.00000359 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04581 -0.00008 0.00000 0.00000 0.00000 2.04581 R2 2.04668 -0.00005 0.00000 0.00018 0.00018 2.04686 R3 2.60990 -0.00062 0.00000 0.00097 0.00097 2.61087 R4 4.02302 0.00041 0.00000 -0.01759 -0.01759 4.00543 R5 4.41600 -0.00001 0.00000 -0.00270 -0.00271 4.41329 R6 2.04802 -0.00013 0.00000 -0.00044 -0.00044 2.04758 R7 2.04731 -0.00022 0.00000 -0.00070 -0.00070 2.04662 R8 3.98728 0.00070 0.00000 0.00068 0.00068 3.98796 R9 4.40717 0.00013 0.00000 0.00120 0.00119 4.40836 R10 4.30898 -0.00008 0.00000 -0.00411 -0.00411 4.30486 R11 2.05933 0.00002 0.00000 -0.00030 -0.00030 2.05903 R12 2.60735 -0.00058 0.00000 0.00052 0.00052 2.60787 R13 2.66639 0.00095 0.00000 0.00069 0.00069 2.66708 R14 2.04519 -0.00011 0.00000 -0.00040 -0.00040 2.04479 R15 2.05210 -0.00009 0.00000 -0.00031 -0.00031 2.05179 R16 2.05975 0.00002 0.00000 -0.00049 -0.00049 2.05926 R17 2.60490 -0.00025 0.00000 0.00153 0.00153 2.60643 R18 2.05105 -0.00008 0.00000 0.00016 0.00016 2.05121 R19 2.04415 -0.00004 0.00000 0.00010 0.00010 2.04425 A1 1.99322 0.00000 0.00000 0.00013 0.00013 1.99335 A2 2.11128 0.00002 0.00000 -0.00025 -0.00025 2.11103 A3 1.56225 -0.00012 0.00000 -0.00024 -0.00024 1.56202 A4 1.27947 -0.00010 0.00000 0.00101 0.00100 1.28047 A5 2.10799 0.00004 0.00000 -0.00162 -0.00162 2.10637 A6 1.56559 -0.00005 0.00000 0.00526 0.00527 1.57085 A7 2.03476 -0.00007 0.00000 0.00623 0.00622 2.04098 A8 1.91742 0.00003 0.00000 -0.00041 -0.00041 1.91701 A9 1.72350 0.00003 0.00000 -0.00246 -0.00244 1.72105 A10 2.10541 0.00006 0.00000 -0.00034 -0.00035 2.10507 A11 2.10860 0.00000 0.00000 0.00087 0.00087 2.10947 A12 1.91945 -0.00001 0.00000 -0.00083 -0.00084 1.91861 A13 1.72168 -0.00001 0.00000 -0.00051 -0.00051 1.72117 A14 1.99131 0.00001 0.00000 0.00113 0.00113 1.99244 A15 1.57493 -0.00006 0.00000 -0.00045 -0.00045 1.57448 A16 2.04622 -0.00010 0.00000 -0.00061 -0.00061 2.04561 A17 1.56867 -0.00011 0.00000 -0.00256 -0.00255 1.56612 A18 2.09631 0.00003 0.00000 0.00071 0.00071 2.09703 A19 2.06445 0.00008 0.00000 0.00117 0.00117 2.06562 A20 2.10866 -0.00012 0.00000 -0.00225 -0.00225 2.10640 A21 1.74572 0.00013 0.00000 0.00024 0.00024 1.74596 A22 1.78362 -0.00011 0.00000 -0.00313 -0.00313 1.78049 A23 2.10997 -0.00005 0.00000 0.00057 0.00057 2.11054 A24 2.12440 0.00010 0.00000 -0.00034 -0.00035 2.12406 A25 1.97765 0.00004 0.00000 0.00075 0.00074 1.97840 A26 1.41620 0.00022 0.00000 -0.00031 -0.00031 1.41589 A27 2.06371 0.00012 0.00000 0.00155 0.00154 2.06526 A28 2.10969 -0.00019 0.00000 -0.00281 -0.00281 2.10689 A29 2.09632 0.00006 0.00000 0.00072 0.00072 2.09704 A30 1.73900 0.00015 0.00000 0.00348 0.00348 1.74247 A31 1.78508 -0.00014 0.00000 -0.00528 -0.00529 1.77980 A32 2.12678 0.00007 0.00000 -0.00075 -0.00076 2.12602 A33 2.11216 -0.00001 0.00000 -0.00020 -0.00020 2.11196 A34 1.97983 0.00000 0.00000 -0.00100 -0.00101 1.97882 D1 -2.71542 -0.00018 0.00000 0.00093 0.00092 -2.71449 D2 -0.01185 0.00002 0.00000 0.00563 0.00563 -0.00622 D3 1.77479 -0.00012 0.00000 0.00225 0.00225 1.77704 D4 1.31789 -0.00007 0.00000 0.00242 0.00242 1.32031 D5 0.00827 -0.00002 0.00000 -0.00394 -0.00394 0.00434 D6 2.71184 0.00018 0.00000 0.00077 0.00077 2.71261 D7 -1.78470 0.00003 0.00000 -0.00261 -0.00261 -1.78731 D8 -2.24161 0.00008 0.00000 -0.00244 -0.00244 -2.24405 D9 1.78931 -0.00005 0.00000 0.00163 0.00164 1.79095 D10 -1.79031 0.00015 0.00000 0.00634 0.00634 -1.78396 D11 -0.00366 0.00000 0.00000 0.00296 0.00296 -0.00070 D12 -0.46057 0.00006 0.00000 0.00313 0.00313 -0.45743 D13 2.24610 -0.00007 0.00000 0.00118 0.00117 2.24727 D14 -1.33352 0.00012 0.00000 0.00588 0.00588 -1.32764 D15 0.45313 -0.00002 0.00000 0.00250 0.00250 0.45562 D16 -0.00378 0.00003 0.00000 0.00268 0.00267 -0.00111 D17 -3.04932 -0.00005 0.00000 -0.00450 -0.00450 -3.05382 D18 1.05428 -0.00004 0.00000 -0.00372 -0.00371 1.05057 D19 1.24057 -0.00005 0.00000 -0.00457 -0.00458 1.23600 D20 -0.93901 -0.00005 0.00000 -0.00379 -0.00379 -0.94280 D21 -0.90329 -0.00007 0.00000 -0.00496 -0.00497 -0.90827 D22 -3.08288 -0.00007 0.00000 -0.00418 -0.00418 -3.08706 D23 0.91031 0.00012 0.00000 -0.00061 -0.00062 0.90969 D24 3.08957 0.00007 0.00000 -0.00105 -0.00105 3.08852 D25 -1.23525 0.00008 0.00000 0.00016 0.00016 -1.23510 D26 0.94401 0.00003 0.00000 -0.00028 -0.00028 0.94373 D27 3.05663 0.00007 0.00000 -0.00096 -0.00096 3.05566 D28 -1.04730 0.00002 0.00000 -0.00140 -0.00140 -1.04869 D29 -0.86996 -0.00015 0.00000 -0.00020 -0.00020 -0.87016 D30 1.91767 -0.00001 0.00000 -0.00095 -0.00094 1.91673 D31 -0.01677 0.00005 0.00000 0.00252 0.00252 -0.01425 D32 -2.73553 -0.00020 0.00000 -0.00040 -0.00040 -2.73593 D33 -1.04339 0.00006 0.00000 0.00133 0.00133 -1.04206 D34 -2.97783 0.00013 0.00000 0.00480 0.00479 -2.97304 D35 0.58660 -0.00012 0.00000 0.00187 0.00187 0.58847 D36 -0.00084 0.00002 0.00000 0.00019 0.00019 -0.00064 D37 -2.96707 0.00008 0.00000 0.00360 0.00360 -2.96347 D38 2.96344 -0.00006 0.00000 -0.00208 -0.00207 2.96137 D39 -0.00279 0.00001 0.00000 0.00133 0.00133 -0.00146 D40 -2.14655 0.00004 0.00000 -0.00056 -0.00056 -2.14711 D41 1.38855 -0.00017 0.00000 -0.00326 -0.00326 1.38529 D42 1.03665 -0.00001 0.00000 0.00278 0.00279 1.03944 D43 -0.57523 0.00010 0.00000 -0.00746 -0.00746 -0.58269 D44 2.96906 -0.00009 0.00000 -0.00138 -0.00137 2.96769 D45 -1.92632 0.00005 0.00000 0.00618 0.00618 -1.92014 D46 2.74498 0.00016 0.00000 -0.00406 -0.00406 2.74091 D47 0.00608 -0.00002 0.00000 0.00202 0.00202 0.00811 Item Value Threshold Converged? Maximum Force 0.000954 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.017624 0.001800 NO RMS Displacement 0.003272 0.001200 NO Predicted change in Energy= 7.101938D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.358856 0.865840 -0.238265 2 1 0 1.799405 1.486514 0.531599 3 1 0 1.139278 1.390392 -1.160140 4 6 0 1.530926 -0.504994 -0.230825 5 1 0 1.452700 -1.075881 -1.148438 6 1 0 2.115466 -0.987382 0.542838 7 6 0 -1.160221 -0.860153 -0.298834 8 1 0 -1.665145 -1.450275 -1.063042 9 6 0 -0.207346 -1.444105 0.510800 10 1 0 0.042068 -2.492114 0.409235 11 1 0 0.041965 -1.034799 1.485066 12 6 0 -1.339841 0.539713 -0.305545 13 1 0 -1.976117 0.975756 -1.075279 14 6 0 -0.568156 1.352864 0.497979 15 1 0 -0.220799 1.029194 1.474088 16 1 0 -0.586771 2.428446 0.383926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082594 0.000000 3 H 1.083154 1.818513 0.000000 4 C 1.381612 2.149296 2.146975 0.000000 5 H 2.146510 3.083601 2.486136 1.083533 0.000000 6 H 2.148724 2.494028 3.083324 1.083024 1.818655 7 C 3.054254 3.867279 3.330840 2.715333 2.756033 8 H 3.897337 4.813597 3.992944 3.435260 3.141404 9 C 2.889625 3.551902 3.555250 2.110338 2.375796 10 H 3.664566 4.351170 4.329048 2.564180 2.534155 11 H 2.883835 3.217874 3.752701 2.332805 2.987842 12 C 2.719164 3.384096 2.756813 3.055863 3.334501 13 H 3.440162 4.134912 3.144011 3.899368 3.996417 14 C 2.119581 2.371569 2.380357 2.896366 3.562773 15 H 2.335411 2.275665 2.986542 2.886001 3.756272 16 H 2.571832 2.569607 2.537901 3.669827 4.334500 6 7 8 9 10 6 H 0.000000 7 C 3.384483 0.000000 8 H 4.133539 1.089591 0.000000 9 C 2.367505 1.380028 2.145273 0.000000 10 H 2.565355 2.147127 2.483466 1.082056 0.000000 11 H 2.278036 2.158252 3.095109 1.085763 1.811402 12 C 3.871811 1.411358 2.153991 2.425798 3.407720 13 H 4.818014 2.153861 2.445911 3.391154 4.278197 14 C 3.560982 2.425468 3.390835 2.820174 3.894111 15 H 3.223653 2.755975 3.830265 2.654300 3.688172 16 H 4.358350 3.407329 4.277977 3.893162 4.960644 11 12 13 14 15 11 H 0.000000 12 C 2.755860 0.000000 13 H 3.830190 1.089712 0.000000 14 C 2.654718 1.379262 2.144692 0.000000 15 H 2.080681 2.158458 3.095686 1.085453 0.000000 16 H 3.688074 2.147044 2.483923 1.081773 1.811159 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 -1.442828 -0.719593 -0.254605 2 1 0 -1.956485 -1.287438 0.510717 3 1 0 -1.267233 -1.268020 -1.172002 4 6 0 -1.469937 0.661752 -0.253092 5 1 0 -1.319810 1.217560 -1.171015 6 1 0 -2.010879 1.205997 0.511185 7 6 0 1.244303 0.731915 -0.284905 8 1 0 1.818686 1.262637 -1.043605 9 6 0 0.347293 1.416006 0.509996 10 1 0 0.210808 2.484002 0.402286 11 1 0 0.043267 1.039088 1.481789 12 6 0 1.275858 -0.679091 -0.285510 13 1 0 1.873063 -1.182669 -1.045264 14 6 0 0.412246 -1.403420 0.509402 15 1 0 0.087746 -1.041117 1.479786 16 1 0 0.319230 -2.475455 0.398404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3996067 3.8651550 2.4554489 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0434399573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.000442 0.000337 0.012576 Ang= 1.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112862130146 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139956 0.000073255 0.000080693 2 1 0.000031132 0.000002200 0.000029843 3 1 -0.000053460 0.000007033 -0.000011382 4 6 0.000233980 -0.000068556 -0.000072789 5 1 -0.000049977 0.000000498 0.000033284 6 1 -0.000090096 -0.000002242 0.000016152 7 6 0.000033395 0.000162025 0.000023717 8 1 0.000013368 0.000008739 -0.000014192 9 6 -0.000215739 -0.000082023 0.000085827 10 1 0.000012787 0.000022285 -0.000001480 11 1 0.000097538 0.000010959 -0.000082473 12 6 -0.000089943 -0.000307631 -0.000130869 13 1 0.000004139 -0.000009307 -0.000005609 14 6 0.000282911 0.000152611 0.000030004 15 1 0.000024833 -0.000014475 -0.000022305 16 1 -0.000094913 0.000044628 0.000041579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307631 RMS 0.000097627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219169 RMS 0.000037884 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09009 0.00119 0.00570 0.00690 0.00806 Eigenvalues --- 0.01236 0.01352 0.01491 0.01546 0.01860 Eigenvalues --- 0.02090 0.02300 0.02579 0.02758 0.03019 Eigenvalues --- 0.03388 0.03931 0.04415 0.04846 0.05379 Eigenvalues --- 0.05811 0.06200 0.06547 0.08019 0.09319 Eigenvalues --- 0.10745 0.10983 0.12097 0.21782 0.22700 Eigenvalues --- 0.24977 0.26111 0.26427 0.27087 0.27235 Eigenvalues --- 0.27346 0.27683 0.27940 0.39801 0.61099 Eigenvalues --- 0.62570 0.68916 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D46 D35 1 0.55559 0.50514 0.21961 0.19926 -0.18374 A26 D32 D6 R13 D1 1 0.17192 -0.16464 0.14975 0.14622 -0.14479 RFO step: Lambda0=6.090721517D-09 Lambda=-4.85899678D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00361914 RMS(Int)= 0.00001235 Iteration 2 RMS(Cart)= 0.00001072 RMS(Int)= 0.00000598 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04581 0.00004 0.00000 0.00044 0.00044 2.04625 R2 2.04686 0.00002 0.00000 0.00036 0.00036 2.04723 R3 2.61087 0.00011 0.00000 0.00024 0.00024 2.61110 R4 4.00543 -0.00008 0.00000 -0.01214 -0.01213 3.99329 R5 4.41329 -0.00003 0.00000 -0.00652 -0.00652 4.40676 R6 2.04758 -0.00002 0.00000 -0.00048 -0.00048 2.04710 R7 2.04662 -0.00003 0.00000 -0.00055 -0.00055 2.04606 R8 3.98796 0.00006 0.00000 0.01046 0.01046 3.99842 R9 4.40836 -0.00002 0.00000 -0.00080 -0.00081 4.40755 R10 4.30486 -0.00003 0.00000 -0.00987 -0.00987 4.29500 R11 2.05903 0.00000 0.00000 0.00020 0.00020 2.05923 R12 2.60787 -0.00003 0.00000 -0.00052 -0.00052 2.60736 R13 2.66708 -0.00015 0.00000 -0.00071 -0.00071 2.66637 R14 2.04479 -0.00002 0.00000 -0.00026 -0.00026 2.04452 R15 2.05179 -0.00002 0.00000 -0.00050 -0.00049 2.05131 R16 2.05926 0.00000 0.00000 -0.00008 -0.00008 2.05918 R17 2.60643 0.00022 0.00000 0.00098 0.00098 2.60741 R18 2.05121 0.00000 0.00000 0.00018 0.00019 2.05139 R19 2.04425 0.00004 0.00000 0.00037 0.00037 2.04463 A1 1.99335 0.00001 0.00000 -0.00037 -0.00038 1.99297 A2 2.11103 0.00000 0.00000 -0.00095 -0.00096 2.11008 A3 1.56202 0.00000 0.00000 0.00128 0.00128 1.56329 A4 1.28047 -0.00001 0.00000 0.00305 0.00305 1.28353 A5 2.10637 -0.00001 0.00000 -0.00121 -0.00122 2.10515 A6 1.57085 -0.00002 0.00000 0.00411 0.00412 1.57497 A7 2.04098 -0.00001 0.00000 0.00558 0.00558 2.04656 A8 1.91701 0.00002 0.00000 0.00102 0.00101 1.91802 A9 1.72105 0.00002 0.00000 -0.00211 -0.00212 1.71894 A10 2.10507 0.00001 0.00000 0.00097 0.00096 2.10603 A11 2.10947 0.00002 0.00000 0.00067 0.00067 2.11014 A12 1.91861 -0.00003 0.00000 -0.00064 -0.00065 1.91796 A13 1.72117 -0.00001 0.00000 0.00259 0.00259 1.72376 A14 1.99244 -0.00001 0.00000 0.00128 0.00127 1.99370 A15 1.57448 -0.00001 0.00000 -0.00467 -0.00466 1.56982 A16 2.04561 -0.00002 0.00000 -0.00551 -0.00551 2.04010 A17 1.56612 0.00000 0.00000 -0.00175 -0.00176 1.56436 A18 2.09703 -0.00002 0.00000 -0.00040 -0.00040 2.09663 A19 2.06562 -0.00003 0.00000 -0.00027 -0.00028 2.06535 A20 2.10640 0.00005 0.00000 0.00079 0.00079 2.10720 A21 1.74596 -0.00002 0.00000 -0.00163 -0.00163 1.74433 A22 1.78049 0.00000 0.00000 0.00086 0.00086 1.78134 A23 2.11054 0.00000 0.00000 0.00051 0.00051 2.11105 A24 2.12406 0.00004 0.00000 0.00170 0.00169 2.12575 A25 1.97840 -0.00001 0.00000 0.00019 0.00018 1.97858 A26 1.41589 0.00003 0.00000 0.00759 0.00760 1.42348 A27 2.06526 -0.00001 0.00000 0.00029 0.00029 2.06554 A28 2.10689 0.00001 0.00000 -0.00012 -0.00012 2.10677 A29 2.09704 0.00000 0.00000 -0.00027 -0.00027 2.09677 A30 1.74247 -0.00003 0.00000 0.00130 0.00130 1.74378 A31 1.77980 0.00007 0.00000 0.00242 0.00242 1.78222 A32 2.12602 -0.00003 0.00000 -0.00077 -0.00077 2.12525 A33 2.11196 0.00000 0.00000 -0.00099 -0.00100 2.11096 A34 1.97882 0.00001 0.00000 -0.00052 -0.00053 1.97829 D1 -2.71449 -0.00002 0.00000 0.00330 0.00329 -2.71120 D2 -0.00622 0.00003 0.00000 0.01150 0.01150 0.00528 D3 1.77704 0.00002 0.00000 0.00917 0.00916 1.78620 D4 1.32031 0.00001 0.00000 0.00775 0.00776 1.32807 D5 0.00434 -0.00001 0.00000 -0.00384 -0.00384 0.00049 D6 2.71261 0.00003 0.00000 0.00436 0.00437 2.71698 D7 -1.78731 0.00002 0.00000 0.00203 0.00202 -1.78529 D8 -2.24405 0.00002 0.00000 0.00061 0.00063 -2.24342 D9 1.79095 -0.00003 0.00000 0.00145 0.00145 1.79240 D10 -1.78396 0.00002 0.00000 0.00966 0.00966 -1.77430 D11 -0.00070 0.00000 0.00000 0.00732 0.00732 0.00662 D12 -0.45743 0.00000 0.00000 0.00591 0.00592 -0.45151 D13 2.24727 -0.00002 0.00000 0.00097 0.00096 2.24824 D14 -1.32764 0.00002 0.00000 0.00918 0.00917 -1.31847 D15 0.45562 0.00001 0.00000 0.00684 0.00683 0.46246 D16 -0.00111 0.00001 0.00000 0.00543 0.00543 0.00432 D17 -3.05382 0.00003 0.00000 -0.00574 -0.00574 -3.05956 D18 1.05057 0.00001 0.00000 -0.00603 -0.00603 1.04454 D19 1.23600 0.00002 0.00000 -0.00533 -0.00532 1.23067 D20 -0.94280 0.00000 0.00000 -0.00562 -0.00561 -0.94841 D21 -0.90827 0.00004 0.00000 -0.00601 -0.00601 -0.91427 D22 -3.08706 0.00002 0.00000 -0.00630 -0.00630 -3.09335 D23 0.90969 0.00001 0.00000 -0.00681 -0.00680 0.90289 D24 3.08852 0.00000 0.00000 -0.00656 -0.00656 3.08196 D25 -1.23510 0.00001 0.00000 -0.00569 -0.00568 -1.24078 D26 0.94373 0.00000 0.00000 -0.00544 -0.00544 0.93829 D27 3.05566 0.00002 0.00000 -0.00698 -0.00697 3.04869 D28 -1.04869 0.00001 0.00000 -0.00674 -0.00673 -1.05543 D29 -0.87016 0.00000 0.00000 0.00354 0.00356 -0.86661 D30 1.91673 0.00000 0.00000 0.00287 0.00287 1.91960 D31 -0.01425 0.00002 0.00000 0.00275 0.00275 -0.01150 D32 -2.73593 -0.00004 0.00000 -0.00414 -0.00414 -2.74007 D33 -1.04206 -0.00001 0.00000 0.00215 0.00216 -1.03991 D34 -2.97304 0.00001 0.00000 0.00203 0.00203 -2.97100 D35 0.58847 -0.00005 0.00000 -0.00486 -0.00486 0.58361 D36 -0.00064 0.00002 0.00000 0.00188 0.00188 0.00124 D37 -2.96347 -0.00001 0.00000 0.00255 0.00255 -2.96091 D38 2.96137 0.00002 0.00000 0.00257 0.00257 2.96393 D39 -0.00146 0.00000 0.00000 0.00325 0.00324 0.00178 D40 -2.14711 0.00005 0.00000 0.00713 0.00714 -2.13997 D41 1.38529 -0.00001 0.00000 0.00068 0.00069 1.38598 D42 1.03944 0.00002 0.00000 0.00156 0.00156 1.04100 D43 -0.58269 0.00002 0.00000 -0.00177 -0.00177 -0.58446 D44 2.96769 0.00008 0.00000 0.00506 0.00506 2.97275 D45 -1.92014 -0.00001 0.00000 0.00219 0.00219 -1.91795 D46 2.74091 0.00000 0.00000 -0.00114 -0.00114 2.73978 D47 0.00811 0.00006 0.00000 0.00569 0.00569 0.01380 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.012386 0.001800 NO RMS Displacement 0.003618 0.001200 NO Predicted change in Energy=-2.426344D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.356024 0.867764 -0.240091 2 1 0 1.798796 1.491994 0.525940 3 1 0 1.136612 1.388000 -1.164671 4 6 0 1.532762 -0.502575 -0.228555 5 1 0 1.455131 -1.077404 -1.143452 6 1 0 2.113672 -0.981790 0.549392 7 6 0 -1.160918 -0.860099 -0.299555 8 1 0 -1.666194 -1.448602 -1.064931 9 6 0 -0.210494 -1.447054 0.510322 10 1 0 0.038729 -2.494753 0.406598 11 1 0 0.042568 -1.038681 1.483723 12 6 0 -1.338610 0.539640 -0.305036 13 1 0 -1.975043 0.977379 -1.073616 14 6 0 -0.564058 1.351394 0.498034 15 1 0 -0.217161 1.026356 1.473961 16 1 0 -0.585549 2.427447 0.387099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082827 0.000000 3 H 1.083345 1.818645 0.000000 4 C 1.381737 2.149033 2.146514 0.000000 5 H 2.146988 3.083306 2.485984 1.083278 0.000000 6 H 2.148991 2.493853 3.083596 1.082730 1.818939 7 C 3.053529 3.869585 3.328816 2.718230 2.757371 8 H 3.896116 4.814990 3.988982 3.439159 3.144301 9 C 2.894042 3.560266 3.557784 2.115873 2.376114 10 H 3.668786 4.359613 4.330127 2.569888 2.533323 11 H 2.886387 3.225833 3.754957 2.332377 2.983099 12 C 2.715316 3.382428 2.754163 3.055624 3.335080 13 H 3.435519 4.131013 3.139951 3.899883 3.999138 14 C 2.113160 2.367198 2.378699 2.891676 3.559587 15 H 2.331959 2.275883 2.987619 2.880697 3.751428 16 H 2.568206 2.565043 2.540527 3.667601 4.334851 6 7 8 9 10 6 H 0.000000 7 C 3.385035 0.000000 8 H 4.136586 1.089698 0.000000 9 C 2.370600 1.379755 2.144875 0.000000 10 H 2.571932 2.147067 2.483262 1.081916 0.000000 11 H 2.272813 2.158785 3.095730 1.085504 1.811176 12 C 3.868210 1.410983 2.153568 2.425780 3.407495 13 H 4.815609 2.153670 2.445577 3.391220 4.278085 14 C 3.551989 2.425509 3.390803 2.820722 3.894170 15 H 3.212516 2.755857 3.830285 2.654506 3.688217 16 H 4.351440 3.407418 4.277843 3.894562 4.961668 11 12 13 14 15 11 H 0.000000 12 C 2.756521 0.000000 13 H 3.830827 1.089669 0.000000 14 C 2.655568 1.379782 2.144959 0.000000 15 H 2.081329 2.158558 3.095593 1.085551 0.000000 16 H 3.689330 2.147084 2.483360 1.081969 1.811087 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 -1.457031 -0.687169 -0.256155 2 1 0 -1.987047 -1.245035 0.505673 3 1 0 -1.294001 -1.236222 -1.175719 4 6 0 -1.455612 0.694561 -0.251879 5 1 0 -1.291996 1.249748 -1.167569 6 1 0 -1.980379 1.248788 0.516078 7 6 0 1.262397 0.701308 -0.285874 8 1 0 1.849771 1.215688 -1.046036 9 6 0 0.384707 1.410199 0.508390 10 1 0 0.274193 2.480729 0.397508 11 1 0 0.067823 1.043009 1.479511 12 6 0 1.258049 -0.709667 -0.283980 13 1 0 1.843093 -1.229876 -1.041927 14 6 0 0.374355 -1.410503 0.510823 15 1 0 0.059030 -1.038301 1.480595 16 1 0 0.258328 -2.480910 0.403934 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991431 3.8667413 2.4557244 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0492430278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.000528 0.000120 0.012047 Ang= 1.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112861053267 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099758 0.000090561 0.000000876 2 1 -0.000001614 0.000003619 0.000022643 3 1 -0.000044922 0.000033425 0.000003214 4 6 -0.000137300 -0.000098846 0.000004719 5 1 0.000031054 0.000004944 -0.000015434 6 1 0.000041030 -0.000011076 -0.000021107 7 6 0.000018405 -0.000105025 0.000017463 8 1 -0.000014510 -0.000004807 0.000008757 9 6 0.000049788 0.000032568 -0.000023796 10 1 -0.000004374 0.000000102 0.000009668 11 1 -0.000049307 0.000013377 0.000008290 12 6 -0.000029342 0.000005253 -0.000063205 13 1 -0.000011016 -0.000001825 0.000001439 14 6 0.000048699 0.000053256 0.000037312 15 1 -0.000025159 -0.000008644 0.000036609 16 1 0.000028812 -0.000006882 -0.000027448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137300 RMS 0.000042847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091168 RMS 0.000020126 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08943 0.00219 0.00534 0.00681 0.00807 Eigenvalues --- 0.01210 0.01349 0.01491 0.01544 0.01854 Eigenvalues --- 0.02089 0.02324 0.02576 0.02756 0.03018 Eigenvalues --- 0.03409 0.03940 0.04414 0.04841 0.05381 Eigenvalues --- 0.05813 0.06193 0.06549 0.08015 0.09338 Eigenvalues --- 0.10747 0.10983 0.12098 0.21785 0.22699 Eigenvalues --- 0.24982 0.26111 0.26429 0.27087 0.27236 Eigenvalues --- 0.27345 0.27683 0.27940 0.39956 0.61087 Eigenvalues --- 0.62568 0.68948 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D46 D35 1 0.55807 0.50264 0.22279 0.19804 -0.18616 A26 D32 D6 D1 R13 1 0.17105 -0.16431 0.14896 -0.14518 0.14094 RFO step: Lambda0=2.689571812D-08 Lambda=-1.52389157D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00218387 RMS(Int)= 0.00000387 Iteration 2 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04625 0.00002 0.00000 -0.00008 -0.00008 2.04617 R2 2.04723 0.00002 0.00000 -0.00005 -0.00005 2.04717 R3 2.61110 0.00009 0.00000 -0.00002 -0.00002 2.61109 R4 3.99329 -0.00004 0.00000 0.00301 0.00301 3.99630 R5 4.40676 0.00002 0.00000 0.00192 0.00192 4.40868 R6 2.04710 0.00001 0.00000 0.00012 0.00012 2.04721 R7 2.04606 0.00001 0.00000 0.00014 0.00014 2.04620 R8 3.99842 -0.00001 0.00000 -0.00239 -0.00239 3.99603 R9 4.40755 0.00000 0.00000 0.00084 0.00084 4.40839 R10 4.29500 0.00002 0.00000 0.00399 0.00399 4.29898 R11 2.05923 0.00000 0.00000 -0.00006 -0.00006 2.05917 R12 2.60736 -0.00003 0.00000 0.00003 0.00003 2.60739 R13 2.66637 0.00007 0.00000 0.00027 0.00028 2.66665 R14 2.04452 0.00000 0.00000 0.00003 0.00003 2.04456 R15 2.05131 0.00000 0.00000 0.00010 0.00010 2.05140 R16 2.05918 0.00000 0.00000 0.00001 0.00001 2.05918 R17 2.60741 0.00009 0.00000 -0.00013 -0.00013 2.60728 R18 2.05139 0.00002 0.00000 0.00000 0.00001 2.05140 R19 2.04463 0.00000 0.00000 -0.00010 -0.00010 2.04452 A1 1.99297 -0.00001 0.00000 0.00016 0.00016 1.99313 A2 2.11008 0.00000 0.00000 0.00012 0.00012 2.11020 A3 1.56329 0.00001 0.00000 0.00071 0.00071 1.56401 A4 1.28353 0.00000 0.00000 -0.00067 -0.00067 1.28285 A5 2.10515 0.00002 0.00000 0.00057 0.00056 2.10571 A6 1.57497 -0.00001 0.00000 -0.00247 -0.00247 1.57250 A7 2.04656 -0.00001 0.00000 -0.00309 -0.00308 2.04348 A8 1.91802 -0.00002 0.00000 -0.00034 -0.00035 1.91767 A9 1.71894 -0.00002 0.00000 0.00150 0.00149 1.72043 A10 2.10603 0.00001 0.00000 -0.00032 -0.00032 2.10571 A11 2.11014 -0.00002 0.00000 -0.00005 -0.00005 2.11009 A12 1.91796 0.00002 0.00000 0.00018 0.00018 1.91813 A13 1.72376 0.00000 0.00000 -0.00187 -0.00187 1.72189 A14 1.99370 0.00000 0.00000 -0.00045 -0.00045 1.99325 A15 1.56982 0.00000 0.00000 0.00213 0.00213 1.57195 A16 2.04010 0.00001 0.00000 0.00258 0.00258 2.04268 A17 1.56436 0.00000 0.00000 -0.00030 -0.00030 1.56407 A18 2.09663 0.00000 0.00000 0.00023 0.00023 2.09686 A19 2.06535 0.00000 0.00000 0.00013 0.00013 2.06547 A20 2.10720 -0.00001 0.00000 -0.00038 -0.00038 2.10681 A21 1.74433 0.00000 0.00000 -0.00004 -0.00004 1.74429 A22 1.78134 0.00001 0.00000 -0.00005 -0.00005 1.78129 A23 2.11105 -0.00001 0.00000 0.00000 0.00000 2.11105 A24 2.12575 -0.00002 0.00000 -0.00063 -0.00063 2.12512 A25 1.97858 0.00002 0.00000 0.00006 0.00006 1.97864 A26 1.42348 -0.00001 0.00000 -0.00318 -0.00318 1.42030 A27 2.06554 0.00000 0.00000 -0.00011 -0.00011 2.06543 A28 2.10677 -0.00001 0.00000 0.00005 0.00005 2.10682 A29 2.09677 0.00001 0.00000 0.00010 0.00010 2.09686 A30 1.74378 0.00000 0.00000 0.00009 0.00009 1.74386 A31 1.78222 -0.00003 0.00000 -0.00117 -0.00117 1.78105 A32 2.12525 -0.00001 0.00000 0.00007 0.00007 2.12532 A33 2.11096 0.00002 0.00000 0.00024 0.00024 2.11120 A34 1.97829 0.00000 0.00000 0.00025 0.00025 1.97854 D1 -2.71120 0.00001 0.00000 -0.00165 -0.00166 -2.71286 D2 0.00528 -0.00002 0.00000 -0.00404 -0.00404 0.00124 D3 1.78620 -0.00001 0.00000 -0.00431 -0.00432 1.78189 D4 1.32807 -0.00001 0.00000 -0.00326 -0.00326 1.32481 D5 0.00049 0.00003 0.00000 0.00070 0.00071 0.00120 D6 2.71698 0.00001 0.00000 -0.00168 -0.00168 2.71530 D7 -1.78529 0.00001 0.00000 -0.00195 -0.00196 -1.78724 D8 -2.24342 0.00002 0.00000 -0.00090 -0.00090 -2.24432 D9 1.79240 0.00001 0.00000 -0.00238 -0.00238 1.79003 D10 -1.77430 -0.00001 0.00000 -0.00476 -0.00476 -1.77906 D11 0.00662 -0.00001 0.00000 -0.00504 -0.00504 0.00159 D12 -0.45151 0.00000 0.00000 -0.00398 -0.00398 -0.45549 D13 2.24824 0.00001 0.00000 -0.00174 -0.00174 2.24650 D14 -1.31847 -0.00001 0.00000 -0.00412 -0.00412 -1.32259 D15 0.46246 -0.00001 0.00000 -0.00440 -0.00440 0.45806 D16 0.00432 0.00000 0.00000 -0.00334 -0.00334 0.00098 D17 -3.05956 0.00001 0.00000 0.00374 0.00374 -3.05582 D18 1.04454 0.00001 0.00000 0.00386 0.00386 1.04841 D19 1.23067 0.00002 0.00000 0.00356 0.00356 1.23423 D20 -0.94841 0.00002 0.00000 0.00369 0.00369 -0.94472 D21 -0.91427 0.00001 0.00000 0.00410 0.00410 -0.91018 D22 -3.09335 0.00001 0.00000 0.00422 0.00422 -3.08913 D23 0.90289 0.00003 0.00000 0.00455 0.00455 0.90744 D24 3.08196 0.00003 0.00000 0.00452 0.00452 3.08648 D25 -1.24078 0.00001 0.00000 0.00394 0.00394 -1.23683 D26 0.93829 0.00001 0.00000 0.00391 0.00391 0.94220 D27 3.04869 0.00001 0.00000 0.00441 0.00441 3.05310 D28 -1.05543 0.00001 0.00000 0.00438 0.00438 -1.05105 D29 -0.86661 -0.00002 0.00000 -0.00341 -0.00340 -0.87001 D30 1.91960 0.00001 0.00000 -0.00069 -0.00069 1.91891 D31 -0.01150 0.00000 0.00000 -0.00060 -0.00060 -0.01210 D32 -2.74007 0.00001 0.00000 0.00103 0.00103 -2.73904 D33 -1.03991 0.00001 0.00000 -0.00055 -0.00055 -1.04046 D34 -2.97100 0.00000 0.00000 -0.00046 -0.00046 -2.97146 D35 0.58361 0.00001 0.00000 0.00117 0.00117 0.58478 D36 0.00124 0.00000 0.00000 -0.00127 -0.00127 -0.00004 D37 -2.96091 -0.00001 0.00000 -0.00152 -0.00152 -2.96243 D38 2.96393 0.00000 0.00000 -0.00139 -0.00140 2.96254 D39 0.00178 -0.00001 0.00000 -0.00164 -0.00164 0.00014 D40 -2.13997 -0.00002 0.00000 -0.00224 -0.00223 -2.14220 D41 1.38598 0.00000 0.00000 -0.00072 -0.00072 1.38526 D42 1.04100 0.00002 0.00000 -0.00015 -0.00016 1.04084 D43 -0.58446 -0.00001 0.00000 0.00026 0.00026 -0.58420 D44 2.97275 -0.00001 0.00000 -0.00144 -0.00144 2.97131 D45 -1.91795 0.00001 0.00000 -0.00038 -0.00038 -1.91834 D46 2.73978 -0.00002 0.00000 0.00003 0.00003 2.73980 D47 0.01380 -0.00002 0.00000 -0.00167 -0.00167 0.01213 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.007816 0.001800 NO RMS Displacement 0.002184 0.001200 NO Predicted change in Energy=-7.484603D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357256 0.867499 -0.238539 2 1 0 1.799828 1.489154 0.529642 3 1 0 1.137809 1.390696 -1.161405 4 6 0 1.531851 -0.503129 -0.230279 5 1 0 1.453058 -1.075412 -1.146744 6 1 0 2.114049 -0.984847 0.545256 7 6 0 -1.160757 -0.860637 -0.298934 8 1 0 -1.666212 -1.450104 -1.063401 9 6 0 -0.209584 -1.446115 0.511165 10 1 0 0.039779 -2.493945 0.408922 11 1 0 0.042626 -1.036470 1.484310 12 6 0 -1.338741 0.539206 -0.305736 13 1 0 -1.974678 0.976061 -1.075233 14 6 0 -0.565251 1.351786 0.497406 15 1 0 -0.219054 1.027635 1.473880 16 1 0 -0.585710 2.427636 0.384851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082787 0.000000 3 H 1.083317 1.818682 0.000000 4 C 1.381729 2.149066 2.146821 0.000000 5 H 2.146839 3.083426 2.486219 1.083339 0.000000 6 H 2.149013 2.493925 3.083658 1.082802 1.818783 7 C 3.054585 3.869511 3.331030 2.717105 2.756255 8 H 3.897825 4.815647 3.992779 3.437798 3.142799 9 C 2.893070 3.557230 3.558154 2.114606 2.377070 10 H 3.668004 4.356308 4.331516 2.568696 2.535683 11 H 2.884711 3.221478 3.753714 2.332821 2.985512 12 C 2.716743 3.383914 2.755087 3.054906 3.332931 13 H 3.437095 4.133495 3.141166 3.898422 3.995376 14 C 2.114753 2.369284 2.377727 2.892762 3.559226 15 H 2.332975 2.276064 2.986238 2.883238 3.753190 16 H 2.568610 2.567587 2.537059 3.667674 4.332863 6 7 8 9 10 6 H 0.000000 7 C 3.384145 0.000000 8 H 4.134563 1.089664 0.000000 9 C 2.369219 1.379773 2.145003 0.000000 10 H 2.568765 2.147101 2.483494 1.081934 0.000000 11 H 2.274924 2.158473 3.095489 1.085556 1.811271 12 C 3.868938 1.411129 2.153752 2.425659 3.407500 13 H 4.815478 2.153733 2.445725 3.391040 4.278048 14 C 3.555389 2.425613 3.390991 2.820450 3.894038 15 H 3.218042 2.755947 3.830307 2.654496 3.688177 16 H 4.354247 3.407488 4.278058 3.894018 4.961227 11 12 13 14 15 11 H 0.000000 12 C 2.755938 0.000000 13 H 3.830282 1.089672 0.000000 14 C 2.654667 1.379714 2.144959 0.000000 15 H 2.080652 2.158540 3.095618 1.085554 0.000000 16 H 3.688312 2.147122 2.483575 1.081915 1.811194 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 -1.456328 -0.690845 -0.254582 2 1 0 -1.984226 -1.247739 0.509368 3 1 0 -1.292193 -1.242270 -1.172496 4 6 0 -1.456574 0.690883 -0.253399 5 1 0 -1.293732 1.243948 -1.170582 6 1 0 -1.983762 1.246185 0.512221 7 6 0 1.260306 0.705381 -0.285271 8 1 0 1.846464 1.222429 -1.044513 9 6 0 0.379762 1.410352 0.509356 10 1 0 0.266097 2.480736 0.400079 11 1 0 0.064670 1.040796 1.480220 12 6 0 1.260205 -0.705747 -0.284851 13 1 0 1.846279 -1.223296 -1.043827 14 6 0 0.379488 -1.410098 0.510032 15 1 0 0.063771 -1.039855 1.480429 16 1 0 0.265478 -2.480491 0.401397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992905 3.8662034 2.4556778 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0474433149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000120 -0.000033 -0.001426 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112860250848 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010263 0.000035561 0.000012513 2 1 -0.000015473 -0.000000107 0.000017056 3 1 -0.000000859 0.000005414 -0.000008855 4 6 0.000004915 -0.000053135 -0.000005656 5 1 -0.000014767 -0.000004154 0.000005417 6 1 0.000013459 0.000001496 -0.000006367 7 6 -0.000003578 0.000030213 -0.000007421 8 1 0.000000664 0.000002106 -0.000003076 9 6 -0.000005840 -0.000009529 0.000008693 10 1 0.000002059 0.000003665 0.000003860 11 1 0.000011849 0.000003985 -0.000001929 12 6 -0.000021190 -0.000059719 -0.000038540 13 1 -0.000006886 -0.000001139 0.000003919 14 6 0.000066415 0.000043396 0.000015943 15 1 -0.000004517 -0.000005136 0.000001978 16 1 -0.000015988 0.000007081 0.000002465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066415 RMS 0.000020102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056454 RMS 0.000009225 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08925 0.00155 0.00506 0.00661 0.00809 Eigenvalues --- 0.01210 0.01347 0.01503 0.01559 0.01854 Eigenvalues --- 0.02086 0.02313 0.02581 0.02754 0.03026 Eigenvalues --- 0.03409 0.03944 0.04413 0.04844 0.05384 Eigenvalues --- 0.05814 0.06197 0.06549 0.08013 0.09356 Eigenvalues --- 0.10747 0.10983 0.12098 0.21784 0.22699 Eigenvalues --- 0.24982 0.26111 0.26429 0.27087 0.27235 Eigenvalues --- 0.27345 0.27683 0.27939 0.39986 0.61086 Eigenvalues --- 0.62567 0.68945 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D46 D35 1 0.56040 0.50131 0.22334 0.19855 -0.18532 A26 D32 D6 D1 R13 1 0.17169 -0.16343 0.14903 -0.14446 0.14068 RFO step: Lambda0=7.704180148D-09 Lambda=-1.43037645D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069966 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04617 0.00001 0.00000 0.00000 0.00000 2.04617 R2 2.04717 0.00001 0.00000 0.00002 0.00002 2.04719 R3 2.61109 0.00005 0.00000 0.00003 0.00003 2.61112 R4 3.99630 -0.00002 0.00000 0.00037 0.00037 3.99667 R5 4.40868 0.00000 0.00000 -0.00033 -0.00033 4.40835 R6 2.04721 0.00000 0.00000 0.00000 0.00000 2.04721 R7 2.04620 0.00000 0.00000 0.00001 0.00001 2.04621 R8 3.99603 -0.00001 0.00000 -0.00022 -0.00022 3.99581 R9 4.40839 -0.00001 0.00000 0.00013 0.00013 4.40852 R10 4.29898 0.00000 0.00000 0.00121 0.00121 4.30019 R11 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R12 2.60739 0.00002 0.00000 0.00000 0.00000 2.60740 R13 2.66665 -0.00002 0.00000 -0.00003 -0.00003 2.66662 R14 2.04456 0.00000 0.00000 -0.00001 -0.00001 2.04455 R15 2.05140 0.00000 0.00000 0.00003 0.00003 2.05143 R16 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R17 2.60728 0.00006 0.00000 0.00004 0.00004 2.60732 R18 2.05140 0.00000 0.00000 -0.00002 -0.00001 2.05138 R19 2.04452 0.00001 0.00000 0.00001 0.00001 2.04453 A1 1.99313 0.00000 0.00000 0.00013 0.00013 1.99326 A2 2.11020 0.00000 0.00000 -0.00002 -0.00002 2.11018 A3 1.56401 -0.00001 0.00000 -0.00018 -0.00018 1.56382 A4 1.28285 -0.00001 0.00000 -0.00069 -0.00069 1.28217 A5 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A6 1.57250 0.00000 0.00000 -0.00045 -0.00045 1.57206 A7 2.04348 0.00000 0.00000 -0.00055 -0.00055 2.04293 A8 1.91767 0.00001 0.00000 0.00035 0.00035 1.91802 A9 1.72043 0.00000 0.00000 0.00083 0.00083 1.72126 A10 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A11 2.11009 0.00000 0.00000 0.00004 0.00004 2.11013 A12 1.91813 -0.00001 0.00000 -0.00034 -0.00034 1.91779 A13 1.72189 -0.00001 0.00000 -0.00086 -0.00086 1.72103 A14 1.99325 0.00000 0.00000 -0.00007 -0.00007 1.99318 A15 1.57195 0.00000 0.00000 0.00038 0.00038 1.57233 A16 2.04268 0.00000 0.00000 0.00052 0.00052 2.04320 A17 1.56407 0.00001 0.00000 0.00003 0.00003 1.56410 A18 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A19 2.06547 -0.00001 0.00000 -0.00002 -0.00002 2.06546 A20 2.10681 0.00001 0.00000 0.00002 0.00002 2.10683 A21 1.74429 0.00000 0.00000 -0.00015 -0.00015 1.74414 A22 1.78129 0.00000 0.00000 -0.00015 -0.00015 1.78114 A23 2.11105 0.00000 0.00000 0.00007 0.00007 2.11112 A24 2.12512 0.00000 0.00000 0.00004 0.00004 2.12515 A25 1.97864 0.00000 0.00000 -0.00005 -0.00005 1.97860 A26 1.42030 0.00000 0.00000 -0.00062 -0.00062 1.41968 A27 2.06543 0.00000 0.00000 0.00001 0.00001 2.06544 A28 2.10682 0.00000 0.00000 0.00004 0.00004 2.10686 A29 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09685 A30 1.74386 -0.00001 0.00000 0.00004 0.00004 1.74391 A31 1.78105 0.00001 0.00000 0.00045 0.00045 1.78150 A32 2.12532 -0.00001 0.00000 -0.00006 -0.00006 2.12526 A33 2.11120 0.00000 0.00000 -0.00008 -0.00008 2.11113 A34 1.97854 0.00001 0.00000 0.00008 0.00008 1.97863 D1 -2.71286 -0.00001 0.00000 -0.00133 -0.00133 -2.71418 D2 0.00124 -0.00001 0.00000 -0.00141 -0.00141 -0.00017 D3 1.78189 0.00000 0.00000 -0.00158 -0.00158 1.78031 D4 1.32481 -0.00001 0.00000 -0.00127 -0.00127 1.32354 D5 0.00120 0.00000 0.00000 -0.00100 -0.00100 0.00020 D6 2.71530 0.00000 0.00000 -0.00108 -0.00108 2.71422 D7 -1.78724 0.00000 0.00000 -0.00125 -0.00125 -1.78849 D8 -2.24432 0.00000 0.00000 -0.00095 -0.00095 -2.24526 D9 1.79003 -0.00001 0.00000 -0.00132 -0.00132 1.78870 D10 -1.77906 0.00000 0.00000 -0.00141 -0.00141 -1.78047 D11 0.00159 0.00000 0.00000 -0.00158 -0.00158 0.00001 D12 -0.45549 0.00000 0.00000 -0.00127 -0.00127 -0.45676 D13 2.24650 -0.00001 0.00000 -0.00100 -0.00100 2.24549 D14 -1.32259 0.00000 0.00000 -0.00109 -0.00109 -1.32367 D15 0.45806 0.00000 0.00000 -0.00126 -0.00126 0.45680 D16 0.00098 0.00000 0.00000 -0.00095 -0.00095 0.00003 D17 -3.05582 0.00000 0.00000 0.00142 0.00142 -3.05441 D18 1.04841 0.00000 0.00000 0.00133 0.00133 1.04973 D19 1.23423 0.00000 0.00000 0.00129 0.00129 1.23552 D20 -0.94472 0.00000 0.00000 0.00119 0.00119 -0.94353 D21 -0.91018 0.00001 0.00000 0.00140 0.00140 -0.90878 D22 -3.08913 0.00000 0.00000 0.00130 0.00130 -3.08783 D23 0.90744 0.00000 0.00000 0.00139 0.00139 0.90883 D24 3.08648 0.00000 0.00000 0.00135 0.00135 3.08783 D25 -1.23683 0.00000 0.00000 0.00130 0.00130 -1.23553 D26 0.94220 0.00000 0.00000 0.00126 0.00126 0.94346 D27 3.05310 0.00000 0.00000 0.00137 0.00137 3.05447 D28 -1.05105 0.00000 0.00000 0.00133 0.00133 -1.04971 D29 -0.87001 0.00000 0.00000 -0.00100 -0.00100 -0.87101 D30 1.91891 0.00000 0.00000 -0.00042 -0.00042 1.91849 D31 -0.01210 0.00000 0.00000 -0.00015 -0.00015 -0.01225 D32 -2.73904 0.00000 0.00000 -0.00031 -0.00031 -2.73935 D33 -1.04046 0.00000 0.00000 -0.00042 -0.00042 -1.04088 D34 -2.97146 0.00000 0.00000 -0.00016 -0.00016 -2.97162 D35 0.58478 -0.00001 0.00000 -0.00031 -0.00031 0.58447 D36 -0.00004 0.00000 0.00000 0.00012 0.00012 0.00009 D37 -2.96243 0.00000 0.00000 -0.00008 -0.00008 -2.96251 D38 2.96254 0.00001 0.00000 0.00013 0.00013 2.96267 D39 0.00014 0.00000 0.00000 -0.00008 -0.00008 0.00007 D40 -2.14220 0.00000 0.00000 -0.00026 -0.00026 -2.14246 D41 1.38526 0.00000 0.00000 -0.00043 -0.00043 1.38483 D42 1.04084 0.00000 0.00000 -0.00038 -0.00038 1.04046 D43 -0.58420 0.00000 0.00000 0.00003 0.00003 -0.58418 D44 2.97131 0.00001 0.00000 0.00017 0.00017 2.97148 D45 -1.91834 0.00000 0.00000 -0.00059 -0.00059 -1.91893 D46 2.73980 -0.00001 0.00000 -0.00018 -0.00018 2.73962 D47 0.01213 0.00001 0.00000 -0.00004 -0.00004 0.01209 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002685 0.001800 NO RMS Displacement 0.000700 0.001200 YES Predicted change in Energy=-6.766603D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357460 0.867285 -0.237991 2 1 0 1.799643 1.488132 0.531063 3 1 0 1.138447 1.391330 -1.160490 4 6 0 1.531775 -0.503401 -0.230857 5 1 0 1.452281 -1.074992 -1.147692 6 1 0 2.114422 -0.985849 0.543891 7 6 0 -1.160619 -0.860678 -0.298777 8 1 0 -1.665984 -1.450395 -1.063115 9 6 0 -0.209416 -1.445851 0.511510 10 1 0 0.040006 -2.493702 0.409693 11 1 0 0.042945 -1.035793 1.484459 12 6 0 -1.338766 0.539126 -0.305957 13 1 0 -1.974820 0.975696 -1.075522 14 6 0 -0.565479 1.352060 0.497061 15 1 0 -0.219366 1.028169 1.473642 16 1 0 -0.586260 2.427879 0.384242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082784 0.000000 3 H 1.083326 1.818764 0.000000 4 C 1.381744 2.149065 2.146842 0.000000 5 H 2.146854 3.083583 2.486242 1.083338 0.000000 6 H 2.149055 2.493960 3.083573 1.082806 1.818744 7 C 3.054549 3.868940 3.331636 2.716845 2.755691 8 H 3.897907 4.815280 3.993710 3.437312 3.141920 9 C 2.892654 3.555975 3.558358 2.114489 2.377335 10 H 3.667616 4.355004 4.331919 2.568458 2.536278 11 H 2.883832 3.219496 3.753240 2.332888 2.985964 12 C 2.716973 3.383907 2.755551 3.054915 3.332242 13 H 3.437630 4.134039 3.142038 3.898384 3.994440 14 C 2.114947 2.369277 2.377474 2.893281 3.559094 15 H 2.332799 2.275174 2.985665 2.884011 3.753542 16 H 2.569178 2.568505 2.536778 3.668355 4.332733 6 7 8 9 10 6 H 0.000000 7 C 3.384029 0.000000 8 H 4.133974 1.089666 0.000000 9 C 2.369150 1.379775 2.145007 0.000000 10 H 2.568041 2.147137 2.483557 1.081929 0.000000 11 H 2.275562 2.158509 3.095556 1.085571 1.811251 12 C 3.869406 1.411112 2.153730 2.425658 3.407523 13 H 4.815814 2.153723 2.445700 3.391049 4.278096 14 C 3.556667 2.425645 3.391019 2.820513 3.894115 15 H 3.219825 2.755933 3.830290 2.654538 3.688202 16 H 4.355768 3.407493 4.278043 3.894098 4.961333 11 12 13 14 15 11 H 0.000000 12 C 2.755918 0.000000 13 H 3.830270 1.089673 0.000000 14 C 2.654614 1.379736 2.144973 0.000000 15 H 2.080592 2.158517 3.095579 1.085546 0.000000 16 H 3.688279 2.147098 2.483515 1.081919 1.811241 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 -1.455019 -0.693701 -0.254055 2 1 0 -1.981259 -1.250987 0.510749 3 1 0 -1.290251 -1.245529 -1.171624 4 6 0 -1.457904 0.688040 -0.253944 5 1 0 -1.295623 1.240708 -1.171465 6 1 0 -1.986618 1.242967 0.510900 7 6 0 1.258688 0.708120 -0.285078 8 1 0 1.843686 1.226700 -1.044172 9 6 0 0.376573 1.410889 0.509761 10 1 0 0.260571 2.481063 0.400949 11 1 0 0.062069 1.040237 1.480415 12 6 0 1.261760 -0.702990 -0.285085 13 1 0 1.849088 -1.218994 -1.044146 14 6 0 0.382702 -1.409617 0.509651 15 1 0 0.066245 -1.040350 1.480170 16 1 0 0.271295 -2.480258 0.400719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991658 3.8662053 2.4556557 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0470331607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000048 -0.000001 -0.001058 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112860190593 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005778 0.000024116 -0.000006577 2 1 0.000003196 0.000001256 0.000002770 3 1 -0.000004655 0.000003488 0.000001297 4 6 -0.000005346 -0.000013921 0.000007133 5 1 -0.000006358 -0.000000756 0.000001200 6 1 -0.000001282 0.000001860 0.000001645 7 6 -0.000003973 0.000006321 -0.000002482 8 1 -0.000000619 0.000000100 0.000000098 9 6 0.000006045 -0.000008677 0.000003213 10 1 -0.000004881 -0.000001085 0.000001389 11 1 0.000004682 0.000001580 -0.000006031 12 6 -0.000007840 -0.000018969 -0.000015014 13 1 -0.000000295 -0.000000608 -0.000000675 14 6 0.000013364 0.000005960 0.000007237 15 1 -0.000001679 -0.000000710 0.000004788 16 1 0.000003860 0.000000044 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024116 RMS 0.000006868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022628 RMS 0.000003879 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08931 0.00131 0.00485 0.00625 0.00818 Eigenvalues --- 0.01207 0.01346 0.01507 0.01572 0.01857 Eigenvalues --- 0.02082 0.02316 0.02582 0.02749 0.03024 Eigenvalues --- 0.03414 0.03948 0.04409 0.04838 0.05386 Eigenvalues --- 0.05819 0.06191 0.06551 0.08012 0.09370 Eigenvalues --- 0.10746 0.10982 0.12098 0.21784 0.22700 Eigenvalues --- 0.24982 0.26111 0.26430 0.27087 0.27235 Eigenvalues --- 0.27344 0.27682 0.27938 0.39998 0.61076 Eigenvalues --- 0.62565 0.68929 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D46 D35 1 0.56744 0.49587 0.22516 0.20001 -0.18199 A26 D32 D6 D1 R13 1 0.17060 -0.16002 0.15006 -0.14148 0.14075 RFO step: Lambda0=9.082085847D-10 Lambda=-3.21587375D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026403 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04617 0.00000 0.00000 0.00003 0.00003 2.04619 R2 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R3 2.61112 0.00002 0.00000 0.00002 0.00002 2.61114 R4 3.99667 -0.00001 0.00000 -0.00044 -0.00044 3.99623 R5 4.40835 0.00000 0.00000 0.00012 0.00012 4.40847 R6 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R7 2.04621 0.00000 0.00000 -0.00002 -0.00002 2.04619 R8 3.99581 0.00000 0.00000 0.00048 0.00048 3.99628 R9 4.40852 0.00000 0.00000 -0.00022 -0.00022 4.40830 R10 4.30019 0.00000 0.00000 -0.00031 -0.00031 4.29988 R11 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R12 2.60740 0.00000 0.00000 -0.00003 -0.00003 2.60737 R13 2.66662 -0.00001 0.00000 -0.00001 -0.00001 2.66661 R14 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R15 2.05143 0.00000 0.00000 -0.00002 -0.00002 2.05141 R16 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R17 2.60732 0.00002 0.00000 0.00005 0.00005 2.60738 R18 2.05138 0.00000 0.00000 0.00002 0.00002 2.05141 R19 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A1 1.99326 0.00000 0.00000 -0.00003 -0.00003 1.99323 A2 2.11018 0.00000 0.00000 -0.00006 -0.00006 2.11012 A3 1.56382 0.00000 0.00000 0.00032 0.00032 1.56414 A4 1.28217 0.00000 0.00000 0.00021 0.00021 1.28238 A5 2.10571 0.00000 0.00000 0.00006 0.00006 2.10577 A6 1.57206 0.00000 0.00000 -0.00002 -0.00002 1.57204 A7 2.04293 0.00000 0.00000 -0.00005 -0.00005 2.04288 A8 1.91802 -0.00001 0.00000 -0.00020 -0.00020 1.91781 A9 1.72126 -0.00001 0.00000 -0.00008 -0.00008 1.72118 A10 2.10571 0.00000 0.00000 0.00001 0.00001 2.10572 A11 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A12 1.91779 0.00001 0.00000 0.00019 0.00019 1.91798 A13 1.72103 0.00000 0.00000 0.00006 0.00006 1.72109 A14 1.99318 0.00000 0.00000 0.00007 0.00007 1.99324 A15 1.57233 0.00000 0.00000 -0.00023 -0.00023 1.57210 A16 2.04320 0.00000 0.00000 -0.00018 -0.00018 2.04302 A17 1.56410 0.00000 0.00000 -0.00015 -0.00015 1.56395 A18 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A19 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A20 2.10683 0.00000 0.00000 0.00000 0.00000 2.10683 A21 1.74414 0.00000 0.00000 -0.00018 -0.00018 1.74396 A22 1.78114 0.00000 0.00000 0.00032 0.00032 1.78147 A23 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A24 2.12515 0.00000 0.00000 0.00006 0.00006 2.12522 A25 1.97860 0.00000 0.00000 0.00001 0.00001 1.97860 A26 1.41968 0.00000 0.00000 0.00022 0.00022 1.41990 A27 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A28 2.10686 0.00000 0.00000 -0.00001 -0.00001 2.10685 A29 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A30 1.74391 0.00000 0.00000 0.00018 0.00018 1.74408 A31 1.78150 -0.00001 0.00000 -0.00030 -0.00030 1.78119 A32 2.12526 0.00000 0.00000 -0.00005 -0.00005 2.12521 A33 2.11113 0.00000 0.00000 0.00000 0.00000 2.11112 A34 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 D1 -2.71418 0.00000 0.00000 -0.00026 -0.00026 -2.71445 D2 -0.00017 0.00000 0.00000 -0.00005 -0.00005 -0.00021 D3 1.78031 0.00000 0.00000 -0.00011 -0.00011 1.78020 D4 1.32354 0.00000 0.00000 -0.00008 -0.00008 1.32346 D5 0.00020 0.00000 0.00000 -0.00037 -0.00037 -0.00017 D6 2.71422 0.00000 0.00000 -0.00015 -0.00015 2.71407 D7 -1.78849 0.00000 0.00000 -0.00021 -0.00021 -1.78871 D8 -2.24526 0.00000 0.00000 -0.00018 -0.00018 -2.24544 D9 1.78870 0.00000 0.00000 -0.00050 -0.00050 1.78820 D10 -1.78047 0.00000 0.00000 -0.00029 -0.00029 -1.78075 D11 0.00001 0.00000 0.00000 -0.00035 -0.00035 -0.00034 D12 -0.45676 0.00000 0.00000 -0.00031 -0.00031 -0.45707 D13 2.24549 0.00000 0.00000 -0.00047 -0.00047 2.24503 D14 -1.32367 0.00000 0.00000 -0.00025 -0.00025 -1.32392 D15 0.45680 0.00000 0.00000 -0.00031 -0.00031 0.45649 D16 0.00003 0.00000 0.00000 -0.00028 -0.00028 -0.00025 D17 -3.05441 0.00000 0.00000 0.00021 0.00021 -3.05420 D18 1.04973 0.00000 0.00000 0.00025 0.00025 1.04999 D19 1.23552 0.00000 0.00000 0.00024 0.00024 1.23576 D20 -0.94353 0.00000 0.00000 0.00029 0.00029 -0.94324 D21 -0.90878 0.00000 0.00000 0.00024 0.00024 -0.90854 D22 -3.08783 0.00000 0.00000 0.00028 0.00028 -3.08755 D23 0.90883 0.00000 0.00000 0.00025 0.00025 0.90909 D24 3.08783 0.00000 0.00000 0.00031 0.00031 3.08814 D25 -1.23553 0.00000 0.00000 0.00030 0.00030 -1.23524 D26 0.94346 0.00000 0.00000 0.00035 0.00035 0.94382 D27 3.05447 0.00000 0.00000 0.00023 0.00023 3.05470 D28 -1.04971 0.00000 0.00000 0.00029 0.00029 -1.04943 D29 -0.87101 0.00000 0.00000 -0.00037 -0.00037 -0.87138 D30 1.91849 0.00000 0.00000 0.00031 0.00031 1.91880 D31 -0.01225 0.00000 0.00000 0.00003 0.00003 -0.01222 D32 -2.73935 0.00000 0.00000 -0.00020 -0.00020 -2.73954 D33 -1.04088 0.00000 0.00000 0.00028 0.00028 -1.04059 D34 -2.97162 0.00000 0.00000 0.00000 0.00000 -2.97162 D35 0.58447 0.00000 0.00000 -0.00022 -0.00022 0.58425 D36 0.00009 0.00000 0.00000 -0.00024 -0.00024 -0.00015 D37 -2.96251 0.00000 0.00000 -0.00024 -0.00024 -2.96275 D38 2.96267 0.00000 0.00000 -0.00021 -0.00021 2.96245 D39 0.00007 0.00000 0.00000 -0.00021 -0.00021 -0.00015 D40 -2.14246 0.00000 0.00000 0.00033 0.00033 -2.14213 D41 1.38483 0.00000 0.00000 0.00012 0.00012 1.38496 D42 1.04046 0.00001 0.00000 0.00030 0.00030 1.04076 D43 -0.58418 0.00000 0.00000 -0.00012 -0.00012 -0.58430 D44 2.97148 0.00000 0.00000 0.00005 0.00005 2.97153 D45 -1.91893 0.00000 0.00000 0.00030 0.00030 -1.91862 D46 2.73962 0.00000 0.00000 -0.00012 -0.00012 2.73950 D47 0.01209 0.00000 0.00000 0.00005 0.00005 0.01214 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000940 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-1.562524D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3817 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1149 -DE/DX = 0.0 ! ! R5 R(1,15) 2.3328 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0833 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0828 -DE/DX = 0.0 ! ! R8 R(4,9) 2.1145 -DE/DX = 0.0 ! ! R9 R(4,11) 2.3329 -DE/DX = 0.0 ! ! R10 R(6,11) 2.2756 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0897 -DE/DX = 0.0 ! ! R12 R(7,9) 1.3798 -DE/DX = 0.0 ! ! R13 R(7,12) 1.4111 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0819 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3797 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0855 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2053 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9043 -DE/DX = 0.0 ! ! A3 A(2,1,14) 89.6003 -DE/DX = 0.0 ! ! A4 A(2,1,15) 73.4627 -DE/DX = 0.0 ! ! A5 A(3,1,4) 120.6483 -DE/DX = 0.0 ! ! A6 A(3,1,14) 90.0723 -DE/DX = 0.0 ! ! A7 A(3,1,15) 117.0511 -DE/DX = 0.0 ! ! A8 A(4,1,14) 109.8944 -DE/DX = 0.0 ! ! A9 A(4,1,15) 98.6211 -DE/DX = 0.0 ! ! A10 A(1,4,5) 120.6485 -DE/DX = 0.0 ! ! A11 A(1,4,6) 120.9016 -DE/DX = 0.0 ! ! A12 A(1,4,9) 109.8813 -DE/DX = 0.0 ! ! A13 A(1,4,11) 98.6078 -DE/DX = 0.0 ! ! A14 A(5,4,6) 114.2007 -DE/DX = 0.0 ! ! A15 A(5,4,9) 90.088 -DE/DX = 0.0 ! ! A16 A(5,4,11) 117.0669 -DE/DX = 0.0 ! ! A17 A(6,4,9) 89.6164 -DE/DX = 0.0 ! ! A18 A(8,7,9) 120.1411 -DE/DX = 0.0 ! ! A19 A(8,7,12) 118.342 -DE/DX = 0.0 ! ! A20 A(9,7,12) 120.7124 -DE/DX = 0.0 ! ! A21 A(4,9,7) 99.9318 -DE/DX = 0.0 ! ! A22 A(4,9,10) 102.0519 -DE/DX = 0.0 ! ! A23 A(7,9,10) 120.9582 -DE/DX = 0.0 ! ! A24 A(7,9,11) 121.7623 -DE/DX = 0.0 ! ! A25 A(10,9,11) 113.3651 -DE/DX = 0.0 ! ! A26 A(6,11,9) 81.3416 -DE/DX = 0.0 ! ! A27 A(7,12,13) 118.3409 -DE/DX = 0.0 ! ! A28 A(7,12,14) 120.7142 -DE/DX = 0.0 ! ! A29 A(13,12,14) 120.1406 -DE/DX = 0.0 ! ! A30 A(1,14,12) 99.9186 -DE/DX = 0.0 ! ! A31 A(1,14,16) 102.0722 -DE/DX = 0.0 ! ! A32 A(12,14,15) 121.7684 -DE/DX = 0.0 ! ! A33 A(12,14,16) 120.9586 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.367 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.5113 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0095 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) 102.0041 -DE/DX = 0.0 ! ! D4 D(2,1,4,11) 75.8333 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 0.0114 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 155.5132 -DE/DX = 0.0 ! ! D7 D(3,1,4,9) -102.4732 -DE/DX = 0.0 ! ! D8 D(3,1,4,11) -128.644 -DE/DX = 0.0 ! ! D9 D(14,1,4,5) 102.4851 -DE/DX = 0.0 ! ! D10 D(14,1,4,6) -102.0132 -DE/DX = 0.0 ! ! D11 D(14,1,4,9) 0.0005 -DE/DX = 0.0 ! ! D12 D(14,1,4,11) -26.1703 -DE/DX = 0.0 ! ! D13 D(15,1,4,5) 128.6573 -DE/DX = 0.0 ! ! D14 D(15,1,4,6) -75.8409 -DE/DX = 0.0 ! ! D15 D(15,1,4,9) 26.1727 -DE/DX = 0.0 ! ! D16 D(15,1,4,11) 0.0019 -DE/DX = 0.0 ! ! D17 D(2,1,14,12) -175.0046 -DE/DX = 0.0 ! ! D18 D(2,1,14,16) 60.1452 -DE/DX = 0.0 ! ! D19 D(3,1,14,12) 70.79 -DE/DX = 0.0 ! ! D20 D(3,1,14,16) -54.0602 -DE/DX = 0.0 ! ! D21 D(4,1,14,12) -52.0693 -DE/DX = 0.0 ! ! D22 D(4,1,14,16) -176.9195 -DE/DX = 0.0 ! ! D23 D(1,4,9,7) 52.0723 -DE/DX = 0.0 ! ! D24 D(1,4,9,10) 176.9197 -DE/DX = 0.0 ! ! D25 D(5,4,9,7) -70.7909 -DE/DX = 0.0 ! ! D26 D(5,4,9,10) 54.0565 -DE/DX = 0.0 ! ! D27 D(6,4,9,7) 175.0084 -DE/DX = 0.0 ! ! D28 D(6,4,9,10) -60.1441 -DE/DX = 0.0 ! ! D29 D(9,6,11,4) -49.9052 -DE/DX = 0.0 ! ! D30 D(8,7,9,4) 109.9214 -DE/DX = 0.0 ! ! D31 D(8,7,9,10) -0.702 -DE/DX = 0.0 ! ! D32 D(8,7,9,11) -156.953 -DE/DX = 0.0 ! ! D33 D(12,7,9,4) -59.6379 -DE/DX = 0.0 ! ! D34 D(12,7,9,10) -170.2613 -DE/DX = 0.0 ! ! D35 D(12,7,9,11) 33.4878 -DE/DX = 0.0 ! ! D36 D(8,7,12,13) 0.005 -DE/DX = 0.0 ! ! D37 D(8,7,12,14) -169.7394 -DE/DX = 0.0 ! ! D38 D(9,7,12,13) 169.7482 -DE/DX = 0.0 ! ! D39 D(9,7,12,14) 0.0039 -DE/DX = 0.0 ! ! D40 D(7,9,11,6) -122.754 -DE/DX = 0.0 ! ! D41 D(10,9,11,6) 79.3452 -DE/DX = 0.0 ! ! D42 D(7,12,14,1) 59.614 -DE/DX = 0.0 ! ! D43 D(7,12,14,15) -33.4709 -DE/DX = 0.0 ! ! D44 D(7,12,14,16) 170.2533 -DE/DX = 0.0 ! ! D45 D(13,12,14,1) -109.9464 -DE/DX = 0.0 ! ! D46 D(13,12,14,15) 156.9687 -DE/DX = 0.0 ! ! D47 D(13,12,14,16) 0.6929 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357460 0.867285 -0.237991 2 1 0 1.799643 1.488132 0.531063 3 1 0 1.138447 1.391330 -1.160490 4 6 0 1.531775 -0.503401 -0.230857 5 1 0 1.452281 -1.074992 -1.147692 6 1 0 2.114422 -0.985849 0.543891 7 6 0 -1.160619 -0.860678 -0.298777 8 1 0 -1.665984 -1.450395 -1.063115 9 6 0 -0.209416 -1.445851 0.511510 10 1 0 0.040006 -2.493702 0.409693 11 1 0 0.042945 -1.035793 1.484459 12 6 0 -1.338766 0.539126 -0.305957 13 1 0 -1.974820 0.975696 -1.075522 14 6 0 -0.565479 1.352060 0.497061 15 1 0 -0.219366 1.028169 1.473642 16 1 0 -0.586260 2.427879 0.384242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082784 0.000000 3 H 1.083326 1.818764 0.000000 4 C 1.381744 2.149065 2.146842 0.000000 5 H 2.146854 3.083583 2.486242 1.083338 0.000000 6 H 2.149055 2.493960 3.083573 1.082806 1.818744 7 C 3.054549 3.868940 3.331636 2.716845 2.755691 8 H 3.897907 4.815280 3.993710 3.437312 3.141920 9 C 2.892654 3.555975 3.558358 2.114489 2.377335 10 H 3.667616 4.355004 4.331919 2.568458 2.536278 11 H 2.883832 3.219496 3.753240 2.332888 2.985964 12 C 2.716973 3.383907 2.755551 3.054915 3.332242 13 H 3.437630 4.134039 3.142038 3.898384 3.994440 14 C 2.114947 2.369277 2.377474 2.893281 3.559094 15 H 2.332799 2.275174 2.985665 2.884011 3.753542 16 H 2.569178 2.568505 2.536778 3.668355 4.332733 6 7 8 9 10 6 H 0.000000 7 C 3.384029 0.000000 8 H 4.133974 1.089666 0.000000 9 C 2.369150 1.379775 2.145007 0.000000 10 H 2.568041 2.147137 2.483557 1.081929 0.000000 11 H 2.275562 2.158509 3.095556 1.085571 1.811251 12 C 3.869406 1.411112 2.153730 2.425658 3.407523 13 H 4.815814 2.153723 2.445700 3.391049 4.278096 14 C 3.556667 2.425645 3.391019 2.820513 3.894115 15 H 3.219825 2.755933 3.830290 2.654538 3.688202 16 H 4.355768 3.407493 4.278043 3.894098 4.961333 11 12 13 14 15 11 H 0.000000 12 C 2.755918 0.000000 13 H 3.830270 1.089673 0.000000 14 C 2.654614 1.379736 2.144973 0.000000 15 H 2.080592 2.158517 3.095579 1.085546 0.000000 16 H 3.688279 2.147098 2.483515 1.081919 1.811241 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 -1.455019 -0.693701 -0.254055 2 1 0 -1.981259 -1.250987 0.510749 3 1 0 -1.290251 -1.245529 -1.171624 4 6 0 -1.457904 0.688040 -0.253944 5 1 0 -1.295623 1.240708 -1.171465 6 1 0 -1.986618 1.242967 0.510900 7 6 0 1.258688 0.708120 -0.285078 8 1 0 1.843686 1.226700 -1.044172 9 6 0 0.376573 1.410889 0.509761 10 1 0 0.260571 2.481063 0.400949 11 1 0 0.062069 1.040237 1.480415 12 6 0 1.261760 -0.702990 -0.285085 13 1 0 1.849088 -1.218994 -1.044146 14 6 0 0.382702 -1.409617 0.509651 15 1 0 0.066245 -1.040350 1.480170 16 1 0 0.271295 -2.480258 0.400719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991658 3.8662053 2.4556557 ********************************************************************** 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) Virtual (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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.27703 0.50610 -0.11969 -0.12806 -0.40899 2 1PX 0.04579 -0.04517 -0.03294 0.05754 0.03635 3 1PY 0.06296 0.14398 0.08500 -0.08299 0.27852 4 1PZ 0.01256 -0.00509 -0.01091 0.06219 0.00320 5 2 H 1S 0.11321 0.21063 -0.07948 -0.01906 -0.28971 6 3 H 1S 0.11892 0.19658 -0.08220 -0.05946 -0.27194 7 4 C 1S 0.27706 0.50626 0.11901 -0.12793 0.40901 8 1PX 0.04606 -0.04454 0.03270 0.05722 -0.03757 9 1PY -0.06276 -0.14406 0.08533 0.08330 0.27836 10 1PZ 0.01256 -0.00511 0.01094 0.06221 -0.00319 11 5 H 1S 0.11892 0.19669 0.08193 -0.05938 0.27197 12 6 H 1S 0.11321 0.21074 0.07918 -0.01900 0.28971 13 7 C 1S 0.42077 -0.30383 0.28802 -0.26965 -0.18315 14 1PX -0.08904 -0.01605 -0.08354 -0.15032 -0.01572 15 1PY -0.06870 0.06953 0.20443 0.20360 -0.12117 16 1PZ 0.05900 -0.01158 0.06471 0.17738 -0.00876 17 8 H 1S 0.13872 -0.12354 0.13527 -0.18307 -0.11906 18 9 C 1S 0.34938 -0.08901 0.47063 0.36866 -0.04137 19 1PX 0.04167 -0.11791 0.05608 -0.05866 -0.16483 20 1PY -0.09836 0.03957 0.01124 0.08482 0.02277 21 1PZ -0.05785 0.03542 -0.05758 0.12104 0.05064 22 10 H 1S 0.12147 -0.01614 0.22682 0.21651 0.00737 23 11 H 1S 0.16153 -0.00765 0.17524 0.23628 0.03389 24 12 C 1S 0.42077 -0.30420 -0.28766 -0.26960 0.18323 25 1PX -0.08933 -0.01563 0.08269 -0.14945 0.01633 26 1PY 0.06832 -0.06933 0.20488 -0.20430 -0.12110 27 1PZ 0.05899 -0.01166 -0.06469 0.17738 0.00866 28 13 H 1S 0.13872 -0.12371 -0.13511 -0.18304 0.11915 29 14 C 1S 0.34934 -0.08964 -0.47053 0.36869 0.04130 30 1PX 0.04127 -0.11776 -0.05598 -0.05830 0.16473 31 1PY 0.09855 -0.04007 0.01101 -0.08508 0.02339 32 1PZ -0.05784 0.03552 0.05755 0.12101 -0.05073 33 15 H 1S 0.16152 -0.00787 -0.17524 0.23629 -0.03404 34 16 H 1S 0.12144 -0.01645 -0.22679 0.21652 -0.00734 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51235 1 1 C 1S -0.14379 0.01042 -0.00305 -0.02075 0.02204 2 1PX 0.03162 -0.00544 -0.20008 0.11021 0.11454 3 1PY 0.09372 -0.09577 -0.04513 -0.19057 0.56162 4 1PZ 0.04967 -0.13629 0.42619 -0.22207 -0.02994 5 2 H 1S -0.07766 -0.02111 0.28217 -0.07455 -0.25526 6 3 H 1S -0.12470 0.11918 -0.24209 0.19876 -0.17002 7 4 C 1S 0.14380 0.01026 -0.00305 -0.02074 0.02211 8 1PX -0.03205 -0.00579 -0.20027 0.10939 0.11692 9 1PY 0.09360 0.09567 0.04422 0.19108 -0.56112 10 1PZ -0.04977 -0.13626 0.42619 -0.22203 -0.02986 11 5 H 1S 0.12477 0.11908 -0.24207 0.19875 -0.17011 12 6 H 1S 0.07764 -0.02122 0.28216 -0.07454 -0.25515 13 7 C 1S 0.28062 0.00135 0.02508 -0.01992 -0.01969 14 1PX 0.07009 0.12957 0.20774 0.18712 0.13995 15 1PY 0.16681 0.29751 -0.03756 -0.28571 0.05557 16 1PZ -0.11744 -0.23164 -0.13233 -0.16009 -0.07058 17 8 H 1S 0.25964 0.24390 0.13832 0.04719 0.10206 18 9 C 1S -0.23979 0.06013 -0.00924 -0.00422 0.02885 19 1PX 0.15012 0.01473 -0.08331 -0.24095 -0.00976 20 1PY -0.11880 0.34628 0.09853 0.04773 0.04828 21 1PZ -0.25307 -0.15533 0.15883 0.30682 0.14805 22 10 H 1S -0.18738 0.26316 0.05770 0.03533 0.03336 23 11 H 1S -0.24396 -0.14803 0.10462 0.23681 0.10560 24 12 C 1S -0.28059 0.00139 0.02503 -0.01986 -0.01987 25 1PX -0.07082 0.13088 0.20755 0.18585 0.14062 26 1PY 0.16645 -0.29695 0.03849 0.28651 -0.05498 27 1PZ 0.11737 -0.23167 -0.13232 -0.16006 -0.07114 28 13 H 1S -0.25958 0.24394 0.13829 0.04722 0.10242 29 14 C 1S 0.23981 0.06007 -0.00922 -0.00421 0.02871 30 1PX -0.14967 0.01624 -0.08293 -0.24080 -0.00977 31 1PY -0.11955 -0.34617 -0.09891 -0.04861 -0.04982 32 1PZ 0.25299 -0.15540 0.15880 0.30684 0.14770 33 15 H 1S 0.24391 -0.14807 0.10464 0.23690 0.10501 34 16 H 1S 0.18745 0.26311 0.05772 0.03520 0.03443 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42925 1 1 C 1S 0.02239 0.01004 -0.00107 0.00360 0.00033 2 1PX -0.00005 -0.30289 -0.11977 -0.16867 -0.15846 3 1PY -0.00267 -0.03476 0.00150 0.10830 -0.00133 4 1PZ 0.04548 -0.19002 0.26939 -0.04923 0.37583 5 2 H 1S 0.03459 0.02456 0.20546 -0.00882 0.28240 6 3 H 1S -0.02477 0.09205 -0.19957 -0.03134 -0.27945 7 4 C 1S -0.02233 0.01003 0.00111 0.00354 -0.00033 8 1PX 0.00049 -0.30364 0.11847 -0.16820 0.15854 9 1PY -0.00440 0.03352 0.00217 -0.10902 -0.00060 10 1PZ -0.04544 -0.18898 -0.27020 -0.04929 -0.37582 11 5 H 1S 0.02416 0.09130 0.19995 -0.03131 0.27946 12 6 H 1S -0.03535 0.02545 -0.20536 -0.00886 -0.28242 13 7 C 1S -0.06370 0.02324 -0.06553 0.04696 0.02027 14 1PX 0.14294 0.28483 -0.25047 0.04321 0.14711 15 1PY 0.00451 0.18554 -0.02550 -0.38697 -0.00511 16 1PZ -0.20145 0.27569 0.20734 0.19846 -0.13759 17 8 H 1S 0.12711 0.05511 -0.27249 -0.22249 0.16186 18 9 C 1S -0.05069 -0.00716 0.05267 0.00573 -0.01051 19 1PX -0.08856 0.31284 0.11448 0.07357 -0.10585 20 1PY 0.48454 -0.04565 0.01153 0.33012 -0.05711 21 1PZ -0.11745 0.22696 -0.29424 -0.03738 0.23673 22 10 H 1S 0.34738 -0.08505 0.05360 0.26973 -0.06254 23 11 H 1S -0.18656 0.09175 -0.20027 -0.15852 0.18450 24 12 C 1S 0.06364 0.02294 0.06563 0.04697 -0.02029 25 1PX -0.14262 0.28442 0.25191 0.04152 -0.14719 26 1PY 0.00360 -0.18417 -0.02531 0.38715 -0.00565 27 1PZ 0.20123 0.27665 -0.20607 0.19843 0.13747 28 13 H 1S -0.12679 0.05384 0.27278 -0.22246 -0.16190 29 14 C 1S 0.05077 -0.00688 -0.05271 0.00574 0.01050 30 1PX 0.08644 0.31303 -0.11316 0.07493 0.10602 31 1PY 0.48483 0.04705 0.01129 -0.32970 -0.05666 32 1PZ 0.11782 0.22556 0.29522 -0.03735 -0.23676 33 15 H 1S 0.18680 0.09077 0.20069 -0.15846 -0.18449 34 16 H 1S -0.34732 -0.08487 -0.05403 0.26965 0.06257 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S 0.02661 0.07474 0.04550 -0.07001 0.05845 2 1PX -0.21116 0.48061 0.21520 -0.48695 0.34852 3 1PY -0.02461 -0.09868 -0.04183 0.06920 -0.05559 4 1PZ -0.10628 0.18728 0.09124 -0.19680 0.14640 5 2 H 1S 0.05235 0.00935 0.04846 0.04313 0.00077 6 3 H 1S 0.07599 0.02243 0.04267 0.03135 -0.00197 7 4 C 1S -0.02448 0.07550 0.04522 0.07023 -0.05853 8 1PX 0.22477 0.47392 0.21304 0.48738 -0.34846 9 1PY -0.02076 0.10131 0.04248 0.07140 -0.05706 10 1PZ 0.11152 0.18417 0.09044 0.19711 -0.14647 11 5 H 1S -0.07531 0.02456 0.04281 -0.03122 0.00195 12 6 H 1S -0.05205 0.01083 0.04865 -0.04299 -0.00081 13 7 C 1S 0.00058 0.00638 -0.00427 0.01678 0.05368 14 1PX -0.20157 0.34473 -0.22936 0.34321 0.30371 15 1PY -0.03542 0.02310 -0.04787 0.00995 0.00355 16 1PZ -0.24983 0.30024 -0.20948 0.29212 0.29854 17 8 H 1S 0.05364 -0.00740 -0.03354 -0.01105 -0.00100 18 9 C 1S 0.05691 -0.04531 -0.08128 -0.01835 0.04930 19 1PX -0.46706 0.04177 0.47952 -0.02934 -0.34788 20 1PY -0.16052 0.04058 0.14571 0.00662 -0.09901 21 1PZ -0.26487 -0.03873 0.28358 -0.02097 -0.17993 22 10 H 1S -0.04120 0.00927 0.00709 -0.00188 0.02131 23 11 H 1S 0.00523 -0.09714 0.01217 -0.07274 -0.01735 24 12 C 1S -0.00039 0.00637 -0.00423 -0.01678 -0.05369 25 1PX 0.21154 0.33881 -0.22844 -0.34406 -0.30366 26 1PY -0.03512 -0.02060 0.04684 0.00862 0.00222 27 1PZ 0.25838 0.29298 -0.20857 -0.29290 -0.29851 28 13 H 1S -0.05384 -0.00590 -0.03357 0.01091 0.00101 29 14 C 1S -0.05814 -0.04362 -0.08130 0.01807 -0.04921 30 1PX 0.46885 0.02866 0.48010 0.03112 0.34806 31 1PY -0.15963 -0.03593 -0.14371 0.00623 -0.09744 32 1PZ 0.26383 -0.04628 0.28366 0.02207 0.17987 33 15 H 1S -0.00802 -0.09694 0.01188 0.07277 0.01733 34 16 H 1S 0.04144 0.00817 0.00708 0.00183 -0.02128 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.01089 0.00310 0.20523 -0.02436 0.01627 2 1PX 0.00019 0.01142 0.06637 0.17224 0.00052 3 1PY 0.02358 -0.00183 0.62755 0.02339 -0.01608 4 1PZ 0.00050 -0.00454 0.02717 -0.39916 -0.04769 5 2 H 1S 0.00906 0.00538 0.16433 0.41278 0.02797 6 3 H 1S 0.00328 -0.00747 0.16765 -0.36522 -0.06332 7 4 C 1S -0.01086 0.00308 -0.20505 -0.02547 0.01612 8 1PX -0.00030 0.01143 -0.06997 0.17202 0.00046 9 1PY 0.02359 0.00189 0.62742 -0.01922 0.01631 10 1PZ -0.00048 -0.00453 -0.02492 -0.39948 -0.04772 11 5 H 1S -0.00329 -0.00745 -0.16573 -0.36626 -0.06334 12 6 H 1S -0.00910 0.00537 -0.16662 0.41203 0.02799 13 7 C 1S -0.14339 0.07223 0.00621 0.02409 -0.24205 14 1PX -0.05845 -0.29683 -0.00655 -0.00121 0.07268 15 1PY 0.56913 0.06148 -0.03706 0.01713 -0.15048 16 1PZ 0.04744 0.29521 -0.00634 0.00456 -0.06977 17 8 H 1S -0.11069 0.31076 0.01454 -0.02072 0.16605 18 9 C 1S -0.03957 -0.14403 0.02922 -0.01858 0.14538 19 1PX -0.13059 -0.22038 0.00107 -0.00928 0.11032 20 1PY 0.22567 0.08872 0.00189 0.03997 -0.40381 21 1PZ 0.02709 0.31199 0.00553 -0.01831 0.07987 22 10 H 1S -0.24693 0.04567 -0.02655 -0.02833 0.29826 23 11 H 1S 0.07515 -0.20596 -0.01958 0.03860 -0.28604 24 12 C 1S 0.14345 0.07202 -0.00626 0.02410 -0.24192 25 1PX 0.05582 -0.29653 0.00669 -0.00114 0.07192 26 1PY 0.56934 -0.06302 -0.03698 -0.01733 0.15091 27 1PZ -0.04729 0.29517 0.00634 0.00461 -0.06966 28 13 H 1S 0.11082 0.31077 -0.01447 -0.02080 0.16611 29 14 C 1S 0.03951 -0.14397 -0.02919 -0.01876 0.14529 30 1PX 0.12949 -0.22001 -0.00107 -0.00912 0.10847 31 1PY 0.22614 -0.08980 0.00198 -0.03998 0.40421 32 1PZ -0.02691 0.31182 -0.00550 -0.01829 0.07992 33 15 H 1S -0.07523 -0.20584 0.01951 0.03866 -0.28601 34 16 H 1S 0.24692 0.04548 0.02661 -0.02814 0.29828 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.00712 0.08892 0.09913 -0.47072 -0.02681 2 1PX 0.01919 -0.03854 -0.02232 0.13205 -0.00489 3 1PY -0.00763 0.02372 -0.06797 -0.03088 -0.04025 4 1PZ 0.00279 0.01456 -0.01955 -0.06241 0.02916 5 2 H 1S 0.00307 -0.07163 -0.07818 0.40769 -0.02323 6 3 H 1S 0.00442 -0.03589 -0.10346 0.25288 0.01890 7 4 C 1S 0.00715 -0.08898 0.09928 0.47086 0.02672 8 1PX -0.01920 0.03847 -0.02269 -0.13197 0.00506 9 1PY -0.00770 0.02384 0.06786 -0.03134 -0.04029 10 1PZ -0.00273 -0.01451 -0.01961 0.06233 -0.02913 11 5 H 1S -0.00439 0.03597 -0.10358 -0.25307 -0.01879 12 6 H 1S -0.00315 0.07167 -0.07827 -0.40779 0.02329 13 7 C 1S -0.35218 0.34025 -0.00597 0.07372 0.15112 14 1PX 0.24866 0.13164 0.05844 0.04248 -0.07809 15 1PY -0.03068 -0.05506 -0.03321 0.00479 -0.28484 16 1PZ -0.17387 -0.15555 -0.08065 -0.07032 0.10179 17 8 H 1S 0.04826 -0.39966 -0.05203 -0.11412 0.11067 18 9 C 1S 0.21332 -0.16710 0.39969 0.00820 0.18653 19 1PX 0.23201 0.01908 -0.04614 0.01078 -0.05154 20 1PY -0.03812 0.11583 0.14274 0.01537 0.36967 21 1PZ -0.34144 -0.15130 0.14481 0.01113 -0.00802 22 10 H 1S -0.14859 -0.00122 -0.38457 -0.00004 -0.43423 23 11 H 1S 0.20149 0.31436 -0.32115 0.00316 -0.02444 24 12 C 1S 0.35218 -0.34040 -0.00661 -0.07384 -0.15166 25 1PX -0.24867 -0.13150 0.05818 -0.04257 0.07917 26 1PY -0.03175 -0.05555 0.03318 0.00467 -0.28409 27 1PZ 0.17402 0.15569 -0.08043 0.07040 -0.10150 28 13 H 1S -0.04808 0.39992 -0.05150 0.11430 -0.10991 29 14 C 1S -0.21332 0.16669 0.39966 -0.00845 -0.18670 30 1PX -0.23197 -0.01951 -0.04555 -0.01071 0.05022 31 1PY -0.03934 0.11586 -0.14252 0.01541 0.36983 32 1PZ 0.34146 0.15097 0.14482 -0.01128 0.00757 33 15 H 1S -0.20151 -0.31388 -0.32133 -0.00290 0.02495 34 16 H 1S 0.14842 0.00158 -0.38422 0.00028 0.43427 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S -0.04499 0.10658 -0.35961 0.06496 2 1PX 0.00368 0.16413 0.05125 0.01035 3 1PY 0.03322 0.00649 0.27307 -0.01631 4 1PZ 0.00747 -0.45111 0.04882 0.00114 5 2 H 1S 0.04077 0.27208 0.33072 -0.05615 6 3 H 1S 0.04558 -0.42531 0.37554 -0.05685 7 4 C 1S -0.04510 -0.10871 -0.35881 -0.06458 8 1PX 0.00386 -0.16376 0.05333 -0.01034 9 1PY -0.03315 0.00411 -0.27281 -0.01606 10 1PZ 0.00745 0.45124 0.04615 -0.00119 11 5 H 1S 0.04560 0.42738 0.37292 0.05646 12 6 H 1S 0.04084 -0.26997 0.33213 0.05579 13 7 C 1S -0.29838 0.01268 0.01760 0.06277 14 1PX -0.06752 -0.01012 0.03866 0.19783 15 1PY -0.24334 -0.02370 0.01511 0.05251 16 1PZ 0.12819 0.01388 -0.02887 -0.26128 17 8 H 1S 0.39640 0.01077 -0.05156 -0.28376 18 9 C 1S 0.09226 -0.00082 0.10192 0.31153 19 1PX 0.12631 -0.00482 -0.04616 -0.02319 20 1PY 0.14315 0.02434 -0.01144 -0.08965 21 1PZ -0.22866 -0.01027 0.05701 0.17353 22 10 H 1S -0.19877 -0.02459 -0.06171 -0.10412 23 11 H 1S 0.17192 0.01555 -0.12858 -0.38420 24 12 C 1S -0.29804 -0.01263 0.01750 -0.06273 25 1PX -0.06861 0.01046 0.03839 -0.19814 26 1PY 0.24357 -0.02370 -0.01478 0.05161 27 1PZ 0.12823 -0.01405 -0.02842 0.26132 28 13 H 1S 0.39638 -0.01103 -0.05104 0.28377 29 14 C 1S 0.09254 0.00147 0.10153 -0.31182 30 1PX 0.12696 0.00446 -0.04622 0.02371 31 1PY -0.14326 0.02440 0.01108 -0.08959 32 1PZ -0.22883 0.01056 0.05678 -0.17365 33 15 H 1S 0.17211 -0.01631 -0.12811 0.38452 34 16 H 1S -0.19955 0.02418 -0.06164 0.10426 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX -0.01099 1.02280 3 1PY -0.05840 0.00966 1.02279 4 1PZ -0.00608 -0.03903 0.00806 1.11572 5 2 H 1S 0.55474 -0.38292 -0.39946 0.59518 0.86255 6 3 H 1S 0.55445 0.14514 -0.39616 -0.69516 -0.01059 7 4 C 1S 0.30558 0.07298 0.49447 0.03033 -0.00971 8 1PX 0.07499 0.66169 -0.04907 0.22461 -0.01904 9 1PY -0.49417 0.05452 -0.64641 0.02049 0.01497 10 1PZ 0.03022 0.22470 -0.01968 0.19347 -0.01895 11 5 H 1S -0.00745 -0.01683 -0.01206 0.00264 0.07692 12 6 H 1S -0.00971 -0.01900 -0.01504 -0.01897 -0.02606 13 7 C 1S -0.00625 -0.01330 0.00009 -0.00548 0.00204 14 1PX 0.03933 0.21628 -0.02886 0.08627 -0.00865 15 1PY 0.00588 0.02371 -0.00580 0.01128 -0.00214 16 1PZ 0.02949 0.17266 -0.02427 0.06741 -0.00719 17 8 H 1S 0.00346 0.00330 -0.00006 0.00161 0.00247 18 9 C 1S -0.00427 -0.03245 0.00085 -0.01398 0.00897 19 1PX -0.00870 0.00857 0.02249 0.00301 -0.03437 20 1PY 0.00406 0.00734 0.01024 0.00281 -0.01425 21 1PZ -0.01254 -0.01820 0.01451 -0.00979 -0.02079 22 10 H 1S 0.00903 -0.00549 0.01366 -0.00215 -0.00197 23 11 H 1S -0.00851 -0.05386 0.00723 -0.01924 0.00585 24 12 C 1S -0.00181 -0.00221 0.00067 0.00571 0.00801 25 1PX 0.02102 -0.00765 -0.02391 0.00274 0.03163 26 1PY -0.00424 -0.00052 0.00594 -0.00784 -0.00788 27 1PZ 0.02366 -0.01317 -0.02098 0.00324 0.03351 28 13 H 1S 0.00421 0.02531 -0.00137 0.00860 0.00015 29 14 C 1S 0.01371 0.13452 -0.01914 0.04801 -0.00044 30 1PX -0.10905 -0.40026 0.08499 -0.17387 -0.02490 31 1PY 0.04801 0.14829 -0.01685 0.05760 0.00034 32 1PZ -0.06668 -0.22209 0.04945 -0.09426 -0.01253 33 15 H 1S 0.00531 0.02225 0.00139 0.01237 0.00610 34 16 H 1S -0.00498 -0.00257 -0.00106 -0.00026 0.00681 6 7 8 9 10 6 3 H 1S 0.85615 7 4 C 1S -0.00745 1.11900 8 1PX -0.01686 -0.01123 1.02289 9 1PY 0.01199 0.05835 -0.00964 1.02272 10 1PZ 0.00265 -0.00606 -0.03899 -0.00823 1.11572 11 5 H 1S -0.02617 0.55444 0.14337 0.39687 -0.69513 12 6 H 1S 0.07692 0.55472 -0.38468 0.39774 0.59522 13 7 C 1S 0.00161 -0.00181 -0.00221 -0.00068 0.00571 14 1PX -0.00248 0.02101 -0.00774 0.02386 0.00272 15 1PY 0.00098 0.00434 0.00045 0.00604 0.00785 16 1PZ -0.00104 0.02367 -0.01327 0.02093 0.00325 17 8 H 1S 0.00308 0.00421 0.02531 0.00148 0.00861 18 9 C 1S 0.00882 0.01376 0.13455 0.01973 0.04806 19 1PX -0.03337 -0.10897 -0.39936 -0.08662 -0.17369 20 1PY -0.01348 -0.04851 -0.14990 -0.01783 -0.05834 21 1PZ -0.01840 -0.06672 -0.22186 -0.05038 -0.09422 22 10 H 1S -0.00233 -0.00498 -0.00255 0.00106 -0.00024 23 11 H 1S 0.00253 0.00530 0.02222 -0.00131 0.01233 24 12 C 1S 0.00072 -0.00625 -0.01330 -0.00015 -0.00548 25 1PX 0.02823 0.03934 0.21609 0.02979 0.08625 26 1PY -0.00423 -0.00571 -0.02272 -0.00577 -0.01090 27 1PZ 0.02077 0.02948 0.17244 0.02499 0.06736 28 13 H 1S 0.00669 0.00346 0.00329 0.00007 0.00160 29 14 C 1S 0.00666 -0.00427 -0.03244 -0.00099 -0.01397 30 1PX -0.01389 -0.00868 0.00876 -0.02250 0.00305 31 1PY 0.00268 -0.00410 -0.00740 0.01011 -0.00282 32 1PZ -0.01079 -0.01255 -0.01812 -0.01459 -0.00978 33 15 H 1S 0.00104 -0.00851 -0.05380 -0.00746 -0.01923 34 16 H 1S 0.00619 0.00903 -0.00538 -0.01367 -0.00213 11 12 13 14 15 11 5 H 1S 0.85615 12 6 H 1S -0.01058 0.86255 13 7 C 1S 0.00072 0.00802 1.10057 14 1PX 0.02824 0.03161 0.05272 1.00947 15 1PY 0.00435 0.00803 0.02911 0.02697 0.99321 16 1PZ 0.02079 0.03354 -0.03461 -0.00515 -0.02305 17 8 H 1S 0.00669 0.00015 0.56720 0.42464 0.38099 18 9 C 1S 0.00666 -0.00044 0.29852 -0.36463 0.23803 19 1PX -0.01387 -0.02490 0.33456 0.19501 0.30718 20 1PY -0.00274 -0.00045 -0.25537 0.34470 -0.06508 21 1PZ -0.01078 -0.01252 -0.27038 0.51694 -0.17966 22 10 H 1S 0.00618 0.00681 -0.01343 0.01605 -0.00248 23 11 H 1S 0.00106 0.00607 0.00167 0.02995 -0.00600 24 12 C 1S 0.00161 0.00203 0.28490 0.01765 -0.48753 25 1PX -0.00247 -0.00866 0.01553 0.36980 -0.01138 26 1PY -0.00099 0.00210 0.48760 0.01581 -0.64804 27 1PZ -0.00104 -0.00719 0.03090 0.24249 -0.01600 28 13 H 1S 0.00308 0.00247 -0.01954 -0.00770 0.01993 29 14 C 1S 0.00882 0.00897 -0.00276 -0.00710 0.00747 30 1PX -0.03344 -0.03444 -0.00238 0.00218 0.02563 31 1PY 0.01334 0.01411 -0.01312 -0.01880 0.01554 32 1PZ -0.01842 -0.02080 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0.00972 -0.01274 0.01342 -0.01320 -0.00998 21 22 23 24 25 21 1PZ 1.07113 22 10 H 1S -0.10560 0.86535 23 11 H 1S 0.70778 -0.00635 0.85080 24 12 C 1S -0.00890 0.04892 -0.01652 1.10056 25 1PX -0.01476 0.00293 -0.03878 0.05284 1.00965 26 1PY 0.00066 0.06706 -0.01716 -0.02887 -0.02689 27 1PZ -0.01487 0.00970 -0.03440 -0.03461 -0.00531 28 13 H 1S -0.02002 -0.01274 0.00759 0.56720 0.42635 29 14 C 1S 0.01849 0.01343 0.00452 0.29855 -0.36356 30 1PX -0.12800 -0.01325 -0.00090 0.33346 0.19781 31 1PY 0.04430 0.00993 0.01640 0.25685 -0.34359 32 1PZ -0.11506 -0.00218 0.00241 -0.27034 0.51621 33 15 H 1S 0.00242 0.00060 0.04882 0.00167 0.02992 34 16 H 1S -0.00218 0.00219 0.00059 -0.01343 0.01602 26 27 28 29 30 26 1PY 0.99296 27 1PZ 0.02303 1.05067 28 13 H 1S -0.37913 -0.56413 0.86250 29 14 C 1S -0.23964 0.25177 -0.01270 1.12397 30 1PX -0.30606 0.62738 -0.01418 -0.03113 0.98524 31 1PY -0.06793 0.12906 -0.00705 -0.03056 -0.00315 32 1PZ 0.18187 0.07692 0.02011 0.03544 -0.02447 33 15 H 1S 0.00613 0.00068 0.07759 0.55217 -0.24752 34 16 H 1S 0.00255 -0.00267 -0.01991 0.55287 -0.07108 31 32 33 34 31 1PY 1.08811 32 1PZ 0.04788 1.07118 33 15 H 1S 0.30594 0.70770 0.85079 34 16 H 1S -0.80687 -0.10569 -0.00634 0.86534 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.00000 1.02280 3 1PY 0.00000 0.00000 1.02279 4 1PZ 0.00000 0.00000 0.00000 1.11572 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86255 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 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0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.08811 32 1PZ 0.00000 1.07118 33 15 H 1S 0.00000 0.00000 0.85079 34 16 H 1S 0.00000 0.00000 0.00000 0.86534 Gross orbital populations: 1 1 1 C 1S 1.11901 2 1PX 1.02280 3 1PY 1.02279 4 1PZ 1.11572 5 2 H 1S 0.86255 6 3 H 1S 0.85615 7 4 C 1S 1.11900 8 1PX 1.02289 9 1PY 1.02272 10 1PZ 1.11572 11 5 H 1S 0.85615 12 6 H 1S 0.86255 13 7 C 1S 1.10057 14 1PX 1.00947 15 1PY 0.99321 16 1PZ 1.05073 17 8 H 1S 0.86249 18 9 C 1S 1.12397 19 1PX 0.98513 20 1PY 1.08814 21 1PZ 1.07113 22 10 H 1S 0.86535 23 11 H 1S 0.85080 24 12 C 1S 1.10056 25 1PX 1.00965 26 1PY 0.99296 27 1PZ 1.05067 28 13 H 1S 0.86250 29 14 C 1S 1.12397 30 1PX 0.98524 31 1PY 1.08811 32 1PZ 1.07118 33 15 H 1S 0.85079 34 16 H 1S 0.86534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280323 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862552 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856146 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280331 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856148 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862550 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153973 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862492 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.268369 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865347 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850803 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153835 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862503 0.000000 0.000000 0.000000 14 C 0.000000 4.268506 0.000000 0.000000 15 H 0.000000 0.000000 0.850788 0.000000 16 H 0.000000 0.000000 0.000000 0.865335 Mulliken charges: 1 1 C -0.280323 2 H 0.137448 3 H 0.143854 4 C -0.280331 5 H 0.143852 6 H 0.137450 7 C -0.153973 8 H 0.137508 9 C -0.268369 10 H 0.134653 11 H 0.149197 12 C -0.153835 13 H 0.137497 14 C -0.268506 15 H 0.149212 16 H 0.134665 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000979 4 C 0.000971 7 C -0.016465 9 C 0.015481 12 C -0.016338 14 C 0.015372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5318 Y= -0.0008 Z= 0.1477 Tot= 0.5519 N-N= 1.440470331607D+02 E-N=-2.461440242453D+02 KE=-2.102708625190D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057660 -1.075207 2 O -0.952674 -0.971439 3 O -0.926220 -0.941263 4 O -0.805961 -0.818322 5 O -0.751845 -0.777571 6 O -0.656492 -0.680201 7 O -0.619262 -0.613089 8 O -0.588255 -0.586488 9 O -0.530474 -0.499586 10 O -0.512345 -0.489807 11 O -0.501747 -0.505153 12 O -0.462295 -0.453826 13 O -0.461047 -0.480585 14 O -0.440215 -0.447707 15 O -0.429247 -0.457708 16 O -0.327551 -0.360862 17 O -0.325328 -0.354729 18 V 0.017324 -0.260069 19 V 0.030666 -0.254565 20 V 0.098263 -0.218327 21 V 0.184947 -0.168042 22 V 0.193660 -0.188137 23 V 0.209701 -0.151705 24 V 0.210096 -0.237065 25 V 0.216294 -0.211592 26 V 0.218231 -0.178882 27 V 0.224918 -0.243711 28 V 0.229014 -0.244549 29 V 0.234958 -0.245853 30 V 0.238252 -0.189016 31 V 0.239730 -0.207080 32 V 0.244454 -0.201748 33 V 0.244617 -0.228606 34 V 0.249277 -0.209638 Total kinetic energy from orbitals=-2.102708625190D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RPM6|ZDO|C6H10|GCF14|27-Feb-2017|0| |# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,1.3574597295,0.8672845219 ,-0.2379906297|H,1.7996430567,1.4881322141,0.5310629206|H,1.1384471176 ,1.3913303365,-1.160489641|C,1.531774737,-0.5034014673,-0.2308567914|H ,1.4522811265,-1.0749917694,-1.1476916399|H,2.1144221979,-0.9858492368 ,0.5438911696|C,-1.1606192465,-0.8606777621,-0.2987766701|H,-1.6659844 787,-1.4503947889,-1.0631146419|C,-0.2094156751,-1.4458510885,0.511509 8979|H,0.0400059573,-2.4937021448,0.4096927828|H,0.0429449559,-1.03579 30739,1.4844593041|C,-1.3387660966,0.5391259408,-0.3059572123|H,-1.974 820039,0.9756957071,-1.0755222067|C,-0.5654793258,1.3520595104,0.49706 14219|H,-0.2193658097,1.0281688115,1.4736422543|H,-0.586260207,2.42787 92893,0.3842416818||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RM SD=9.226e-009|RMSF=6.868e-006|Dipole=0.2067122,0.0264786,0.0609589|PG= C01 [X(C6H10)]||@ BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 27 16:54:38 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3574597295,0.8672845219,-0.2379906297 H,0,1.7996430567,1.4881322141,0.5310629206 H,0,1.1384471176,1.3913303365,-1.160489641 C,0,1.531774737,-0.5034014673,-0.2308567914 H,0,1.4522811265,-1.0749917694,-1.1476916399 H,0,2.1144221979,-0.9858492368,0.5438911696 C,0,-1.1606192465,-0.8606777621,-0.2987766701 H,0,-1.6659844787,-1.4503947889,-1.0631146419 C,0,-0.2094156751,-1.4458510885,0.5115098979 H,0,0.0400059573,-2.4937021448,0.4096927828 H,0,0.0429449559,-1.0357930739,1.4844593041 C,0,-1.3387660966,0.5391259408,-0.3059572123 H,0,-1.974820039,0.9756957071,-1.0755222067 C,0,-0.5654793258,1.3520595104,0.4970614219 H,0,-0.2193658097,1.0281688115,1.4736422543 H,0,-0.586260207,2.4278792893,0.3842416818 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0833 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3817 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1149 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.3328 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0833 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0828 calculate D2E/DX2 analytically ! ! R8 R(4,9) 2.1145 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.3329 calculate D2E/DX2 analytically ! ! R10 R(6,11) 2.2756 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.3798 calculate D2E/DX2 analytically ! ! R13 R(7,12) 1.4111 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0819 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0856 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0897 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3797 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0855 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2053 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9043 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 89.6003 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 73.4627 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 120.6483 calculate D2E/DX2 analytically ! ! A6 A(3,1,14) 90.0723 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 117.0511 calculate D2E/DX2 analytically ! ! A8 A(4,1,14) 109.8944 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 98.6211 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 120.6485 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 120.9016 calculate D2E/DX2 analytically ! ! A12 A(1,4,9) 109.8813 calculate D2E/DX2 analytically ! ! A13 A(1,4,11) 98.6078 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 114.2007 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 90.088 calculate D2E/DX2 analytically ! ! A16 A(5,4,11) 117.0669 calculate D2E/DX2 analytically ! ! A17 A(6,4,9) 89.6164 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 120.1411 calculate D2E/DX2 analytically ! ! A19 A(8,7,12) 118.342 calculate D2E/DX2 analytically ! ! A20 A(9,7,12) 120.7124 calculate D2E/DX2 analytically ! ! A21 A(4,9,7) 99.9318 calculate D2E/DX2 analytically ! ! A22 A(4,9,10) 102.0519 calculate D2E/DX2 analytically ! ! A23 A(7,9,10) 120.9582 calculate D2E/DX2 analytically ! ! A24 A(7,9,11) 121.7623 calculate D2E/DX2 analytically ! ! A25 A(10,9,11) 113.3651 calculate D2E/DX2 analytically ! ! A26 A(6,11,9) 81.3416 calculate D2E/DX2 analytically ! ! A27 A(7,12,13) 118.3409 calculate D2E/DX2 analytically ! ! A28 A(7,12,14) 120.7142 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 120.1406 calculate D2E/DX2 analytically ! ! A30 A(1,14,12) 99.9186 calculate D2E/DX2 analytically ! ! A31 A(1,14,16) 102.0722 calculate D2E/DX2 analytically ! ! A32 A(12,14,15) 121.7684 calculate D2E/DX2 analytically ! ! A33 A(12,14,16) 120.9586 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.367 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -155.5113 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0095 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,9) 102.0041 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,11) 75.8333 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 0.0114 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 155.5132 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,9) -102.4732 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,11) -128.644 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,5) 102.4851 calculate D2E/DX2 analytically ! ! D10 D(14,1,4,6) -102.0132 calculate D2E/DX2 analytically ! ! D11 D(14,1,4,9) 0.0005 calculate D2E/DX2 analytically ! ! D12 D(14,1,4,11) -26.1703 calculate D2E/DX2 analytically ! ! D13 D(15,1,4,5) 128.6573 calculate D2E/DX2 analytically ! ! D14 D(15,1,4,6) -75.8409 calculate D2E/DX2 analytically ! ! D15 D(15,1,4,9) 26.1727 calculate D2E/DX2 analytically ! ! D16 D(15,1,4,11) 0.0019 calculate D2E/DX2 analytically ! ! D17 D(2,1,14,12) -175.0046 calculate D2E/DX2 analytically ! ! D18 D(2,1,14,16) 60.1452 calculate D2E/DX2 analytically ! ! D19 D(3,1,14,12) 70.79 calculate D2E/DX2 analytically ! ! D20 D(3,1,14,16) -54.0602 calculate D2E/DX2 analytically ! ! D21 D(4,1,14,12) -52.0693 calculate D2E/DX2 analytically ! ! D22 D(4,1,14,16) -176.9195 calculate D2E/DX2 analytically ! ! D23 D(1,4,9,7) 52.0723 calculate D2E/DX2 analytically ! ! D24 D(1,4,9,10) 176.9197 calculate D2E/DX2 analytically ! ! D25 D(5,4,9,7) -70.7909 calculate D2E/DX2 analytically ! ! D26 D(5,4,9,10) 54.0565 calculate D2E/DX2 analytically ! ! D27 D(6,4,9,7) 175.0084 calculate D2E/DX2 analytically ! ! D28 D(6,4,9,10) -60.1441 calculate D2E/DX2 analytically ! ! D29 D(9,6,11,4) -49.9052 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,4) 109.9214 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,10) -0.702 calculate D2E/DX2 analytically ! ! D32 D(8,7,9,11) -156.953 calculate D2E/DX2 analytically ! ! D33 D(12,7,9,4) -59.6379 calculate D2E/DX2 analytically ! ! D34 D(12,7,9,10) -170.2613 calculate D2E/DX2 analytically ! ! D35 D(12,7,9,11) 33.4878 calculate D2E/DX2 analytically ! ! D36 D(8,7,12,13) 0.005 calculate D2E/DX2 analytically ! ! D37 D(8,7,12,14) -169.7394 calculate D2E/DX2 analytically ! ! D38 D(9,7,12,13) 169.7482 calculate D2E/DX2 analytically ! ! D39 D(9,7,12,14) 0.0039 calculate D2E/DX2 analytically ! ! D40 D(7,9,11,6) -122.754 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,6) 79.3452 calculate D2E/DX2 analytically ! ! D42 D(7,12,14,1) 59.614 calculate D2E/DX2 analytically ! ! D43 D(7,12,14,15) -33.4709 calculate D2E/DX2 analytically ! ! D44 D(7,12,14,16) 170.2533 calculate D2E/DX2 analytically ! ! D45 D(13,12,14,1) -109.9464 calculate D2E/DX2 analytically ! ! D46 D(13,12,14,15) 156.9687 calculate D2E/DX2 analytically ! ! D47 D(13,12,14,16) 0.6929 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 1.357460 0.867285 -0.237991 2 1 0 1.799643 1.488132 0.531063 3 1 0 1.138447 1.391330 -1.160490 4 6 0 1.531775 -0.503401 -0.230857 5 1 0 1.452281 -1.074992 -1.147692 6 1 0 2.114422 -0.985849 0.543891 7 6 0 -1.160619 -0.860678 -0.298777 8 1 0 -1.665984 -1.450395 -1.063115 9 6 0 -0.209416 -1.445851 0.511510 10 1 0 0.040006 -2.493702 0.409693 11 1 0 0.042945 -1.035793 1.484459 12 6 0 -1.338766 0.539126 -0.305957 13 1 0 -1.974820 0.975696 -1.075522 14 6 0 -0.565479 1.352060 0.497061 15 1 0 -0.219366 1.028169 1.473642 16 1 0 -0.586260 2.427879 0.384242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082784 0.000000 3 H 1.083326 1.818764 0.000000 4 C 1.381744 2.149065 2.146842 0.000000 5 H 2.146854 3.083583 2.486242 1.083338 0.000000 6 H 2.149055 2.493960 3.083573 1.082806 1.818744 7 C 3.054549 3.868940 3.331636 2.716845 2.755691 8 H 3.897907 4.815280 3.993710 3.437312 3.141920 9 C 2.892654 3.555975 3.558358 2.114489 2.377335 10 H 3.667616 4.355004 4.331919 2.568458 2.536278 11 H 2.883832 3.219496 3.753240 2.332888 2.985964 12 C 2.716973 3.383907 2.755551 3.054915 3.332242 13 H 3.437630 4.134039 3.142038 3.898384 3.994440 14 C 2.114947 2.369277 2.377474 2.893281 3.559094 15 H 2.332799 2.275174 2.985665 2.884011 3.753542 16 H 2.569178 2.568505 2.536778 3.668355 4.332733 6 7 8 9 10 6 H 0.000000 7 C 3.384029 0.000000 8 H 4.133974 1.089666 0.000000 9 C 2.369150 1.379775 2.145007 0.000000 10 H 2.568041 2.147137 2.483557 1.081929 0.000000 11 H 2.275562 2.158509 3.095556 1.085571 1.811251 12 C 3.869406 1.411112 2.153730 2.425658 3.407523 13 H 4.815814 2.153723 2.445700 3.391049 4.278096 14 C 3.556667 2.425645 3.391019 2.820513 3.894115 15 H 3.219825 2.755933 3.830290 2.654538 3.688202 16 H 4.355768 3.407493 4.278043 3.894098 4.961333 11 12 13 14 15 11 H 0.000000 12 C 2.755918 0.000000 13 H 3.830270 1.089673 0.000000 14 C 2.654614 1.379736 2.144973 0.000000 15 H 2.080592 2.158517 3.095579 1.085546 0.000000 16 H 3.688279 2.147098 2.483515 1.081919 1.811241 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 -1.455019 -0.693701 -0.254055 2 1 0 -1.981259 -1.250987 0.510749 3 1 0 -1.290251 -1.245529 -1.171624 4 6 0 -1.457904 0.688040 -0.253944 5 1 0 -1.295623 1.240708 -1.171465 6 1 0 -1.986618 1.242967 0.510900 7 6 0 1.258688 0.708120 -0.285078 8 1 0 1.843686 1.226700 -1.044172 9 6 0 0.376573 1.410889 0.509761 10 1 0 0.260571 2.481063 0.400949 11 1 0 0.062069 1.040237 1.480415 12 6 0 1.261760 -0.702990 -0.285085 13 1 0 1.849088 -1.218994 -1.044146 14 6 0 0.382702 -1.409617 0.509651 15 1 0 0.066245 -1.040350 1.480170 16 1 0 0.271295 -2.480258 0.400719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991658 3.8662053 2.4556557 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.749588184416 -1.310904993718 -0.480094715911 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -3.744037133512 -2.364022736768 0.965175799684 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -2.438221252192 -2.353708403594 -2.214048412279 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.755039711067 1.300207198165 -0.479884759363 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.448372622488 2.344597488295 -2.213747608923 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -3.754164471169 2.348867081536 0.965460378256 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 2.378575263307 1.338152067740 -0.538719032210 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 3.484061781432 2.318126429643 -1.973199711097 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 18 - 21 0.711620077130 2.666193766972 0.963309215862 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.492408191170 4.688530135865 0.757683048203 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 23 - 23 0.117294224924 1.965763393012 2.797578957641 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 24 - 27 2.384381472522 -1.328457630982 -0.538731914583 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 28 - 28 3.494269640430 -2.303565483119 -1.973149113855 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 0.723201478496 -2.663790843828 0.963101515101 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.125185125375 -1.965977526898 2.797116537360 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.512674140193 -4.687007764066 0.757248271637 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0470331607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\transition state opt good.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112860190593 A.U. after 2 cycles NFock= 1 Conv=0.26D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.57D-07 Max=1.97D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.61D-08 Max=5.51D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.18D-08 Max=1.38D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 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) Virtual (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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.27703 0.50610 -0.11969 -0.12806 -0.40899 2 1PX 0.04579 -0.04517 -0.03294 0.05754 0.03635 3 1PY 0.06296 0.14398 0.08500 -0.08299 0.27852 4 1PZ 0.01256 -0.00509 -0.01091 0.06219 0.00320 5 2 H 1S 0.11321 0.21063 -0.07948 -0.01906 -0.28971 6 3 H 1S 0.11892 0.19658 -0.08220 -0.05946 -0.27194 7 4 C 1S 0.27706 0.50626 0.11901 -0.12793 0.40901 8 1PX 0.04606 -0.04454 0.03270 0.05722 -0.03757 9 1PY -0.06276 -0.14406 0.08533 0.08330 0.27836 10 1PZ 0.01256 -0.00511 0.01094 0.06221 -0.00319 11 5 H 1S 0.11892 0.19669 0.08193 -0.05938 0.27197 12 6 H 1S 0.11321 0.21074 0.07918 -0.01900 0.28971 13 7 C 1S 0.42077 -0.30383 0.28802 -0.26965 -0.18315 14 1PX -0.08904 -0.01605 -0.08354 -0.15032 -0.01572 15 1PY -0.06870 0.06953 0.20443 0.20360 -0.12117 16 1PZ 0.05900 -0.01158 0.06471 0.17738 -0.00876 17 8 H 1S 0.13872 -0.12354 0.13527 -0.18307 -0.11906 18 9 C 1S 0.34938 -0.08901 0.47063 0.36866 -0.04137 19 1PX 0.04167 -0.11791 0.05608 -0.05866 -0.16483 20 1PY -0.09836 0.03957 0.01124 0.08482 0.02277 21 1PZ -0.05785 0.03542 -0.05758 0.12104 0.05064 22 10 H 1S 0.12147 -0.01614 0.22682 0.21651 0.00737 23 11 H 1S 0.16153 -0.00765 0.17524 0.23628 0.03389 24 12 C 1S 0.42077 -0.30420 -0.28766 -0.26960 0.18323 25 1PX -0.08933 -0.01563 0.08269 -0.14945 0.01633 26 1PY 0.06832 -0.06933 0.20488 -0.20430 -0.12110 27 1PZ 0.05899 -0.01166 -0.06469 0.17738 0.00866 28 13 H 1S 0.13872 -0.12371 -0.13511 -0.18304 0.11915 29 14 C 1S 0.34934 -0.08964 -0.47053 0.36869 0.04130 30 1PX 0.04127 -0.11776 -0.05598 -0.05830 0.16473 31 1PY 0.09855 -0.04007 0.01101 -0.08508 0.02339 32 1PZ -0.05784 0.03552 0.05755 0.12101 -0.05073 33 15 H 1S 0.16152 -0.00787 -0.17524 0.23629 -0.03404 34 16 H 1S 0.12144 -0.01645 -0.22679 0.21652 -0.00734 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51235 1 1 C 1S -0.14379 0.01042 -0.00305 -0.02075 0.02204 2 1PX 0.03162 -0.00544 -0.20008 0.11021 0.11454 3 1PY 0.09372 -0.09577 -0.04513 -0.19057 0.56162 4 1PZ 0.04967 -0.13629 0.42619 -0.22207 -0.02994 5 2 H 1S -0.07766 -0.02111 0.28217 -0.07455 -0.25526 6 3 H 1S -0.12470 0.11918 -0.24209 0.19876 -0.17002 7 4 C 1S 0.14380 0.01026 -0.00305 -0.02074 0.02211 8 1PX -0.03205 -0.00579 -0.20027 0.10939 0.11692 9 1PY 0.09360 0.09567 0.04422 0.19108 -0.56112 10 1PZ -0.04977 -0.13626 0.42619 -0.22203 -0.02986 11 5 H 1S 0.12477 0.11908 -0.24207 0.19875 -0.17011 12 6 H 1S 0.07764 -0.02122 0.28216 -0.07454 -0.25515 13 7 C 1S 0.28062 0.00135 0.02508 -0.01992 -0.01969 14 1PX 0.07009 0.12957 0.20774 0.18712 0.13995 15 1PY 0.16681 0.29751 -0.03756 -0.28571 0.05557 16 1PZ -0.11744 -0.23164 -0.13233 -0.16009 -0.07058 17 8 H 1S 0.25964 0.24390 0.13832 0.04719 0.10206 18 9 C 1S -0.23979 0.06013 -0.00924 -0.00422 0.02885 19 1PX 0.15012 0.01473 -0.08331 -0.24095 -0.00976 20 1PY -0.11880 0.34628 0.09853 0.04773 0.04828 21 1PZ -0.25307 -0.15533 0.15883 0.30682 0.14805 22 10 H 1S -0.18738 0.26316 0.05770 0.03533 0.03336 23 11 H 1S -0.24396 -0.14803 0.10462 0.23681 0.10560 24 12 C 1S -0.28059 0.00139 0.02503 -0.01986 -0.01987 25 1PX -0.07082 0.13088 0.20755 0.18585 0.14062 26 1PY 0.16645 -0.29695 0.03849 0.28651 -0.05498 27 1PZ 0.11737 -0.23167 -0.13232 -0.16006 -0.07114 28 13 H 1S -0.25958 0.24394 0.13829 0.04722 0.10242 29 14 C 1S 0.23981 0.06007 -0.00922 -0.00421 0.02871 30 1PX -0.14967 0.01624 -0.08293 -0.24080 -0.00977 31 1PY -0.11955 -0.34617 -0.09891 -0.04861 -0.04982 32 1PZ 0.25299 -0.15540 0.15880 0.30684 0.14770 33 15 H 1S 0.24391 -0.14807 0.10464 0.23690 0.10501 34 16 H 1S 0.18745 0.26311 0.05772 0.03520 0.03443 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42925 1 1 C 1S 0.02239 0.01004 -0.00107 0.00360 0.00033 2 1PX -0.00005 -0.30289 -0.11977 -0.16867 -0.15846 3 1PY -0.00267 -0.03476 0.00150 0.10830 -0.00133 4 1PZ 0.04548 -0.19002 0.26939 -0.04923 0.37583 5 2 H 1S 0.03459 0.02456 0.20546 -0.00882 0.28240 6 3 H 1S -0.02477 0.09205 -0.19957 -0.03134 -0.27945 7 4 C 1S -0.02233 0.01003 0.00111 0.00354 -0.00033 8 1PX 0.00049 -0.30364 0.11847 -0.16820 0.15854 9 1PY -0.00440 0.03352 0.00217 -0.10902 -0.00060 10 1PZ -0.04544 -0.18897 -0.27020 -0.04929 -0.37582 11 5 H 1S 0.02416 0.09130 0.19995 -0.03131 0.27946 12 6 H 1S -0.03535 0.02545 -0.20536 -0.00886 -0.28242 13 7 C 1S -0.06370 0.02324 -0.06553 0.04696 0.02027 14 1PX 0.14294 0.28483 -0.25047 0.04321 0.14711 15 1PY 0.00451 0.18554 -0.02550 -0.38697 -0.00511 16 1PZ -0.20145 0.27569 0.20734 0.19846 -0.13759 17 8 H 1S 0.12711 0.05511 -0.27249 -0.22249 0.16186 18 9 C 1S -0.05069 -0.00716 0.05267 0.00573 -0.01051 19 1PX -0.08856 0.31284 0.11448 0.07357 -0.10585 20 1PY 0.48454 -0.04565 0.01153 0.33012 -0.05711 21 1PZ -0.11745 0.22696 -0.29424 -0.03738 0.23673 22 10 H 1S 0.34738 -0.08505 0.05360 0.26973 -0.06254 23 11 H 1S -0.18656 0.09175 -0.20027 -0.15852 0.18450 24 12 C 1S 0.06364 0.02294 0.06563 0.04697 -0.02029 25 1PX -0.14262 0.28442 0.25191 0.04152 -0.14719 26 1PY 0.00360 -0.18417 -0.02531 0.38715 -0.00565 27 1PZ 0.20123 0.27665 -0.20607 0.19843 0.13747 28 13 H 1S -0.12679 0.05384 0.27278 -0.22246 -0.16190 29 14 C 1S 0.05077 -0.00688 -0.05271 0.00574 0.01050 30 1PX 0.08644 0.31303 -0.11316 0.07493 0.10602 31 1PY 0.48483 0.04705 0.01129 -0.32970 -0.05666 32 1PZ 0.11782 0.22556 0.29522 -0.03735 -0.23676 33 15 H 1S 0.18680 0.09077 0.20069 -0.15846 -0.18449 34 16 H 1S -0.34732 -0.08487 -0.05403 0.26965 0.06257 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S 0.02661 0.07474 0.04550 -0.07001 0.05845 2 1PX -0.21116 0.48061 0.21520 -0.48695 0.34852 3 1PY -0.02461 -0.09868 -0.04183 0.06920 -0.05559 4 1PZ -0.10628 0.18728 0.09124 -0.19680 0.14640 5 2 H 1S 0.05235 0.00935 0.04846 0.04313 0.00077 6 3 H 1S 0.07599 0.02243 0.04267 0.03135 -0.00197 7 4 C 1S -0.02448 0.07550 0.04522 0.07023 -0.05853 8 1PX 0.22477 0.47392 0.21304 0.48738 -0.34846 9 1PY -0.02076 0.10131 0.04248 0.07140 -0.05706 10 1PZ 0.11152 0.18417 0.09044 0.19711 -0.14647 11 5 H 1S -0.07531 0.02456 0.04281 -0.03122 0.00195 12 6 H 1S -0.05205 0.01083 0.04865 -0.04299 -0.00081 13 7 C 1S 0.00058 0.00638 -0.00427 0.01678 0.05368 14 1PX -0.20157 0.34473 -0.22936 0.34321 0.30371 15 1PY -0.03542 0.02310 -0.04787 0.00995 0.00355 16 1PZ -0.24983 0.30024 -0.20948 0.29212 0.29854 17 8 H 1S 0.05364 -0.00740 -0.03354 -0.01105 -0.00100 18 9 C 1S 0.05691 -0.04531 -0.08128 -0.01835 0.04930 19 1PX -0.46706 0.04177 0.47952 -0.02934 -0.34788 20 1PY -0.16052 0.04058 0.14571 0.00662 -0.09901 21 1PZ -0.26487 -0.03873 0.28358 -0.02097 -0.17993 22 10 H 1S -0.04120 0.00927 0.00709 -0.00188 0.02131 23 11 H 1S 0.00523 -0.09714 0.01217 -0.07274 -0.01735 24 12 C 1S -0.00039 0.00637 -0.00423 -0.01678 -0.05369 25 1PX 0.21154 0.33881 -0.22844 -0.34406 -0.30366 26 1PY -0.03512 -0.02060 0.04684 0.00862 0.00222 27 1PZ 0.25838 0.29298 -0.20857 -0.29290 -0.29851 28 13 H 1S -0.05384 -0.00590 -0.03357 0.01091 0.00101 29 14 C 1S -0.05814 -0.04362 -0.08130 0.01807 -0.04921 30 1PX 0.46885 0.02866 0.48010 0.03112 0.34806 31 1PY -0.15963 -0.03593 -0.14371 0.00623 -0.09744 32 1PZ 0.26383 -0.04628 0.28366 0.02207 0.17987 33 15 H 1S -0.00802 -0.09694 0.01188 0.07277 0.01733 34 16 H 1S 0.04144 0.00817 0.00708 0.00183 -0.02128 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.01089 0.00310 0.20523 -0.02436 0.01627 2 1PX 0.00019 0.01142 0.06637 0.17224 0.00052 3 1PY 0.02358 -0.00183 0.62755 0.02339 -0.01608 4 1PZ 0.00050 -0.00454 0.02717 -0.39916 -0.04769 5 2 H 1S 0.00906 0.00538 0.16433 0.41278 0.02797 6 3 H 1S 0.00328 -0.00747 0.16765 -0.36522 -0.06332 7 4 C 1S -0.01086 0.00308 -0.20505 -0.02547 0.01612 8 1PX -0.00030 0.01143 -0.06997 0.17202 0.00046 9 1PY 0.02359 0.00189 0.62742 -0.01922 0.01631 10 1PZ -0.00048 -0.00453 -0.02492 -0.39948 -0.04772 11 5 H 1S -0.00329 -0.00745 -0.16573 -0.36626 -0.06334 12 6 H 1S -0.00910 0.00537 -0.16662 0.41203 0.02799 13 7 C 1S -0.14339 0.07223 0.00621 0.02409 -0.24205 14 1PX -0.05845 -0.29683 -0.00655 -0.00121 0.07268 15 1PY 0.56913 0.06148 -0.03706 0.01713 -0.15048 16 1PZ 0.04744 0.29521 -0.00634 0.00456 -0.06977 17 8 H 1S -0.11069 0.31076 0.01454 -0.02072 0.16605 18 9 C 1S -0.03957 -0.14403 0.02922 -0.01858 0.14538 19 1PX -0.13059 -0.22038 0.00107 -0.00928 0.11032 20 1PY 0.22567 0.08872 0.00189 0.03997 -0.40381 21 1PZ 0.02709 0.31199 0.00553 -0.01831 0.07987 22 10 H 1S -0.24693 0.04567 -0.02655 -0.02833 0.29826 23 11 H 1S 0.07515 -0.20596 -0.01958 0.03860 -0.28604 24 12 C 1S 0.14345 0.07202 -0.00626 0.02410 -0.24192 25 1PX 0.05582 -0.29653 0.00669 -0.00114 0.07192 26 1PY 0.56934 -0.06302 -0.03698 -0.01733 0.15091 27 1PZ -0.04729 0.29517 0.00634 0.00461 -0.06966 28 13 H 1S 0.11082 0.31077 -0.01447 -0.02080 0.16611 29 14 C 1S 0.03951 -0.14397 -0.02919 -0.01876 0.14529 30 1PX 0.12949 -0.22001 -0.00107 -0.00912 0.10847 31 1PY 0.22614 -0.08980 0.00198 -0.03998 0.40421 32 1PZ -0.02691 0.31182 -0.00550 -0.01829 0.07992 33 15 H 1S -0.07523 -0.20584 0.01951 0.03866 -0.28601 34 16 H 1S 0.24692 0.04548 0.02661 -0.02814 0.29828 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.00712 0.08892 0.09913 -0.47072 -0.02682 2 1PX 0.01919 -0.03854 -0.02232 0.13205 -0.00489 3 1PY -0.00763 0.02372 -0.06797 -0.03088 -0.04025 4 1PZ 0.00279 0.01456 -0.01955 -0.06241 0.02916 5 2 H 1S 0.00307 -0.07163 -0.07818 0.40769 -0.02323 6 3 H 1S 0.00442 -0.03589 -0.10346 0.25288 0.01890 7 4 C 1S 0.00715 -0.08898 0.09928 0.47086 0.02672 8 1PX -0.01920 0.03847 -0.02269 -0.13197 0.00506 9 1PY -0.00770 0.02384 0.06786 -0.03134 -0.04029 10 1PZ -0.00273 -0.01451 -0.01961 0.06233 -0.02913 11 5 H 1S -0.00439 0.03597 -0.10358 -0.25307 -0.01879 12 6 H 1S -0.00315 0.07167 -0.07827 -0.40779 0.02329 13 7 C 1S -0.35218 0.34025 -0.00597 0.07372 0.15111 14 1PX 0.24866 0.13164 0.05844 0.04248 -0.07809 15 1PY -0.03068 -0.05506 -0.03321 0.00479 -0.28485 16 1PZ -0.17387 -0.15555 -0.08065 -0.07032 0.10179 17 8 H 1S 0.04826 -0.39966 -0.05203 -0.11412 0.11067 18 9 C 1S 0.21332 -0.16710 0.39969 0.00820 0.18653 19 1PX 0.23201 0.01908 -0.04614 0.01078 -0.05154 20 1PY -0.03812 0.11583 0.14274 0.01537 0.36967 21 1PZ -0.34144 -0.15130 0.14481 0.01113 -0.00802 22 10 H 1S -0.14859 -0.00122 -0.38457 -0.00004 -0.43423 23 11 H 1S 0.20149 0.31436 -0.32115 0.00316 -0.02444 24 12 C 1S 0.35218 -0.34040 -0.00662 -0.07384 -0.15166 25 1PX -0.24867 -0.13150 0.05818 -0.04257 0.07917 26 1PY -0.03175 -0.05555 0.03318 0.00467 -0.28409 27 1PZ 0.17402 0.15569 -0.08043 0.07040 -0.10150 28 13 H 1S -0.04808 0.39992 -0.05150 0.11430 -0.10991 29 14 C 1S -0.21332 0.16669 0.39966 -0.00845 -0.18670 30 1PX -0.23197 -0.01951 -0.04555 -0.01071 0.05022 31 1PY -0.03934 0.11586 -0.14252 0.01541 0.36983 32 1PZ 0.34146 0.15097 0.14482 -0.01128 0.00757 33 15 H 1S -0.20151 -0.31388 -0.32133 -0.00290 0.02495 34 16 H 1S 0.14842 0.00158 -0.38422 0.00028 0.43427 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S -0.04499 0.10658 -0.35961 0.06496 2 1PX 0.00368 0.16413 0.05125 0.01035 3 1PY 0.03322 0.00649 0.27307 -0.01631 4 1PZ 0.00747 -0.45111 0.04882 0.00114 5 2 H 1S 0.04077 0.27208 0.33072 -0.05615 6 3 H 1S 0.04558 -0.42531 0.37554 -0.05685 7 4 C 1S -0.04510 -0.10871 -0.35881 -0.06458 8 1PX 0.00386 -0.16376 0.05333 -0.01034 9 1PY -0.03315 0.00411 -0.27281 -0.01606 10 1PZ 0.00745 0.45124 0.04616 -0.00119 11 5 H 1S 0.04560 0.42737 0.37292 0.05646 12 6 H 1S 0.04084 -0.26998 0.33213 0.05579 13 7 C 1S -0.29838 0.01268 0.01760 0.06277 14 1PX -0.06752 -0.01012 0.03866 0.19783 15 1PY -0.24334 -0.02370 0.01511 0.05251 16 1PZ 0.12819 0.01388 -0.02887 -0.26128 17 8 H 1S 0.39640 0.01077 -0.05156 -0.28376 18 9 C 1S 0.09226 -0.00082 0.10192 0.31153 19 1PX 0.12631 -0.00482 -0.04616 -0.02319 20 1PY 0.14315 0.02434 -0.01144 -0.08965 21 1PZ -0.22866 -0.01027 0.05701 0.17353 22 10 H 1S -0.19877 -0.02459 -0.06171 -0.10412 23 11 H 1S 0.17192 0.01555 -0.12858 -0.38420 24 12 C 1S -0.29804 -0.01263 0.01750 -0.06273 25 1PX -0.06861 0.01045 0.03839 -0.19814 26 1PY 0.24357 -0.02370 -0.01478 0.05161 27 1PZ 0.12823 -0.01405 -0.02842 0.26132 28 13 H 1S 0.39638 -0.01103 -0.05104 0.28377 29 14 C 1S 0.09254 0.00147 0.10153 -0.31182 30 1PX 0.12696 0.00446 -0.04622 0.02371 31 1PY -0.14326 0.02440 0.01108 -0.08959 32 1PZ -0.22883 0.01056 0.05678 -0.17365 33 15 H 1S 0.17211 -0.01631 -0.12811 0.38452 34 16 H 1S -0.19955 0.02418 -0.06164 0.10426 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX -0.01099 1.02280 3 1PY -0.05840 0.00966 1.02279 4 1PZ -0.00608 -0.03903 0.00806 1.11572 5 2 H 1S 0.55474 -0.38292 -0.39946 0.59518 0.86255 6 3 H 1S 0.55445 0.14514 -0.39616 -0.69516 -0.01059 7 4 C 1S 0.30558 0.07298 0.49447 0.03033 -0.00971 8 1PX 0.07499 0.66169 -0.04907 0.22461 -0.01904 9 1PY -0.49417 0.05452 -0.64641 0.02049 0.01497 10 1PZ 0.03022 0.22470 -0.01968 0.19347 -0.01895 11 5 H 1S -0.00745 -0.01683 -0.01206 0.00264 0.07692 12 6 H 1S -0.00971 -0.01900 -0.01504 -0.01897 -0.02606 13 7 C 1S -0.00625 -0.01330 0.00009 -0.00548 0.00204 14 1PX 0.03933 0.21628 -0.02886 0.08627 -0.00865 15 1PY 0.00588 0.02371 -0.00580 0.01128 -0.00214 16 1PZ 0.02949 0.17266 -0.02427 0.06741 -0.00719 17 8 H 1S 0.00346 0.00330 -0.00006 0.00161 0.00247 18 9 C 1S -0.00427 -0.03245 0.00085 -0.01398 0.00897 19 1PX -0.00870 0.00857 0.02249 0.00301 -0.03437 20 1PY 0.00406 0.00734 0.01024 0.00281 -0.01425 21 1PZ -0.01254 -0.01820 0.01451 -0.00979 -0.02079 22 10 H 1S 0.00903 -0.00549 0.01366 -0.00215 -0.00197 23 11 H 1S -0.00851 -0.05386 0.00723 -0.01924 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1S 0.85615 12 6 H 1S -0.01058 0.86255 13 7 C 1S 0.00072 0.00802 1.10057 14 1PX 0.02824 0.03161 0.05272 1.00947 15 1PY 0.00435 0.00803 0.02911 0.02697 0.99321 16 1PZ 0.02079 0.03354 -0.03461 -0.00515 -0.02305 17 8 H 1S 0.00669 0.00015 0.56720 0.42464 0.38099 18 9 C 1S 0.00666 -0.00044 0.29852 -0.36463 0.23803 19 1PX -0.01387 -0.02490 0.33456 0.19501 0.30718 20 1PY -0.00274 -0.00045 -0.25537 0.34470 -0.06508 21 1PZ -0.01078 -0.01252 -0.27038 0.51694 -0.17966 22 10 H 1S 0.00618 0.00681 -0.01343 0.01605 -0.00248 23 11 H 1S 0.00106 0.00607 0.00167 0.02995 -0.00600 24 12 C 1S 0.00161 0.00203 0.28490 0.01765 -0.48753 25 1PX -0.00247 -0.00866 0.01553 0.36980 -0.01138 26 1PY -0.00099 0.00210 0.48760 0.01581 -0.64804 27 1PZ -0.00104 -0.00719 0.03090 0.24249 -0.01600 28 13 H 1S 0.00308 0.00247 -0.01954 -0.00770 0.01993 29 14 C 1S 0.00882 0.00897 -0.00276 -0.00710 0.00747 30 1PX -0.03344 -0.03444 -0.00238 0.00218 0.02563 31 1PY 0.01334 0.01411 -0.01312 -0.01880 0.01554 32 1PZ -0.01842 -0.02080 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0.00972 -0.01274 0.01342 -0.01320 -0.00998 21 22 23 24 25 21 1PZ 1.07113 22 10 H 1S -0.10560 0.86535 23 11 H 1S 0.70778 -0.00635 0.85080 24 12 C 1S -0.00890 0.04892 -0.01652 1.10056 25 1PX -0.01476 0.00293 -0.03878 0.05284 1.00965 26 1PY 0.00066 0.06706 -0.01716 -0.02887 -0.02689 27 1PZ -0.01487 0.00970 -0.03440 -0.03461 -0.00531 28 13 H 1S -0.02002 -0.01274 0.00759 0.56720 0.42635 29 14 C 1S 0.01849 0.01343 0.00452 0.29855 -0.36356 30 1PX -0.12800 -0.01325 -0.00090 0.33346 0.19781 31 1PY 0.04430 0.00993 0.01640 0.25685 -0.34359 32 1PZ -0.11506 -0.00218 0.00241 -0.27034 0.51621 33 15 H 1S 0.00242 0.00060 0.04882 0.00167 0.02992 34 16 H 1S -0.00218 0.00219 0.00059 -0.01343 0.01602 26 27 28 29 30 26 1PY 0.99296 27 1PZ 0.02303 1.05067 28 13 H 1S -0.37913 -0.56413 0.86250 29 14 C 1S -0.23964 0.25177 -0.01270 1.12397 30 1PX -0.30606 0.62738 -0.01418 -0.03113 0.98524 31 1PY -0.06793 0.12906 -0.00705 -0.03056 -0.00315 32 1PZ 0.18187 0.07692 0.02011 0.03544 -0.02447 33 15 H 1S 0.00613 0.00068 0.07759 0.55217 -0.24752 34 16 H 1S 0.00255 -0.00267 -0.01991 0.55287 -0.07108 31 32 33 34 31 1PY 1.08811 32 1PZ 0.04788 1.07118 33 15 H 1S 0.30594 0.70770 0.85079 34 16 H 1S -0.80687 -0.10569 -0.00634 0.86534 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.00000 1.02280 3 1PY 0.00000 0.00000 1.02279 4 1PZ 0.00000 0.00000 0.00000 1.11572 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86255 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85615 7 4 C 1S 0.00000 1.11900 8 1PX 0.00000 0.00000 1.02289 9 1PY 0.00000 0.00000 0.00000 1.02272 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11572 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85615 12 6 H 1S 0.00000 0.86255 13 7 C 1S 0.00000 0.00000 1.10057 14 1PX 0.00000 0.00000 0.00000 1.00947 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99321 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05073 17 8 H 1S 0.00000 0.86249 18 9 C 1S 0.00000 0.00000 1.12397 19 1PX 0.00000 0.00000 0.00000 0.98513 20 1PY 0.00000 0.00000 0.00000 0.00000 1.08814 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.07113 22 10 H 1S 0.00000 0.86535 23 11 H 1S 0.00000 0.00000 0.85080 24 12 C 1S 0.00000 0.00000 0.00000 1.10056 25 1PX 0.00000 0.00000 0.00000 0.00000 1.00965 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 0.99296 27 1PZ 0.00000 1.05067 28 13 H 1S 0.00000 0.00000 0.86250 29 14 C 1S 0.00000 0.00000 0.00000 1.12397 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98524 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.08811 32 1PZ 0.00000 1.07118 33 15 H 1S 0.00000 0.00000 0.85079 34 16 H 1S 0.00000 0.00000 0.00000 0.86534 Gross orbital populations: 1 1 1 C 1S 1.11901 2 1PX 1.02280 3 1PY 1.02279 4 1PZ 1.11572 5 2 H 1S 0.86255 6 3 H 1S 0.85615 7 4 C 1S 1.11900 8 1PX 1.02289 9 1PY 1.02272 10 1PZ 1.11572 11 5 H 1S 0.85615 12 6 H 1S 0.86255 13 7 C 1S 1.10057 14 1PX 1.00947 15 1PY 0.99321 16 1PZ 1.05073 17 8 H 1S 0.86249 18 9 C 1S 1.12397 19 1PX 0.98513 20 1PY 1.08814 21 1PZ 1.07113 22 10 H 1S 0.86535 23 11 H 1S 0.85080 24 12 C 1S 1.10056 25 1PX 1.00965 26 1PY 0.99296 27 1PZ 1.05067 28 13 H 1S 0.86250 29 14 C 1S 1.12397 30 1PX 0.98524 31 1PY 1.08811 32 1PZ 1.07118 33 15 H 1S 0.85079 34 16 H 1S 0.86534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280323 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862552 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856146 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280331 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856148 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862550 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153973 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862492 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.268369 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865347 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850803 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153835 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862503 0.000000 0.000000 0.000000 14 C 0.000000 4.268506 0.000000 0.000000 15 H 0.000000 0.000000 0.850787 0.000000 16 H 0.000000 0.000000 0.000000 0.865335 Mulliken charges: 1 1 C -0.280323 2 H 0.137448 3 H 0.143854 4 C -0.280331 5 H 0.143852 6 H 0.137450 7 C -0.153973 8 H 0.137508 9 C -0.268369 10 H 0.134653 11 H 0.149197 12 C -0.153835 13 H 0.137497 14 C -0.268506 15 H 0.149213 16 H 0.134665 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000979 4 C 0.000971 7 C -0.016465 9 C 0.015481 12 C -0.016338 14 C 0.015372 APT charges: 1 1 C -0.303713 2 H 0.150683 3 H 0.135689 4 C -0.303793 5 H 0.135713 6 H 0.150704 7 C -0.194576 8 H 0.154291 9 C -0.219573 10 H 0.154920 11 H 0.122214 12 C -0.194163 13 H 0.154254 14 C -0.219896 15 H 0.122246 16 H 0.154925 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017341 4 C -0.017376 7 C -0.040285 9 C 0.057561 12 C -0.039909 14 C 0.057275 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5318 Y= -0.0008 Z= 0.1477 Tot= 0.5519 N-N= 1.440470331607D+02 E-N=-2.461440242394D+02 KE=-2.102708625328D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057660 -1.075207 2 O -0.952674 -0.971439 3 O -0.926220 -0.941263 4 O -0.805961 -0.818322 5 O -0.751845 -0.777571 6 O -0.656492 -0.680201 7 O -0.619262 -0.613089 8 O -0.588255 -0.586488 9 O -0.530474 -0.499586 10 O -0.512345 -0.489807 11 O -0.501747 -0.505153 12 O -0.462295 -0.453826 13 O -0.461047 -0.480585 14 O -0.440215 -0.447707 15 O -0.429247 -0.457708 16 O -0.327551 -0.360862 17 O -0.325328 -0.354729 18 V 0.017324 -0.260069 19 V 0.030666 -0.254565 20 V 0.098263 -0.218327 21 V 0.184947 -0.168042 22 V 0.193660 -0.188137 23 V 0.209701 -0.151705 24 V 0.210096 -0.237065 25 V 0.216294 -0.211592 26 V 0.218231 -0.178882 27 V 0.224918 -0.243711 28 V 0.229014 -0.244549 29 V 0.234958 -0.245853 30 V 0.238252 -0.189016 31 V 0.239730 -0.207080 32 V 0.244454 -0.201748 33 V 0.244617 -0.228606 34 V 0.249277 -0.209638 Total kinetic energy from orbitals=-2.102708625328D+01 Exact polarizability: 62.762 -0.013 67.155 -6.714 -0.016 33.559 Approx polarizability: 52.479 -0.017 60.149 -7.642 -0.018 24.972 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 --- -948.7446 -2.4939 -1.2937 -0.1983 -0.0061 1.9961 Low frequencies --- 3.5630 145.0165 200.5324 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5131113 4.9024009 3.6312626 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 -- -948.7446 145.0165 200.5324 Red. masses -- 6.8314 2.0452 4.7282 Frc consts -- 3.6229 0.0253 0.1120 IR Inten -- 15.7294 0.5773 2.1968 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.14 0.12 -0.07 0.04 0.16 -0.02 0.21 -0.09 2 1 -0.19 0.05 -0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 3 1 -0.19 0.05 -0.08 -0.20 -0.21 0.29 0.17 0.30 -0.09 4 6 0.31 0.14 0.12 0.07 0.04 -0.16 0.01 0.21 0.09 5 1 -0.19 -0.05 -0.08 0.20 -0.21 -0.29 -0.17 0.30 0.09 6 1 -0.19 -0.05 -0.08 0.02 0.28 -0.37 -0.09 0.09 0.12 7 6 0.03 -0.11 -0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 8 1 0.10 0.05 0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 9 6 -0.33 -0.09 -0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.10 10 1 -0.10 -0.06 -0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 11 1 0.25 0.07 0.17 -0.10 -0.12 0.02 -0.03 -0.10 -0.01 12 6 0.03 0.11 -0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 13 1 0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 14 6 -0.33 0.09 -0.09 0.07 -0.05 -0.05 0.24 -0.14 0.10 15 1 0.25 -0.07 0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 16 1 -0.10 0.06 -0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 4 5 6 A A A Frequencies -- 272.2965 355.0605 406.8563 Red. masses -- 2.6565 2.7484 2.0296 Frc consts -- 0.1160 0.2041 0.1979 IR Inten -- 0.4119 0.6348 1.2569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 0.11 0.00 0.00 0.11 0.03 0.02 2 1 -0.03 0.01 0.13 0.09 0.01 -0.01 0.17 -0.03 0.01 3 1 -0.20 0.00 0.06 0.09 0.01 -0.01 0.18 0.06 0.01 4 6 -0.10 0.00 0.07 0.11 0.00 0.00 -0.11 0.03 -0.02 5 1 -0.20 0.00 0.06 0.09 -0.01 -0.01 -0.18 0.06 -0.01 6 1 -0.03 -0.01 0.13 0.09 -0.01 -0.01 -0.17 -0.03 -0.01 7 6 0.14 0.00 0.09 -0.13 0.00 0.04 0.11 -0.03 0.12 8 1 0.33 -0.04 0.21 -0.19 -0.11 -0.10 0.39 0.01 0.36 9 6 -0.03 0.07 -0.16 0.02 0.22 -0.01 -0.05 -0.01 -0.06 10 1 -0.03 0.06 -0.35 0.09 0.21 -0.26 0.06 0.00 -0.09 11 1 -0.13 0.22 -0.14 0.02 0.47 0.07 -0.28 0.02 -0.13 12 6 0.14 0.00 0.09 -0.13 0.00 0.04 -0.11 -0.03 -0.12 13 1 0.33 0.04 0.21 -0.19 0.10 -0.10 -0.39 0.01 -0.36 14 6 -0.03 -0.07 -0.16 0.02 -0.22 -0.01 0.05 -0.01 0.06 15 1 -0.12 -0.22 -0.14 0.02 -0.47 0.07 0.29 0.02 0.13 16 1 -0.03 -0.06 -0.35 0.09 -0.21 -0.26 -0.06 0.00 0.09 7 8 9 A A A Frequencies -- 467.4198 592.4146 661.9918 Red. masses -- 3.6315 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2806 IR Inten -- 3.5571 3.2339 5.9980 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 2 1 0.30 0.06 0.14 0.00 0.00 0.01 -0.41 -0.08 -0.29 3 1 0.29 0.05 0.11 -0.04 -0.01 0.00 0.47 0.08 0.08 4 6 -0.27 0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 0.05 5 1 -0.29 0.05 -0.11 0.04 -0.01 0.00 0.47 -0.07 0.08 6 1 -0.30 0.06 -0.14 0.00 0.00 -0.01 -0.41 0.07 -0.29 7 6 -0.08 -0.04 -0.07 -0.12 -0.13 0.13 0.00 0.00 -0.02 8 1 -0.25 -0.07 -0.22 -0.22 -0.05 0.08 0.03 0.00 0.01 9 6 0.09 -0.02 0.08 -0.03 0.09 0.07 0.01 0.01 -0.01 10 1 0.09 -0.02 0.17 0.14 0.08 -0.30 0.02 0.01 -0.02 11 1 0.01 -0.13 0.00 -0.10 0.48 0.17 -0.02 0.02 -0.02 12 6 0.08 -0.04 0.07 0.12 -0.13 -0.13 0.00 0.00 -0.02 13 1 0.25 -0.07 0.22 0.22 -0.04 -0.08 0.03 0.00 0.01 14 6 -0.09 -0.02 -0.08 0.03 0.09 -0.07 0.01 -0.01 -0.01 15 1 -0.01 -0.13 0.00 0.10 0.48 -0.17 -0.02 -0.02 -0.02 16 1 -0.09 -0.02 -0.17 -0.14 0.08 0.30 0.02 -0.01 -0.02 10 11 12 A A A Frequencies -- 712.9496 796.7904 863.1601 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7717 0.0023 9.0544 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.02 0.01 0.01 0.01 0.00 -0.03 2 1 0.04 0.01 0.04 0.06 0.02 0.04 -0.22 0.42 0.16 3 1 -0.01 -0.02 0.02 0.03 -0.02 0.03 0.05 -0.42 0.26 4 6 0.03 0.00 0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 5 1 -0.01 0.02 0.02 -0.03 -0.02 -0.03 0.04 0.42 0.26 6 1 0.04 -0.01 0.04 -0.06 0.02 -0.04 -0.21 -0.42 0.16 7 6 -0.05 0.01 -0.03 0.07 0.02 0.03 0.01 0.00 0.00 8 1 0.28 0.03 0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 9 6 -0.01 0.04 -0.02 0.02 -0.03 0.03 0.00 0.00 0.00 10 1 0.32 0.10 0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 11 1 -0.29 -0.16 -0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 12 6 -0.05 -0.01 -0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 13 1 0.28 -0.02 0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 14 6 0.00 -0.04 -0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 15 1 -0.29 0.16 -0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 16 1 0.32 -0.10 0.31 0.40 -0.11 0.33 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 897.9641 924.2089 927.0177 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9099 26.7683 0.8800 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 2 1 0.21 -0.03 0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 3 1 0.24 0.01 0.07 -0.09 0.02 -0.03 0.46 -0.02 0.13 4 6 0.05 -0.04 0.03 0.00 0.01 0.01 0.01 0.00 -0.05 5 1 0.23 -0.01 0.07 -0.10 -0.02 -0.03 -0.46 -0.02 -0.13 6 1 0.21 0.03 0.10 -0.07 0.02 -0.05 0.45 0.02 0.25 7 6 0.01 0.04 0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 8 1 -0.20 -0.06 -0.19 -0.33 -0.02 -0.27 0.00 0.02 0.03 9 6 -0.03 0.01 -0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 10 1 -0.32 -0.02 0.06 0.45 0.03 0.03 -0.01 0.00 0.02 11 1 -0.27 -0.26 -0.21 -0.27 0.11 -0.05 0.05 -0.01 0.02 12 6 0.01 -0.04 0.04 0.04 0.02 0.04 0.01 0.00 -0.01 13 1 -0.20 0.06 -0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 14 6 -0.03 -0.01 -0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 15 1 -0.27 0.26 -0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 16 1 -0.32 0.02 0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 16 17 18 A A A Frequencies -- 954.6992 973.5323 1035.6163 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4574 2.0775 0.7645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 2 1 -0.21 0.02 -0.10 0.00 0.02 0.01 -0.28 0.05 -0.16 3 1 -0.21 0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 -0.10 4 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 5 1 -0.21 -0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 0.10 6 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 0.05 0.16 7 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 -0.01 0.02 -0.02 8 1 -0.10 -0.11 -0.17 0.48 0.04 0.42 -0.03 0.07 0.00 9 6 -0.01 0.10 -0.03 0.02 0.02 0.02 0.03 -0.03 0.02 10 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 -0.19 -0.08 -0.27 11 1 0.31 -0.23 -0.01 0.20 0.00 0.07 -0.39 -0.02 -0.12 12 6 0.04 -0.02 0.03 0.10 -0.02 0.08 0.01 0.02 0.02 13 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 0.03 0.07 0.00 14 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 -0.03 -0.03 -0.02 15 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 0.39 -0.02 0.12 16 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 0.19 -0.07 0.27 19 20 21 A A A Frequencies -- 1047.8462 1092.2783 1092.6798 Red. masses -- 1.4826 1.2159 1.3285 Frc consts -- 0.9591 0.8547 0.9345 IR Inten -- 10.1474 108.8891 4.5517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.06 0.01 -0.02 -0.08 0.01 -0.02 2 1 0.13 -0.01 0.08 0.34 -0.09 0.18 0.21 -0.08 0.11 3 1 0.20 -0.04 0.05 0.41 -0.08 0.12 0.28 0.00 0.05 4 6 0.03 0.00 0.01 -0.03 -0.01 -0.02 0.09 0.01 0.02 5 1 -0.20 -0.04 -0.05 0.31 0.08 0.10 -0.40 -0.03 -0.09 6 1 -0.13 -0.02 -0.08 0.26 0.06 0.14 -0.31 -0.10 -0.16 7 6 0.01 0.06 -0.07 0.00 -0.02 0.02 -0.01 -0.01 -0.01 8 1 0.04 0.20 0.06 0.00 -0.07 -0.01 0.00 -0.07 -0.04 9 6 0.01 -0.10 0.04 -0.05 -0.01 -0.04 0.07 0.04 0.04 10 1 0.39 -0.05 -0.28 0.20 0.03 0.13 -0.36 -0.04 -0.12 11 1 -0.15 0.31 0.10 0.28 0.03 0.09 -0.37 -0.14 -0.16 12 6 -0.01 0.06 0.07 0.00 0.01 0.03 0.01 -0.02 0.00 13 1 -0.04 0.20 -0.06 0.00 0.05 0.00 0.00 -0.09 0.04 14 6 -0.01 -0.10 -0.04 -0.07 0.02 -0.05 -0.05 0.03 -0.03 15 1 0.15 0.31 -0.10 0.37 -0.07 0.13 0.27 -0.13 0.13 16 1 -0.39 -0.05 0.28 0.30 -0.04 0.16 0.28 -0.02 0.07 22 23 24 A A A Frequencies -- 1132.4173 1176.4484 1247.8550 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3241 3.2344 0.8771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 2 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 3 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 4 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 5 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 6 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 7 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 8 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 9 6 -0.01 0.00 0.00 -0.04 0.04 0.02 0.05 0.00 -0.05 10 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 11 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 12 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 13 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 14 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 15 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 16 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 25 26 27 A A A Frequencies -- 1298.0832 1306.1375 1324.1621 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1901 0.3237 23.8872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 -0.07 0.00 2 1 0.03 0.00 0.02 -0.08 0.43 0.23 -0.07 0.39 0.29 3 1 0.02 0.01 0.00 0.11 0.44 -0.22 0.15 0.41 -0.26 4 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 -0.07 0.00 5 1 0.02 -0.01 0.00 0.11 -0.44 -0.22 -0.15 0.41 0.26 6 1 0.03 0.00 0.02 -0.08 -0.43 0.23 0.07 0.39 -0.28 7 6 0.04 0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 8 1 0.19 -0.29 -0.16 0.00 0.01 0.01 0.00 -0.01 0.00 9 6 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 -0.16 0.01 0.30 0.04 0.00 0.02 -0.01 0.00 0.02 11 1 -0.19 0.42 0.12 0.04 0.02 0.01 0.01 0.02 0.01 12 6 0.04 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 13 1 0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 -0.01 0.00 14 6 -0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 -0.19 -0.42 0.12 0.04 -0.02 0.01 -0.01 0.02 -0.01 16 1 -0.16 -0.02 0.30 0.04 0.00 0.02 0.01 0.00 -0.02 28 29 30 A A A Frequencies -- 1328.2354 1388.7193 1444.0096 Red. masses -- 1.1035 2.1699 3.9010 Frc consts -- 1.1471 2.4655 4.7926 IR Inten -- 9.6726 15.5384 1.3753 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.04 0.01 0.07 0.26 0.03 2 1 0.00 0.00 0.01 -0.05 -0.02 -0.08 -0.14 -0.04 -0.31 3 1 0.00 0.02 -0.01 -0.08 -0.03 0.02 -0.30 -0.06 0.12 4 6 0.00 0.00 0.00 0.02 -0.04 0.01 0.07 -0.25 0.03 5 1 0.00 0.02 0.01 -0.08 0.03 0.02 -0.30 0.05 0.12 6 1 0.00 0.00 -0.01 -0.05 0.02 -0.08 -0.14 0.04 -0.31 7 6 -0.02 0.03 0.03 -0.07 -0.12 0.06 -0.05 0.21 0.04 8 1 0.06 -0.17 -0.05 -0.15 0.18 0.18 0.09 -0.03 0.01 9 6 -0.03 0.02 0.03 0.10 -0.07 -0.12 -0.03 -0.08 -0.06 10 1 0.26 0.01 -0.42 -0.25 -0.06 0.41 0.24 -0.02 -0.05 11 1 0.15 -0.44 -0.09 -0.01 0.32 0.01 0.25 0.08 0.09 12 6 0.02 0.03 -0.03 -0.07 0.12 0.06 -0.05 -0.21 0.04 13 1 -0.05 -0.17 0.05 -0.15 -0.18 0.18 0.09 0.03 0.01 14 6 0.03 0.02 -0.03 0.10 0.07 -0.12 -0.03 0.08 -0.06 15 1 -0.15 -0.44 0.09 -0.01 -0.32 0.01 0.25 -0.08 0.09 16 1 -0.26 0.00 0.42 -0.25 0.06 0.41 0.24 0.02 -0.05 31 32 33 A A A Frequencies -- 1605.9445 1609.7732 2704.6737 Red. masses -- 8.9512 7.0490 1.0872 Frc consts -- 13.6017 10.7624 4.6858 IR Inten -- 1.6003 0.1671 0.7426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.39 0.00 -0.01 0.01 -0.01 0.02 0.00 -0.05 2 1 0.11 0.00 -0.18 0.06 -0.03 0.02 -0.24 -0.27 0.33 3 1 -0.08 0.00 0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 4 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 -0.02 0.00 0.05 5 1 -0.08 0.00 0.19 0.00 -0.02 -0.01 0.06 0.26 -0.39 6 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 0.24 -0.27 -0.33 7 6 0.15 -0.35 -0.13 -0.25 0.20 0.23 0.00 0.00 0.00 8 1 -0.01 -0.02 -0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 9 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 10 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 0.01 -0.09 0.00 11 1 -0.11 -0.14 0.02 0.09 0.16 -0.09 -0.05 -0.05 0.14 12 6 0.14 0.35 -0.12 0.25 0.21 -0.24 0.00 0.00 0.00 13 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 14 6 -0.12 -0.14 0.13 -0.20 -0.19 0.20 0.00 0.01 0.01 15 1 -0.11 0.13 0.01 -0.09 0.16 0.09 0.05 -0.05 -0.14 16 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 -0.01 -0.08 0.00 34 35 36 A A A Frequencies -- 2708.7086 2711.7441 2735.8007 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4418 10.0154 86.9545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 2 1 -0.03 -0.04 0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 3 1 0.00 0.02 0.02 0.02 -0.07 -0.10 -0.06 0.27 0.39 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 5 1 0.00 -0.01 0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 6 1 -0.03 0.03 0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 7 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 8 1 -0.09 -0.08 0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 9 6 -0.01 -0.04 0.04 0.01 0.04 -0.04 0.00 0.00 0.00 10 1 -0.05 0.36 -0.01 0.05 -0.36 0.01 0.01 -0.06 0.00 11 1 0.18 0.17 -0.53 -0.16 -0.16 0.48 -0.01 -0.01 0.03 12 6 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.09 0.08 0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 14 6 -0.01 0.04 0.04 -0.01 0.04 0.04 0.00 0.00 0.00 15 1 0.18 -0.16 -0.52 0.17 -0.16 -0.49 -0.01 0.01 0.03 16 1 -0.05 -0.35 -0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 37 38 39 A A A Frequencies -- 2752.0777 2758.4400 2762.5927 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7882 4.7205 4.7288 IR Inten -- 65.8935 90.8096 28.2140 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 2 1 -0.01 -0.01 0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 3 1 0.01 -0.02 -0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 4 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 5 1 -0.01 -0.02 0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 6 1 0.01 -0.01 -0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 7 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 8 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 -0.02 -0.02 0.02 9 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 10 1 0.02 -0.16 0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 11 1 -0.04 -0.03 0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 12 6 -0.03 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 13 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 0.01 -0.01 -0.02 14 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 15 1 0.04 -0.03 -0.11 -0.02 0.03 0.07 0.10 -0.13 -0.32 16 1 -0.02 -0.16 -0.01 -0.03 -0.28 -0.03 0.06 0.50 0.05 40 41 42 A A A Frequencies -- 2763.7515 2771.6722 2774.1421 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0302 24.7877 140.8458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 0.02 0.00 0.01 0.04 0.00 2 1 -0.07 -0.08 0.11 -0.12 -0.13 0.18 -0.21 -0.22 0.31 3 1 0.03 -0.10 -0.17 0.04 -0.11 -0.20 0.07 -0.22 -0.37 4 6 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 5 1 0.03 0.10 -0.16 0.04 0.12 -0.20 -0.07 -0.22 0.37 6 1 -0.07 0.07 0.11 -0.13 0.13 0.18 0.21 -0.22 -0.31 7 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.33 0.29 -0.42 0.04 0.03 -0.04 0.04 0.03 -0.05 9 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 -0.01 0.01 0.01 10 1 0.01 -0.09 0.01 -0.06 0.51 -0.05 0.03 -0.26 0.03 11 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 0.06 0.07 -0.18 12 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.34 -0.29 -0.42 0.04 -0.03 -0.04 -0.04 0.03 0.05 14 6 -0.01 0.00 0.02 0.01 0.03 -0.02 0.01 0.01 -0.01 15 1 0.07 -0.07 -0.20 -0.09 0.12 0.29 -0.06 0.07 0.19 16 1 0.01 0.10 0.01 -0.06 -0.51 -0.05 -0.03 -0.26 -0.03 ------------------- - 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 410.24623 466.79912 734.93251 X 0.99964 -0.00090 -0.02685 Y 0.00090 1.00000 -0.00006 Z 0.02685 0.00004 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39917 3.86621 2.45566 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.2 (Joules/Mol) 81.09349 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.65 288.52 391.77 510.85 585.37 (Kelvin) 672.51 852.35 952.46 1025.77 1146.40 1241.89 1291.97 1329.73 1333.77 1373.60 1400.69 1490.02 1507.62 1571.54 1572.12 1629.29 1692.64 1795.38 1867.65 1879.24 1905.17 1911.03 1998.05 2077.61 2310.59 2316.10 3891.42 3897.22 3901.59 3936.20 3959.62 3968.77 3974.75 3976.42 3987.81 3991.37 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.510 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.935 Vibration 1 0.616 1.908 2.737 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129112D-45 -45.889034 -105.663406 Total V=0 0.357137D+14 13.552834 31.206554 Vib (Bot) 0.328936D-58 -58.482889 -134.661828 Vib (Bot) 1 0.140023D+01 0.146199 0.336635 Vib (Bot) 2 0.994127D+00 -0.002558 -0.005890 Vib (Bot) 3 0.708913D+00 -0.149407 -0.344023 Vib (Bot) 4 0.517914D+00 -0.285743 -0.657947 Vib (Bot) 5 0.435872D+00 -0.360641 -0.830406 Vib (Bot) 6 0.361646D+00 -0.441717 -1.017090 Vib (Bot) 7 0.254017D+00 -0.595137 -1.370353 Vib (V=0) 0.909870D+01 0.958979 2.208132 Vib (V=0) 1 0.198682D+01 0.298159 0.686536 Vib (V=0) 2 0.161278D+01 0.207576 0.477962 Vib (V=0) 3 0.136750D+01 0.135928 0.312985 Vib (V=0) 4 0.121989D+01 0.086319 0.198757 Vib (V=0) 5 0.116331D+01 0.065697 0.151272 Vib (V=0) 6 0.111708D+01 0.048084 0.110718 Vib (V=0) 7 0.106083D+01 0.025644 0.059047 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134294D+06 5.128057 11.807789 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005772 0.000024121 -0.000006575 2 1 0.000003196 0.000001256 0.000002770 3 1 -0.000004655 0.000003488 0.000001296 4 6 -0.000005351 -0.000013928 0.000007136 5 1 -0.000006357 -0.000000755 0.000001200 6 1 -0.000001280 0.000001861 0.000001644 7 6 -0.000003977 0.000006328 -0.000002486 8 1 -0.000000618 0.000000100 0.000000098 9 6 0.000006052 -0.000008676 0.000003214 10 1 -0.000004880 -0.000001086 0.000001388 11 1 0.000004681 0.000001580 -0.000006030 12 6 -0.000007840 -0.000018977 -0.000015016 13 1 -0.000000295 -0.000000607 -0.000000676 14 6 0.000013371 0.000005962 0.000007238 15 1 -0.000001680 -0.000000710 0.000004788 16 1 0.000003860 0.000000043 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024121 RMS 0.000006870 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022631 RMS 0.000003879 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 --- -0.09074 0.00167 0.00612 0.00756 0.01017 Eigenvalues --- 0.01227 0.01519 0.01646 0.01867 0.02038 Eigenvalues --- 0.02118 0.02496 0.02570 0.02886 0.03174 Eigenvalues --- 0.03907 0.04340 0.04543 0.04730 0.05584 Eigenvalues --- 0.06034 0.06110 0.06928 0.08344 0.09932 Eigenvalues --- 0.10827 0.10936 0.12412 0.21566 0.22362 Eigenvalues --- 0.24865 0.26005 0.26487 0.26989 0.27080 Eigenvalues --- 0.27204 0.27700 0.27824 0.39974 0.54358 Eigenvalues --- 0.55799 0.63923 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D46 A26 1 0.57057 0.51318 0.21232 0.19372 0.17082 D35 R13 R3 D32 R9 1 -0.16623 0.15524 -0.15262 -0.14907 0.13931 Angle between quadratic step and forces= 63.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014464 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 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R2 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R3 2.61112 0.00002 0.00000 0.00002 0.00002 2.61114 R4 3.99667 -0.00001 0.00000 -0.00041 -0.00041 3.99626 R5 4.40835 0.00000 0.00000 0.00003 0.00003 4.40839 R6 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R7 2.04621 0.00000 0.00000 -0.00002 -0.00002 2.04619 R8 3.99581 0.00000 0.00000 0.00046 0.00046 3.99626 R9 4.40852 0.00000 0.00000 -0.00013 -0.00013 4.40839 R10 4.30019 0.00000 0.00000 -0.00032 -0.00032 4.29987 R11 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R12 2.60740 0.00000 0.00000 -0.00002 -0.00002 2.60738 R13 2.66662 -0.00001 0.00000 -0.00001 -0.00001 2.66661 R14 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R15 2.05143 0.00000 0.00000 -0.00002 -0.00002 2.05141 R16 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R17 2.60732 0.00002 0.00000 0.00006 0.00006 2.60738 R18 2.05138 0.00000 0.00000 0.00002 0.00002 2.05141 R19 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 A1 1.99326 0.00000 0.00000 -0.00001 -0.00001 1.99325 A2 2.11018 0.00000 0.00000 -0.00005 -0.00005 2.11013 A3 1.56382 0.00000 0.00000 0.00019 0.00019 1.56401 A4 1.28217 0.00000 0.00000 0.00019 0.00019 1.28235 A5 2.10571 0.00000 0.00000 0.00003 0.00003 2.10574 A6 1.57206 0.00000 0.00000 0.00003 0.00003 1.57209 A7 2.04293 0.00000 0.00000 0.00004 0.00004 2.04296 A8 1.91802 -0.00001 0.00000 -0.00012 -0.00012 1.91790 A9 1.72126 -0.00001 0.00000 -0.00013 -0.00013 1.72113 A10 2.10571 0.00000 0.00000 0.00003 0.00003 2.10574 A11 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A12 1.91779 0.00001 0.00000 0.00011 0.00011 1.91790 A13 1.72103 0.00000 0.00000 0.00010 0.00010 1.72113 A14 1.99318 0.00000 0.00000 0.00007 0.00007 1.99325 A15 1.57233 0.00000 0.00000 -0.00025 -0.00025 1.57209 A16 2.04320 0.00000 0.00000 -0.00024 -0.00024 2.04296 A17 1.56410 0.00000 0.00000 -0.00009 -0.00009 1.56401 A18 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A19 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A20 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A21 1.74414 0.00000 0.00000 -0.00013 -0.00013 1.74401 A22 1.78114 0.00000 0.00000 0.00020 0.00020 1.78134 A23 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A24 2.12515 0.00000 0.00000 0.00005 0.00005 2.12521 A25 1.97860 0.00000 0.00000 0.00002 0.00002 1.97862 A26 1.41968 0.00000 0.00000 0.00027 0.00027 1.41994 A27 2.06544 0.00000 0.00000 0.00002 0.00002 2.06545 A28 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A29 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A30 1.74391 0.00000 0.00000 0.00010 0.00010 1.74401 A31 1.78150 -0.00001 0.00000 -0.00015 -0.00015 1.78134 A32 2.12526 0.00000 0.00000 -0.00005 -0.00005 2.12521 A33 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A34 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 D1 -2.71418 0.00000 0.00000 -0.00011 -0.00011 -2.71429 D2 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D3 1.78031 0.00000 0.00000 0.00012 0.00012 1.78043 D4 1.32354 0.00000 0.00000 0.00011 0.00011 1.32365 D5 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D6 2.71422 0.00000 0.00000 0.00007 0.00007 2.71429 D7 -1.78849 0.00000 0.00000 0.00003 0.00003 -1.78847 D8 -2.24526 0.00000 0.00000 0.00001 0.00001 -2.24525 D9 1.78870 0.00000 0.00000 -0.00023 -0.00023 1.78847 D10 -1.78047 0.00000 0.00000 0.00004 0.00004 -1.78043 D11 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D12 -0.45676 0.00000 0.00000 -0.00002 -0.00002 -0.45678 D13 2.24549 0.00000 0.00000 -0.00025 -0.00025 2.24525 D14 -1.32367 0.00000 0.00000 0.00002 0.00002 -1.32365 D15 0.45680 0.00000 0.00000 -0.00002 -0.00002 0.45678 D16 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D17 -3.05441 0.00000 0.00000 -0.00004 -0.00004 -3.05445 D18 1.04973 0.00000 0.00000 -0.00002 -0.00002 1.04971 D19 1.23552 0.00000 0.00000 -0.00003 -0.00003 1.23549 D20 -0.94353 0.00000 0.00000 -0.00001 -0.00001 -0.94354 D21 -0.90878 0.00000 0.00000 -0.00004 -0.00004 -0.90882 D22 -3.08783 0.00000 0.00000 -0.00003 -0.00003 -3.08785 D23 0.90883 0.00000 0.00000 -0.00001 -0.00001 0.90882 D24 3.08783 0.00000 0.00000 0.00002 0.00002 3.08785 D25 -1.23553 0.00000 0.00000 0.00004 0.00004 -1.23549 D26 0.94346 0.00000 0.00000 0.00008 0.00008 0.94354 D27 3.05447 0.00000 0.00000 -0.00003 -0.00003 3.05445 D28 -1.04971 0.00000 0.00000 0.00000 0.00000 -1.04971 D29 -0.87101 0.00000 0.00000 -0.00012 -0.00012 -0.87113 D30 1.91849 0.00000 0.00000 0.00022 0.00022 1.91871 D31 -0.01225 0.00000 0.00000 0.00006 0.00006 -0.01219 D32 -2.73935 0.00000 0.00000 -0.00018 -0.00018 -2.73953 D33 -1.04088 0.00000 0.00000 0.00019 0.00019 -1.04069 D34 -2.97162 0.00000 0.00000 0.00003 0.00003 -2.97159 D35 0.58447 0.00000 0.00000 -0.00022 -0.00022 0.58425 D36 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D37 -2.96251 0.00000 0.00000 -0.00010 -0.00010 -2.96261 D38 2.96267 0.00000 0.00000 -0.00005 -0.00005 2.96261 D39 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D40 -2.14246 0.00000 0.00000 0.00032 0.00032 -2.14214 D41 1.38483 0.00000 0.00000 0.00010 0.00010 1.38493 D42 1.04046 0.00001 0.00000 0.00023 0.00023 1.04069 D43 -0.58418 0.00000 0.00000 -0.00007 -0.00007 -0.58425 D44 2.97148 0.00000 0.00000 0.00011 0.00011 2.97159 D45 -1.91893 0.00000 0.00000 0.00021 0.00021 -1.91871 D46 2.73962 0.00000 0.00000 -0.00009 -0.00009 2.73953 D47 0.01209 0.00000 0.00000 0.00010 0.00010 0.01219 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000411 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-1.091473D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3817 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1149 -DE/DX = 0.0 ! ! R5 R(1,15) 2.3328 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0833 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0828 -DE/DX = 0.0 ! ! R8 R(4,9) 2.1145 -DE/DX = 0.0 ! ! R9 R(4,11) 2.3329 -DE/DX = 0.0 ! ! R10 R(6,11) 2.2756 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0897 -DE/DX = 0.0 ! ! R12 R(7,9) 1.3798 -DE/DX = 0.0 ! ! R13 R(7,12) 1.4111 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0819 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3797 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0855 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2053 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9043 -DE/DX = 0.0 ! ! A3 A(2,1,14) 89.6003 -DE/DX = 0.0 ! ! A4 A(2,1,15) 73.4627 -DE/DX = 0.0 ! ! A5 A(3,1,4) 120.6483 -DE/DX = 0.0 ! ! A6 A(3,1,14) 90.0723 -DE/DX = 0.0 ! ! A7 A(3,1,15) 117.0511 -DE/DX = 0.0 ! ! A8 A(4,1,14) 109.8944 -DE/DX = 0.0 ! ! A9 A(4,1,15) 98.6211 -DE/DX = 0.0 ! ! A10 A(1,4,5) 120.6485 -DE/DX = 0.0 ! ! A11 A(1,4,6) 120.9016 -DE/DX = 0.0 ! ! A12 A(1,4,9) 109.8813 -DE/DX = 0.0 ! ! A13 A(1,4,11) 98.6078 -DE/DX = 0.0 ! ! A14 A(5,4,6) 114.2007 -DE/DX = 0.0 ! ! A15 A(5,4,9) 90.088 -DE/DX = 0.0 ! ! A16 A(5,4,11) 117.0669 -DE/DX = 0.0 ! ! A17 A(6,4,9) 89.6164 -DE/DX = 0.0 ! ! A18 A(8,7,9) 120.1411 -DE/DX = 0.0 ! ! A19 A(8,7,12) 118.342 -DE/DX = 0.0 ! ! A20 A(9,7,12) 120.7124 -DE/DX = 0.0 ! ! A21 A(4,9,7) 99.9318 -DE/DX = 0.0 ! ! A22 A(4,9,10) 102.0519 -DE/DX = 0.0 ! ! A23 A(7,9,10) 120.9582 -DE/DX = 0.0 ! ! A24 A(7,9,11) 121.7623 -DE/DX = 0.0 ! ! A25 A(10,9,11) 113.3651 -DE/DX = 0.0 ! ! A26 A(6,11,9) 81.3416 -DE/DX = 0.0 ! ! A27 A(7,12,13) 118.3409 -DE/DX = 0.0 ! ! A28 A(7,12,14) 120.7142 -DE/DX = 0.0 ! ! A29 A(13,12,14) 120.1406 -DE/DX = 0.0 ! ! A30 A(1,14,12) 99.9186 -DE/DX = 0.0 ! ! A31 A(1,14,16) 102.0722 -DE/DX = 0.0 ! ! A32 A(12,14,15) 121.7684 -DE/DX = 0.0 ! ! A33 A(12,14,16) 120.9586 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.367 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.5113 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0095 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) 102.0041 -DE/DX = 0.0 ! ! D4 D(2,1,4,11) 75.8333 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 0.0114 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 155.5132 -DE/DX = 0.0 ! ! D7 D(3,1,4,9) -102.4732 -DE/DX = 0.0 ! ! D8 D(3,1,4,11) -128.644 -DE/DX = 0.0 ! ! D9 D(14,1,4,5) 102.4851 -DE/DX = 0.0 ! ! D10 D(14,1,4,6) -102.0132 -DE/DX = 0.0 ! ! D11 D(14,1,4,9) 0.0005 -DE/DX = 0.0 ! ! D12 D(14,1,4,11) -26.1703 -DE/DX = 0.0 ! ! D13 D(15,1,4,5) 128.6573 -DE/DX = 0.0 ! ! D14 D(15,1,4,6) -75.8409 -DE/DX = 0.0 ! ! D15 D(15,1,4,9) 26.1727 -DE/DX = 0.0 ! ! D16 D(15,1,4,11) 0.0019 -DE/DX = 0.0 ! ! D17 D(2,1,14,12) -175.0046 -DE/DX = 0.0 ! ! D18 D(2,1,14,16) 60.1452 -DE/DX = 0.0 ! ! D19 D(3,1,14,12) 70.79 -DE/DX = 0.0 ! ! D20 D(3,1,14,16) -54.0602 -DE/DX = 0.0 ! ! D21 D(4,1,14,12) -52.0693 -DE/DX = 0.0 ! ! D22 D(4,1,14,16) -176.9195 -DE/DX = 0.0 ! ! D23 D(1,4,9,7) 52.0723 -DE/DX = 0.0 ! ! D24 D(1,4,9,10) 176.9197 -DE/DX = 0.0 ! ! D25 D(5,4,9,7) -70.7909 -DE/DX = 0.0 ! ! D26 D(5,4,9,10) 54.0565 -DE/DX = 0.0 ! ! D27 D(6,4,9,7) 175.0084 -DE/DX = 0.0 ! ! D28 D(6,4,9,10) -60.1441 -DE/DX = 0.0 ! ! D29 D(9,6,11,4) -49.9052 -DE/DX = 0.0 ! ! D30 D(8,7,9,4) 109.9214 -DE/DX = 0.0 ! ! D31 D(8,7,9,10) -0.702 -DE/DX = 0.0 ! ! D32 D(8,7,9,11) -156.953 -DE/DX = 0.0 ! ! D33 D(12,7,9,4) -59.6379 -DE/DX = 0.0 ! ! D34 D(12,7,9,10) -170.2613 -DE/DX = 0.0 ! ! D35 D(12,7,9,11) 33.4878 -DE/DX = 0.0 ! ! D36 D(8,7,12,13) 0.005 -DE/DX = 0.0 ! ! D37 D(8,7,12,14) -169.7394 -DE/DX = 0.0 ! ! D38 D(9,7,12,13) 169.7482 -DE/DX = 0.0 ! ! D39 D(9,7,12,14) 0.0039 -DE/DX = 0.0 ! ! D40 D(7,9,11,6) -122.754 -DE/DX = 0.0 ! ! D41 D(10,9,11,6) 79.3452 -DE/DX = 0.0 ! ! D42 D(7,12,14,1) 59.614 -DE/DX = 0.0 ! ! D43 D(7,12,14,15) -33.4709 -DE/DX = 0.0 ! ! D44 D(7,12,14,16) 170.2533 -DE/DX = 0.0 ! ! D45 D(13,12,14,1) -109.9464 -DE/DX = 0.0 ! ! D46 D(13,12,14,15) 156.9687 -DE/DX = 0.0 ! ! 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WALCOT - ODE TO PITT Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 27 16:54:41 2017.