Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1032. 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 17-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\TS_OPT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=4,11=1,14=-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=1,11=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 -0.75797 -1.29513 0.50458 C -1.40064 -0.39154 -0.29232 C -1.03901 0.9878 -0.28152 C -0.02472 1.44194 0.51918 C 1.58759 0.33803 -0.25014 C 1.28236 -0.9961 -0.2594 H -0.30545 -1.02342 1.4519 H -2.08637 -0.72729 -1.07054 H -1.46909 1.63007 -1.04927 H 0.34544 2.45628 0.434 H 2.21571 0.76557 0.52327 H 0.95423 -1.49607 -1.16123 H 1.61602 -1.66299 0.52384 H 1.54413 0.92696 -1.15988 H 0.20554 0.98089 1.47594 H -0.90576 -2.35998 0.3897 Add virtual bond connecting atoms C5 and C4 Dist= 3.97D+00. Add virtual bond connecting atoms C6 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms H11 and H15 Dist= 4.22D+00. Add virtual bond connecting atoms H13 and H7 Dist= 4.21D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3655 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1991 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0844 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0812 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.426 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3697 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0895 calculate D2E/DX2 analytically ! ! R9 R(4,5) 2.1 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0831 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0867 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3686 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0842 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0846 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0821 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.0815 calculate D2E/DX2 analytically ! ! R17 R(7,13) 2.2276 calculate D2E/DX2 analytically ! ! R18 R(11,15) 2.2349 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 98.2763 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.7113 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 121.6951 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 83.2377 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 102.9343 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 113.3673 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.0846 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 120.5855 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.5687 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.8591 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 117.6965 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 120.5851 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 100.3751 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 121.1707 calculate D2E/DX2 analytically ! ! A15 A(3,4,15) 122.0659 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 101.6007 calculate D2E/DX2 analytically ! ! A17 A(5,4,15) 86.3787 calculate D2E/DX2 analytically ! ! A18 A(10,4,15) 113.2128 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 110.1006 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 88.6351 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 89.4891 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 121.2267 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 120.9765 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 114.0441 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 109.7012 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 86.8679 calculate D2E/DX2 analytically ! ! A27 A(1,6,13) 87.1797 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 121.5779 calculate D2E/DX2 analytically ! ! A29 A(5,6,13) 121.8299 calculate D2E/DX2 analytically ! ! A30 A(12,6,13) 114.3456 calculate D2E/DX2 analytically ! ! A31 A(1,7,13) 85.6453 calculate D2E/DX2 analytically ! ! A32 A(5,11,15) 79.6875 calculate D2E/DX2 analytically ! ! A33 A(6,13,7) 81.8688 calculate D2E/DX2 analytically ! ! A34 A(4,15,11) 81.7298 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -58.8403 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 110.9227 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 28.4088 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -161.8281 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) -169.6741 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,8) 0.0889 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 51.1301 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -71.3804 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) 174.0339 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -71.056 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,12) 166.4335 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,13) 51.8479 calculate D2E/DX2 analytically ! ! D13 D(16,1,6,5) 176.4511 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,12) 53.9406 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,13) -60.645 calculate D2E/DX2 analytically ! ! D16 D(2,1,7,13) -117.9984 calculate D2E/DX2 analytically ! ! D17 D(6,1,7,13) -22.4826 calculate D2E/DX2 analytically ! ! D18 D(16,1,7,13) 78.7218 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 0.7489 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) 170.197 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,4) -169.3126 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,9) 0.1355 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 61.0359 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,10) 171.5035 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,15) -31.195 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,5) -108.1077 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,10) 2.3599 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,15) 159.6614 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -53.1339 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -176.0553 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,14) 69.8789 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,6) -178.216 calculate D2E/DX2 analytically ! ! D33 D(10,4,5,11) 58.8626 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,14) -55.2031 calculate D2E/DX2 analytically ! ! D35 D(15,4,5,6) 68.8183 calculate D2E/DX2 analytically ! ! D36 D(15,4,5,11) -54.1031 calculate D2E/DX2 analytically ! ! D37 D(15,4,5,14) -168.1688 calculate D2E/DX2 analytically ! ! D38 D(3,4,15,11) 123.37 calculate D2E/DX2 analytically ! ! D39 D(5,4,15,11) 23.3908 calculate D2E/DX2 analytically ! ! D40 D(10,4,15,11) -77.6844 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) 1.0031 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,12) 99.7446 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,13) -98.248 calculate D2E/DX2 analytically ! ! D44 D(11,5,6,1) 102.0846 calculate D2E/DX2 analytically ! ! D45 D(11,5,6,12) -159.1739 calculate D2E/DX2 analytically ! ! D46 D(11,5,6,13) 2.8335 calculate D2E/DX2 analytically ! ! D47 D(14,5,6,1) -101.038 calculate D2E/DX2 analytically ! ! D48 D(14,5,6,12) -2.2965 calculate D2E/DX2 analytically ! ! D49 D(14,5,6,13) 159.7109 calculate D2E/DX2 analytically ! ! D50 D(4,5,11,15) 23.5512 calculate D2E/DX2 analytically ! ! D51 D(6,5,11,15) -89.2519 calculate D2E/DX2 analytically ! ! D52 D(14,5,11,15) 112.3825 calculate D2E/DX2 analytically ! ! D53 D(1,6,13,7) -22.5826 calculate D2E/DX2 analytically ! ! D54 D(5,6,13,7) 88.9288 calculate D2E/DX2 analytically ! ! D55 D(12,6,13,7) -107.8598 calculate D2E/DX2 analytically ! ! D56 D(1,7,13,6) 51.2638 calculate D2E/DX2 analytically ! ! D57 D(5,11,15,4) -51.2629 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 -0.757972 -1.295131 0.504577 2 6 0 -1.400644 -0.391538 -0.292321 3 6 0 -1.039006 0.987799 -0.281519 4 6 0 -0.024719 1.441937 0.519184 5 6 0 1.587589 0.338034 -0.250138 6 6 0 1.282356 -0.996104 -0.259403 7 1 0 -0.305448 -1.023424 1.451897 8 1 0 -2.086373 -0.727290 -1.070535 9 1 0 -1.469091 1.630071 -1.049269 10 1 0 0.345439 2.456280 0.433996 11 1 0 2.215707 0.765566 0.523266 12 1 0 0.954227 -1.496068 -1.161226 13 1 0 1.616019 -1.662988 0.523841 14 1 0 1.544126 0.926962 -1.159884 15 1 0 0.205536 0.980889 1.475938 16 1 0 -0.905760 -2.359983 0.389697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365487 0.000000 3 C 2.430781 1.425998 0.000000 4 C 2.833622 2.431736 1.369724 0.000000 5 C 2.956092 3.076295 2.705953 2.099999 0.000000 6 C 2.199095 2.750468 3.053700 2.873793 1.368641 7 H 1.084444 2.154305 2.754606 2.650805 2.886881 8 H 2.137304 1.090216 2.158947 3.388683 3.912284 9 H 3.387762 2.159759 1.089462 2.140479 3.413395 10 H 3.910957 3.418539 2.141281 1.083128 2.549106 11 H 3.617954 3.883564 3.360093 2.340300 1.084191 12 H 2.397269 2.742335 3.304006 3.523349 2.143632 13 H 2.402399 3.373864 3.837243 3.511780 2.145680 14 H 3.606630 3.341074 2.729065 2.354940 1.084603 15 H 2.655590 2.755015 2.153506 1.086720 2.302753 16 H 1.081179 2.141223 3.417006 3.904817 3.729004 6 7 8 9 10 6 C 0.000000 7 H 2.334613 0.000000 8 H 3.475418 3.101943 0.000000 9 H 3.884732 3.827654 2.436933 0.000000 10 H 3.643840 3.683492 4.279304 2.484998 0.000000 11 H 2.141774 3.227857 4.824595 4.098533 2.522773 12 H 1.082089 2.939147 3.137593 3.956987 4.305393 13 H 1.081451 2.227637 4.138269 4.778788 4.311707 14 H 2.139526 3.747843 3.990621 3.096139 2.513189 15 H 2.842438 2.068563 3.828217 3.098787 1.811628 16 H 2.658825 1.809705 2.488335 4.278843 4.976329 11 12 13 14 15 11 H 0.000000 12 H 3.089310 0.000000 13 H 2.501500 1.818043 0.000000 14 H 1.819358 2.493804 3.089974 0.000000 15 H 2.234890 3.694657 3.144207 2.956736 0.000000 16 H 4.419327 2.571238 2.619764 4.382596 3.684606 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 -0.757972 -1.295131 0.504577 2 6 0 -1.400644 -0.391538 -0.292321 3 6 0 -1.039006 0.987799 -0.281519 4 6 0 -0.024720 1.441937 0.519184 5 6 0 1.587589 0.338035 -0.250138 6 6 0 1.282356 -0.996103 -0.259403 7 1 0 -0.305448 -1.023424 1.451897 8 1 0 -2.086373 -0.727291 -1.070535 9 1 0 -1.469092 1.630071 -1.049269 10 1 0 0.345438 2.456280 0.433996 11 1 0 2.215707 0.765567 0.523266 12 1 0 0.954227 -1.496068 -1.161226 13 1 0 1.616019 -1.662987 0.523841 14 1 0 1.544126 0.926963 -1.159884 15 1 0 0.205536 0.980889 1.475938 16 1 0 -0.905759 -2.359983 0.389697 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3899501 3.8274739 2.4382152 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.432358889500 -2.447443272406 0.953512301872 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 C2 Shell 2 SP 6 bf 5 - 8 -2.646833558165 -0.739900390280 -0.552406673972 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 C3 Shell 3 SP 6 bf 9 - 12 -1.963437687787 1.866669022964 -0.531993852285 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 C4 Shell 4 SP 6 bf 13 - 16 -0.046713336879 2.724866137830 0.981115531495 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 C5 Shell 5 SP 6 bf 17 - 20 3.000107952360 0.638792852933 -0.472692356509 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 C6 Shell 6 SP 6 bf 21 - 24 2.423302054724 -1.882362791665 -0.490200669130 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 H7 Shell 7 S 6 bf 25 - 25 -0.577212639974 -1.933991155844 2.743687662077 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 H8 Shell 8 S 6 bf 26 - 26 -3.942673348311 -1.374380170686 -2.023018006750 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 H9 Shell 9 S 6 bf 27 - 27 -2.776180974851 3.080386922396 -1.982831090808 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 H10 Shell 10 S 6 bf 28 - 28 0.652783240652 4.641696856542 0.820133541687 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 29 - 29 4.187078669788 1.446711659854 0.988829393570 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 H12 Shell 12 S 6 bf 30 - 30 1.803228437901 -2.827158044176 -2.194399159467 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 H13 Shell 13 S 6 bf 31 - 31 3.053834184821 -3.142590694213 0.989915986096 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 H14 Shell 14 S 6 bf 32 - 32 2.917974397393 1.751705456283 -2.191863146997 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 H15 Shell 15 S 6 bf 33 - 33 0.388405857640 1.853611835434 2.789118568038 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 -1.711637033580 -4.459722021842 0.736420563726 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 143.9611197359 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) = 0.112124439095 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 1.0053 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=1.67D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.04D-03 Max=3.31D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.49D-04 Max=6.02D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.11D-04 Max=1.02D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.74D-05 Max=1.31D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.89D-06 Max=2.08D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.45D-07 Max=5.41D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.23D-07 Max=1.18D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.19D-08 Max=1.73D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.10D-08 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 -- -1.05925 -0.95534 -0.92975 -0.80548 -0.75228 Alpha occ. eigenvalues -- -0.65809 -0.62012 -0.58879 -0.53332 -0.51417 Alpha occ. eigenvalues -- -0.50395 -0.46136 -0.45906 -0.43981 -0.42889 Alpha occ. eigenvalues -- -0.33498 -0.32393 Alpha virt. eigenvalues -- 0.01558 0.03475 0.09623 0.18115 0.19474 Alpha virt. eigenvalues -- 0.20989 0.21270 0.21649 0.21920 0.22344 Alpha virt. eigenvalues -- 0.22867 0.23580 0.23714 0.23943 0.24525 Alpha virt. eigenvalues -- 0.24558 0.24924 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05925 -0.95534 -0.92975 -0.80548 -0.75228 1 1 C 1S 0.34249 -0.15602 -0.45906 0.36965 0.02371 2 1PX -0.01470 0.10094 0.04553 0.03845 -0.14847 3 1PY 0.10722 -0.06993 -0.00366 -0.09889 0.06142 4 1PZ -0.05804 0.04699 0.05868 0.11844 -0.06531 5 2 C 1S 0.41423 -0.33375 -0.26553 -0.26726 0.18878 6 1PX 0.10108 -0.00832 -0.02914 0.09115 -0.05286 7 1PY 0.04005 -0.03986 0.22521 -0.24103 -0.10267 8 1PZ 0.06105 -0.02249 -0.06501 0.17946 -0.00431 9 3 C 1S 0.41954 -0.26865 0.31827 -0.28187 -0.17286 10 1PX 0.07329 0.04419 0.12880 0.19359 -0.02133 11 1PY -0.08253 0.07790 0.17120 0.15315 -0.12011 12 1PZ 0.06109 -0.00631 0.06838 0.17997 -0.02013 13 4 C 1S 0.35934 -0.04284 0.47494 0.35858 -0.04868 14 1PX -0.06248 0.12000 -0.06632 0.08707 0.16611 15 1PY -0.08494 0.01149 0.02421 0.06586 -0.01427 16 1PZ -0.06044 0.03010 -0.06321 0.12564 0.04666 17 5 C 1S 0.28427 0.51678 0.04846 -0.10835 0.40829 18 1PX -0.05978 0.00686 -0.01586 -0.03079 0.09974 19 1PY -0.04923 -0.14244 0.10843 0.10215 0.26523 20 1PZ 0.01315 -0.00365 0.01323 0.06327 -0.00247 21 6 C 1S 0.27430 0.49047 -0.17559 -0.13969 -0.40683 22 1PX -0.02765 0.07560 0.03567 -0.06557 0.04045 23 1PY 0.07599 0.14236 0.05375 -0.05792 0.28237 24 1PZ 0.01264 -0.00321 -0.00753 0.05834 -0.00093 25 7 H 1S 0.15969 -0.03008 -0.17274 0.23563 -0.05507 26 8 H 1S 0.13650 -0.13665 -0.12325 -0.18453 0.12607 27 9 H 1S 0.13870 -0.10743 0.14629 -0.19234 -0.10739 28 10 H 1S 0.12568 0.00631 0.22485 0.21345 0.00718 29 11 H 1S 0.11718 0.21598 0.05013 -0.00379 0.28972 30 12 H 1S 0.11758 0.18318 -0.10394 -0.06478 -0.27254 31 13 H 1S 0.11225 0.19705 -0.10230 -0.02433 -0.29151 32 14 H 1S 0.12250 0.20206 0.05424 -0.04734 0.27254 33 15 H 1S 0.16627 0.01112 0.17111 0.23408 0.02804 34 16 H 1S 0.11734 -0.04696 -0.22008 0.21752 -0.01428 6 7 8 9 10 O O O O O Eigenvalues -- -0.65809 -0.62012 -0.58879 -0.53332 -0.51417 1 1 C 1S 0.24299 0.05585 -0.00332 -0.00472 0.01924 2 1PX 0.11886 -0.10733 0.05692 0.23210 -0.00898 3 1PY -0.16393 -0.32601 -0.12371 -0.10138 -0.16638 4 1PZ 0.24497 -0.16333 0.15424 0.29827 0.12546 5 2 C 1S -0.27785 0.00376 0.01873 -0.01420 -0.02984 6 1PX 0.10713 -0.19913 -0.18120 -0.09315 -0.17241 7 1PY 0.13247 -0.25954 0.09188 0.31932 0.01226 8 1PZ 0.11531 -0.23506 -0.13549 -0.17012 -0.11301 9 3 C 1S 0.27925 -0.00656 0.03217 -0.02196 -0.00490 10 1PX -0.02553 -0.04467 -0.20948 -0.23981 -0.09694 11 1PY 0.17947 0.32177 0.02068 -0.23206 0.05492 12 1PZ -0.12327 -0.22394 -0.14297 -0.17436 -0.02125 13 4 C 1S -0.23992 0.06636 -0.01446 -0.00431 0.04297 14 1PX -0.17352 0.06963 0.10452 0.25537 -0.01633 15 1PY -0.06888 0.34791 0.07408 -0.01152 -0.04954 16 1PZ -0.25983 -0.14756 0.15313 0.29196 0.18084 17 5 C 1S 0.14788 0.00197 -0.00273 -0.02280 0.01989 18 1PX 0.05036 0.02003 0.20247 -0.06692 -0.22542 19 1PY 0.08485 0.07931 -0.00213 0.22740 -0.50660 20 1PZ -0.06214 -0.13611 0.42929 -0.21115 -0.02980 21 6 C 1S -0.14348 0.02375 -0.00435 -0.02281 0.01238 22 1PX -0.00259 -0.01550 0.17780 -0.16330 0.02552 23 1PY 0.10374 -0.09200 -0.08950 -0.17164 0.55453 24 1PZ 0.03143 -0.13835 0.42794 -0.22172 -0.04793 25 7 H 1S 0.23904 -0.15457 0.10572 0.23764 0.06379 26 8 H 1S -0.25253 0.24547 0.13336 0.05517 0.12178 27 9 H 1S 0.26111 0.23491 0.14873 0.05007 0.06266 28 10 H 1S -0.18394 0.26884 0.05699 0.04394 -0.03315 29 11 H 1S 0.07180 -0.03122 0.28292 -0.06484 -0.24556 30 12 H 1S -0.11676 0.12486 -0.24194 0.20500 -0.15940 31 13 H 1S -0.08493 -0.01784 0.27972 -0.06846 -0.26084 32 14 H 1S 0.13354 0.11096 -0.24180 0.19834 -0.17204 33 15 H 1S -0.24795 -0.14684 0.09925 0.22795 0.14949 34 16 H 1S 0.19600 0.25755 0.06542 0.03102 0.11607 11 12 13 14 15 O O O O O Eigenvalues -- -0.50395 -0.46136 -0.45906 -0.43981 -0.42889 1 1 C 1S 0.05674 0.04322 0.01928 0.00626 -0.00548 2 1PX 0.02829 -0.21725 0.21912 -0.12188 0.12176 3 1PY 0.47039 0.02567 -0.08855 -0.30109 0.04453 4 1PZ 0.13550 -0.20583 -0.31917 -0.04852 0.22052 5 2 C 1S 0.05491 -0.05749 -0.04469 0.04971 0.02042 6 1PX 0.10666 0.11341 0.39938 0.07854 -0.12611 7 1PY -0.03649 -0.05893 0.04976 0.39784 0.02686 8 1PZ 0.20504 0.29396 -0.17639 0.17165 -0.13439 9 3 C 1S -0.06156 0.07720 0.00071 0.04730 -0.02068 10 1PX -0.17403 -0.30711 0.15331 -0.11870 0.13392 11 1PY 0.07008 0.15355 -0.17619 -0.38990 -0.01369 12 1PZ -0.21216 -0.08703 -0.34635 0.18641 0.13004 13 4 C 1S -0.04342 -0.04667 -0.01288 0.00735 0.00542 14 1PX 0.19452 -0.01542 0.33598 0.01945 -0.09217 15 1PY 0.44910 -0.04505 -0.06544 0.33932 0.08414 16 1PZ -0.05489 0.36682 -0.12099 -0.05242 -0.22061 17 5 C 1S -0.01462 0.00306 -0.01482 0.00121 0.00198 18 1PX -0.04225 0.21539 -0.25951 0.13314 0.16289 19 1PY -0.12105 -0.03341 0.01588 -0.12184 -0.03945 20 1PZ -0.04733 0.16541 0.27398 -0.03410 0.38592 21 6 C 1S 0.02311 0.00771 -0.01346 0.00816 -0.00216 22 1PX 0.00963 0.00492 -0.30036 0.16391 -0.15682 23 1PY 0.12316 -0.02245 0.10778 0.05192 0.04253 24 1PZ 0.02890 -0.31266 0.07869 -0.04224 -0.38252 25 7 H 1S 0.19215 -0.17954 -0.14638 -0.16073 0.17920 26 8 H 1S -0.11826 -0.24524 -0.14200 -0.21807 0.15813 27 9 H 1S 0.15793 0.26583 0.06263 -0.23553 -0.14567 28 10 H 1S 0.34210 -0.08766 0.04310 0.27710 0.05599 29 11 H 1S -0.08307 0.19160 0.04158 0.00106 0.29266 30 12 H 1S -0.05967 0.21412 -0.00712 -0.02669 0.28241 31 13 H 1S -0.02772 -0.17427 -0.08839 -0.00941 -0.29031 32 14 H 1S -0.01783 -0.14025 -0.15872 -0.03463 -0.28741 33 15 H 1S -0.14743 0.22967 -0.00858 -0.17293 -0.17611 34 16 H 1S -0.32935 0.04617 0.08375 0.26759 -0.07190 16 17 18 19 20 O O V V V Eigenvalues -- -0.33498 -0.32393 0.01558 0.03475 0.09623 1 1 C 1S 0.06468 0.00194 0.06545 0.00039 -0.03574 2 1PX 0.42603 -0.27631 0.47551 0.18179 -0.33623 3 1PY 0.04731 0.00280 0.01563 -0.00906 -0.00357 4 1PZ -0.19528 0.20479 -0.28005 -0.11797 0.17715 5 2 C 1S -0.00405 -0.00338 0.00287 0.01747 -0.05180 6 1PX 0.39218 0.06198 -0.19033 -0.37412 0.30114 7 1PY -0.06528 -0.02695 0.00182 0.07818 -0.07717 8 1PZ -0.38169 -0.01526 0.16550 0.31688 -0.28871 9 3 C 1S -0.00538 -0.00565 0.00774 -0.01636 0.05463 10 1PX 0.05631 0.37413 -0.29533 0.25397 -0.30472 11 1PY 0.00401 -0.13501 0.12608 -0.05948 0.08141 12 1PZ 0.00151 -0.37996 0.27558 -0.21182 0.30190 13 4 C 1S -0.00610 0.07681 0.06881 0.03218 0.04973 14 1PX -0.26284 0.30932 0.41849 0.05059 0.33063 15 1PY 0.14319 -0.21567 -0.23597 -0.04399 -0.18191 16 1PZ 0.21471 -0.16290 -0.28689 -0.03319 -0.19680 17 5 C 1S -0.02622 -0.07914 -0.01995 -0.07335 -0.05840 18 1PX 0.43711 0.21863 0.02920 0.49693 0.33899 19 1PY -0.14723 -0.14012 -0.02513 -0.18811 -0.13143 20 1PZ -0.19995 -0.08066 -0.01836 -0.21434 -0.15195 21 6 C 1S -0.06763 -0.02494 -0.04637 0.04219 0.04364 22 1PX 0.21715 0.50028 0.31433 -0.44990 -0.33507 23 1PY 0.03589 -0.06838 -0.02585 0.05639 0.03365 24 1PZ -0.05486 -0.21098 -0.12824 0.17914 0.13822 25 7 H 1S 0.07115 0.05611 0.00346 -0.06389 0.01464 26 8 H 1S 0.04480 -0.02570 0.03051 -0.00172 0.00543 27 9 H 1S -0.02709 0.03846 0.02617 0.01669 -0.00068 28 10 H 1S 0.02084 -0.03063 -0.01024 0.00368 0.02033 29 11 H 1S 0.02367 -0.04190 -0.05758 0.03126 -0.00495 30 12 H 1S -0.07090 0.02461 -0.02832 -0.03501 -0.00218 31 13 H 1S -0.03800 0.01652 -0.03095 -0.04471 -0.00032 32 14 H 1S 0.03771 -0.06675 -0.04735 0.02130 -0.00235 33 15 H 1S 0.05960 0.07671 -0.03092 0.06480 -0.01446 34 16 H 1S -0.03935 0.01281 -0.00538 0.00171 -0.01956 21 22 23 24 25 V V V V V Eigenvalues -- 0.18115 0.19474 0.20989 0.21270 0.21649 1 1 C 1S 0.02277 -0.11642 -0.02268 -0.03757 0.13199 2 1PX -0.04923 0.18506 -0.00216 -0.00321 0.00057 3 1PY 0.22027 -0.11416 -0.04513 -0.01567 0.41502 4 1PZ -0.00074 0.30097 -0.01720 -0.01828 0.05951 5 2 C 1S 0.18332 0.03398 0.02819 0.01286 -0.21394 6 1PX 0.11646 0.25302 -0.00032 -0.01686 -0.03670 7 1PY 0.56313 -0.12523 -0.02046 -0.02894 0.17530 8 1PZ -0.02533 0.29361 0.00619 0.00345 -0.08191 9 3 C 1S -0.17550 0.05792 0.03110 0.00721 -0.27226 10 1PX 0.19034 0.29084 0.01037 0.01172 -0.13964 11 1PY 0.54794 -0.04105 0.01933 -0.02510 -0.10376 12 1PZ 0.04567 0.29468 0.00852 0.00223 -0.10374 13 4 C 1S -0.02652 -0.12463 -0.02440 0.03684 0.15816 14 1PX 0.16422 0.22057 0.02412 0.01444 -0.23314 15 1PY 0.17939 -0.00365 0.04295 0.02231 -0.38441 16 1PZ 0.01809 0.32253 -0.01512 0.01992 0.03204 17 5 C 1S -0.00609 0.00538 -0.02577 -0.15238 0.01193 18 1PX 0.00383 -0.00921 -0.18051 0.20871 0.00994 19 1PY 0.01360 0.00476 0.01457 0.59454 0.04244 20 1PZ 0.00045 -0.00584 -0.41082 -0.02299 -0.05561 21 6 C 1S 0.00835 0.00587 -0.02480 0.17116 0.02492 22 1PX 0.00332 -0.00778 -0.15244 0.07519 -0.00573 23 1PY 0.01262 -0.00366 0.05268 0.61230 0.01006 24 1PZ 0.00173 -0.00579 -0.38567 0.01881 -0.04736 25 7 H 1S -0.08475 -0.22591 0.03947 0.04471 -0.25922 26 8 H 1S 0.10040 0.33254 -0.02124 -0.02944 0.13070 27 9 H 1S -0.09218 0.33079 -0.02275 0.01884 0.14016 28 10 H 1S -0.25063 0.06568 -0.03143 -0.05161 0.30636 29 11 H 1S -0.00880 0.00502 0.42730 -0.20456 0.02454 30 12 H 1S 0.00144 -0.01349 -0.35844 0.18198 -0.05984 31 13 H 1S 0.00405 0.00419 0.39760 0.19355 0.03805 32 14 H 1S -0.00146 -0.01055 -0.37191 -0.20750 -0.08088 33 15 H 1S 0.07839 -0.24165 0.04131 -0.03057 -0.26052 34 16 H 1S 0.24244 0.04935 -0.02895 0.01076 0.30490 26 27 28 29 30 V V V V V Eigenvalues -- 0.21920 0.22344 0.22867 0.23580 0.23714 1 1 C 1S -0.21059 0.14695 0.39249 -0.03003 -0.21558 2 1PX 0.22170 0.04517 0.02559 0.00218 0.02447 3 1PY -0.14722 0.14045 -0.10193 -0.00708 0.37880 4 1PZ 0.34808 0.11442 0.13413 -0.02218 -0.02090 5 2 C 1S 0.34071 -0.36538 -0.04897 -0.05040 -0.16520 6 1PX 0.23243 0.10923 -0.05558 0.05322 -0.12093 7 1PY -0.13840 -0.06669 0.03062 0.00743 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14 1PX -0.10523 0.02728 0.02400 -0.00441 15 1PY 0.12976 -0.00791 -0.03462 -0.09900 16 1PZ -0.21893 0.03125 0.05567 0.15748 17 5 C 1S -0.03880 -0.28624 -0.20968 -0.04805 18 1PX -0.00813 0.07138 -0.17454 0.01245 19 1PY -0.02474 -0.16686 -0.18968 0.00052 20 1PZ 0.00711 0.38620 -0.21595 -0.00176 21 6 C 1S -0.04003 -0.13096 -0.37508 0.09820 22 1PX 0.00532 -0.12068 0.11346 -0.01364 23 1PY 0.03187 0.21164 0.20325 -0.03376 24 1PZ -0.00061 -0.35466 0.29842 -0.00349 25 7 H 1S 0.18056 -0.06901 -0.06149 0.40959 26 8 H 1S 0.38834 -0.01620 -0.00578 0.27568 27 9 H 1S 0.38697 -0.03564 -0.06440 -0.26962 28 10 H 1S -0.14821 -0.04743 -0.04337 -0.09088 29 11 H 1S 0.03323 -0.03438 0.40203 0.03811 30 12 H 1S 0.03740 -0.12816 0.56985 -0.08888 31 13 H 1S 0.04107 0.43971 0.12613 -0.08764 32 14 H 1S 0.03757 0.54417 0.05244 0.03775 33 15 H 1S 0.16207 -0.07595 -0.13064 -0.36296 34 16 H 1S -0.24863 -0.01451 -0.04265 0.11187 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12371 2 1PX 0.02493 1.00475 3 1PY -0.03823 0.02906 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29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1.06690 17 5 C 1S 0.00000 1.11770 18 1PX 0.00000 0.00000 1.02527 19 1PY 0.00000 0.00000 0.00000 1.02167 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11555 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 6 C 1S 1.11908 22 1PX 0.00000 1.02418 23 1PY 0.00000 0.00000 1.02795 24 1PZ 0.00000 0.00000 0.00000 1.11752 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84858 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 8 H 1S 0.86329 27 9 H 1S 0.00000 0.86212 28 10 H 1S 0.00000 0.00000 0.86452 29 11 H 1S 0.00000 0.00000 0.00000 0.86164 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85482 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 13 H 1S 0.86201 32 14 H 1S 0.00000 0.85540 33 15 H 1S 0.00000 0.00000 0.84949 34 16 H 1S 0.00000 0.00000 0.00000 0.86298 Gross orbital populations: 1 1 1 C 1S 1.12371 2 1PX 1.00475 3 1PY 1.08205 4 1PZ 1.07229 5 2 C 1S 1.10088 6 1PX 1.01614 7 1PY 0.97856 8 1PZ 1.04464 9 3 C 1S 1.10171 10 1PX 0.99710 11 1PY 1.00620 12 1PZ 1.05293 13 4 C 1S 1.12355 14 1PX 0.98767 15 1PY 1.08714 16 1PZ 1.06690 17 5 C 1S 1.11770 18 1PX 1.02527 19 1PY 1.02167 20 1PZ 1.11555 21 6 C 1S 1.11908 22 1PX 1.02418 23 1PY 1.02795 24 1PZ 1.11752 25 7 H 1S 0.84858 26 8 H 1S 0.86329 27 9 H 1S 0.86212 28 10 H 1S 0.86452 29 11 H 1S 0.86164 30 12 H 1S 0.85482 31 13 H 1S 0.86201 32 14 H 1S 0.85540 33 15 H 1S 0.84949 34 16 H 1S 0.86298 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.282807 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140218 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.157946 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.265253 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.280192 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.288731 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848575 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863293 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862117 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.864521 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861642 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854821 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862008 0.000000 0.000000 0.000000 14 H 0.000000 0.855401 0.000000 0.000000 15 H 0.000000 0.000000 0.849493 0.000000 16 H 0.000000 0.000000 0.000000 0.862982 Mulliken charges: 1 1 C -0.282807 2 C -0.140218 3 C -0.157946 4 C -0.265253 5 C -0.280192 6 C -0.288731 7 H 0.151425 8 H 0.136707 9 H 0.137883 10 H 0.135479 11 H 0.138358 12 H 0.145179 13 H 0.137992 14 H 0.144599 15 H 0.150507 16 H 0.137018 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005635 2 C -0.003511 3 C -0.020062 4 C 0.020733 5 C 0.002765 6 C -0.005560 APT charges: 1 1 C -0.282807 2 C -0.140218 3 C -0.157946 4 C -0.265253 5 C -0.280192 6 C -0.288731 7 H 0.151425 8 H 0.136707 9 H 0.137883 10 H 0.135479 11 H 0.138358 12 H 0.145179 13 H 0.137992 14 H 0.144599 15 H 0.150507 16 H 0.137018 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005635 2 C -0.003511 3 C -0.020062 4 C 0.020733 5 C 0.002765 6 C -0.005560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4467 Y= -0.0408 Z= 0.1471 Tot= 0.4720 N-N= 1.439611197359D+02 E-N=-2.459312544146D+02 KE=-2.102959491461D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.059250 -1.075808 2 O -0.955338 -0.973036 3 O -0.929754 -0.942669 4 O -0.805482 -0.817467 5 O -0.752283 -0.777974 6 O -0.658086 -0.680736 7 O -0.620122 -0.613050 8 O -0.588794 -0.586537 9 O -0.533319 -0.500637 10 O -0.514173 -0.492058 11 O -0.503949 -0.503195 12 O -0.461361 -0.477577 13 O -0.459055 -0.454248 14 O -0.439814 -0.447585 15 O -0.428886 -0.458404 16 O -0.334977 -0.360643 17 O -0.323927 -0.353172 18 V 0.015575 -0.262060 19 V 0.034747 -0.252761 20 V 0.096226 -0.218576 21 V 0.181149 -0.172173 22 V 0.194735 -0.194744 23 V 0.209891 -0.237471 24 V 0.212696 -0.154707 25 V 0.216491 -0.204072 26 V 0.219197 -0.171382 27 V 0.223443 -0.244412 28 V 0.228669 -0.244422 29 V 0.235800 -0.242199 30 V 0.237142 -0.192776 31 V 0.239430 -0.205253 32 V 0.245251 -0.209484 33 V 0.245579 -0.219542 34 V 0.249244 -0.209261 Total kinetic energy from orbitals=-2.102959491461D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 47.425 2.152 58.437 9.907 -2.719 25.362 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 -0.009385580 -0.001410624 0.003522191 2 6 0.000018156 0.000001848 -0.000003966 3 6 -0.000006722 -0.000008696 0.000002229 4 6 -0.011006510 0.007550235 0.005293576 5 6 0.011039415 -0.007489090 -0.005281303 6 6 0.009366564 0.001381407 -0.003496518 7 1 0.000002237 0.000004218 -0.000005377 8 1 -0.000004875 0.000001157 -0.000002891 9 1 0.000005193 -0.000003077 -0.000002747 10 1 -0.000012402 -0.000001162 -0.000015733 11 1 0.000018531 -0.000028270 0.000001551 12 1 -0.000003582 0.000007989 -0.000002879 13 1 -0.000003251 0.000011863 0.000005185 14 1 0.000001190 -0.000012947 -0.000003493 15 1 -0.000009937 -0.000007259 -0.000010158 16 1 -0.000018428 0.000002408 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.011039415 RMS 0.003583449 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010379508 RMS 0.001449327 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 --- -0.04937 0.00165 0.00639 0.00720 0.00953 Eigenvalues --- 0.01143 0.01254 0.01695 0.01804 0.02026 Eigenvalues --- 0.02137 0.02437 0.02476 0.02596 0.02880 Eigenvalues --- 0.03255 0.03788 0.03904 0.04051 0.04106 Eigenvalues --- 0.04393 0.04966 0.05578 0.05677 0.08397 Eigenvalues --- 0.10718 0.10929 0.12352 0.22340 0.22433 Eigenvalues --- 0.24343 0.24739 0.26440 0.26898 0.26937 Eigenvalues --- 0.27210 0.27380 0.27738 0.39450 0.57488 Eigenvalues --- 0.58104 0.66245 Eigenvectors required to have negative eigenvalues: R9 R2 D45 D49 D25 1 -0.54884 -0.51694 0.16789 -0.16728 -0.16288 D3 D28 D4 D52 A34 1 0.15345 -0.14340 0.13408 0.13199 -0.12445 RFO step: Lambda0=3.263490994D-03 Lambda=-1.27548018D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01899252 RMS(Int)= 0.00072548 Iteration 2 RMS(Cart)= 0.00053583 RMS(Int)= 0.00045851 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00045851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58040 0.00050 0.00000 0.02505 0.02512 2.60551 R2 4.15569 0.00791 0.00000 -0.14357 -0.14374 4.01195 R3 2.04930 0.00008 0.00000 0.00062 0.00094 2.05024 R4 2.04313 0.00000 0.00000 0.00065 0.00065 2.04378 R5 2.69475 0.00079 0.00000 -0.03054 -0.03032 2.66442 R6 2.06021 0.00000 0.00000 -0.00069 -0.00069 2.05952 R7 2.58840 0.00031 0.00000 0.02248 0.02263 2.61104 R8 2.05878 0.00000 0.00000 -0.00024 -0.00024 2.05855 R9 3.96842 0.01038 0.00000 -0.03725 -0.03734 3.93108 R10 2.04681 0.00000 0.00000 -0.00075 -0.00075 2.04607 R11 2.05360 -0.00008 0.00000 -0.00086 -0.00085 2.05276 R12 2.58636 -0.00079 0.00000 0.02621 0.02600 2.61235 R13 2.04882 -0.00025 0.00000 -0.00113 -0.00120 2.04762 R14 2.04960 0.00000 0.00000 -0.00066 -0.00066 2.04894 R15 2.04485 0.00000 0.00000 0.00111 0.00111 2.04596 R16 2.04365 -0.00026 0.00000 0.00081 0.00070 2.04435 R17 4.20962 0.00237 0.00000 0.07325 0.07326 4.28288 R18 4.22333 0.00329 0.00000 0.07827 0.07829 4.30162 A1 1.71525 0.00118 0.00000 0.02531 0.02568 1.74092 A2 2.14172 0.00008 0.00000 -0.01223 -0.01485 2.12686 A3 2.12398 0.00006 0.00000 -0.01107 -0.01138 2.11260 A4 1.45277 -0.00138 0.00000 0.06536 0.06583 1.51860 A5 1.79654 -0.00027 0.00000 -0.01643 -0.01656 1.77999 A6 1.97863 -0.00005 0.00000 0.00146 0.00115 1.97978 A7 2.11333 0.00032 0.00000 -0.00739 -0.00759 2.10573 A8 2.10461 -0.00017 0.00000 -0.00794 -0.00787 2.09675 A9 2.05196 -0.00010 0.00000 0.01408 0.01419 2.06615 A10 2.10939 0.00011 0.00000 -0.00600 -0.00609 2.10329 A11 2.05419 -0.00005 0.00000 0.01351 0.01355 2.06774 A12 2.10461 -0.00004 0.00000 -0.00786 -0.00779 2.09681 A13 1.75188 0.00083 0.00000 0.00290 0.00305 1.75493 A14 2.11483 0.00003 0.00000 -0.00786 -0.00797 2.10685 A15 2.13045 0.00037 0.00000 -0.00904 -0.00957 2.12088 A16 1.77327 0.00008 0.00000 0.00730 0.00725 1.78052 A17 1.50759 -0.00184 0.00000 0.03620 0.03629 1.54388 A18 1.97594 -0.00010 0.00000 0.00021 -0.00035 1.97559 A19 1.92162 -0.00054 0.00000 -0.00063 -0.00076 1.92086 A20 1.54698 -0.00116 0.00000 0.02537 0.02553 1.57250 A21 1.56188 0.00076 0.00000 0.02954 0.02972 1.59160 A22 2.11580 0.00074 0.00000 -0.00943 -0.00966 2.10614 A23 2.11144 -0.00043 0.00000 -0.01095 -0.01141 2.10003 A24 1.99045 0.00006 0.00000 0.00044 -0.00043 1.99001 A25 1.91465 -0.00030 0.00000 0.00134 0.00116 1.91581 A26 1.51613 0.00068 0.00000 0.04989 0.05043 1.56656 A27 1.52157 -0.00100 0.00000 0.03774 0.03791 1.55948 A28 2.12193 -0.00046 0.00000 -0.01375 -0.01505 2.10688 A29 2.12633 0.00060 0.00000 -0.01350 -0.01406 2.11228 A30 1.99571 0.00006 0.00000 0.00158 -0.00089 1.99482 A31 1.49479 0.00156 0.00000 -0.06493 -0.06436 1.43043 A32 1.39081 0.00145 0.00000 -0.01768 -0.01793 1.37288 A33 1.42888 0.00124 0.00000 -0.03483 -0.03497 1.39391 A34 1.42645 0.00209 0.00000 -0.02891 -0.02890 1.39756 D1 -1.02696 0.00008 0.00000 -0.00420 -0.00437 -1.03132 D2 1.93597 0.00035 0.00000 -0.01109 -0.01113 1.92483 D3 0.49583 -0.00080 0.00000 0.08853 0.08810 0.58393 D4 -2.82443 -0.00053 0.00000 0.08165 0.08133 -2.74310 D5 -2.96137 -0.00046 0.00000 0.00234 0.00240 -2.95897 D6 0.00155 -0.00020 0.00000 -0.00455 -0.00437 -0.00282 D7 0.89239 -0.00071 0.00000 0.00407 0.00446 0.89685 D8 -1.24582 -0.00043 0.00000 -0.00081 -0.00003 -1.24586 D9 3.03747 -0.00051 0.00000 0.00467 0.00496 3.04243 D10 -1.24016 -0.00060 0.00000 0.01132 0.01075 -1.22941 D11 2.90481 -0.00031 0.00000 0.00643 0.00626 2.91107 D12 0.90492 -0.00040 0.00000 0.01192 0.01125 0.91617 D13 3.07965 -0.00028 0.00000 -0.00376 -0.00383 3.07582 D14 0.94144 0.00001 0.00000 -0.00865 -0.00833 0.93311 D15 -1.05846 -0.00008 0.00000 -0.00316 -0.00333 -1.06179 D16 -2.05946 -0.00005 0.00000 -0.07190 -0.07165 -2.13111 D17 -0.39239 0.00048 0.00000 0.00035 0.00001 -0.39238 D18 1.37395 -0.00038 0.00000 0.00965 0.00990 1.38386 D19 0.01307 -0.00002 0.00000 -0.00442 -0.00456 0.00851 D20 2.97050 0.00010 0.00000 -0.00735 -0.00739 2.96310 D21 -2.95506 -0.00027 0.00000 0.00437 0.00423 -2.95083 D22 0.00236 -0.00015 0.00000 0.00144 0.00140 0.00376 D23 1.06528 -0.00066 0.00000 -0.02016 -0.02007 1.04520 D24 2.99330 0.00004 0.00000 -0.01233 -0.01229 2.98101 D25 -0.54446 0.00094 0.00000 -0.06349 -0.06332 -0.60778 D26 -1.88684 -0.00078 0.00000 -0.01940 -0.01944 -1.90628 D27 0.04119 -0.00008 0.00000 -0.01157 -0.01165 0.02954 D28 2.78662 0.00082 0.00000 -0.06273 -0.06269 2.72393 D29 -0.92736 0.00058 0.00000 0.00596 0.00610 -0.92126 D30 -3.07275 0.00038 0.00000 0.00565 0.00585 -3.06689 D31 1.21962 0.00032 0.00000 0.00662 0.00652 1.22614 D32 -3.11046 0.00020 0.00000 0.01070 0.01090 -3.09956 D33 1.02735 0.00001 0.00000 0.01039 0.01065 1.03800 D34 -0.96348 -0.00006 0.00000 0.01136 0.01133 -0.95215 D35 1.20111 0.00067 0.00000 0.00326 0.00341 1.20452 D36 -0.94428 0.00047 0.00000 0.00295 0.00316 -0.94111 D37 -2.93510 0.00041 0.00000 0.00392 0.00384 -2.93126 D38 2.15321 -0.00084 0.00000 0.01852 0.01850 2.17171 D39 0.40825 -0.00068 0.00000 -0.00710 -0.00700 0.40125 D40 -1.35585 0.00002 0.00000 -0.03042 -0.03044 -1.38628 D41 0.01751 -0.00001 0.00000 -0.00392 -0.00401 0.01350 D42 1.74087 0.00043 0.00000 0.05355 0.05325 1.79412 D43 -1.71475 0.00118 0.00000 -0.04633 -0.04607 -1.76082 D44 1.78171 -0.00150 0.00000 0.02320 0.02302 1.80473 D45 -2.77811 -0.00106 0.00000 0.08067 0.08028 -2.69783 D46 0.04945 -0.00031 0.00000 -0.01921 -0.01904 0.03041 D47 -1.76345 -0.00038 0.00000 -0.03551 -0.03539 -1.79883 D48 -0.04008 0.00006 0.00000 0.02196 0.02187 -0.01822 D49 2.78748 0.00080 0.00000 -0.07792 -0.07745 2.71003 D50 0.41105 -0.00067 0.00000 -0.00679 -0.00691 0.40413 D51 -1.55774 0.00056 0.00000 -0.02032 -0.02017 -1.57791 D52 1.96144 -0.00036 0.00000 0.03689 0.03702 1.99846 D53 -0.39414 0.00049 0.00000 -0.00208 -0.00133 -0.39547 D54 1.55210 -0.00039 0.00000 0.02139 0.02157 1.57367 D55 -1.88251 0.00021 0.00000 -0.07416 -0.07400 -1.95651 D56 0.89472 0.00065 0.00000 -0.02874 -0.02943 0.86529 D57 -0.89471 -0.00098 0.00000 0.02460 0.02449 -0.87022 Item Value Threshold Converged? Maximum Force 0.010380 0.000450 NO RMS Force 0.001449 0.000300 NO Maximum Displacement 0.085242 0.001800 NO RMS Displacement 0.019001 0.001200 NO Predicted change in Energy= 1.059953D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719510 -1.283683 0.494217 2 6 0 -1.396321 -0.378980 -0.296013 3 6 0 -1.050414 0.987805 -0.281598 4 6 0 -0.019449 1.442076 0.518304 5 6 0 1.569157 0.335614 -0.242922 6 6 0 1.249461 -1.009286 -0.250852 7 1 0 -0.327573 -1.012036 1.468740 8 1 0 -2.084962 -0.731011 -1.063881 9 1 0 -1.486582 1.641879 -1.035652 10 1 0 0.347183 2.456551 0.424864 11 1 0 2.221564 0.744206 0.519644 12 1 0 0.965513 -1.504787 -1.170654 13 1 0 1.619726 -1.674954 0.517349 14 1 0 1.555196 0.907038 -1.164270 15 1 0 0.179648 1.003203 1.491822 16 1 0 -0.860652 -2.348622 0.369002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378777 0.000000 3 C 2.423024 1.409950 0.000000 4 C 2.814326 2.423868 1.381700 0.000000 5 C 2.898878 3.050823 2.699815 2.080239 0.000000 6 C 2.123033 2.720200 3.046103 2.865469 1.382398 7 H 1.084943 2.158087 2.754187 2.649705 2.888517 8 H 2.144196 1.089850 2.153273 3.389980 3.894130 9 H 3.389367 2.153853 1.089335 2.146434 3.416473 10 H 3.889987 3.405834 2.146994 1.082732 2.537229 11 H 3.572520 3.875040 3.377451 2.347161 1.083554 12 H 2.379072 2.758750 3.326770 3.536486 2.147591 13 H 2.371846 3.381959 3.854641 3.521758 2.150105 14 H 3.567090 3.334542 2.752243 2.365762 1.084253 15 H 2.652084 2.755079 2.158311 1.086271 2.320721 16 H 1.081524 2.146783 3.404561 3.885783 3.671994 6 7 8 9 10 6 C 0.000000 7 H 2.333247 0.000000 8 H 3.443375 3.095410 0.000000 9 H 3.889796 3.828648 2.447338 0.000000 10 H 3.644547 3.684572 4.276944 2.481832 0.000000 11 H 2.147879 3.237788 4.819750 4.120086 2.540553 12 H 1.082674 2.980147 3.148894 3.991554 4.315114 13 H 1.081824 2.266402 4.137153 4.802327 4.324032 14 H 2.144786 3.763032 3.992999 3.131924 2.526981 15 H 2.869063 2.078219 3.829827 3.093921 1.810714 16 H 2.574998 1.811093 2.483698 4.276557 4.954965 11 12 13 14 15 11 H 0.000000 12 H 3.081029 0.000000 13 H 2.492901 1.818325 0.000000 14 H 1.818276 2.482875 3.081995 0.000000 15 H 2.276320 3.741173 3.193110 2.992692 0.000000 16 H 4.369020 2.533274 2.574511 4.334348 3.684790 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 -0.526395 -1.370337 0.504862 2 6 0 -1.328798 -0.574677 -0.285140 3 6 0 -1.179309 0.827314 -0.279408 4 6 0 -0.218178 1.427053 0.511563 5 6 0 1.506295 0.551757 -0.254887 6 6 0 1.379701 -0.824831 -0.254408 7 1 0 -0.171064 -1.040646 1.475503 8 1 0 -1.965295 -1.024688 -1.046806 9 1 0 -1.707877 1.409038 -1.033640 10 1 0 0.000955 2.482595 0.410958 11 1 0 2.098902 1.052617 0.501450 12 1 0 1.163209 -1.360577 -1.169990 13 1 0 1.844748 -1.427260 0.514457 14 1 0 1.406390 1.110344 -1.178794 15 1 0 0.046589 1.026119 1.485799 16 1 0 -0.516451 -2.445216 0.385573 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4142938 3.8857822 2.4664385 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 144.1829317566 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\TS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997510 0.002536 -0.003166 -0.070413 Ang= 8.09 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) = 0.112816546455 A.U. after 15 cycles NFock= 14 Conv=0.24D-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 0.004786703 -0.001671524 0.000245333 2 6 -0.001035182 0.003655296 -0.001989667 3 6 -0.002085316 -0.002595338 -0.001643618 4 6 0.003550785 -0.000208685 0.000524961 5 6 -0.000970314 0.004517382 0.000780690 6 6 -0.004413330 -0.003399438 0.001214305 7 1 -0.000477587 -0.000019951 0.000522973 8 1 -0.000251277 0.000059667 0.000190297 9 1 -0.000220532 0.000072627 0.000171023 10 1 -0.000015638 0.000024784 -0.000015388 11 1 0.000453182 -0.000107680 -0.000030772 12 1 0.000378332 -0.000133854 -0.000324509 13 1 0.000704744 -0.000218600 -0.000024030 14 1 0.000231025 0.000003113 -0.000132950 15 1 -0.000335857 0.000145811 0.000328386 16 1 -0.000299738 -0.000123610 0.000182967 ------------------------------------------------------------------- Cartesian Forces: Max 0.004786703 RMS 0.001629847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003527461 RMS 0.000625155 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 --- -0.06630 0.00170 0.00675 0.00739 0.00951 Eigenvalues --- 0.01147 0.01340 0.01697 0.01819 0.02024 Eigenvalues --- 0.02169 0.02442 0.02504 0.02609 0.02877 Eigenvalues --- 0.03260 0.03814 0.03901 0.04061 0.04120 Eigenvalues --- 0.04385 0.04976 0.05596 0.05774 0.08413 Eigenvalues --- 0.10715 0.10929 0.12350 0.22338 0.22428 Eigenvalues --- 0.24334 0.24717 0.26438 0.26897 0.26936 Eigenvalues --- 0.27205 0.27378 0.27737 0.39253 0.57484 Eigenvalues --- 0.58097 0.65976 Eigenvectors required to have negative eigenvalues: R2 R9 D45 D49 D3 1 -0.53372 -0.52694 0.16647 -0.16577 0.15546 D25 D28 D4 R5 R12 1 -0.15501 -0.14207 0.14119 -0.13389 0.12599 RFO step: Lambda0=2.534097888D-04 Lambda=-1.03952023D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00596796 RMS(Int)= 0.00005530 Iteration 2 RMS(Cart)= 0.00004625 RMS(Int)= 0.00003891 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60551 0.00326 0.00000 0.00034 0.00036 2.60587 R2 4.01195 -0.00209 0.00000 0.00600 0.00598 4.01793 R3 2.05024 0.00021 0.00000 0.00058 0.00058 2.05083 R4 2.04378 0.00014 0.00000 0.00026 0.00026 2.04404 R5 2.66442 -0.00159 0.00000 0.00268 0.00270 2.66712 R6 2.05952 0.00001 0.00000 -0.00008 -0.00008 2.05943 R7 2.61104 0.00263 0.00000 -0.00298 -0.00298 2.60806 R8 2.05855 0.00001 0.00000 0.00051 0.00051 2.05905 R9 3.93108 -0.00158 0.00000 0.05250 0.05250 3.98358 R10 2.04607 0.00002 0.00000 -0.00128 -0.00128 2.04479 R11 2.05276 0.00012 0.00000 -0.00080 -0.00078 2.05198 R12 2.61235 0.00353 0.00000 -0.00183 -0.00185 2.61050 R13 2.04762 0.00019 0.00000 -0.00078 -0.00081 2.04681 R14 2.04894 0.00011 0.00000 -0.00128 -0.00128 2.04766 R15 2.04596 0.00024 0.00000 0.00061 0.00061 2.04657 R16 2.04435 0.00036 0.00000 0.00118 0.00118 2.04553 R17 4.28288 -0.00031 0.00000 0.00567 0.00567 4.28855 R18 4.30162 -0.00017 0.00000 -0.00487 -0.00486 4.29676 A1 1.74092 -0.00016 0.00000 -0.00037 -0.00036 1.74056 A2 2.12686 -0.00014 0.00000 0.00029 0.00029 2.12715 A3 2.11260 0.00004 0.00000 -0.00010 -0.00010 2.11251 A4 1.51860 0.00045 0.00000 -0.00243 -0.00244 1.51617 A5 1.77999 0.00014 0.00000 0.00375 0.00374 1.78373 A6 1.97978 -0.00006 0.00000 -0.00057 -0.00057 1.97921 A7 2.10573 0.00009 0.00000 0.00234 0.00236 2.10809 A8 2.09675 0.00000 0.00000 0.00006 0.00005 2.09679 A9 2.06615 -0.00007 0.00000 -0.00150 -0.00152 2.06463 A10 2.10329 0.00017 0.00000 0.00382 0.00381 2.10711 A11 2.06774 -0.00011 0.00000 -0.00246 -0.00247 2.06527 A12 2.09681 -0.00004 0.00000 0.00003 0.00002 2.09683 A13 1.75493 -0.00016 0.00000 -0.00869 -0.00868 1.74625 A14 2.10685 0.00005 0.00000 0.00400 0.00394 2.11079 A15 2.12088 -0.00011 0.00000 0.00359 0.00336 2.12425 A16 1.78052 0.00004 0.00000 0.00069 0.00071 1.78123 A17 1.54388 0.00032 0.00000 -0.01686 -0.01683 1.52705 A18 1.97559 -0.00002 0.00000 0.00284 0.00277 1.97836 A19 1.92086 -0.00008 0.00000 -0.00237 -0.00238 1.91848 A20 1.57250 0.00031 0.00000 -0.00813 -0.00812 1.56438 A21 1.59160 -0.00002 0.00000 -0.01622 -0.01616 1.57544 A22 2.10614 -0.00011 0.00000 0.00325 0.00320 2.10934 A23 2.10003 0.00004 0.00000 0.00527 0.00513 2.10516 A24 1.99001 -0.00001 0.00000 0.00306 0.00286 1.99287 A25 1.91581 0.00001 0.00000 0.00177 0.00175 1.91756 A26 1.56656 0.00007 0.00000 -0.00153 -0.00153 1.56503 A27 1.55948 0.00034 0.00000 0.00033 0.00035 1.55983 A28 2.10688 -0.00003 0.00000 0.00072 0.00072 2.10760 A29 2.11228 -0.00013 0.00000 -0.00084 -0.00083 2.11144 A30 1.99482 0.00001 0.00000 -0.00017 -0.00017 1.99465 A31 1.43043 -0.00045 0.00000 0.00063 0.00063 1.43107 A32 1.37288 -0.00033 0.00000 0.00994 0.00994 1.38281 A33 1.39391 -0.00038 0.00000 -0.00223 -0.00225 1.39166 A34 1.39756 -0.00032 0.00000 0.01837 0.01842 1.41598 D1 -1.03132 -0.00014 0.00000 -0.00544 -0.00545 -1.03677 D2 1.92483 0.00001 0.00000 0.00007 0.00008 1.92491 D3 0.58393 0.00028 0.00000 -0.00852 -0.00853 0.57540 D4 -2.74310 0.00042 0.00000 -0.00301 -0.00300 -2.74611 D5 -2.95897 -0.00022 0.00000 -0.00978 -0.00978 -2.96875 D6 -0.00282 -0.00008 0.00000 -0.00426 -0.00426 -0.00708 D7 0.89685 -0.00005 0.00000 0.00526 0.00525 0.90211 D8 -1.24586 -0.00005 0.00000 0.00473 0.00473 -1.24113 D9 3.04243 -0.00005 0.00000 0.00488 0.00488 3.04731 D10 -1.22941 0.00002 0.00000 0.00540 0.00539 -1.22402 D11 2.91107 0.00003 0.00000 0.00487 0.00487 2.91593 D12 0.91617 0.00002 0.00000 0.00502 0.00501 0.92118 D13 3.07582 -0.00002 0.00000 0.00636 0.00635 3.08218 D14 0.93311 -0.00001 0.00000 0.00583 0.00583 0.93894 D15 -1.06179 -0.00002 0.00000 0.00597 0.00598 -1.05581 D16 -2.13111 -0.00023 0.00000 0.00068 0.00068 -2.13043 D17 -0.39238 -0.00014 0.00000 -0.00125 -0.00124 -0.39362 D18 1.38386 0.00021 0.00000 0.00177 0.00177 1.38562 D19 0.00851 -0.00003 0.00000 -0.00569 -0.00568 0.00283 D20 2.96310 0.00010 0.00000 0.00266 0.00268 2.96578 D21 -2.95083 -0.00018 0.00000 -0.01126 -0.01125 -2.96208 D22 0.00376 -0.00005 0.00000 -0.00291 -0.00290 0.00086 D23 1.04520 0.00007 0.00000 -0.00083 -0.00082 1.04439 D24 2.98101 0.00002 0.00000 -0.00442 -0.00442 2.97660 D25 -0.60778 -0.00018 0.00000 0.02397 0.02401 -0.58377 D26 -1.90628 -0.00006 0.00000 -0.00907 -0.00907 -1.91534 D27 0.02954 -0.00010 0.00000 -0.01266 -0.01267 0.01687 D28 2.72393 -0.00031 0.00000 0.01574 0.01576 2.73969 D29 -0.92126 0.00002 0.00000 0.00694 0.00690 -0.91436 D30 -3.06689 0.00003 0.00000 0.00750 0.00747 -3.05942 D31 1.22614 0.00003 0.00000 0.00481 0.00477 1.23091 D32 -3.09956 0.00002 0.00000 0.00570 0.00570 -3.09385 D33 1.03800 0.00002 0.00000 0.00626 0.00628 1.04427 D34 -0.95215 0.00003 0.00000 0.00358 0.00357 -0.94858 D35 1.20452 -0.00003 0.00000 0.00646 0.00648 1.21099 D36 -0.94111 -0.00003 0.00000 0.00702 0.00705 -0.93406 D37 -2.93126 -0.00002 0.00000 0.00433 0.00435 -2.92692 D38 2.17171 0.00008 0.00000 -0.02355 -0.02354 2.14817 D39 0.40125 0.00009 0.00000 -0.00321 -0.00317 0.39807 D40 -1.38628 -0.00009 0.00000 0.00315 0.00318 -1.38311 D41 0.01350 -0.00005 0.00000 -0.00683 -0.00682 0.00668 D42 1.79412 0.00003 0.00000 -0.00720 -0.00720 1.78692 D43 -1.76082 -0.00042 0.00000 -0.00806 -0.00805 -1.76887 D44 1.80473 0.00023 0.00000 -0.01712 -0.01714 1.78759 D45 -2.69783 0.00031 0.00000 -0.01749 -0.01752 -2.71536 D46 0.03041 -0.00013 0.00000 -0.01836 -0.01837 0.01204 D47 -1.79883 0.00001 0.00000 0.01266 0.01269 -1.78614 D48 -0.01822 0.00009 0.00000 0.01229 0.01231 -0.00590 D49 2.71003 -0.00035 0.00000 0.01143 0.01146 2.72149 D50 0.40413 0.00008 0.00000 -0.00292 -0.00296 0.40117 D51 -1.57791 0.00001 0.00000 0.00432 0.00431 -1.57360 D52 1.99846 0.00020 0.00000 -0.02426 -0.02429 1.97417 D53 -0.39547 -0.00012 0.00000 -0.00129 -0.00128 -0.39675 D54 1.57367 0.00008 0.00000 0.00084 0.00083 1.57449 D55 -1.95651 -0.00035 0.00000 0.00024 0.00024 -1.95627 D56 0.86529 -0.00032 0.00000 0.00494 0.00494 0.87022 D57 -0.87022 0.00025 0.00000 -0.00442 -0.00431 -0.87453 Item Value Threshold Converged? Maximum Force 0.003527 0.000450 NO RMS Force 0.000625 0.000300 NO Maximum Displacement 0.021054 0.001800 NO RMS Displacement 0.005980 0.001200 NO Predicted change in Energy= 7.493631D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718382 -1.283751 0.494767 2 6 0 -1.394089 -0.379011 -0.296699 3 6 0 -1.051509 0.990091 -0.282695 4 6 0 -0.029913 1.453218 0.521422 5 6 0 1.579885 0.327926 -0.244096 6 6 0 1.253111 -1.014247 -0.254429 7 1 0 -0.322197 -1.010468 1.467457 8 1 0 -2.084311 -0.730990 -1.063108 9 1 0 -1.491172 1.640889 -1.037940 10 1 0 0.337213 2.466624 0.426168 11 1 0 2.222850 0.737227 0.525469 12 1 0 0.964039 -1.506813 -1.174591 13 1 0 1.622936 -1.683599 0.511659 14 1 0 1.557320 0.908456 -1.158759 15 1 0 0.181279 1.008098 1.489077 16 1 0 -0.865074 -2.348637 0.374400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378968 0.000000 3 C 2.426062 1.411381 0.000000 4 C 2.822357 2.426388 1.380126 0.000000 5 C 2.902663 3.057294 2.713703 2.108020 0.000000 6 C 2.126196 2.722678 3.054413 2.887296 1.381418 7 H 1.085252 2.158689 2.756295 2.655213 2.887668 8 H 2.144360 1.089806 2.153565 3.391467 3.901078 9 H 3.391153 2.153801 1.089604 2.145253 3.432994 10 H 3.896704 3.408458 2.147367 1.082057 2.562717 11 H 3.568773 3.873525 3.382085 2.363811 1.083126 12 H 2.380557 2.757425 3.330531 3.553333 2.147406 13 H 2.375275 3.384942 3.864230 3.545649 2.149245 14 H 3.566334 3.333396 2.753205 2.374675 1.083574 15 H 2.655299 2.755875 2.158533 1.085859 2.328652 16 H 1.081660 2.147011 3.407878 3.895280 3.677547 6 7 8 9 10 6 C 0.000000 7 H 2.333774 0.000000 8 H 3.445661 3.096273 0.000000 9 H 3.898041 3.830563 2.445047 0.000000 10 H 3.663133 3.689075 4.278604 2.483635 0.000000 11 H 2.148557 3.227855 4.819842 4.129748 2.560528 12 H 1.082996 2.980130 3.147501 3.994341 4.329381 13 H 1.082448 2.269405 4.138965 4.811564 4.345658 14 H 2.146425 3.756576 3.994797 3.137572 2.535457 15 H 2.877241 2.080520 3.830270 3.095696 1.811461 16 H 2.581227 1.811128 2.483898 4.278203 4.963357 11 12 13 14 15 11 H 0.000000 12 H 3.083913 0.000000 13 H 2.494091 1.819021 0.000000 14 H 1.819031 2.487118 3.084373 0.000000 15 H 2.273747 3.746013 3.206080 2.985708 0.000000 16 H 4.368141 2.540412 2.579013 4.339035 3.688499 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 -0.450737 -1.396191 0.507787 2 6 0 -1.293205 -0.647153 -0.286406 3 6 0 -1.224647 0.762560 -0.283815 4 6 0 -0.310141 1.422659 0.511606 5 6 0 1.485533 0.627464 -0.254533 6 6 0 1.427230 -0.752723 -0.253725 7 1 0 -0.111851 -1.043100 1.476423 8 1 0 -1.904295 -1.133223 -1.046657 9 1 0 -1.785872 1.308948 -1.041261 10 1 0 -0.148439 2.487470 0.407305 11 1 0 2.039091 1.160545 0.508723 12 1 0 1.236433 -1.299528 -1.168865 13 1 0 1.923629 -1.330863 0.515064 14 1 0 1.346483 1.185150 -1.173110 15 1 0 -0.012352 1.035034 1.481223 16 1 0 -0.387023 -2.470136 0.395667 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3971236 3.8628614 2.4534911 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 144.0286894702 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\TS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999623 0.001081 0.000958 -0.027420 Ang= 3.15 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) = 0.112861924686 A.U. after 14 cycles NFock= 13 Conv=0.34D-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 -0.000584286 0.000304054 -0.000055147 2 6 0.000051944 -0.000694510 0.000264161 3 6 0.000550081 0.000670248 0.000434787 4 6 -0.001218946 0.000166821 0.000039686 5 6 0.000657829 -0.001016879 -0.000344885 6 6 0.000540522 0.000591009 -0.000193243 7 1 -0.000035331 0.000018528 0.000026808 8 1 0.000040862 -0.000010092 -0.000031846 9 1 0.000035827 -0.000002900 -0.000024498 10 1 0.000018090 -0.000032413 -0.000046778 11 1 -0.000047968 0.000003075 -0.000028009 12 1 -0.000008646 0.000004054 0.000003878 13 1 0.000014347 -0.000032176 -0.000021789 14 1 -0.000016230 -0.000003467 0.000034524 15 1 -0.000019906 0.000040293 -0.000041120 16 1 0.000021811 -0.000005644 -0.000016530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001218946 RMS 0.000345620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000688064 RMS 0.000134268 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07738 0.00233 0.00668 0.00737 0.00952 Eigenvalues --- 0.01144 0.01289 0.01702 0.01841 0.02021 Eigenvalues --- 0.02188 0.02457 0.02497 0.02607 0.02864 Eigenvalues --- 0.03253 0.03825 0.03899 0.04069 0.04142 Eigenvalues --- 0.04387 0.04973 0.05599 0.05783 0.08424 Eigenvalues --- 0.10716 0.10929 0.12350 0.22339 0.22428 Eigenvalues --- 0.24337 0.24717 0.26439 0.26897 0.26937 Eigenvalues --- 0.27206 0.27378 0.27736 0.39268 0.57470 Eigenvalues --- 0.58098 0.65960 Eigenvectors required to have negative eigenvalues: R9 R2 D45 D25 D49 1 0.56094 0.50385 -0.16588 0.15915 0.15830 D28 D3 R5 D52 R12 1 0.14353 -0.14327 0.13950 -0.13342 -0.13126 RFO step: Lambda0=1.287706288D-05 Lambda=-1.08542749D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00229270 RMS(Int)= 0.00000677 Iteration 2 RMS(Cart)= 0.00000478 RMS(Int)= 0.00000466 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60587 -0.00044 0.00000 0.00107 0.00107 2.60694 R2 4.01793 0.00037 0.00000 -0.01507 -0.01508 4.00285 R3 2.05083 0.00000 0.00000 0.00034 0.00035 2.05118 R4 2.04404 0.00000 0.00000 0.00030 0.00030 2.04434 R5 2.66712 0.00040 0.00000 -0.00049 -0.00049 2.66664 R6 2.05943 0.00000 0.00000 -0.00018 -0.00018 2.05925 R7 2.60806 -0.00069 0.00000 -0.00015 -0.00015 2.60791 R8 2.05905 0.00000 0.00000 0.00002 0.00002 2.05907 R9 3.98358 0.00067 0.00000 0.00431 0.00431 3.98789 R10 2.04479 -0.00002 0.00000 -0.00008 -0.00008 2.04471 R11 2.05198 -0.00006 0.00000 -0.00033 -0.00034 2.05164 R12 2.61050 -0.00058 0.00000 0.00064 0.00063 2.61114 R13 2.04681 -0.00006 0.00000 -0.00037 -0.00037 2.04644 R14 2.04766 -0.00003 0.00000 -0.00020 -0.00020 2.04746 R15 2.04657 0.00000 0.00000 0.00035 0.00035 2.04691 R16 2.04553 -0.00001 0.00000 0.00031 0.00031 2.04584 R17 4.28855 0.00013 0.00000 0.00796 0.00796 4.29651 R18 4.29676 0.00021 0.00000 0.00603 0.00603 4.30279 A1 1.74056 0.00007 0.00000 0.00264 0.00264 1.74320 A2 2.12715 0.00001 0.00000 -0.00144 -0.00147 2.12568 A3 2.11251 -0.00001 0.00000 -0.00095 -0.00095 2.11155 A4 1.51617 -0.00004 0.00000 0.00713 0.00713 1.52330 A5 1.78373 -0.00004 0.00000 -0.00291 -0.00291 1.78082 A6 1.97921 0.00000 0.00000 -0.00019 -0.00018 1.97903 A7 2.10809 -0.00003 0.00000 -0.00111 -0.00111 2.10697 A8 2.09679 0.00000 0.00000 0.00005 0.00005 2.09684 A9 2.06463 0.00002 0.00000 0.00070 0.00070 2.06533 A10 2.10711 -0.00003 0.00000 -0.00071 -0.00071 2.10640 A11 2.06527 0.00002 0.00000 0.00039 0.00039 2.06565 A12 2.09683 0.00000 0.00000 0.00011 0.00011 2.09694 A13 1.74625 0.00005 0.00000 -0.00107 -0.00107 1.74518 A14 2.11079 -0.00003 0.00000 -0.00006 -0.00006 2.11073 A15 2.12425 0.00006 0.00000 0.00020 0.00020 2.12445 A16 1.78123 -0.00002 0.00000 -0.00023 -0.00023 1.78100 A17 1.52705 -0.00011 0.00000 0.00120 0.00120 1.52825 A18 1.97836 0.00000 0.00000 -0.00004 -0.00004 1.97832 A19 1.91848 -0.00002 0.00000 -0.00034 -0.00034 1.91814 A20 1.56438 -0.00008 0.00000 0.00035 0.00035 1.56473 A21 1.57544 0.00002 0.00000 -0.00007 -0.00007 1.57536 A22 2.10934 0.00004 0.00000 0.00042 0.00042 2.10976 A23 2.10516 -0.00001 0.00000 -0.00019 -0.00019 2.10497 A24 1.99287 0.00000 0.00000 -0.00021 -0.00021 1.99266 A25 1.91756 0.00000 0.00000 0.00008 0.00008 1.91764 A26 1.56503 0.00004 0.00000 0.00452 0.00453 1.56956 A27 1.55983 -0.00006 0.00000 0.00317 0.00317 1.56300 A28 2.10760 -0.00002 0.00000 -0.00124 -0.00125 2.10635 A29 2.11144 0.00003 0.00000 -0.00084 -0.00085 2.11059 A30 1.99465 0.00000 0.00000 -0.00094 -0.00096 1.99369 A31 1.43107 0.00005 0.00000 -0.00757 -0.00756 1.42350 A32 1.38281 0.00010 0.00000 0.00033 0.00033 1.38314 A33 1.39166 0.00007 0.00000 -0.00362 -0.00362 1.38804 A34 1.41598 0.00012 0.00000 -0.00049 -0.00049 1.41549 D1 -1.03677 -0.00002 0.00000 -0.00239 -0.00239 -1.03916 D2 1.92491 -0.00003 0.00000 -0.00470 -0.00470 1.92021 D3 0.57540 -0.00002 0.00000 0.00750 0.00749 0.58290 D4 -2.74611 -0.00004 0.00000 0.00519 0.00519 -2.74092 D5 -2.96875 -0.00001 0.00000 -0.00026 -0.00026 -2.96902 D6 -0.00708 -0.00002 0.00000 -0.00257 -0.00257 -0.00965 D7 0.90211 -0.00001 0.00000 0.00230 0.00231 0.90442 D8 -1.24113 -0.00001 0.00000 0.00171 0.00171 -1.23941 D9 3.04731 -0.00001 0.00000 0.00275 0.00275 3.05006 D10 -1.22402 -0.00002 0.00000 0.00246 0.00245 -1.22156 D11 2.91593 -0.00002 0.00000 0.00186 0.00186 2.91779 D12 0.92118 -0.00001 0.00000 0.00290 0.00290 0.92408 D13 3.08218 -0.00001 0.00000 0.00124 0.00124 3.08341 D14 0.93894 -0.00001 0.00000 0.00064 0.00064 0.93958 D15 -1.05581 0.00000 0.00000 0.00168 0.00168 -1.05413 D16 -2.13043 -0.00003 0.00000 -0.00813 -0.00813 -2.13856 D17 -0.39362 0.00002 0.00000 -0.00067 -0.00067 -0.39430 D18 1.38562 -0.00004 0.00000 -0.00078 -0.00078 1.38485 D19 0.00283 0.00000 0.00000 -0.00082 -0.00083 0.00201 D20 2.96578 -0.00004 0.00000 -0.00216 -0.00216 2.96362 D21 -2.96208 0.00002 0.00000 0.00150 0.00150 -2.96059 D22 0.00086 -0.00002 0.00000 0.00016 0.00016 0.00102 D23 1.04439 -0.00005 0.00000 -0.00229 -0.00229 1.04210 D24 2.97660 -0.00005 0.00000 -0.00335 -0.00335 2.97324 D25 -0.58377 0.00003 0.00000 -0.00309 -0.00309 -0.58685 D26 -1.91534 -0.00002 0.00000 -0.00095 -0.00095 -1.91629 D27 0.01687 -0.00002 0.00000 -0.00202 -0.00202 0.01485 D28 2.73969 0.00006 0.00000 -0.00175 -0.00175 2.73794 D29 -0.91436 -0.00002 0.00000 0.00098 0.00099 -0.91338 D30 -3.05942 -0.00002 0.00000 0.00046 0.00046 -3.05896 D31 1.23091 -0.00002 0.00000 0.00066 0.00066 1.23157 D32 -3.09385 0.00000 0.00000 0.00155 0.00155 -3.09230 D33 1.04427 0.00000 0.00000 0.00102 0.00102 1.04530 D34 -0.94858 0.00000 0.00000 0.00123 0.00123 -0.94735 D35 1.21099 0.00003 0.00000 0.00134 0.00135 1.21234 D36 -0.93406 0.00002 0.00000 0.00082 0.00082 -0.93325 D37 -2.92692 0.00003 0.00000 0.00103 0.00103 -2.92589 D38 2.14817 -0.00005 0.00000 -0.00139 -0.00139 2.14678 D39 0.39807 -0.00005 0.00000 -0.00089 -0.00089 0.39719 D40 -1.38311 0.00001 0.00000 -0.00116 -0.00116 -1.38426 D41 0.00668 -0.00002 0.00000 -0.00159 -0.00159 0.00509 D42 1.78692 0.00002 0.00000 0.00357 0.00357 1.79049 D43 -1.76887 0.00005 0.00000 -0.00524 -0.00524 -1.77411 D44 1.78759 -0.00011 0.00000 -0.00117 -0.00117 1.78642 D45 -2.71536 -0.00007 0.00000 0.00400 0.00399 -2.71136 D46 0.01204 -0.00004 0.00000 -0.00482 -0.00482 0.00722 D47 -1.78614 -0.00003 0.00000 -0.00117 -0.00117 -1.78731 D48 -0.00590 0.00000 0.00000 0.00400 0.00400 -0.00191 D49 2.72149 0.00003 0.00000 -0.00482 -0.00482 2.71667 D50 0.40117 -0.00005 0.00000 -0.00093 -0.00092 0.40024 D51 -1.57360 0.00001 0.00000 -0.00085 -0.00085 -1.57446 D52 1.97417 -0.00006 0.00000 -0.00085 -0.00085 1.97332 D53 -0.39675 0.00002 0.00000 -0.00065 -0.00064 -0.39739 D54 1.57449 -0.00001 0.00000 0.00129 0.00130 1.57579 D55 -1.95627 0.00001 0.00000 -0.00706 -0.00705 -1.96333 D56 0.87022 0.00003 0.00000 -0.00149 -0.00150 0.86872 D57 -0.87453 -0.00007 0.00000 0.00103 0.00103 -0.87350 Item Value Threshold Converged? Maximum Force 0.000688 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.011274 0.001800 NO RMS Displacement 0.002292 0.001200 NO Predicted change in Energy= 1.012417D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713911 -1.281755 0.494223 2 6 0 -1.393006 -0.378254 -0.296745 3 6 0 -1.052587 0.991114 -0.282114 4 6 0 -0.031406 1.454455 0.522267 5 6 0 1.578857 0.325900 -0.243756 6 6 0 1.249722 -1.016039 -0.254371 7 1 0 -0.323635 -1.007901 1.469343 8 1 0 -2.081659 -0.731832 -1.063691 9 1 0 -1.492247 1.641726 -1.037536 10 1 0 0.336710 2.467343 0.425810 11 1 0 2.222416 0.734269 0.525530 12 1 0 0.963422 -1.507691 -1.176102 13 1 0 1.622564 -1.686459 0.509551 14 1 0 1.557158 0.906450 -1.158301 15 1 0 0.178698 1.010644 1.490561 16 1 0 -0.859108 -2.346958 0.373433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379535 0.000000 3 C 2.425560 1.411123 0.000000 4 C 2.820186 2.425605 1.380045 0.000000 5 C 2.895851 3.054605 2.714494 2.110302 0.000000 6 C 2.118219 2.718929 3.054515 2.889255 1.381753 7 H 1.085436 2.158489 2.755910 2.654345 2.886730 8 H 2.144819 1.089709 2.153694 3.390966 3.897495 9 H 3.390994 2.153820 1.089614 2.145253 3.434118 10 H 3.894126 3.407554 2.147220 1.082014 2.564571 11 H 3.561930 3.871062 3.382884 2.366092 1.082929 12 H 2.377914 2.757109 3.332797 3.556466 2.147111 13 H 2.371315 3.384550 3.866855 3.549806 2.149180 14 H 3.560454 3.331098 2.754205 2.376585 1.083467 15 H 2.654154 2.755677 2.158431 1.085682 2.331775 16 H 1.081818 2.147087 3.407331 3.893326 3.669982 6 7 8 9 10 6 C 0.000000 7 H 2.333818 0.000000 8 H 3.440039 3.095662 0.000000 9 H 3.898135 3.830225 2.445786 0.000000 10 H 3.664721 3.688134 4.278065 2.483567 0.000000 11 H 2.148943 3.226192 4.816652 4.131026 2.563080 12 H 1.083180 2.984072 3.144377 3.996041 4.331257 13 H 1.082613 2.273616 4.136142 4.813766 4.349081 14 H 2.146525 3.755880 3.991730 3.139123 2.536788 15 H 2.880854 2.080220 3.830097 3.095415 1.811252 16 H 2.571507 1.811305 2.483664 4.278002 4.960868 11 12 13 14 15 11 H 0.000000 12 H 3.083343 0.000000 13 H 2.493993 1.818751 0.000000 14 H 1.818654 2.486145 3.083697 0.000000 15 H 2.276939 3.750853 3.212708 2.987889 0.000000 16 H 4.360377 2.535161 2.571669 4.332345 3.687616 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 -0.407017 -1.404981 0.508573 2 6 0 -1.273345 -0.682844 -0.285852 3 6 0 -1.246801 0.728028 -0.284127 4 6 0 -0.351746 1.414662 0.510817 5 6 0 1.466842 0.666613 -0.255038 6 6 0 1.445196 -0.714969 -0.253031 7 1 0 -0.084105 -1.042166 1.479275 8 1 0 -1.868587 -1.188006 -1.046092 9 1 0 -1.823203 1.257356 -1.042302 10 1 0 -0.219114 2.483208 0.404173 11 1 0 2.005918 1.215151 0.507352 12 1 0 1.272402 -1.266425 -1.169174 13 1 0 1.960912 -1.278427 0.514175 14 1 0 1.312922 1.219385 -1.174088 15 1 0 -0.044461 1.037674 1.481467 16 1 0 -0.311466 -2.476796 0.397162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3997781 3.8668355 2.4560932 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 144.0523673719 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\TS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.000530 -0.000082 -0.014070 Ang= 1.61 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) = 0.112861329173 A.U. after 13 cycles NFock= 12 Conv=0.87D-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 0.000269963 -0.000064880 -0.000033808 2 6 -0.000040233 0.000178398 -0.000095672 3 6 -0.000022005 -0.000133120 -0.000039065 4 6 -0.000002385 0.000031636 0.000029492 5 6 0.000085893 0.000126838 -0.000005186 6 6 -0.000281499 -0.000104199 0.000080934 7 1 -0.000020453 -0.000001175 0.000029290 8 1 -0.000015822 0.000005465 0.000013468 9 1 -0.000010859 0.000004730 0.000011396 10 1 0.000001268 -0.000004633 -0.000013727 11 1 -0.000005686 -0.000007996 0.000017063 12 1 0.000016934 -0.000003909 -0.000030740 13 1 0.000068126 -0.000029298 -0.000003041 14 1 -0.000002674 0.000010618 0.000002483 15 1 0.000007831 0.000007513 0.000001266 16 1 -0.000048400 -0.000015989 0.000035848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281499 RMS 0.000075839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142366 RMS 0.000026744 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07938 0.00199 0.00583 0.00691 0.00905 Eigenvalues --- 0.01137 0.01272 0.01703 0.01841 0.02020 Eigenvalues --- 0.02209 0.02448 0.02502 0.02607 0.02855 Eigenvalues --- 0.03253 0.03825 0.03897 0.04068 0.04149 Eigenvalues --- 0.04385 0.04972 0.05597 0.05779 0.08424 Eigenvalues --- 0.10715 0.10928 0.12350 0.22338 0.22427 Eigenvalues --- 0.24336 0.24712 0.26438 0.26897 0.26936 Eigenvalues --- 0.27206 0.27377 0.27736 0.39189 0.57465 Eigenvalues --- 0.58096 0.65895 Eigenvectors required to have negative eigenvalues: R9 R2 D45 D49 D25 1 0.53959 0.52467 -0.16505 0.16132 0.15495 D3 R5 D28 D4 R12 1 -0.14918 0.14177 0.14049 -0.13374 -0.13348 RFO step: Lambda0=2.471299387D-07 Lambda=-2.51112383D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00203863 RMS(Int)= 0.00000417 Iteration 2 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60694 0.00014 0.00000 0.00045 0.00045 2.60739 R2 4.00285 -0.00011 0.00000 -0.00683 -0.00683 3.99602 R3 2.05118 0.00002 0.00000 0.00022 0.00022 2.05140 R4 2.04434 0.00002 0.00000 0.00022 0.00022 2.04456 R5 2.66664 -0.00009 0.00000 -0.00004 -0.00004 2.66660 R6 2.05925 0.00000 0.00000 -0.00008 -0.00008 2.05918 R7 2.60791 0.00004 0.00000 -0.00057 -0.00057 2.60734 R8 2.05907 0.00000 0.00000 0.00011 0.00011 2.05918 R9 3.98789 -0.00001 0.00000 0.00846 0.00846 3.99635 R10 2.04471 0.00000 0.00000 -0.00018 -0.00018 2.04453 R11 2.05164 0.00000 0.00000 -0.00023 -0.00023 2.05142 R12 2.61114 0.00014 0.00000 -0.00002 -0.00002 2.61112 R13 2.04644 0.00000 0.00000 -0.00026 -0.00026 2.04617 R14 2.04746 0.00000 0.00000 -0.00026 -0.00026 2.04720 R15 2.04691 0.00002 0.00000 0.00030 0.00030 2.04721 R16 2.04584 0.00004 0.00000 0.00037 0.00037 2.04622 R17 4.29651 -0.00001 0.00000 0.00280 0.00280 4.29931 R18 4.30279 0.00000 0.00000 -0.00141 -0.00141 4.30138 A1 1.74320 -0.00001 0.00000 0.00101 0.00101 1.74421 A2 2.12568 -0.00001 0.00000 -0.00042 -0.00042 2.12526 A3 2.11155 0.00000 0.00000 -0.00053 -0.00054 2.11102 A4 1.52330 0.00002 0.00000 0.00204 0.00204 1.52534 A5 1.78082 0.00003 0.00000 0.00071 0.00071 1.78153 A6 1.97903 -0.00001 0.00000 -0.00050 -0.00050 1.97853 A7 2.10697 0.00000 0.00000 -0.00012 -0.00012 2.10685 A8 2.09684 0.00000 0.00000 0.00000 -0.00001 2.09684 A9 2.06533 0.00000 0.00000 0.00013 0.00013 2.06546 A10 2.10640 0.00002 0.00000 0.00042 0.00042 2.10682 A11 2.06565 -0.00001 0.00000 -0.00019 -0.00019 2.06546 A12 2.09694 -0.00001 0.00000 -0.00007 -0.00007 2.09686 A13 1.74518 -0.00001 0.00000 -0.00129 -0.00129 1.74389 A14 2.11073 0.00000 0.00000 0.00042 0.00042 2.11115 A15 2.12445 0.00000 0.00000 0.00071 0.00070 2.12515 A16 1.78100 0.00000 0.00000 0.00019 0.00020 1.78120 A17 1.52825 0.00000 0.00000 -0.00253 -0.00253 1.52572 A18 1.97832 0.00000 0.00000 0.00031 0.00031 1.97863 A19 1.91814 -0.00001 0.00000 -0.00041 -0.00041 1.91773 A20 1.56473 0.00001 0.00000 -0.00070 -0.00070 1.56403 A21 1.57536 -0.00001 0.00000 -0.00297 -0.00297 1.57239 A22 2.10976 0.00000 0.00000 0.00048 0.00048 2.11024 A23 2.10497 0.00000 0.00000 0.00072 0.00071 2.10568 A24 1.99266 0.00000 0.00000 0.00046 0.00046 1.99312 A25 1.91764 0.00000 0.00000 0.00043 0.00043 1.91807 A26 1.56956 0.00001 0.00000 0.00243 0.00244 1.57200 A27 1.56300 0.00002 0.00000 0.00124 0.00124 1.56423 A28 2.10635 -0.00001 0.00000 -0.00063 -0.00063 2.10572 A29 2.11059 -0.00001 0.00000 -0.00053 -0.00054 2.11006 A30 1.99369 0.00000 0.00000 -0.00048 -0.00048 1.99321 A31 1.42350 -0.00002 0.00000 -0.00320 -0.00319 1.42031 A32 1.38314 -0.00001 0.00000 0.00205 0.00205 1.38519 A33 1.38804 -0.00003 0.00000 -0.00243 -0.00243 1.38561 A34 1.41549 0.00000 0.00000 0.00382 0.00382 1.41931 D1 -1.03916 -0.00001 0.00000 -0.00131 -0.00130 -1.04047 D2 1.92021 0.00000 0.00000 -0.00127 -0.00127 1.91894 D3 0.58290 0.00001 0.00000 0.00168 0.00168 0.58457 D4 -2.74092 0.00002 0.00000 0.00171 0.00171 -2.73920 D5 -2.96902 -0.00004 0.00000 -0.00268 -0.00268 -2.97170 D6 -0.00965 -0.00002 0.00000 -0.00265 -0.00264 -0.01229 D7 0.90442 -0.00001 0.00000 0.00350 0.00350 0.90792 D8 -1.23941 0.00000 0.00000 0.00304 0.00304 -1.23637 D9 3.05006 0.00000 0.00000 0.00354 0.00354 3.05360 D10 -1.22156 0.00000 0.00000 0.00352 0.00352 -1.21804 D11 2.91779 0.00000 0.00000 0.00306 0.00306 2.92085 D12 0.92408 0.00000 0.00000 0.00356 0.00356 0.92764 D13 3.08341 0.00000 0.00000 0.00357 0.00357 3.08698 D14 0.93958 0.00000 0.00000 0.00310 0.00310 0.94269 D15 -1.05413 0.00000 0.00000 0.00361 0.00361 -1.05052 D16 -2.13856 -0.00001 0.00000 -0.00356 -0.00355 -2.14212 D17 -0.39430 -0.00001 0.00000 -0.00112 -0.00112 -0.39542 D18 1.38485 0.00002 0.00000 0.00051 0.00051 1.38536 D19 0.00201 -0.00001 0.00000 -0.00204 -0.00204 -0.00003 D20 2.96362 0.00001 0.00000 -0.00111 -0.00111 2.96251 D21 -2.96059 -0.00002 0.00000 -0.00206 -0.00206 -2.96265 D22 0.00102 -0.00001 0.00000 -0.00113 -0.00113 -0.00011 D23 1.04210 0.00000 0.00000 -0.00126 -0.00126 1.04084 D24 2.97324 0.00000 0.00000 -0.00175 -0.00176 2.97149 D25 -0.58685 0.00001 0.00000 0.00243 0.00243 -0.58442 D26 -1.91629 -0.00001 0.00000 -0.00219 -0.00219 -1.91849 D27 0.01485 -0.00002 0.00000 -0.00269 -0.00269 0.01216 D28 2.73794 -0.00001 0.00000 0.00150 0.00150 2.73944 D29 -0.91338 0.00001 0.00000 0.00370 0.00370 -0.90968 D30 -3.05896 0.00000 0.00000 0.00357 0.00357 -3.05540 D31 1.23157 0.00000 0.00000 0.00309 0.00309 1.23467 D32 -3.09230 0.00001 0.00000 0.00367 0.00367 -3.08863 D33 1.04530 0.00001 0.00000 0.00354 0.00354 1.04883 D34 -0.94735 0.00000 0.00000 0.00306 0.00306 -0.94429 D35 1.21234 0.00001 0.00000 0.00388 0.00388 1.21622 D36 -0.93325 0.00001 0.00000 0.00375 0.00375 -0.92949 D37 -2.92589 0.00000 0.00000 0.00328 0.00328 -2.92262 D38 2.14678 -0.00001 0.00000 -0.00438 -0.00438 2.14239 D39 0.39719 0.00000 0.00000 -0.00133 -0.00133 0.39585 D40 -1.38426 0.00000 0.00000 -0.00047 -0.00047 -1.38473 D41 0.00509 -0.00001 0.00000 -0.00409 -0.00409 0.00100 D42 1.79049 0.00000 0.00000 -0.00102 -0.00103 1.78947 D43 -1.77411 -0.00004 0.00000 -0.00569 -0.00569 -1.77980 D44 1.78642 -0.00001 0.00000 -0.00502 -0.00502 1.78140 D45 -2.71136 0.00000 0.00000 -0.00195 -0.00196 -2.71332 D46 0.00722 -0.00003 0.00000 -0.00662 -0.00662 0.00060 D47 -1.78731 0.00001 0.00000 -0.00041 -0.00041 -1.78772 D48 -0.00191 0.00002 0.00000 0.00266 0.00266 0.00075 D49 2.71667 -0.00002 0.00000 -0.00201 -0.00200 2.71467 D50 0.40024 0.00000 0.00000 -0.00129 -0.00130 0.39895 D51 -1.57446 0.00001 0.00000 -0.00048 -0.00047 -1.57493 D52 1.97332 0.00000 0.00000 -0.00487 -0.00487 1.96845 D53 -0.39739 -0.00001 0.00000 -0.00113 -0.00113 -0.39852 D54 1.57579 0.00001 0.00000 0.00006 0.00005 1.57584 D55 -1.96333 -0.00003 0.00000 -0.00436 -0.00436 -1.96769 D56 0.86872 -0.00002 0.00000 0.00161 0.00160 0.87032 D57 -0.87350 0.00001 0.00000 0.00171 0.00171 -0.87179 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.006593 0.001800 NO RMS Displacement 0.002039 0.001200 NO Predicted change in Energy=-1.131979D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711361 -1.280950 0.494194 2 6 0 -1.392238 -0.378225 -0.296545 3 6 0 -1.053112 0.991450 -0.282505 4 6 0 -0.033547 1.456737 0.522286 5 6 0 1.580120 0.323957 -0.242675 6 6 0 1.248242 -1.017278 -0.255463 7 1 0 -0.321931 -1.006389 1.469585 8 1 0 -2.081225 -0.732730 -1.062705 9 1 0 -1.493374 1.641158 -1.038435 10 1 0 0.334771 2.469315 0.424461 11 1 0 2.221823 0.730799 0.528770 12 1 0 0.962309 -1.506658 -1.178701 13 1 0 1.622424 -1.689948 0.506102 14 1 0 1.558798 0.906836 -1.155584 15 1 0 0.178092 1.013229 1.490250 16 1 0 -0.857804 -2.346290 0.375066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379773 0.000000 3 C 2.425666 1.411104 0.000000 4 C 2.820487 2.425615 1.379743 0.000000 5 C 2.893024 3.054648 2.716808 2.114776 0.000000 6 C 2.114604 2.717022 3.054824 2.892857 1.381744 7 H 1.085553 2.158555 2.756048 2.654718 2.884346 8 H 2.144995 1.089669 2.153724 3.391009 3.898010 9 H 3.391049 2.153727 1.089671 2.144984 3.437240 10 H 3.894065 3.407476 2.147115 1.081916 2.568760 11 H 3.556951 3.869434 3.383978 2.369330 1.082789 12 H 2.377119 2.755985 3.332512 3.559044 2.146855 13 H 2.369383 3.384235 3.869146 3.555858 2.149016 14 H 3.558342 3.331358 2.755267 2.377646 1.083330 15 H 2.654526 2.755851 2.158470 1.085562 2.333197 16 H 1.081936 2.147082 3.407500 3.894109 3.668146 6 7 8 9 10 6 C 0.000000 7 H 2.332670 0.000000 8 H 3.437725 3.095560 0.000000 9 H 3.898305 3.830398 2.445711 0.000000 10 H 3.667841 3.688368 4.278059 2.483550 0.000000 11 H 2.149106 3.220814 4.815696 4.133712 2.567934 12 H 1.083337 2.985458 3.142534 3.994847 4.332701 13 H 1.082810 2.275098 4.134542 4.815606 4.354789 14 H 2.146829 3.753542 3.993315 3.141450 2.536952 15 H 2.883694 2.080698 3.830204 3.095536 1.811255 16 H 2.568904 1.811205 2.483449 4.278046 4.961323 11 12 13 14 15 11 H 0.000000 12 H 3.083513 0.000000 13 H 2.493955 1.818765 0.000000 14 H 1.818691 2.486220 3.083591 0.000000 15 H 2.276192 3.753415 3.218976 2.986319 0.000000 16 H 4.356169 2.536136 2.568947 4.331938 3.688235 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 -0.379578 -1.410352 0.509461 2 6 0 -1.260219 -0.705530 -0.285190 3 6 0 -1.260253 0.705574 -0.284972 4 6 0 -0.379674 1.410135 0.509927 5 6 0 1.456342 0.690973 -0.254355 6 6 0 1.456580 -0.690771 -0.253609 7 1 0 -0.064214 -1.040699 1.480197 8 1 0 -1.846414 -1.222729 -1.044307 9 1 0 -1.846393 1.222982 -1.043992 10 1 0 -0.265915 2.480549 0.401220 11 1 0 1.984078 1.247661 0.509861 12 1 0 1.293499 -1.243549 -1.170921 13 1 0 1.984117 -1.246294 0.511621 14 1 0 1.292380 1.242671 -1.172152 15 1 0 -0.064292 1.039999 1.480483 16 1 0 -0.266034 -2.480775 0.400421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992164 3.8661758 2.4556485 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 144.0467893757 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\TS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.000363 0.000024 -0.008939 Ang= 1.03 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) = 0.112860213174 A.U. after 13 cycles NFock= 12 Conv=0.94D-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 0.000007847 -0.000014676 0.000012830 2 6 -0.000000930 0.000025018 -0.000009580 3 6 -0.000028674 -0.000029697 -0.000027927 4 6 0.000050354 0.000003260 0.000011568 5 6 -0.000013786 0.000047388 0.000010901 6 6 -0.000009076 -0.000047652 -0.000001005 7 1 0.000001919 0.000008018 -0.000000267 8 1 0.000001183 0.000000145 -0.000001770 9 1 -0.000002712 -0.000000139 0.000000610 10 1 -0.000001712 0.000004536 0.000002433 11 1 -0.000011849 -0.000001461 0.000013208 12 1 -0.000010753 0.000001669 0.000002847 13 1 -0.000002384 -0.000000153 -0.000002529 14 1 -0.000003273 0.000004277 -0.000001735 15 1 0.000012730 -0.000002236 -0.000006159 16 1 0.000011115 0.000001704 -0.000003424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050354 RMS 0.000015925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040469 RMS 0.000007029 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07579 0.00162 0.00597 0.00689 0.00919 Eigenvalues --- 0.01138 0.01275 0.01704 0.01841 0.02020 Eigenvalues --- 0.02208 0.02464 0.02492 0.02606 0.02856 Eigenvalues --- 0.03251 0.03822 0.03898 0.04066 0.04148 Eigenvalues --- 0.04385 0.04966 0.05593 0.05758 0.08420 Eigenvalues --- 0.10717 0.10928 0.12349 0.22338 0.22427 Eigenvalues --- 0.24336 0.24710 0.26438 0.26897 0.26936 Eigenvalues --- 0.27206 0.27377 0.27736 0.39249 0.57469 Eigenvalues --- 0.58097 0.65924 Eigenvectors required to have negative eigenvalues: R9 R2 D45 D49 D25 1 0.53872 0.52871 -0.16263 0.16161 0.15476 D3 R5 D28 D4 R12 1 -0.15024 0.13897 0.13840 -0.13216 -0.13114 RFO step: Lambda0=1.667921738D-08 Lambda=-7.41618814D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034689 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60739 0.00002 0.00000 -0.00001 -0.00001 2.60738 R2 3.99602 -0.00002 0.00000 0.00013 0.00013 3.99615 R3 2.05140 0.00000 0.00000 0.00002 0.00002 2.05142 R4 2.04456 0.00000 0.00000 -0.00002 -0.00002 2.04454 R5 2.66660 -0.00001 0.00000 0.00001 0.00001 2.66661 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.60734 0.00004 0.00000 0.00003 0.00003 2.60736 R8 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R9 3.99635 -0.00002 0.00000 0.00007 0.00007 3.99642 R10 2.04453 0.00000 0.00000 0.00001 0.00001 2.04453 R11 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R12 2.61112 0.00004 0.00000 0.00002 0.00002 2.61114 R13 2.04617 0.00000 0.00000 0.00001 0.00001 2.04619 R14 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R15 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R16 2.04622 0.00000 0.00000 -0.00002 -0.00002 2.04620 R17 4.29931 0.00000 0.00000 0.00048 0.00048 4.29979 R18 4.30138 -0.00002 0.00000 -0.00137 -0.00137 4.30001 A1 1.74421 0.00000 0.00000 -0.00016 -0.00016 1.74405 A2 2.12526 0.00000 0.00000 -0.00006 -0.00006 2.12519 A3 2.11102 0.00000 0.00000 0.00010 0.00010 2.11112 A4 1.52534 0.00000 0.00000 0.00010 0.00010 1.52543 A5 1.78153 -0.00001 0.00000 -0.00025 -0.00025 1.78128 A6 1.97853 0.00000 0.00000 0.00009 0.00009 1.97862 A7 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A8 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A9 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A10 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A11 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A12 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A13 1.74389 -0.00001 0.00000 0.00007 0.00007 1.74396 A14 2.11115 0.00000 0.00000 -0.00001 -0.00001 2.11114 A15 2.12515 0.00000 0.00000 0.00007 0.00007 2.12521 A16 1.78120 0.00000 0.00000 0.00017 0.00017 1.78137 A17 1.52572 0.00000 0.00000 -0.00037 -0.00037 1.52535 A18 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A19 1.91773 0.00000 0.00000 0.00015 0.00015 1.91789 A20 1.56403 0.00000 0.00000 -0.00007 -0.00007 1.56396 A21 1.57239 0.00000 0.00000 -0.00029 -0.00029 1.57211 A22 2.11024 0.00000 0.00000 -0.00009 -0.00009 2.11015 A23 2.10568 0.00000 0.00000 0.00006 0.00006 2.10574 A24 1.99312 0.00000 0.00000 0.00011 0.00011 1.99324 A25 1.91807 0.00000 0.00000 -0.00017 -0.00017 1.91790 A26 1.57200 0.00000 0.00000 0.00010 0.00010 1.57210 A27 1.56423 0.00000 0.00000 -0.00022 -0.00022 1.56401 A28 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A29 2.11006 0.00000 0.00000 0.00006 0.00006 2.11012 A30 1.99321 0.00000 0.00000 0.00003 0.00003 1.99324 A31 1.42031 0.00000 0.00000 -0.00037 -0.00037 1.41994 A32 1.38519 0.00000 0.00000 0.00030 0.00030 1.38549 A33 1.38561 0.00000 0.00000 -0.00006 -0.00006 1.38555 A34 1.41931 0.00000 0.00000 0.00060 0.00060 1.41991 D1 -1.04047 0.00000 0.00000 -0.00027 -0.00027 -1.04074 D2 1.91894 0.00000 0.00000 -0.00028 -0.00028 1.91866 D3 0.58457 0.00000 0.00000 -0.00027 -0.00027 0.58430 D4 -2.73920 0.00000 0.00000 -0.00028 -0.00028 -2.73949 D5 -2.97170 0.00000 0.00000 0.00010 0.00010 -2.97160 D6 -0.01229 0.00000 0.00000 0.00010 0.00010 -0.01220 D7 0.90792 0.00000 0.00000 0.00076 0.00076 0.90868 D8 -1.23637 0.00000 0.00000 0.00073 0.00073 -1.23564 D9 3.05360 0.00000 0.00000 0.00069 0.00069 3.05430 D10 -1.21804 0.00000 0.00000 0.00082 0.00082 -1.21723 D11 2.92085 0.00000 0.00000 0.00078 0.00078 2.92163 D12 0.92764 0.00000 0.00000 0.00075 0.00075 0.92839 D13 3.08698 0.00000 0.00000 0.00072 0.00072 3.08770 D14 0.94269 0.00000 0.00000 0.00069 0.00069 0.94337 D15 -1.05052 0.00000 0.00000 0.00065 0.00065 -1.04987 D16 -2.14212 0.00000 0.00000 -0.00008 -0.00008 -2.14219 D17 -0.39542 0.00000 0.00000 -0.00021 -0.00021 -0.39563 D18 1.38536 -0.00001 0.00000 -0.00043 -0.00043 1.38493 D19 -0.00003 0.00000 0.00000 0.00009 0.00009 0.00005 D20 2.96251 0.00000 0.00000 0.00015 0.00015 2.96266 D21 -2.96265 0.00000 0.00000 0.00009 0.00009 -2.96255 D22 -0.00011 0.00000 0.00000 0.00016 0.00016 0.00005 D23 1.04084 0.00000 0.00000 -0.00019 -0.00019 1.04065 D24 2.97149 0.00000 0.00000 0.00007 0.00007 2.97156 D25 -0.58442 0.00000 0.00000 0.00019 0.00019 -0.58423 D26 -1.91849 0.00000 0.00000 -0.00025 -0.00025 -1.91874 D27 0.01216 0.00000 0.00000 0.00001 0.00001 0.01217 D28 2.73944 0.00000 0.00000 0.00013 0.00013 2.73957 D29 -0.90968 0.00000 0.00000 0.00071 0.00071 -0.90898 D30 -3.05540 0.00000 0.00000 0.00080 0.00080 -3.05460 D31 1.23467 0.00000 0.00000 0.00068 0.00068 1.23534 D32 -3.08863 0.00000 0.00000 0.00062 0.00062 -3.08801 D33 1.04883 0.00000 0.00000 0.00071 0.00071 1.04955 D34 -0.94429 0.00000 0.00000 0.00060 0.00060 -0.94369 D35 1.21622 0.00000 0.00000 0.00071 0.00071 1.21693 D36 -0.92949 0.00000 0.00000 0.00080 0.00080 -0.92869 D37 -2.92262 0.00000 0.00000 0.00068 0.00068 -2.92193 D38 2.14239 0.00000 0.00000 -0.00029 -0.00029 2.14210 D39 0.39585 0.00000 0.00000 -0.00015 -0.00015 0.39570 D40 -1.38473 0.00000 0.00000 -0.00018 -0.00018 -1.38491 D41 0.00100 0.00000 0.00000 -0.00082 -0.00082 0.00018 D42 1.78947 -0.00001 0.00000 -0.00079 -0.00079 1.78868 D43 -1.77980 0.00000 0.00000 -0.00045 -0.00045 -1.78025 D44 1.78140 0.00000 0.00000 -0.00084 -0.00084 1.78056 D45 -2.71332 0.00000 0.00000 -0.00081 -0.00081 -2.71413 D46 0.00060 0.00000 0.00000 -0.00048 -0.00048 0.00012 D47 -1.78772 0.00000 0.00000 -0.00059 -0.00059 -1.78830 D48 0.00075 0.00000 0.00000 -0.00056 -0.00056 0.00019 D49 2.71467 0.00000 0.00000 -0.00022 -0.00022 2.71445 D50 0.39895 0.00000 0.00000 -0.00015 -0.00015 0.39880 D51 -1.57493 0.00000 0.00000 -0.00027 -0.00027 -1.57520 D52 1.96845 0.00000 0.00000 -0.00050 -0.00050 1.96796 D53 -0.39852 0.00000 0.00000 -0.00020 -0.00020 -0.39872 D54 1.57584 0.00000 0.00000 -0.00053 -0.00053 1.57532 D55 -1.96769 0.00000 0.00000 -0.00021 -0.00021 -1.96790 D56 0.87032 0.00000 0.00000 0.00066 0.00066 0.87098 D57 -0.87179 0.00000 0.00000 0.00051 0.00051 -0.87128 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001410 0.001800 YES RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-2.874132D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1146 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0856 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0819 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4111 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0897 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3797 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0897 -DE/DX = 0.0 ! ! R9 R(4,5) 2.1148 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0856 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3817 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0828 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0833 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0833 -DE/DX = 0.0 ! ! R16 R(6,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(7,13) 2.2751 -DE/DX = 0.0 ! ! R18 R(11,15) 2.2762 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.9361 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.7683 -DE/DX = 0.0 ! ! A3 A(2,1,16) 120.9524 -DE/DX = 0.0 ! ! A4 A(6,1,7) 87.3955 -DE/DX = 0.0 ! ! A5 A(6,1,16) 102.0741 -DE/DX = 0.0 ! ! A6 A(7,1,16) 113.3615 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.7139 -DE/DX = 0.0 ! ! A8 A(1,2,8) 120.14 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.342 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.7118 -DE/DX = 0.0 ! ! A11 A(2,3,9) 118.3421 -DE/DX = 0.0 ! ! A12 A(4,3,9) 120.1413 -DE/DX = 0.0 ! ! A13 A(3,4,5) 99.9174 -DE/DX = 0.0 ! ! A14 A(3,4,10) 120.9598 -DE/DX = 0.0 ! ! A15 A(3,4,15) 121.7621 -DE/DX = 0.0 ! ! A16 A(5,4,10) 102.055 -DE/DX = 0.0 ! ! A17 A(5,4,15) 87.4171 -DE/DX = 0.0 ! ! A18 A(10,4,15) 113.3672 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.8781 -DE/DX = 0.0 ! ! A20 A(4,5,11) 89.6123 -DE/DX = 0.0 ! ! A21 A(4,5,14) 90.0915 -DE/DX = 0.0 ! ! A22 A(6,5,11) 120.9078 -DE/DX = 0.0 ! ! A23 A(6,5,14) 120.6468 -DE/DX = 0.0 ! ! A24 A(11,5,14) 114.1975 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.8974 -DE/DX = 0.0 ! ! A26 A(1,6,12) 90.0691 -DE/DX = 0.0 ! ! A27 A(1,6,13) 89.624 -DE/DX = 0.0 ! ! A28 A(5,6,12) 120.6486 -DE/DX = 0.0 ! ! A29 A(5,6,13) 120.8975 -DE/DX = 0.0 ! ! A30 A(12,6,13) 114.2024 -DE/DX = 0.0 ! ! A31 A(1,7,13) 81.3778 -DE/DX = 0.0 ! ! A32 A(5,11,15) 79.3654 -DE/DX = 0.0 ! ! A33 A(6,13,7) 79.3897 -DE/DX = 0.0 ! ! A34 A(4,15,11) 81.3205 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.6143 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 109.9472 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 33.4936 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -156.9449 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -170.2658 -DE/DX = 0.0 ! ! D6 D(16,1,2,8) -0.7043 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 52.02 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -70.8389 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) 174.9586 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -69.7888 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) 167.3523 -DE/DX = 0.0 ! ! D12 D(7,1,6,13) 53.1498 -DE/DX = 0.0 ! ! D13 D(16,1,6,5) 176.8709 -DE/DX = 0.0 ! ! D14 D(16,1,6,12) 54.012 -DE/DX = 0.0 ! ! D15 D(16,1,6,13) -60.1905 -DE/DX = 0.0 ! ! D16 D(2,1,7,13) -122.7343 -DE/DX = 0.0 ! ! D17 D(6,1,7,13) -22.6559 -DE/DX = 0.0 ! ! D18 D(16,1,7,13) 79.3752 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -0.0019 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) 169.7391 -DE/DX = 0.0 ! ! D21 D(8,2,3,4) -169.7472 -DE/DX = 0.0 ! ! D22 D(8,2,3,9) -0.0062 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 59.6358 -DE/DX = 0.0 ! ! D24 D(2,3,4,10) 170.2537 -DE/DX = 0.0 ! ! D25 D(2,3,4,15) -33.4849 -DE/DX = 0.0 ! ! D26 D(9,3,4,5) -109.9212 -DE/DX = 0.0 ! ! D27 D(9,3,4,10) 0.6966 -DE/DX = 0.0 ! ! D28 D(9,3,4,15) 156.9581 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -52.1208 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -175.0614 -DE/DX = 0.0 ! ! D31 D(3,4,5,14) 70.7412 -DE/DX = 0.0 ! ! D32 D(10,4,5,6) -176.9657 -DE/DX = 0.0 ! ! D33 D(10,4,5,11) 60.0938 -DE/DX = 0.0 ! ! D34 D(10,4,5,14) -54.1037 -DE/DX = 0.0 ! ! D35 D(15,4,5,6) 69.6845 -DE/DX = 0.0 ! ! D36 D(15,4,5,11) -53.2561 -DE/DX = 0.0 ! ! D37 D(15,4,5,14) -167.4535 -DE/DX = 0.0 ! ! D38 D(3,4,15,11) 122.7502 -DE/DX = 0.0 ! ! D39 D(5,4,15,11) 22.6807 -DE/DX = 0.0 ! ! D40 D(10,4,15,11) -79.3392 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 0.0572 -DE/DX = 0.0 ! ! D42 D(4,5,6,12) 102.5289 -DE/DX = 0.0 ! ! D43 D(4,5,6,13) -101.9751 -DE/DX = 0.0 ! ! D44 D(11,5,6,1) 102.0666 -DE/DX = 0.0 ! ! D45 D(11,5,6,12) -155.4617 -DE/DX = 0.0 ! ! D46 D(11,5,6,13) 0.0343 -DE/DX = 0.0 ! ! D47 D(14,5,6,1) -102.4287 -DE/DX = 0.0 ! ! D48 D(14,5,6,12) 0.043 -DE/DX = 0.0 ! ! D49 D(14,5,6,13) 155.539 -DE/DX = 0.0 ! ! D50 D(4,5,11,15) 22.858 -DE/DX = 0.0 ! ! D51 D(6,5,11,15) -90.2368 -DE/DX = 0.0 ! ! D52 D(14,5,11,15) 112.7841 -DE/DX = 0.0 ! ! D53 D(1,6,13,7) -22.8336 -DE/DX = 0.0 ! ! D54 D(5,6,13,7) 90.2892 -DE/DX = 0.0 ! ! D55 D(12,6,13,7) -112.7403 -DE/DX = 0.0 ! ! D56 D(1,7,13,6) 49.8658 -DE/DX = 0.0 ! ! D57 D(5,11,15,4) -49.9499 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711361 -1.280950 0.494194 2 6 0 -1.392238 -0.378225 -0.296545 3 6 0 -1.053112 0.991450 -0.282505 4 6 0 -0.033547 1.456737 0.522286 5 6 0 1.580120 0.323957 -0.242675 6 6 0 1.248242 -1.017278 -0.255463 7 1 0 -0.321931 -1.006389 1.469585 8 1 0 -2.081225 -0.732730 -1.062705 9 1 0 -1.493374 1.641158 -1.038435 10 1 0 0.334771 2.469315 0.424461 11 1 0 2.221823 0.730799 0.528770 12 1 0 0.962309 -1.506658 -1.178701 13 1 0 1.622424 -1.689948 0.506102 14 1 0 1.558798 0.906836 -1.155584 15 1 0 0.178092 1.013229 1.490250 16 1 0 -0.857804 -2.346290 0.375066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379773 0.000000 3 C 2.425666 1.411104 0.000000 4 C 2.820487 2.425615 1.379743 0.000000 5 C 2.893024 3.054648 2.716808 2.114776 0.000000 6 C 2.114604 2.717022 3.054824 2.892857 1.381744 7 H 1.085553 2.158555 2.756048 2.654718 2.884346 8 H 2.144995 1.089669 2.153724 3.391009 3.898010 9 H 3.391049 2.153727 1.089671 2.144984 3.437240 10 H 3.894065 3.407476 2.147115 1.081916 2.568760 11 H 3.556951 3.869434 3.383978 2.369330 1.082789 12 H 2.377119 2.755985 3.332512 3.559044 2.146855 13 H 2.369383 3.384235 3.869146 3.555858 2.149016 14 H 3.558342 3.331358 2.755267 2.377646 1.083330 15 H 2.654526 2.755851 2.158470 1.085562 2.333197 16 H 1.081936 2.147082 3.407500 3.894109 3.668146 6 7 8 9 10 6 C 0.000000 7 H 2.332670 0.000000 8 H 3.437725 3.095560 0.000000 9 H 3.898305 3.830398 2.445711 0.000000 10 H 3.667841 3.688368 4.278059 2.483550 0.000000 11 H 2.149106 3.220814 4.815696 4.133712 2.567934 12 H 1.083337 2.985458 3.142534 3.994847 4.332701 13 H 1.082810 2.275098 4.134542 4.815606 4.354789 14 H 2.146829 3.753542 3.993315 3.141450 2.536952 15 H 2.883694 2.080698 3.830204 3.095536 1.811255 16 H 2.568904 1.811205 2.483449 4.278046 4.961323 11 12 13 14 15 11 H 0.000000 12 H 3.083513 0.000000 13 H 2.493955 1.818765 0.000000 14 H 1.818691 2.486220 3.083591 0.000000 15 H 2.276192 3.753415 3.218976 2.986319 0.000000 16 H 4.356169 2.536136 2.568947 4.331938 3.688235 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 -0.379578 -1.410352 0.509461 2 6 0 -1.260219 -0.705530 -0.285190 3 6 0 -1.260253 0.705574 -0.284972 4 6 0 -0.379674 1.410135 0.509927 5 6 0 1.456342 0.690973 -0.254355 6 6 0 1.456580 -0.690771 -0.253609 7 1 0 -0.064214 -1.040699 1.480197 8 1 0 -1.846414 -1.222729 -1.044307 9 1 0 -1.846393 1.222982 -1.043992 10 1 0 -0.265915 2.480549 0.401220 11 1 0 1.984078 1.247661 0.509861 12 1 0 1.293499 -1.243549 -1.170921 13 1 0 1.984117 -1.246294 0.511621 14 1 0 1.292380 1.242671 -1.172152 15 1 0 -0.064292 1.039999 1.480483 16 1 0 -0.266034 -2.480775 0.400421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992164 3.8661758 2.4556485 ********************************************************************** 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 -0.95268 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46230 -0.46104 -0.44021 -0.42924 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21009 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 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 -0.95268 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34934 -0.08924 0.47063 0.36862 -0.04148 2 1PX -0.04148 0.11783 -0.05606 0.05851 0.16478 3 1PY 0.09846 -0.03981 -0.01112 -0.08498 -0.02301 4 1PZ -0.05782 0.03545 -0.05755 0.12103 0.05067 5 2 C 1S 0.42077 -0.30396 0.28789 -0.26970 -0.18307 6 1PX 0.08917 0.01586 0.08311 0.14989 0.01594 7 1PY 0.06852 -0.06945 -0.20466 -0.20393 0.12125 8 1PZ 0.05900 -0.01162 0.06467 0.17734 -0.00875 9 3 C 1S 0.42080 -0.30404 -0.28779 -0.26956 0.18327 10 1PX 0.08919 0.01582 -0.08311 0.14989 -0.01611 11 1PY -0.06851 0.06940 -0.20466 0.20398 0.12101 12 1PZ 0.05899 -0.01162 -0.06472 0.17743 0.00867 13 4 C 1S 0.34937 -0.08941 -0.47054 0.36873 0.04118 14 1PX -0.04149 0.11783 0.05603 0.05842 -0.16476 15 1PY -0.09845 0.03981 -0.01114 0.08494 -0.02314 16 1PZ -0.05788 0.03547 0.05757 0.12103 -0.05066 17 5 C 1S 0.27703 0.50616 -0.11942 -0.12813 -0.40898 18 1PX -0.04591 0.04490 0.03281 -0.05739 -0.03689 19 1PY -0.06286 -0.14404 -0.08512 0.08304 -0.27848 20 1PZ 0.01259 -0.00504 -0.01091 0.06217 0.00335 21 6 C 1S 0.27704 0.50622 0.11926 -0.12781 0.40904 22 1PX -0.04593 0.04484 -0.03283 -0.05738 0.03705 23 1PY 0.06285 0.14401 -0.08519 -0.08322 -0.27841 24 1PZ 0.01251 -0.00518 0.01094 0.06222 -0.00306 25 7 H 1S 0.16151 -0.00773 0.17528 0.23629 0.03391 26 8 H 1S 0.13872 -0.12360 0.13521 -0.18310 -0.11903 27 9 H 1S 0.13873 -0.12363 -0.13517 -0.18302 0.11916 28 10 H 1S 0.12146 -0.01633 -0.22679 0.21654 -0.00748 29 11 H 1S 0.11319 0.21067 -0.07936 -0.01914 -0.28973 30 12 H 1S 0.11891 0.19667 0.08205 -0.05929 0.27198 31 13 H 1S 0.11320 0.21070 0.07927 -0.01893 0.28970 32 14 H 1S 0.11892 0.19662 -0.08207 -0.05952 -0.27195 33 15 H 1S 0.16152 -0.00781 -0.17521 0.23629 -0.03398 34 16 H 1S 0.12144 -0.01627 0.22682 0.21649 0.00723 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 1 1 C 1S -0.23983 0.06001 -0.00916 -0.00425 -0.02876 2 1PX -0.14986 -0.01549 0.08305 0.24089 -0.00977 3 1PY 0.11930 -0.34615 -0.09868 -0.04823 0.04939 4 1PZ -0.25296 -0.15549 0.15896 0.30682 -0.14771 5 2 C 1S 0.28063 0.00143 0.02503 -0.01987 0.01986 6 1PX -0.07047 -0.13027 -0.20763 -0.18656 0.14028 7 1PY -0.16653 -0.29722 0.03807 0.28611 0.05529 8 1PZ -0.11739 -0.23176 -0.13220 -0.16005 0.07094 9 3 C 1S -0.28059 0.00132 0.02508 -0.01991 0.01970 10 1PX 0.07044 -0.13024 -0.20765 -0.18649 0.14021 11 1PY -0.16675 0.29723 -0.03800 -0.28610 -0.05534 12 1PZ 0.11743 -0.23160 -0.13234 -0.16008 0.07080 13 4 C 1S 0.23977 0.06017 -0.00928 -0.00418 -0.02876 14 1PX 0.14991 -0.01545 0.08314 0.24083 -0.00974 15 1PY 0.11905 0.34630 0.09871 0.04813 -0.04869 16 1PZ 0.25312 -0.15522 0.15873 0.30691 -0.14792 17 5 C 1S -0.14375 0.01024 -0.00300 -0.02070 -0.02214 18 1PX -0.03175 0.00558 0.20029 -0.10985 0.11569 19 1PY -0.09374 0.09560 0.04495 0.19064 0.56141 20 1PZ 0.04990 -0.13620 0.42610 -0.22215 0.02957 21 6 C 1S 0.14378 0.01042 -0.00308 -0.02077 -0.02204 22 1PX 0.03194 0.00568 0.20016 -0.10976 0.11586 23 1PY -0.09354 -0.09587 -0.04436 -0.19088 -0.56137 24 1PZ -0.04953 -0.13627 0.42627 -0.22194 0.03011 25 7 H 1S -0.24390 -0.14809 0.10477 0.23685 -0.10513 26 8 H 1S 0.25959 0.24400 0.13823 0.04726 -0.10224 27 9 H 1S -0.25965 0.24388 0.13832 0.04717 -0.10225 28 10 H 1S 0.18734 0.26319 0.05771 0.03529 -0.03363 29 11 H 1S -0.07761 -0.02113 0.28217 -0.07454 0.25523 30 12 H 1S 0.12461 0.11923 -0.24212 0.19869 0.17016 31 13 H 1S 0.07768 -0.02114 0.28217 -0.07460 0.25517 32 14 H 1S -0.12483 0.11899 -0.24206 0.19877 0.17001 33 15 H 1S 0.24399 -0.14797 0.10453 0.23690 -0.10540 34 16 H 1S -0.18747 0.26307 0.05766 0.03523 -0.03414 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46230 -0.46104 -0.44021 -0.42924 1 1 C 1S 0.05075 0.00669 -0.05276 -0.00567 -0.01050 2 1PX -0.08741 0.31368 0.11171 0.07400 0.10621 3 1PY 0.48466 -0.04641 0.01188 0.32978 0.05746 4 1PZ 0.11773 -0.22439 0.29628 0.03674 0.23675 5 2 C 1S 0.06366 -0.02268 0.06569 -0.04704 0.02019 6 1PX 0.14281 0.28291 -0.25309 0.04282 -0.14697 7 1PY 0.00403 0.18473 -0.02697 -0.38702 0.00480 8 1PZ 0.20122 -0.27754 -0.20499 -0.19810 -0.13796 9 3 C 1S -0.06369 -0.02351 -0.06547 -0.04688 -0.02036 10 1PX -0.14275 0.28628 0.24931 0.04190 0.14730 11 1PY 0.00408 -0.18499 -0.02384 0.38709 0.00597 12 1PZ -0.20146 -0.27481 0.20840 -0.19875 0.13708 13 4 C 1S -0.05072 0.00738 0.05262 -0.00578 0.01052 14 1PX 0.08761 0.31222 -0.11588 0.07449 -0.10565 15 1PY 0.48470 0.04627 0.01092 -0.33005 0.05629 16 1PZ -0.11755 -0.22809 -0.29325 0.03802 -0.23668 17 5 C 1S -0.02236 -0.01002 0.00116 -0.00355 0.00032 18 1PX -0.00053 -0.30405 -0.11744 -0.16857 0.15828 19 1PY -0.00390 -0.03402 0.00197 0.10869 0.00122 20 1PZ -0.04548 0.18775 -0.27094 0.04881 0.37590 21 6 C 1S 0.02237 -0.01002 -0.00101 -0.00357 -0.00034 22 1PX 0.00002 -0.30244 0.12084 -0.16826 -0.15880 23 1PY -0.00317 0.03411 0.00168 -0.10870 0.00071 24 1PZ 0.04542 0.19134 0.26856 0.04975 -0.37576 25 7 H 1S 0.18670 -0.09004 0.20120 0.15796 0.18476 26 8 H 1S -0.12690 -0.05266 0.27319 0.22199 0.16224 27 9 H 1S 0.12698 -0.05626 -0.27208 0.22296 -0.16149 28 10 H 1S 0.34737 0.08518 0.05305 -0.26986 0.06207 29 11 H 1S -0.03518 -0.02643 -0.20524 0.00854 0.28235 30 12 H 1S -0.02455 -0.09307 -0.19907 0.03098 0.27944 31 13 H 1S 0.03475 -0.02353 0.20554 0.00917 -0.28250 32 14 H 1S 0.02437 -0.09027 0.20038 0.03168 -0.27952 33 15 H 1S -0.18666 -0.09248 -0.19979 0.15901 -0.18418 34 16 H 1S -0.34734 0.08472 -0.05458 -0.26953 -0.06304 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01733 0.03066 0.09827 1 1 C 1S -0.05742 0.04466 0.08134 0.01827 0.04931 2 1PX -0.46789 0.03682 0.47982 -0.02988 0.34803 3 1PY -0.15997 0.03880 0.14474 0.00654 0.09826 4 1PZ 0.26447 0.04166 -0.28355 0.02132 -0.17986 5 2 C 1S -0.00052 -0.00637 0.00425 -0.01678 0.05368 6 1PX -0.20533 0.34254 -0.22907 0.34350 -0.30367 7 1PY -0.03527 0.02203 -0.04740 0.00931 -0.00293 8 1PZ 0.25307 -0.29758 0.20918 -0.29241 0.29854 9 3 C 1S 0.00046 -0.00638 0.00425 0.01678 -0.05369 10 1PX 0.20774 0.34112 -0.22866 -0.34383 0.30366 11 1PY -0.03530 -0.02167 0.04731 0.00928 -0.00284 12 1PZ -0.25516 -0.29576 0.20883 0.29267 -0.29850 13 4 C 1S 0.05769 0.04426 0.08131 -0.01815 -0.04925 14 1PX 0.46813 0.03355 0.47983 0.03053 -0.34794 15 1PY -0.16023 -0.03767 -0.14470 0.00633 0.09821 16 1PZ -0.26420 0.04342 -0.28363 -0.02167 0.17989 17 5 C 1S -0.02580 -0.07504 -0.04540 0.07011 0.05850 18 1PX -0.21633 0.47797 0.21449 -0.48694 -0.34841 19 1PY -0.02299 -0.09997 -0.04223 0.07031 0.05634 20 1PZ 0.10833 -0.18629 -0.09109 0.19702 0.14657 21 6 C 1S 0.02526 -0.07524 -0.04535 -0.07019 -0.05852 22 1PX 0.21969 0.47655 0.21384 0.48728 0.34856 23 1PY -0.02238 0.10011 0.04211 0.07034 0.05636 24 1PZ -0.10961 -0.18523 -0.09065 -0.19695 -0.14637 25 7 H 1S -0.00625 0.09712 -0.01208 0.07279 -0.01735 26 8 H 1S -0.05372 0.00685 0.03356 0.01100 -0.00099 27 9 H 1S 0.05379 0.00645 0.03357 -0.01096 0.00101 28 10 H 1S -0.04138 -0.00856 -0.00707 -0.00187 -0.02131 29 11 H 1S -0.05228 -0.00998 -0.04857 -0.04316 0.00072 30 12 H 1S 0.07568 -0.02384 -0.04283 0.03133 0.00200 31 13 H 1S 0.05212 -0.01019 -0.04853 0.04299 -0.00083 32 14 H 1S -0.07568 -0.02316 -0.04266 -0.03126 -0.00194 33 15 H 1S 0.00698 0.09700 -0.01199 -0.07274 0.01736 34 16 H 1S 0.04129 -0.00888 -0.00712 0.00183 0.02126 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21009 0.21629 1 1 C 1S 0.03956 -0.14402 -0.02957 -0.01812 0.14547 2 1PX -0.13006 0.22017 0.00124 0.00913 -0.10954 3 1PY 0.22596 -0.08935 0.00135 -0.03995 0.40413 4 1PZ -0.02699 0.31187 -0.00578 -0.01829 0.07983 5 2 C 1S 0.14337 0.07217 -0.00590 0.02412 -0.24236 6 1PX -0.05720 0.29670 -0.00653 0.00121 -0.07242 7 1PY 0.56924 -0.06224 -0.03730 -0.01654 0.15063 8 1PZ -0.04731 0.29515 0.00648 0.00445 -0.06976 9 3 C 1S -0.14341 0.07211 0.00662 0.02394 -0.24162 10 1PX 0.05712 0.29668 0.00670 0.00111 -0.07214 11 1PY 0.56920 0.06226 -0.03677 0.01785 -0.15075 12 1PZ 0.04745 0.29523 -0.00620 0.00469 -0.06962 13 4 C 1S -0.03954 -0.14402 0.02880 -0.01910 0.14508 14 1PX 0.13005 0.22020 -0.00089 0.00923 -0.10928 15 1PY 0.22588 0.08922 0.00253 0.03984 -0.40393 16 1PZ 0.02704 0.31194 0.00523 -0.01825 0.07999 17 5 C 1S -0.01088 0.00309 -0.20560 -0.02167 0.01607 18 1PX 0.00025 -0.01145 0.06531 -0.17342 -0.00056 19 1PY 0.02360 0.00174 0.62703 -0.03148 0.01612 20 1PZ -0.00048 -0.00453 -0.03275 -0.39873 -0.04765 21 6 C 1S 0.01088 0.00308 0.20470 -0.02814 0.01628 22 1PX -0.00024 -0.01140 -0.07104 -0.17088 -0.00036 23 1PY 0.02360 -0.00197 0.62778 0.01111 -0.01624 24 1PZ 0.00050 -0.00452 0.01938 -0.39979 -0.04757 25 7 H 1S -0.07518 -0.20585 0.02016 0.03831 -0.28600 26 8 H 1S 0.11076 0.31074 -0.01472 -0.02050 0.16623 27 9 H 1S -0.11078 0.31077 0.01427 -0.02094 0.16598 28 10 H 1S -0.24690 0.04556 -0.02691 -0.02773 0.29839 29 11 H 1S -0.00910 0.00543 -0.15885 0.41497 0.02803 30 12 H 1S 0.00332 -0.00750 0.16091 -0.36838 -0.06328 31 13 H 1S 0.00906 0.00531 0.17202 0.40975 0.02779 32 14 H 1S -0.00327 -0.00741 -0.17240 -0.36306 -0.06316 33 15 H 1S 0.07518 -0.20590 -0.01889 0.03877 -0.28600 34 16 H 1S 0.24695 0.04558 0.02623 -0.02865 0.29828 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23496 0.23825 1 1 C 1S 0.21323 -0.16681 0.39967 0.00808 0.18664 2 1PX -0.23191 -0.01931 0.04576 -0.01070 0.05081 3 1PY 0.03851 -0.11567 -0.14261 -0.01528 -0.36972 4 1PZ -0.34150 -0.15115 0.14484 0.01122 -0.00785 5 2 C 1S -0.35199 0.34024 -0.00632 0.07393 0.15133 6 1PX -0.24865 -0.13161 -0.05832 -0.04254 0.07864 7 1PY 0.03112 0.05543 0.03321 -0.00492 0.28451 8 1PZ -0.17390 -0.15561 -0.08056 -0.07039 0.10169 9 3 C 1S 0.35230 -0.34052 -0.00634 -0.07352 -0.15145 10 1PX 0.24872 0.13150 -0.05831 0.04249 -0.07866 11 1PY 0.03126 0.05521 -0.03322 -0.00461 0.28445 12 1PZ 0.17399 0.15558 -0.08052 0.07031 -0.10163 13 4 C 1S -0.21337 0.16700 0.39972 -0.00851 -0.18655 14 1PX 0.23204 0.01919 0.04584 0.01081 -0.05092 15 1PY 0.03889 -0.11603 0.14257 -0.01539 -0.36980 16 1PZ 0.34144 0.15108 0.14485 -0.01117 0.00773 17 5 C 1S -0.00717 0.08888 0.09898 -0.47070 -0.02684 18 1PX -0.01916 0.03852 0.02251 -0.13207 0.00498 19 1PY 0.00761 -0.02374 0.06807 0.03106 0.04029 20 1PZ 0.00288 0.01455 -0.01956 -0.06236 0.02915 21 6 C 1S 0.00707 -0.08893 0.09944 0.47083 0.02686 22 1PX 0.01921 -0.03849 0.02254 0.13209 -0.00496 23 1PY 0.00770 -0.02374 -0.06777 0.03110 0.04025 24 1PZ -0.00266 -0.01449 -0.01958 0.06242 -0.02914 25 7 H 1S 0.20170 0.31400 -0.32129 0.00315 -0.02473 26 8 H 1S 0.04802 -0.39970 -0.05176 -0.11442 0.11036 27 9 H 1S -0.04824 0.39989 -0.05170 0.11393 -0.11026 28 10 H 1S 0.14833 0.00147 -0.38439 0.00028 0.43424 29 11 H 1S 0.00303 -0.07163 -0.07821 0.40770 -0.02323 30 12 H 1S -0.00425 0.03598 -0.10365 -0.25299 -0.01888 31 13 H 1S -0.00314 0.07163 -0.07827 -0.40788 0.02317 32 14 H 1S 0.00456 -0.03587 -0.10338 0.25289 0.01892 33 15 H 1S -0.20138 -0.31419 -0.32128 -0.00293 0.02464 34 16 H 1S -0.14874 -0.00133 -0.38430 0.00009 -0.43421 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09243 -0.00003 0.10160 -0.31172 2 1PX -0.12665 0.00512 0.04616 -0.02345 3 1PY -0.14311 -0.02432 0.01146 -0.08952 4 1PZ -0.22873 -0.00988 0.05702 -0.17366 5 2 C 1S -0.29822 0.01278 0.01745 -0.06280 6 1PX 0.06804 0.00992 -0.03852 0.19799 7 1PY 0.24340 0.02360 -0.01519 0.05203 8 1PZ 0.12820 0.01371 -0.02867 0.26132 9 3 C 1S -0.29819 -0.01250 0.01770 0.06272 10 1PX 0.06808 -0.01072 -0.03852 -0.19797 11 1PY -0.24350 0.02384 0.01473 0.05205 12 1PZ 0.12822 -0.01430 -0.02862 -0.26129 13 4 C 1S 0.09237 0.00231 0.10183 0.31166 14 1PX -0.12661 -0.00416 0.04622 0.02340 15 1PY 0.14329 -0.02445 -0.01104 -0.08964 16 1PZ -0.22877 0.01100 0.05680 0.17354 17 5 C 1S -0.04533 0.10399 -0.36042 -0.06462 18 1PX -0.00381 -0.16460 -0.05056 0.01040 19 1PY -0.03322 -0.00840 -0.27290 -0.01608 20 1PZ 0.00752 -0.45062 0.05230 -0.00111 21 6 C 1S -0.04479 -0.11138 -0.35796 0.06489 22 1PX -0.00374 0.16331 -0.05406 -0.01034 23 1PY 0.03317 -0.00221 0.27294 -0.01628 24 1PZ 0.00742 0.45165 0.04271 0.00112 25 7 H 1S 0.17196 0.01463 -0.12841 0.38441 26 8 H 1S 0.39636 0.01047 -0.05131 0.28381 27 9 H 1S 0.39642 -0.01144 -0.05132 -0.28371 28 10 H 1S -0.19919 0.02363 -0.06198 -0.10419 29 11 H 1S 0.04102 0.27440 0.32874 0.05577 30 12 H 1S 0.04539 0.43017 0.36973 -0.05680 31 13 H 1S 0.04061 -0.26756 0.33407 -0.05605 32 14 H 1S 0.04583 -0.42252 0.37869 0.05656 33 15 H 1S 0.17208 -0.01732 -0.12826 -0.38431 34 16 H 1S -0.19913 -0.02514 -0.06136 0.10426 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.03119 0.98518 3 1PY -0.03049 0.00291 1.08811 4 1PZ 0.03542 0.02436 0.04793 1.07119 5 2 C 1S 0.29853 -0.33401 0.25617 -0.27031 1.10056 6 1PX 0.36414 0.19633 0.34422 -0.51645 -0.05278 7 1PY -0.23885 0.30672 -0.06656 0.18073 -0.02899 8 1PZ 0.25168 -0.62756 0.12771 0.07686 -0.03461 9 3 C 1S -0.00276 0.00242 -0.01311 -0.00891 0.28490 10 1PX 0.00709 0.00220 0.01876 0.01478 -0.01658 11 1PY 0.00748 -0.02566 0.01553 -0.00069 -0.48757 12 1PZ -0.01580 0.02080 -0.00113 -0.01489 0.03081 13 4 C 1S -0.03375 -0.04138 -0.02946 0.01850 -0.00277 14 1PX -0.04141 -0.22931 -0.07227 0.12792 0.00241 15 1PY 0.02946 0.07224 0.02696 -0.04457 0.01311 16 1PZ 0.01852 0.12794 0.04461 -0.11504 -0.00891 17 5 C 1S -0.00427 0.00868 -0.00408 -0.01253 -0.00625 18 1PX 0.03245 0.00867 0.00738 0.01818 0.01329 19 1PY -0.00092 0.02250 0.01018 -0.01456 -0.00012 20 1PZ -0.01397 -0.00301 -0.00281 -0.00981 -0.00548 21 6 C 1S 0.01376 0.10908 0.04830 -0.06671 -0.00181 22 1PX -0.13462 -0.39996 -0.14920 0.22196 0.00222 23 1PY -0.01946 -0.08586 -0.01736 0.04992 0.00068 24 1PZ 0.04803 0.17372 0.05795 -0.09417 0.00570 25 7 H 1S 0.55216 0.24666 0.30629 0.70785 0.00167 26 8 H 1S -0.01270 0.01419 -0.00702 0.02011 0.56720 27 9 H 1S 0.03981 -0.05912 0.02668 -0.02000 -0.01954 28 10 H 1S 0.01343 0.01322 0.00996 -0.00218 0.04892 29 11 H 1S 0.00899 0.03445 0.01420 -0.02082 0.00204 30 12 H 1S 0.00667 0.01391 0.00271 -0.01081 0.00071 31 13 H 1S -0.00045 0.02486 0.00039 -0.01251 0.00802 32 14 H 1S 0.00881 0.03336 0.01339 -0.01839 0.00161 33 15 H 1S 0.00453 0.00086 0.01641 0.00242 -0.01653 34 16 H 1S 0.55284 0.07274 -0.80673 -0.10580 -0.01343 6 7 8 9 10 6 1PX 1.00955 7 1PY 0.02693 0.99308 8 1PZ 0.00523 0.02302 1.05072 9 3 C 1S -0.01660 0.48756 0.03097 1.10056 10 1PX 0.36985 -0.01353 -0.24251 -0.05279 1.00956 11 1PY 0.01364 -0.64804 -0.01667 0.02899 -0.02692 12 1PZ -0.24247 0.01636 0.31152 -0.03460 0.00523 13 4 C 1S 0.00709 -0.00748 -0.01580 0.29853 0.36409 14 1PX 0.00221 0.02565 0.02080 -0.33402 0.19638 15 1PY -0.01876 0.01552 0.00113 -0.25606 -0.34406 16 1PZ 0.01475 0.00069 -0.01488 -0.27041 -0.51659 17 5 C 1S -0.03934 -0.00580 0.02949 -0.00181 -0.02100 18 1PX 0.21618 0.02325 -0.17257 0.00220 -0.00772 19 1PY -0.02935 -0.00580 0.02466 -0.00068 -0.02387 20 1PZ -0.08633 -0.01112 0.06745 0.00572 -0.00275 21 6 C 1S -0.02102 -0.00430 0.02367 -0.00624 -0.03936 22 1PX -0.00766 0.00049 0.01321 0.01330 0.21620 23 1PY 0.02389 0.00599 -0.02095 0.00012 0.02932 24 1PZ -0.00271 -0.00784 0.00322 -0.00548 -0.08624 25 7 H 1S -0.02995 0.00607 0.00070 -0.01652 0.03884 26 8 H 1S -0.42551 -0.37999 -0.56417 -0.01954 0.00766 27 9 H 1S 0.00766 -0.01995 -0.01001 0.56720 -0.42549 28 10 H 1S -0.00308 0.06705 0.00972 -0.01343 -0.01603 29 11 H 1S 0.00865 0.00212 -0.00719 0.00801 -0.03165 30 12 H 1S -0.02830 -0.00430 0.02084 0.00161 0.00248 31 13 H 1S -0.03157 -0.00796 0.03350 0.00203 0.00866 32 14 H 1S 0.00248 -0.00098 -0.00104 0.00072 -0.02818 33 15 H 1S 0.03882 -0.01707 -0.03440 0.00167 -0.02993 34 16 H 1S -0.01604 0.00251 -0.00265 0.04892 -0.00309 11 12 13 14 15 11 1PY 0.99310 12 1PZ -0.02305 1.05069 13 4 C 1S 0.23880 0.25180 1.12397 14 1PX -0.30653 -0.62765 0.03119 0.98518 15 1PY -0.06645 -0.12772 0.03048 -0.00293 1.08814 16 1PZ -0.18080 0.07673 0.03545 0.02440 -0.04793 17 5 C 1S 0.00428 0.02365 0.01375 0.10902 -0.04826 18 1PX -0.00048 0.01324 -0.13452 -0.39981 0.14905 19 1PY 0.00599 0.02095 0.01944 0.08582 -0.01734 20 1PZ 0.00784 0.00325 0.04810 0.17397 -0.05804 21 6 C 1S 0.00579 0.02951 -0.00427 0.00869 0.00408 22 1PX -0.02319 -0.17256 0.03243 0.00864 -0.00736 23 1PY -0.00577 -0.02462 0.00092 -0.02250 0.01018 24 1PZ 0.01108 0.06737 -0.01398 -0.00305 0.00281 25 7 H 1S 0.01708 -0.03442 0.00452 0.00087 -0.01640 26 8 H 1S 0.01995 -0.01000 0.03982 -0.05912 -0.02667 27 9 H 1S 0.38014 -0.56409 -0.01269 0.01420 0.00701 28 10 H 1S -0.00252 -0.00266 0.55287 0.07284 0.80674 29 11 H 1S 0.00794 0.03355 -0.00043 0.02491 -0.00040 30 12 H 1S 0.00099 -0.00104 0.00884 0.03347 -0.01344 31 13 H 1S -0.00212 -0.00720 0.00896 0.03436 -0.01416 32 14 H 1S 0.00428 0.02073 0.00665 0.01384 -0.00271 33 15 H 1S -0.00607 0.00069 0.55216 0.24670 -0.30661 34 16 H 1S -0.06705 0.00971 0.01343 0.01323 -0.00996 16 17 18 19 20 16 1PZ 1.07112 17 5 C 1S -0.06670 1.11900 18 1PX 0.22203 0.01110 1.02285 19 1PY -0.04993 0.05837 0.00965 1.02275 20 1PZ -0.09434 -0.00610 0.03904 -0.00810 1.11572 21 6 C 1S -0.01255 0.30558 -0.07391 -0.49431 0.03059 22 1PX 0.01814 -0.07409 0.66157 -0.05168 -0.22476 23 1PY 0.01455 0.49433 0.05193 -0.64642 -0.01968 24 1PZ -0.00976 0.03000 -0.22455 0.02051 0.19349 25 7 H 1S 0.00240 -0.00851 0.05386 -0.00735 -0.01927 26 8 H 1S -0.02001 0.00346 -0.00329 0.00007 0.00161 27 9 H 1S 0.02011 0.00421 -0.02531 0.00143 0.00862 28 10 H 1S -0.10551 -0.00497 0.00255 0.00106 -0.00026 29 11 H 1S -0.01253 0.55474 0.38394 0.39902 0.59481 30 12 H 1S -0.01845 -0.00745 0.01687 0.01202 0.00262 31 13 H 1S -0.02078 -0.00970 0.01900 0.01499 -0.01898 32 14 H 1S -0.01076 0.55442 -0.14456 0.39609 -0.69535 33 15 H 1S 0.70771 0.00530 -0.02220 -0.00136 0.01233 34 16 H 1S -0.00218 0.00904 0.00542 -0.01367 -0.00213 21 22 23 24 25 21 6 C 1S 1.11900 22 1PX 0.01112 1.02283 23 1PY -0.05837 -0.00964 1.02276 24 1PZ -0.00604 0.03899 0.00820 1.11573 25 7 H 1S 0.00531 -0.02225 0.00134 0.01236 0.85080 26 8 H 1S 0.00422 -0.02532 -0.00143 0.00860 0.07758 27 9 H 1S 0.00346 -0.00330 -0.00007 0.00160 0.00759 28 10 H 1S 0.00903 0.00545 0.01366 -0.00215 0.00060 29 11 H 1S -0.00972 0.01905 -0.01501 -0.01896 0.00584 30 12 H 1S 0.55445 -0.14397 -0.39692 -0.69496 0.00103 31 13 H 1S 0.55471 0.38385 -0.39817 0.59548 0.00610 32 14 H 1S -0.00744 0.01683 -0.01202 0.00267 0.00253 33 15 H 1S -0.00852 0.05380 0.00734 -0.01921 0.04882 34 16 H 1S -0.00499 0.00259 -0.00105 -0.00025 -0.00633 26 27 28 29 30 26 8 H 1S 0.86250 27 9 H 1S -0.01510 0.86250 28 10 H 1S -0.01274 -0.01991 0.86534 29 11 H 1S 0.00248 0.00015 0.00681 0.86254 30 12 H 1S 0.00669 0.00309 -0.00233 0.07690 0.85614 31 13 H 1S 0.00014 0.00247 -0.00196 -0.02606 -0.01059 32 14 H 1S 0.00308 0.00670 0.00618 -0.01057 -0.02617 33 15 H 1S 0.00759 0.07758 -0.00635 0.00605 0.00253 34 16 H 1S -0.01992 -0.01274 0.00219 -0.00198 0.00619 31 32 33 34 31 13 H 1S 0.86256 32 14 H 1S 0.07693 0.85616 33 15 H 1S 0.00585 0.00108 0.85080 34 16 H 1S 0.00680 -0.00232 0.00060 0.86535 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98518 3 1PY 0.00000 0.00000 1.08811 4 1PZ 0.00000 0.00000 0.00000 1.07119 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10056 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 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 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PX 1.00955 7 1PY 0.00000 0.99308 8 1PZ 0.00000 0.00000 1.05072 9 3 C 1S 0.00000 0.00000 0.00000 1.10056 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00956 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 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 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PY 0.99310 12 1PZ 0.00000 1.05069 13 4 C 1S 0.00000 0.00000 1.12397 14 1PX 0.00000 0.00000 0.00000 0.98518 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08814 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1.07112 17 5 C 1S 0.00000 1.11900 18 1PX 0.00000 0.00000 1.02285 19 1PY 0.00000 0.00000 0.00000 1.02275 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11572 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 6 C 1S 1.11900 22 1PX 0.00000 1.02283 23 1PY 0.00000 0.00000 1.02276 24 1PZ 0.00000 0.00000 0.00000 1.11573 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 8 H 1S 0.86250 27 9 H 1S 0.00000 0.86250 28 10 H 1S 0.00000 0.00000 0.86534 29 11 H 1S 0.00000 0.00000 0.00000 0.86254 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85614 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 13 H 1S 0.86256 32 14 H 1S 0.00000 0.85616 33 15 H 1S 0.00000 0.00000 0.85080 34 16 H 1S 0.00000 0.00000 0.00000 0.86535 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98518 3 1PY 1.08811 4 1PZ 1.07119 5 2 C 1S 1.10056 6 1PX 1.00955 7 1PY 0.99308 8 1PZ 1.05072 9 3 C 1S 1.10056 10 1PX 1.00956 11 1PY 0.99310 12 1PZ 1.05069 13 4 C 1S 1.12397 14 1PX 0.98518 15 1PY 1.08814 16 1PZ 1.07112 17 5 C 1S 1.11900 18 1PX 1.02285 19 1PY 1.02275 20 1PZ 1.11572 21 6 C 1S 1.11900 22 1PX 1.02283 23 1PY 1.02276 24 1PZ 1.11573 25 7 H 1S 0.85080 26 8 H 1S 0.86250 27 9 H 1S 0.86250 28 10 H 1S 0.86534 29 11 H 1S 0.86254 30 12 H 1S 0.85614 31 13 H 1S 0.86256 32 14 H 1S 0.85616 33 15 H 1S 0.85080 34 16 H 1S 0.86535 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268442 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153909 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153909 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268417 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.280319 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280312 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850796 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862499 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862497 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865344 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862544 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856141 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862564 0.000000 0.000000 0.000000 14 H 0.000000 0.856160 0.000000 0.000000 15 H 0.000000 0.000000 0.850799 0.000000 16 H 0.000000 0.000000 0.000000 0.865348 Mulliken charges: 1 1 C -0.268442 2 C -0.153909 3 C -0.153909 4 C -0.268417 5 C -0.280319 6 C -0.280312 7 H 0.149204 8 H 0.137501 9 H 0.137503 10 H 0.134656 11 H 0.137456 12 H 0.143859 13 H 0.137436 14 H 0.143840 15 H 0.149201 16 H 0.134652 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015414 2 C -0.016408 3 C -0.016406 4 C 0.015440 5 C 0.000978 6 C 0.000983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5319 Y= 0.0000 Z= 0.1477 Tot= 0.5520 N-N= 1.440467893757D+02 E-N=-2.461436071828D+02 KE=-2.102708650062D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057656 -1.075203 2 O -0.952676 -0.971442 3 O -0.926217 -0.941262 4 O -0.805960 -0.818322 5 O -0.751842 -0.777571 6 O -0.656491 -0.680202 7 O -0.619258 -0.613087 8 O -0.588250 -0.586486 9 O -0.530471 -0.499586 10 O -0.512348 -0.489810 11 O -0.501740 -0.505150 12 O -0.462299 -0.453830 13 O -0.461044 -0.480580 14 O -0.440210 -0.447704 15 O -0.429245 -0.457711 16 O -0.327551 -0.360867 17 O -0.325325 -0.354731 18 V 0.017329 -0.260067 19 V 0.030662 -0.254568 20 V 0.098268 -0.218326 21 V 0.184950 -0.168040 22 V 0.193662 -0.188133 23 V 0.209701 -0.151724 24 V 0.210094 -0.237047 25 V 0.216294 -0.211594 26 V 0.218234 -0.178882 27 V 0.224920 -0.243713 28 V 0.229019 -0.244548 29 V 0.234960 -0.245849 30 V 0.238254 -0.189011 31 V 0.239732 -0.207079 32 V 0.244453 -0.201753 33 V 0.244617 -0.228603 34 V 0.249278 -0.209640 Total kinetic energy from orbitals=-2.102708650062D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RPM6|ZDO|C6H10|YG5515|17-Mar-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integra l=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.7113611085,-1 .280950012,0.4941938599|C,-1.3922382192,-0.3782252924,-0.2965445116|C, -1.0531116352,0.991450226,-0.2825047748|C,-0.0335472692,1.4567366459,0 .5222856465|C,1.5801200324,0.323956693,-0.2426754625|C,1.2482415514,-1 .0172779594,-0.2554627348|H,-0.3219313767,-1.0063889509,1.469584603|H, -2.0812245174,-0.7327300249,-1.0627050108|H,-1.4933739099,1.6411582107 ,-1.0384350844|H,0.334770749,2.4693150535,0.4244606263|H,2.2218234143, 0.7307994367,0.5287698639|H,0.9623090714,-1.5066584633,-1.1787007232|H ,1.6224239567,-1.689947898,0.5061020929|H,1.5587981297,0.9068358517,-1 .1555835319|H,0.1780916171,1.0132285521,1.490249831|H,-0.857804486,-2. 3462900688,0.3750663106||Version=EM64W-G09RevD.01|State=1-A|HF=0.11286 02|RMSD=9.438e-009|RMSF=1.593e-005|Dipole=0.2027851,-0.0507997,0.05882 02|PG=C01 [X(C6H10)]||@ STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 17 15:46:11 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\TS_OPT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7113611085,-1.280950012,0.4941938599 C,0,-1.3922382192,-0.3782252924,-0.2965445116 C,0,-1.0531116352,0.991450226,-0.2825047748 C,0,-0.0335472692,1.4567366459,0.5222856465 C,0,1.5801200324,0.323956693,-0.2426754625 C,0,1.2482415514,-1.0172779594,-0.2554627348 H,0,-0.3219313767,-1.0063889509,1.469584603 H,0,-2.0812245174,-0.7327300249,-1.0627050108 H,0,-1.4933739099,1.6411582107,-1.0384350844 H,0,0.334770749,2.4693150535,0.4244606263 H,0,2.2218234143,0.7307994367,0.5287698639 H,0,0.9623090714,-1.5066584633,-1.1787007232 H,0,1.6224239567,-1.689947898,0.5061020929 H,0,1.5587981297,0.9068358517,-1.1555835319 H,0,0.1780916171,1.0132285521,1.490249831 H,0,-0.857804486,-2.3462900688,0.3750663106 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1146 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0856 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0819 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4111 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3797 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(4,5) 2.1148 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0856 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3817 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(7,13) 2.2751 calculate D2E/DX2 analytically ! ! R18 R(11,15) 2.2762 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 99.9361 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.7683 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 120.9524 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 87.3955 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 102.0741 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 113.3615 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.7139 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 120.14 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 118.342 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.7118 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 118.3421 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 120.1413 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 99.9174 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 120.9598 calculate D2E/DX2 analytically ! ! A15 A(3,4,15) 121.7621 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 102.055 calculate D2E/DX2 analytically ! ! A17 A(5,4,15) 87.4171 calculate D2E/DX2 analytically ! ! A18 A(10,4,15) 113.3672 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.8781 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 89.6123 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 90.0915 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 120.9078 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 120.6468 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 114.1975 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 109.8974 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 90.0691 calculate D2E/DX2 analytically ! ! A27 A(1,6,13) 89.624 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 120.6486 calculate D2E/DX2 analytically ! ! A29 A(5,6,13) 120.8975 calculate D2E/DX2 analytically ! ! A30 A(12,6,13) 114.2024 calculate D2E/DX2 analytically ! ! A31 A(1,7,13) 81.3778 calculate D2E/DX2 analytically ! ! A32 A(5,11,15) 79.3654 calculate D2E/DX2 analytically ! ! A33 A(6,13,7) 79.3897 calculate D2E/DX2 analytically ! ! A34 A(4,15,11) 81.3205 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -59.6143 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 109.9472 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 33.4936 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -156.9449 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) -170.2658 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,8) -0.7043 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 52.02 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -70.8389 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) 174.9586 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -69.7888 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,12) 167.3523 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,13) 53.1498 calculate D2E/DX2 analytically ! ! D13 D(16,1,6,5) 176.8709 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,12) 54.012 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,13) -60.1905 calculate D2E/DX2 analytically ! ! D16 D(2,1,7,13) -122.7343 calculate D2E/DX2 analytically ! ! D17 D(6,1,7,13) -22.6559 calculate D2E/DX2 analytically ! ! D18 D(16,1,7,13) 79.3752 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -0.0019 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) 169.7391 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,4) -169.7472 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,9) -0.0062 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 59.6358 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,10) 170.2537 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,15) -33.4849 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,5) -109.9212 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,10) 0.6966 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,15) 156.9581 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -52.1208 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -175.0614 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,14) 70.7412 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,6) -176.9657 calculate D2E/DX2 analytically ! ! D33 D(10,4,5,11) 60.0938 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,14) -54.1037 calculate D2E/DX2 analytically ! ! D35 D(15,4,5,6) 69.6845 calculate D2E/DX2 analytically ! ! D36 D(15,4,5,11) -53.2561 calculate D2E/DX2 analytically ! ! D37 D(15,4,5,14) -167.4535 calculate D2E/DX2 analytically ! ! D38 D(3,4,15,11) 122.7502 calculate D2E/DX2 analytically ! ! D39 D(5,4,15,11) 22.6807 calculate D2E/DX2 analytically ! ! D40 D(10,4,15,11) -79.3392 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) 0.0572 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,12) 102.5289 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,13) -101.9751 calculate D2E/DX2 analytically ! ! D44 D(11,5,6,1) 102.0666 calculate D2E/DX2 analytically ! ! D45 D(11,5,6,12) -155.4617 calculate D2E/DX2 analytically ! ! D46 D(11,5,6,13) 0.0343 calculate D2E/DX2 analytically ! ! D47 D(14,5,6,1) -102.4287 calculate D2E/DX2 analytically ! ! D48 D(14,5,6,12) 0.043 calculate D2E/DX2 analytically ! ! D49 D(14,5,6,13) 155.539 calculate D2E/DX2 analytically ! ! D50 D(4,5,11,15) 22.858 calculate D2E/DX2 analytically ! ! D51 D(6,5,11,15) -90.2368 calculate D2E/DX2 analytically ! ! D52 D(14,5,11,15) 112.7841 calculate D2E/DX2 analytically ! ! D53 D(1,6,13,7) -22.8336 calculate D2E/DX2 analytically ! ! D54 D(5,6,13,7) 90.2892 calculate D2E/DX2 analytically ! ! D55 D(12,6,13,7) -112.7403 calculate D2E/DX2 analytically ! ! D56 D(1,7,13,6) 49.8658 calculate D2E/DX2 analytically ! ! D57 D(5,11,15,4) -49.9499 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 -0.711361 -1.280950 0.494194 2 6 0 -1.392238 -0.378225 -0.296545 3 6 0 -1.053112 0.991450 -0.282505 4 6 0 -0.033547 1.456737 0.522286 5 6 0 1.580120 0.323957 -0.242675 6 6 0 1.248242 -1.017278 -0.255463 7 1 0 -0.321931 -1.006389 1.469585 8 1 0 -2.081225 -0.732730 -1.062705 9 1 0 -1.493374 1.641158 -1.038435 10 1 0 0.334771 2.469315 0.424461 11 1 0 2.221823 0.730799 0.528770 12 1 0 0.962309 -1.506658 -1.178701 13 1 0 1.622424 -1.689948 0.506102 14 1 0 1.558798 0.906836 -1.155584 15 1 0 0.178092 1.013229 1.490250 16 1 0 -0.857804 -2.346290 0.375066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379773 0.000000 3 C 2.425666 1.411104 0.000000 4 C 2.820487 2.425615 1.379743 0.000000 5 C 2.893024 3.054648 2.716808 2.114776 0.000000 6 C 2.114604 2.717022 3.054824 2.892857 1.381744 7 H 1.085553 2.158555 2.756048 2.654718 2.884346 8 H 2.144995 1.089669 2.153724 3.391009 3.898010 9 H 3.391049 2.153727 1.089671 2.144984 3.437240 10 H 3.894065 3.407476 2.147115 1.081916 2.568760 11 H 3.556951 3.869434 3.383978 2.369330 1.082789 12 H 2.377119 2.755985 3.332512 3.559044 2.146855 13 H 2.369383 3.384235 3.869146 3.555858 2.149016 14 H 3.558342 3.331358 2.755267 2.377646 1.083330 15 H 2.654526 2.755851 2.158470 1.085562 2.333197 16 H 1.081936 2.147082 3.407500 3.894109 3.668146 6 7 8 9 10 6 C 0.000000 7 H 2.332670 0.000000 8 H 3.437725 3.095560 0.000000 9 H 3.898305 3.830398 2.445711 0.000000 10 H 3.667841 3.688368 4.278059 2.483550 0.000000 11 H 2.149106 3.220814 4.815696 4.133712 2.567934 12 H 1.083337 2.985458 3.142534 3.994847 4.332701 13 H 1.082810 2.275098 4.134542 4.815606 4.354789 14 H 2.146829 3.753542 3.993315 3.141450 2.536952 15 H 2.883694 2.080698 3.830204 3.095536 1.811255 16 H 2.568904 1.811205 2.483449 4.278046 4.961323 11 12 13 14 15 11 H 0.000000 12 H 3.083513 0.000000 13 H 2.493955 1.818765 0.000000 14 H 1.818691 2.486220 3.083591 0.000000 15 H 2.276192 3.753415 3.218976 2.986319 0.000000 16 H 4.356169 2.536136 2.568947 4.331938 3.688235 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 -0.379578 -1.410352 0.509461 2 6 0 -1.260219 -0.705530 -0.285190 3 6 0 -1.260253 0.705574 -0.284972 4 6 0 -0.379674 1.410135 0.509927 5 6 0 1.456342 0.690973 -0.254355 6 6 0 1.456580 -0.690771 -0.253609 7 1 0 -0.064214 -1.040699 1.480197 8 1 0 -1.846414 -1.222729 -1.044307 9 1 0 -1.846393 1.222982 -1.043992 10 1 0 -0.265915 2.480549 0.401220 11 1 0 1.984078 1.247661 0.509861 12 1 0 1.293499 -1.243549 -1.170921 13 1 0 1.984117 -1.246294 0.511621 14 1 0 1.292380 1.242671 -1.172152 15 1 0 -0.064292 1.039999 1.480483 16 1 0 -0.266034 -2.480775 0.400421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992164 3.8661758 2.4556485 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.717298819944 -2.665179001879 0.962742012008 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 C2 Shell 2 SP 6 bf 5 - 8 -2.381467854784 -1.333258206223 -0.538931825850 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 C3 Shell 3 SP 6 bf 9 - 12 -2.381533795992 1.333342188151 -0.538519229101 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 C4 Shell 4 SP 6 bf 13 - 16 -0.717480387767 2.664769606652 0.963622502492 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 C5 Shell 5 SP 6 bf 17 - 20 2.752088167543 1.305750489926 -0.480661459848 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 C6 Shell 6 SP 6 bf 21 - 24 2.752537318380 -1.305367350775 -0.479251905941 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 H7 Shell 7 S 6 bf 25 - 25 -0.121347341380 -1.966636146558 2.797167479857 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 H8 Shell 8 S 6 bf 26 - 26 -3.489216850883 -2.310622364246 -1.973454049045 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 H9 Shell 9 S 6 bf 27 - 27 -3.489176232100 2.311101752004 -1.972859666414 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 H10 Shell 10 S 6 bf 28 - 28 -0.502506408470 4.687557459140 0.758195609491 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 29 - 29 3.749364435428 2.357736906178 0.963497755330 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 H12 Shell 12 S 6 bf 30 - 30 2.444358442521 -2.349966242727 -2.212719142230 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 H13 Shell 13 S 6 bf 31 - 31 3.749437375536 -2.355153726227 0.966823788861 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 H14 Shell 14 S 6 bf 32 - 32 2.442244790799 2.348307049849 -2.215045637105 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 H15 Shell 15 S 6 bf 33 - 33 -0.121494003777 1.965313533870 2.797706838280 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 -0.502731972294 -4.687984576401 0.756686460410 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 144.0467893757 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex1\TS_OPT.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) = 0.112860213174 A.U. after 2 cycles NFock= 1 Conv=0.57D-09 -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=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.48D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.99D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.90D-09 Max=5.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.95268 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46230 -0.46104 -0.44021 -0.42924 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21009 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 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 -0.95268 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34934 -0.08924 0.47063 0.36862 -0.04148 2 1PX -0.04148 0.11783 -0.05606 0.05851 0.16478 3 1PY 0.09846 -0.03981 -0.01112 -0.08498 -0.02301 4 1PZ -0.05782 0.03545 -0.05755 0.12103 0.05067 5 2 C 1S 0.42077 -0.30396 0.28789 -0.26970 -0.18307 6 1PX 0.08917 0.01586 0.08311 0.14989 0.01594 7 1PY 0.06852 -0.06945 -0.20466 -0.20393 0.12125 8 1PZ 0.05900 -0.01162 0.06467 0.17734 -0.00875 9 3 C 1S 0.42080 -0.30404 -0.28779 -0.26956 0.18327 10 1PX 0.08919 0.01582 -0.08311 0.14989 -0.01611 11 1PY -0.06851 0.06940 -0.20466 0.20398 0.12101 12 1PZ 0.05899 -0.01162 -0.06472 0.17743 0.00867 13 4 C 1S 0.34937 -0.08941 -0.47054 0.36873 0.04118 14 1PX -0.04149 0.11783 0.05603 0.05842 -0.16476 15 1PY -0.09845 0.03981 -0.01114 0.08494 -0.02314 16 1PZ -0.05788 0.03547 0.05757 0.12103 -0.05066 17 5 C 1S 0.27703 0.50616 -0.11942 -0.12813 -0.40898 18 1PX -0.04591 0.04490 0.03281 -0.05739 -0.03689 19 1PY -0.06286 -0.14404 -0.08512 0.08304 -0.27848 20 1PZ 0.01259 -0.00504 -0.01091 0.06217 0.00335 21 6 C 1S 0.27704 0.50622 0.11926 -0.12781 0.40904 22 1PX -0.04593 0.04484 -0.03283 -0.05738 0.03705 23 1PY 0.06285 0.14401 -0.08519 -0.08322 -0.27841 24 1PZ 0.01251 -0.00518 0.01094 0.06222 -0.00306 25 7 H 1S 0.16151 -0.00773 0.17528 0.23629 0.03391 26 8 H 1S 0.13872 -0.12360 0.13521 -0.18310 -0.11903 27 9 H 1S 0.13873 -0.12363 -0.13517 -0.18302 0.11916 28 10 H 1S 0.12146 -0.01633 -0.22679 0.21654 -0.00748 29 11 H 1S 0.11319 0.21067 -0.07936 -0.01914 -0.28973 30 12 H 1S 0.11891 0.19667 0.08205 -0.05929 0.27198 31 13 H 1S 0.11320 0.21070 0.07927 -0.01893 0.28970 32 14 H 1S 0.11892 0.19662 -0.08207 -0.05952 -0.27195 33 15 H 1S 0.16152 -0.00781 -0.17521 0.23629 -0.03398 34 16 H 1S 0.12144 -0.01627 0.22682 0.21649 0.00723 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 1 1 C 1S -0.23983 0.06001 -0.00916 -0.00425 -0.02876 2 1PX -0.14986 -0.01549 0.08305 0.24089 -0.00977 3 1PY 0.11930 -0.34615 -0.09868 -0.04823 0.04939 4 1PZ -0.25296 -0.15549 0.15896 0.30682 -0.14771 5 2 C 1S 0.28063 0.00143 0.02503 -0.01987 0.01986 6 1PX -0.07047 -0.13027 -0.20763 -0.18656 0.14028 7 1PY -0.16653 -0.29722 0.03807 0.28611 0.05529 8 1PZ -0.11739 -0.23176 -0.13220 -0.16005 0.07094 9 3 C 1S -0.28059 0.00132 0.02508 -0.01991 0.01970 10 1PX 0.07044 -0.13024 -0.20765 -0.18649 0.14021 11 1PY -0.16675 0.29723 -0.03800 -0.28610 -0.05534 12 1PZ 0.11743 -0.23160 -0.13234 -0.16008 0.07080 13 4 C 1S 0.23977 0.06017 -0.00928 -0.00418 -0.02876 14 1PX 0.14991 -0.01545 0.08314 0.24083 -0.00974 15 1PY 0.11905 0.34630 0.09871 0.04813 -0.04869 16 1PZ 0.25312 -0.15522 0.15873 0.30691 -0.14792 17 5 C 1S -0.14375 0.01024 -0.00300 -0.02070 -0.02214 18 1PX -0.03175 0.00558 0.20029 -0.10985 0.11569 19 1PY -0.09374 0.09560 0.04495 0.19064 0.56141 20 1PZ 0.04990 -0.13620 0.42610 -0.22215 0.02957 21 6 C 1S 0.14378 0.01042 -0.00308 -0.02077 -0.02204 22 1PX 0.03194 0.00568 0.20016 -0.10976 0.11586 23 1PY -0.09354 -0.09587 -0.04436 -0.19088 -0.56137 24 1PZ -0.04953 -0.13627 0.42627 -0.22194 0.03011 25 7 H 1S -0.24390 -0.14809 0.10477 0.23685 -0.10513 26 8 H 1S 0.25959 0.24400 0.13823 0.04726 -0.10224 27 9 H 1S -0.25965 0.24388 0.13832 0.04717 -0.10225 28 10 H 1S 0.18734 0.26319 0.05771 0.03529 -0.03363 29 11 H 1S -0.07761 -0.02113 0.28217 -0.07454 0.25523 30 12 H 1S 0.12461 0.11923 -0.24212 0.19869 0.17016 31 13 H 1S 0.07768 -0.02114 0.28217 -0.07460 0.25517 32 14 H 1S -0.12483 0.11899 -0.24206 0.19877 0.17001 33 15 H 1S 0.24399 -0.14797 0.10453 0.23690 -0.10540 34 16 H 1S -0.18747 0.26307 0.05766 0.03523 -0.03414 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46230 -0.46104 -0.44021 -0.42924 1 1 C 1S 0.05075 0.00669 -0.05276 -0.00567 -0.01050 2 1PX -0.08741 0.31368 0.11171 0.07400 0.10621 3 1PY 0.48466 -0.04641 0.01188 0.32978 0.05746 4 1PZ 0.11773 -0.22439 0.29628 0.03674 0.23675 5 2 C 1S 0.06366 -0.02268 0.06569 -0.04704 0.02019 6 1PX 0.14281 0.28291 -0.25309 0.04282 -0.14697 7 1PY 0.00403 0.18473 -0.02697 -0.38702 0.00480 8 1PZ 0.20122 -0.27754 -0.20499 -0.19810 -0.13796 9 3 C 1S -0.06369 -0.02351 -0.06547 -0.04688 -0.02036 10 1PX -0.14275 0.28628 0.24931 0.04190 0.14730 11 1PY 0.00408 -0.18499 -0.02384 0.38709 0.00597 12 1PZ -0.20146 -0.27481 0.20840 -0.19875 0.13708 13 4 C 1S -0.05072 0.00738 0.05262 -0.00578 0.01052 14 1PX 0.08761 0.31222 -0.11588 0.07449 -0.10565 15 1PY 0.48470 0.04627 0.01092 -0.33005 0.05629 16 1PZ -0.11755 -0.22809 -0.29325 0.03802 -0.23668 17 5 C 1S -0.02236 -0.01002 0.00116 -0.00355 0.00032 18 1PX -0.00053 -0.30405 -0.11744 -0.16857 0.15828 19 1PY -0.00390 -0.03402 0.00197 0.10869 0.00122 20 1PZ -0.04548 0.18775 -0.27094 0.04881 0.37590 21 6 C 1S 0.02237 -0.01002 -0.00101 -0.00357 -0.00034 22 1PX 0.00002 -0.30244 0.12084 -0.16826 -0.15880 23 1PY -0.00317 0.03411 0.00168 -0.10870 0.00071 24 1PZ 0.04542 0.19134 0.26856 0.04975 -0.37576 25 7 H 1S 0.18670 -0.09004 0.20120 0.15796 0.18476 26 8 H 1S -0.12690 -0.05266 0.27319 0.22199 0.16224 27 9 H 1S 0.12698 -0.05626 -0.27208 0.22296 -0.16149 28 10 H 1S 0.34737 0.08518 0.05305 -0.26986 0.06207 29 11 H 1S -0.03518 -0.02643 -0.20524 0.00854 0.28235 30 12 H 1S -0.02455 -0.09307 -0.19907 0.03098 0.27944 31 13 H 1S 0.03475 -0.02353 0.20554 0.00917 -0.28250 32 14 H 1S 0.02437 -0.09027 0.20038 0.03168 -0.27952 33 15 H 1S -0.18666 -0.09248 -0.19979 0.15901 -0.18418 34 16 H 1S -0.34734 0.08472 -0.05458 -0.26953 -0.06304 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01733 0.03066 0.09827 1 1 C 1S -0.05742 0.04466 0.08134 0.01827 0.04931 2 1PX -0.46789 0.03682 0.47982 -0.02988 0.34803 3 1PY -0.15997 0.03880 0.14474 0.00654 0.09826 4 1PZ 0.26447 0.04166 -0.28355 0.02132 -0.17986 5 2 C 1S -0.00052 -0.00637 0.00425 -0.01678 0.05368 6 1PX -0.20533 0.34254 -0.22907 0.34350 -0.30367 7 1PY -0.03527 0.02203 -0.04740 0.00931 -0.00293 8 1PZ 0.25307 -0.29758 0.20918 -0.29241 0.29854 9 3 C 1S 0.00046 -0.00638 0.00425 0.01678 -0.05369 10 1PX 0.20774 0.34112 -0.22866 -0.34383 0.30366 11 1PY -0.03530 -0.02167 0.04731 0.00928 -0.00284 12 1PZ -0.25516 -0.29576 0.20883 0.29267 -0.29850 13 4 C 1S 0.05769 0.04426 0.08131 -0.01815 -0.04925 14 1PX 0.46813 0.03355 0.47983 0.03053 -0.34794 15 1PY -0.16023 -0.03767 -0.14470 0.00633 0.09821 16 1PZ -0.26420 0.04342 -0.28363 -0.02167 0.17989 17 5 C 1S -0.02580 -0.07504 -0.04540 0.07011 0.05850 18 1PX -0.21633 0.47797 0.21449 -0.48694 -0.34841 19 1PY -0.02299 -0.09997 -0.04223 0.07031 0.05634 20 1PZ 0.10833 -0.18629 -0.09109 0.19702 0.14657 21 6 C 1S 0.02526 -0.07524 -0.04535 -0.07019 -0.05852 22 1PX 0.21969 0.47655 0.21384 0.48728 0.34856 23 1PY -0.02238 0.10011 0.04211 0.07034 0.05636 24 1PZ -0.10961 -0.18523 -0.09065 -0.19695 -0.14637 25 7 H 1S -0.00625 0.09712 -0.01208 0.07279 -0.01735 26 8 H 1S -0.05372 0.00685 0.03356 0.01100 -0.00099 27 9 H 1S 0.05379 0.00645 0.03357 -0.01096 0.00101 28 10 H 1S -0.04138 -0.00856 -0.00707 -0.00187 -0.02131 29 11 H 1S -0.05228 -0.00998 -0.04857 -0.04316 0.00072 30 12 H 1S 0.07568 -0.02384 -0.04283 0.03133 0.00200 31 13 H 1S 0.05212 -0.01019 -0.04853 0.04299 -0.00083 32 14 H 1S -0.07568 -0.02316 -0.04266 -0.03126 -0.00194 33 15 H 1S 0.00698 0.09700 -0.01199 -0.07274 0.01736 34 16 H 1S 0.04129 -0.00888 -0.00712 0.00183 0.02126 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21009 0.21629 1 1 C 1S 0.03956 -0.14402 -0.02957 -0.01812 0.14547 2 1PX -0.13006 0.22017 0.00124 0.00913 -0.10954 3 1PY 0.22596 -0.08935 0.00135 -0.03995 0.40413 4 1PZ -0.02699 0.31187 -0.00578 -0.01829 0.07983 5 2 C 1S 0.14337 0.07217 -0.00590 0.02412 -0.24236 6 1PX -0.05720 0.29670 -0.00653 0.00121 -0.07242 7 1PY 0.56924 -0.06224 -0.03730 -0.01654 0.15063 8 1PZ -0.04731 0.29515 0.00648 0.00445 -0.06976 9 3 C 1S -0.14341 0.07211 0.00662 0.02394 -0.24162 10 1PX 0.05712 0.29668 0.00670 0.00111 -0.07214 11 1PY 0.56920 0.06226 -0.03677 0.01785 -0.15075 12 1PZ 0.04745 0.29523 -0.00620 0.00469 -0.06962 13 4 C 1S -0.03954 -0.14402 0.02880 -0.01910 0.14508 14 1PX 0.13005 0.22020 -0.00089 0.00923 -0.10928 15 1PY 0.22588 0.08922 0.00253 0.03984 -0.40393 16 1PZ 0.02704 0.31194 0.00523 -0.01825 0.07999 17 5 C 1S -0.01088 0.00309 -0.20560 -0.02167 0.01607 18 1PX 0.00025 -0.01145 0.06531 -0.17342 -0.00056 19 1PY 0.02360 0.00174 0.62703 -0.03148 0.01612 20 1PZ -0.00048 -0.00453 -0.03275 -0.39873 -0.04765 21 6 C 1S 0.01088 0.00308 0.20470 -0.02814 0.01628 22 1PX -0.00024 -0.01140 -0.07104 -0.17088 -0.00036 23 1PY 0.02360 -0.00197 0.62778 0.01111 -0.01624 24 1PZ 0.00050 -0.00452 0.01938 -0.39979 -0.04757 25 7 H 1S -0.07518 -0.20585 0.02016 0.03831 -0.28600 26 8 H 1S 0.11076 0.31074 -0.01472 -0.02050 0.16623 27 9 H 1S -0.11078 0.31077 0.01427 -0.02094 0.16598 28 10 H 1S -0.24690 0.04556 -0.02691 -0.02773 0.29839 29 11 H 1S -0.00910 0.00543 -0.15885 0.41497 0.02803 30 12 H 1S 0.00332 -0.00750 0.16091 -0.36838 -0.06328 31 13 H 1S 0.00906 0.00531 0.17202 0.40975 0.02779 32 14 H 1S -0.00327 -0.00741 -0.17240 -0.36306 -0.06316 33 15 H 1S 0.07518 -0.20590 -0.01889 0.03877 -0.28600 34 16 H 1S 0.24695 0.04558 0.02623 -0.02865 0.29828 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23496 0.23825 1 1 C 1S 0.21323 -0.16681 0.39967 0.00808 0.18664 2 1PX -0.23191 -0.01931 0.04576 -0.01070 0.05081 3 1PY 0.03851 -0.11567 -0.14261 -0.01528 -0.36972 4 1PZ -0.34150 -0.15115 0.14484 0.01122 -0.00785 5 2 C 1S -0.35199 0.34024 -0.00632 0.07393 0.15133 6 1PX -0.24865 -0.13161 -0.05832 -0.04254 0.07864 7 1PY 0.03112 0.05543 0.03321 -0.00492 0.28451 8 1PZ -0.17390 -0.15561 -0.08056 -0.07039 0.10169 9 3 C 1S 0.35230 -0.34052 -0.00634 -0.07352 -0.15145 10 1PX 0.24872 0.13151 -0.05831 0.04249 -0.07866 11 1PY 0.03126 0.05521 -0.03322 -0.00461 0.28445 12 1PZ 0.17399 0.15558 -0.08052 0.07031 -0.10163 13 4 C 1S -0.21337 0.16700 0.39972 -0.00851 -0.18655 14 1PX 0.23204 0.01919 0.04584 0.01081 -0.05092 15 1PY 0.03889 -0.11603 0.14257 -0.01539 -0.36980 16 1PZ 0.34144 0.15108 0.14485 -0.01117 0.00773 17 5 C 1S -0.00717 0.08888 0.09898 -0.47070 -0.02684 18 1PX -0.01916 0.03852 0.02251 -0.13207 0.00498 19 1PY 0.00761 -0.02374 0.06807 0.03106 0.04029 20 1PZ 0.00288 0.01455 -0.01956 -0.06236 0.02915 21 6 C 1S 0.00707 -0.08893 0.09944 0.47083 0.02686 22 1PX 0.01921 -0.03849 0.02254 0.13209 -0.00496 23 1PY 0.00770 -0.02374 -0.06777 0.03110 0.04025 24 1PZ -0.00266 -0.01449 -0.01958 0.06242 -0.02914 25 7 H 1S 0.20170 0.31400 -0.32129 0.00315 -0.02473 26 8 H 1S 0.04802 -0.39970 -0.05176 -0.11442 0.11036 27 9 H 1S -0.04824 0.39989 -0.05170 0.11393 -0.11026 28 10 H 1S 0.14833 0.00147 -0.38439 0.00028 0.43424 29 11 H 1S 0.00303 -0.07163 -0.07821 0.40770 -0.02323 30 12 H 1S -0.00425 0.03598 -0.10365 -0.25299 -0.01888 31 13 H 1S -0.00314 0.07163 -0.07827 -0.40788 0.02317 32 14 H 1S 0.00456 -0.03587 -0.10338 0.25289 0.01892 33 15 H 1S -0.20138 -0.31419 -0.32128 -0.00293 0.02464 34 16 H 1S -0.14874 -0.00133 -0.38430 0.00009 -0.43421 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09242 -0.00003 0.10160 -0.31172 2 1PX -0.12665 0.00512 0.04616 -0.02345 3 1PY -0.14311 -0.02432 0.01146 -0.08952 4 1PZ -0.22873 -0.00988 0.05702 -0.17366 5 2 C 1S -0.29822 0.01278 0.01745 -0.06280 6 1PX 0.06804 0.00992 -0.03852 0.19799 7 1PY 0.24340 0.02360 -0.01519 0.05203 8 1PZ 0.12820 0.01371 -0.02867 0.26132 9 3 C 1S -0.29819 -0.01250 0.01770 0.06272 10 1PX 0.06808 -0.01072 -0.03852 -0.19797 11 1PY -0.24350 0.02384 0.01473 0.05205 12 1PZ 0.12822 -0.01430 -0.02862 -0.26129 13 4 C 1S 0.09237 0.00231 0.10183 0.31166 14 1PX -0.12661 -0.00416 0.04622 0.02340 15 1PY 0.14329 -0.02445 -0.01104 -0.08964 16 1PZ -0.22877 0.01100 0.05680 0.17354 17 5 C 1S -0.04533 0.10399 -0.36042 -0.06462 18 1PX -0.00381 -0.16460 -0.05056 0.01040 19 1PY -0.03322 -0.00840 -0.27290 -0.01608 20 1PZ 0.00752 -0.45062 0.05230 -0.00111 21 6 C 1S -0.04479 -0.11138 -0.35796 0.06489 22 1PX -0.00374 0.16331 -0.05406 -0.01034 23 1PY 0.03317 -0.00221 0.27294 -0.01628 24 1PZ 0.00742 0.45165 0.04271 0.00112 25 7 H 1S 0.17196 0.01463 -0.12841 0.38441 26 8 H 1S 0.39636 0.01047 -0.05131 0.28381 27 9 H 1S 0.39642 -0.01144 -0.05132 -0.28371 28 10 H 1S -0.19919 0.02363 -0.06198 -0.10419 29 11 H 1S 0.04102 0.27440 0.32874 0.05577 30 12 H 1S 0.04539 0.43017 0.36973 -0.05680 31 13 H 1S 0.04061 -0.26756 0.33407 -0.05605 32 14 H 1S 0.04583 -0.42252 0.37869 0.05656 33 15 H 1S 0.17208 -0.01732 -0.12826 -0.38431 34 16 H 1S -0.19913 -0.02514 -0.06136 0.10426 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.03119 0.98518 3 1PY 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0.00000 0.00000 0.00000 0.00000 1.00956 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 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 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PY 0.99310 12 1PZ 0.00000 1.05069 13 4 C 1S 0.00000 0.00000 1.12397 14 1PX 0.00000 0.00000 0.00000 0.98518 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08814 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1.07112 17 5 C 1S 0.00000 1.11900 18 1PX 0.00000 0.00000 1.02285 19 1PY 0.00000 0.00000 0.00000 1.02275 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11572 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 6 C 1S 1.11900 22 1PX 0.00000 1.02283 23 1PY 0.00000 0.00000 1.02276 24 1PZ 0.00000 0.00000 0.00000 1.11573 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 8 H 1S 0.86250 27 9 H 1S 0.00000 0.86250 28 10 H 1S 0.00000 0.00000 0.86534 29 11 H 1S 0.00000 0.00000 0.00000 0.86254 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85614 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 13 H 1S 0.86256 32 14 H 1S 0.00000 0.85616 33 15 H 1S 0.00000 0.00000 0.85080 34 16 H 1S 0.00000 0.00000 0.00000 0.86535 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98518 3 1PY 1.08811 4 1PZ 1.07119 5 2 C 1S 1.10056 6 1PX 1.00955 7 1PY 0.99308 8 1PZ 1.05072 9 3 C 1S 1.10056 10 1PX 1.00956 11 1PY 0.99310 12 1PZ 1.05069 13 4 C 1S 1.12397 14 1PX 0.98518 15 1PY 1.08814 16 1PZ 1.07112 17 5 C 1S 1.11900 18 1PX 1.02285 19 1PY 1.02275 20 1PZ 1.11572 21 6 C 1S 1.11900 22 1PX 1.02283 23 1PY 1.02276 24 1PZ 1.11573 25 7 H 1S 0.85080 26 8 H 1S 0.86250 27 9 H 1S 0.86250 28 10 H 1S 0.86534 29 11 H 1S 0.86254 30 12 H 1S 0.85614 31 13 H 1S 0.86256 32 14 H 1S 0.85616 33 15 H 1S 0.85080 34 16 H 1S 0.86535 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268442 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153909 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153908 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268417 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.280319 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280312 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850796 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862499 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862497 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865344 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862544 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856141 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862564 0.000000 0.000000 0.000000 14 H 0.000000 0.856160 0.000000 0.000000 15 H 0.000000 0.000000 0.850799 0.000000 16 H 0.000000 0.000000 0.000000 0.865348 Mulliken charges: 1 1 C -0.268442 2 C -0.153909 3 C -0.153908 4 C -0.268417 5 C -0.280319 6 C -0.280312 7 H 0.149204 8 H 0.137501 9 H 0.137503 10 H 0.134656 11 H 0.137456 12 H 0.143859 13 H 0.137436 14 H 0.143840 15 H 0.149201 16 H 0.134652 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015414 2 C -0.016408 3 C -0.016406 4 C 0.015440 5 C 0.000978 6 C 0.000983 APT charges: 1 1 C -0.219734 2 C -0.194342 3 C -0.194394 4 C -0.219693 5 C -0.303719 6 C -0.303764 7 H 0.122231 8 H 0.154273 9 H 0.154272 10 H 0.154899 11 H 0.150720 12 H 0.135719 13 H 0.150660 14 H 0.135661 15 H 0.122225 16 H 0.154912 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057409 2 C -0.040069 3 C -0.040123 4 C 0.057432 5 C -0.017339 6 C -0.017385 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5319 Y= 0.0000 Z= 0.1477 Tot= 0.5520 N-N= 1.440467893757D+02 E-N=-2.461436071799D+02 KE=-2.102708650127D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057656 -1.075203 2 O -0.952676 -0.971442 3 O -0.926217 -0.941262 4 O -0.805960 -0.818322 5 O -0.751842 -0.777571 6 O -0.656491 -0.680202 7 O -0.619258 -0.613087 8 O -0.588250 -0.586486 9 O -0.530471 -0.499586 10 O -0.512348 -0.489810 11 O -0.501740 -0.505150 12 O -0.462299 -0.453830 13 O -0.461044 -0.480580 14 O -0.440210 -0.447704 15 O -0.429245 -0.457711 16 O -0.327551 -0.360867 17 O -0.325325 -0.354731 18 V 0.017329 -0.260067 19 V 0.030662 -0.254568 20 V 0.098268 -0.218326 21 V 0.184950 -0.168040 22 V 0.193662 -0.188133 23 V 0.209701 -0.151724 24 V 0.210094 -0.237047 25 V 0.216294 -0.211594 26 V 0.218234 -0.178882 27 V 0.224920 -0.243713 28 V 0.229019 -0.244548 29 V 0.234960 -0.245849 30 V 0.238254 -0.189011 31 V 0.239732 -0.207079 32 V 0.244453 -0.201753 33 V 0.244617 -0.228603 34 V 0.249278 -0.209640 Total kinetic energy from orbitals=-2.102708650127D+01 Exact polarizability: 62.768 0.000 67.154 6.711 0.001 33.559 Approx polarizability: 52.485 0.000 60.148 7.639 -0.001 24.971 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 --- -948.9962 -1.0610 -0.7001 -0.3078 -0.0048 2.0566 Low frequencies --- 3.5469 145.0040 200.4840 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5116747 4.9036698 3.6311481 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 -- -948.9962 145.0040 200.4840 Red. masses -- 6.8306 2.0454 4.7279 Frc consts -- 3.6244 0.0253 0.1120 IR Inten -- 15.7218 0.5778 2.1968 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 -0.09 0.07 0.05 0.05 0.24 0.15 -0.10 2 6 -0.03 0.11 -0.04 0.01 -0.02 0.05 0.12 0.08 -0.06 3 6 -0.03 -0.11 -0.04 -0.01 -0.02 -0.05 -0.12 0.08 0.06 4 6 0.33 -0.09 -0.09 -0.07 0.05 -0.05 -0.24 0.15 0.11 5 6 -0.31 0.14 0.12 0.07 -0.04 0.16 0.02 -0.21 -0.09 6 6 -0.31 -0.14 0.12 -0.07 -0.04 -0.16 -0.02 -0.21 0.09 7 1 -0.25 -0.07 0.17 0.10 0.12 0.02 0.03 0.10 -0.01 8 1 -0.10 -0.05 0.13 0.00 -0.08 0.10 0.22 0.04 -0.12 9 1 -0.10 0.05 0.13 0.00 -0.08 -0.10 -0.22 0.04 0.12 10 1 0.10 -0.06 -0.07 -0.06 0.04 -0.14 -0.26 0.14 0.10 11 1 0.19 -0.05 -0.08 0.02 -0.28 0.37 -0.09 -0.09 -0.12 12 1 0.19 0.05 -0.08 -0.20 0.21 -0.30 0.17 -0.30 0.09 13 1 0.19 0.05 -0.08 -0.02 -0.28 -0.37 0.09 -0.09 0.12 14 1 0.19 -0.05 -0.08 0.20 0.21 0.29 -0.17 -0.30 -0.09 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 -- 272.2893 355.0671 406.8698 Red. masses -- 2.6564 2.7484 2.0297 Frc consts -- 0.1160 0.2042 0.1980 IR Inten -- 0.4116 0.6349 1.2571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.16 0.02 0.22 0.01 0.05 0.01 -0.06 2 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 -0.11 0.03 0.12 3 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 0.11 0.03 -0.12 4 6 -0.03 -0.07 0.16 0.02 -0.22 0.01 -0.05 0.01 0.06 5 6 -0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 -0.03 0.02 6 6 -0.10 0.00 -0.07 0.11 0.00 0.00 0.11 -0.03 -0.02 7 1 -0.12 0.22 0.14 0.02 0.47 -0.07 0.28 -0.02 -0.13 8 1 0.33 -0.04 -0.21 -0.19 -0.11 0.10 -0.39 -0.01 0.36 9 1 0.33 0.04 -0.21 -0.19 0.11 0.10 0.39 -0.01 -0.36 10 1 -0.03 -0.06 0.35 0.09 -0.21 0.26 0.06 0.00 0.09 11 1 -0.03 0.01 -0.13 0.09 0.01 0.01 -0.17 0.03 0.01 12 1 -0.20 0.00 -0.06 0.09 -0.01 0.01 0.18 -0.06 -0.01 13 1 -0.03 -0.01 -0.13 0.09 -0.01 0.01 0.17 0.03 -0.01 14 1 -0.20 0.00 -0.06 0.09 0.01 0.01 -0.18 -0.06 0.01 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 -- 467.3742 592.4159 662.0147 Red. masses -- 3.6310 2.3566 1.0869 Frc consts -- 0.4673 0.4873 0.2807 IR Inten -- 3.5544 3.2355 6.0033 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 -0.08 0.03 -0.09 0.07 -0.01 -0.01 -0.01 2 6 -0.08 -0.04 0.07 0.12 0.13 0.13 0.00 0.00 -0.02 3 6 0.08 -0.04 -0.07 -0.12 0.13 -0.13 0.00 0.00 -0.02 4 6 -0.09 -0.02 0.08 -0.03 -0.09 -0.07 -0.01 0.01 -0.01 5 6 0.27 0.07 -0.11 0.01 0.00 0.00 0.02 0.00 0.05 6 6 -0.27 0.07 0.11 -0.01 0.00 0.00 0.02 0.00 0.05 7 1 0.01 -0.13 0.00 0.10 -0.48 0.17 0.02 -0.02 -0.02 8 1 -0.25 -0.07 0.22 0.22 0.05 0.08 -0.03 0.00 0.01 9 1 0.25 -0.07 -0.22 -0.22 0.05 -0.08 -0.03 0.00 0.01 10 1 -0.09 -0.02 0.17 0.14 -0.08 0.30 -0.02 0.01 -0.02 11 1 0.29 0.06 -0.14 0.00 0.00 0.01 0.41 0.08 -0.29 12 1 -0.29 0.05 0.11 -0.04 0.01 0.00 -0.47 0.07 0.08 13 1 -0.30 0.06 0.14 0.00 0.00 -0.01 0.41 -0.08 -0.29 14 1 0.29 0.05 -0.11 0.04 0.01 0.00 -0.47 -0.08 0.08 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 -- 712.9575 796.7813 863.1671 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7640 0.0022 9.0537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 2 6 0.05 -0.01 -0.03 0.07 0.02 -0.03 0.01 0.00 0.00 3 6 0.05 0.01 -0.03 -0.07 0.02 0.03 0.01 0.00 0.00 4 6 0.00 0.04 -0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 5 6 -0.03 0.00 0.02 0.02 0.01 -0.01 0.01 0.00 0.03 6 6 -0.03 0.00 0.02 -0.02 0.01 0.01 0.01 0.00 0.03 7 1 0.29 0.16 -0.18 0.36 0.14 -0.20 -0.02 0.01 0.01 8 1 -0.28 -0.02 0.24 -0.05 0.01 0.06 -0.03 0.00 0.03 9 1 -0.28 0.02 0.24 0.05 0.01 -0.06 -0.03 0.00 0.03 10 1 -0.32 0.10 0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 11 1 -0.04 -0.01 0.04 0.06 0.02 -0.04 -0.22 0.42 -0.16 12 1 0.01 -0.02 0.02 -0.03 -0.02 0.03 0.04 0.42 -0.26 13 1 -0.04 0.01 0.04 -0.06 0.02 0.04 -0.22 -0.42 -0.16 14 1 0.01 0.02 0.02 0.03 -0.02 -0.03 0.04 -0.42 -0.26 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 0.01 13 14 15 A A A Frequencies -- 897.9205 924.2038 926.9904 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5398 IR Inten -- 8.9284 26.7567 0.8801 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 2 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 3 6 -0.01 0.04 0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 4 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 5 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.00 0.05 6 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.01 0.00 -0.05 7 1 0.27 0.26 -0.21 -0.27 0.11 0.05 -0.05 0.01 0.02 8 1 0.20 0.06 -0.19 -0.33 -0.02 0.27 0.00 -0.02 0.03 9 1 0.20 -0.06 -0.19 -0.34 0.02 0.27 0.00 -0.02 -0.03 10 1 0.32 -0.02 0.06 0.45 -0.03 -0.02 -0.01 0.00 -0.02 11 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 0.45 -0.02 -0.25 12 1 -0.24 0.01 0.07 -0.10 -0.02 0.03 0.46 0.02 -0.13 13 1 -0.21 -0.03 0.10 -0.07 0.02 0.04 -0.45 -0.02 0.25 14 1 -0.23 -0.01 0.07 -0.09 0.02 0.03 -0.46 0.02 0.13 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 -- 954.6916 973.5261 1035.6124 Red. masses -- 1.3243 1.4212 1.1318 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4582 2.0794 0.7673 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 -0.03 0.03 0.02 2 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 0.01 -0.02 -0.02 3 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 -0.01 -0.02 0.02 4 6 0.01 0.10 -0.03 -0.02 0.02 0.02 0.03 0.03 -0.02 5 6 0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 0.02 6 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.02 7 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 0.39 0.02 -0.12 8 1 0.10 0.11 -0.17 0.48 0.03 -0.42 0.03 -0.07 0.00 9 1 0.10 -0.11 -0.17 -0.48 0.03 0.42 -0.03 -0.07 0.00 10 1 0.04 0.11 0.42 0.17 -0.01 -0.05 -0.19 0.08 0.27 11 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 -0.05 -0.16 12 1 0.20 0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 0.10 13 1 0.21 0.02 -0.11 0.00 0.02 0.01 -0.28 -0.05 0.16 14 1 0.21 -0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 -0.10 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 0.08 -0.27 19 20 21 A A A Frequencies -- 1047.8472 1092.2815 1092.6715 Red. masses -- 1.4825 1.2136 1.3312 Frc consts -- 0.9591 0.8531 0.9364 IR Inten -- 10.1424 111.0905 2.2962 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 0.04 0.05 0.02 -0.05 -0.06 -0.03 0.04 2 6 -0.01 -0.06 -0.07 0.00 0.02 0.02 0.01 0.02 -0.01 3 6 0.01 -0.06 0.07 0.00 -0.01 0.02 -0.01 0.02 0.00 4 6 0.01 0.10 -0.04 0.06 -0.02 -0.05 0.06 -0.03 -0.03 5 6 0.03 0.00 -0.01 0.05 -0.01 -0.02 0.08 -0.01 -0.02 6 6 -0.03 0.00 0.01 0.04 0.01 -0.02 -0.09 -0.01 0.02 7 1 0.15 -0.31 0.10 -0.31 -0.04 0.10 0.34 0.14 -0.15 8 1 -0.04 -0.20 0.06 0.00 0.06 -0.01 0.00 0.07 -0.04 9 1 0.04 -0.20 -0.06 0.00 -0.05 0.00 0.00 0.08 0.04 10 1 0.39 0.05 0.28 -0.27 0.04 0.15 -0.31 0.03 0.09 11 1 -0.13 0.02 0.08 -0.32 0.08 0.16 -0.25 0.09 0.12 12 1 0.20 0.04 -0.05 -0.35 -0.08 0.10 0.36 0.02 -0.07 13 1 0.13 0.02 -0.08 -0.29 -0.07 0.15 0.28 0.09 -0.14 14 1 -0.20 0.04 0.05 -0.38 0.08 0.11 -0.32 0.01 0.06 15 1 -0.15 -0.31 -0.10 -0.35 0.06 0.12 -0.31 0.13 0.14 16 1 -0.39 0.05 -0.28 -0.24 -0.04 0.15 0.33 0.03 -0.10 22 23 24 A A A Frequencies -- 1132.4126 1176.4517 1247.8526 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1277 1.0593 1.0596 IR Inten -- 0.3240 3.2353 0.8769 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 0.04 -0.02 0.05 0.00 0.05 2 6 0.00 0.00 0.00 0.06 0.07 0.04 -0.01 -0.03 -0.02 3 6 0.00 0.00 0.00 0.06 -0.07 0.04 0.01 -0.03 0.02 4 6 -0.01 0.00 0.00 -0.03 -0.04 -0.02 -0.05 0.00 -0.05 5 6 0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 6 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 7 1 -0.07 -0.04 0.04 -0.04 0.17 -0.05 0.12 -0.20 0.10 8 1 -0.01 -0.01 0.01 -0.20 0.60 -0.13 -0.26 0.55 -0.21 9 1 0.01 -0.01 -0.01 -0.20 -0.60 -0.13 0.26 0.55 0.21 10 1 0.03 0.00 -0.02 -0.04 -0.06 -0.14 -0.03 -0.01 -0.08 11 1 -0.14 0.46 -0.12 0.05 -0.01 -0.03 0.04 0.00 -0.03 12 1 -0.03 -0.44 0.17 0.04 0.00 -0.01 -0.01 0.01 -0.01 13 1 0.14 0.46 0.12 0.05 0.01 -0.03 -0.04 0.00 0.03 14 1 0.03 -0.44 -0.17 0.04 0.00 -0.01 0.01 0.01 0.01 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 -- 1298.0819 1306.1349 1324.1610 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1899 0.3251 23.8982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 0.04 0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.04 -0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 4 6 -0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 6 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 7 1 -0.19 0.42 -0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 8 1 0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 9 1 0.18 0.30 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 10 1 -0.16 -0.01 -0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 11 1 0.03 0.00 -0.02 -0.08 0.43 -0.23 0.07 -0.39 0.29 12 1 0.02 -0.01 0.00 0.11 -0.44 0.22 0.15 -0.41 0.26 13 1 0.03 0.00 -0.02 -0.08 -0.43 -0.23 -0.07 -0.39 -0.28 14 1 0.02 0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 15 1 -0.19 -0.42 -0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 16 1 -0.16 0.01 -0.30 0.04 0.00 -0.02 0.01 0.00 0.02 28 29 30 A A A Frequencies -- 1328.2338 1388.7229 1444.0035 Red. masses -- 1.1035 2.1699 3.9005 Frc consts -- 1.1471 2.4656 4.7918 IR Inten -- 9.6675 15.5362 1.3761 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.10 0.07 -0.12 -0.03 -0.08 0.06 2 6 0.02 -0.03 0.03 0.07 0.12 0.07 -0.05 0.21 -0.04 3 6 -0.02 -0.03 -0.03 0.07 -0.12 0.06 -0.05 -0.21 -0.04 4 6 -0.03 -0.02 -0.03 -0.10 -0.07 -0.12 -0.03 0.08 0.06 5 6 0.00 0.00 0.00 -0.02 -0.04 0.01 0.07 0.26 -0.03 6 6 0.00 0.00 0.00 -0.02 0.04 0.01 0.07 -0.26 -0.03 7 1 -0.15 0.44 -0.09 0.01 -0.32 0.01 0.25 0.08 -0.09 8 1 -0.06 0.17 -0.05 0.15 -0.18 0.18 0.09 -0.03 -0.01 9 1 0.06 0.17 0.05 0.15 0.18 0.18 0.09 0.03 -0.01 10 1 0.26 0.00 0.42 0.25 -0.06 0.41 0.24 0.02 0.05 11 1 0.00 0.00 0.01 0.05 0.02 -0.08 -0.14 -0.04 0.31 12 1 0.00 -0.02 0.01 0.08 -0.03 0.02 -0.30 0.05 -0.12 13 1 0.00 0.00 -0.01 0.05 -0.02 -0.08 -0.14 0.04 0.31 14 1 0.00 -0.02 -0.01 0.08 0.03 0.02 -0.30 -0.06 -0.12 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 -- 1605.9556 1609.7748 2704.6617 Red. masses -- 8.9514 7.0490 1.0872 Frc consts -- 13.6022 10.7624 4.6857 IR Inten -- 1.5994 0.1670 0.7410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.15 -0.13 0.20 -0.18 0.20 0.00 0.01 0.01 2 6 0.14 -0.35 0.13 -0.25 0.21 -0.23 0.00 0.00 0.00 3 6 0.14 0.35 0.12 0.25 0.21 0.24 0.00 0.00 0.00 4 6 -0.12 -0.14 -0.13 -0.20 -0.19 -0.20 0.00 0.01 -0.01 5 6 -0.01 0.39 0.00 -0.01 0.01 0.01 0.02 0.00 0.05 6 6 -0.01 -0.39 0.01 0.01 0.01 -0.01 -0.02 0.00 -0.05 7 1 -0.12 -0.14 -0.02 0.09 0.16 0.09 -0.05 -0.05 -0.14 8 1 -0.01 -0.02 0.07 0.08 -0.37 0.00 0.02 0.02 0.03 9 1 -0.01 0.03 0.07 -0.08 -0.37 0.00 -0.02 0.02 -0.03 10 1 -0.05 -0.09 -0.05 0.02 -0.16 0.09 -0.01 -0.08 0.00 11 1 0.11 0.00 0.18 0.06 -0.03 -0.02 -0.24 -0.27 -0.33 12 1 -0.08 0.00 -0.19 0.00 -0.02 0.01 0.06 0.26 0.39 13 1 0.11 0.01 0.18 -0.05 -0.03 0.02 0.24 -0.27 0.33 14 1 -0.08 0.00 -0.19 0.00 -0.02 -0.02 -0.06 0.26 -0.39 15 1 -0.11 0.13 -0.01 -0.09 0.16 -0.09 0.05 -0.05 0.14 16 1 -0.05 0.10 -0.04 -0.02 -0.16 -0.09 0.01 -0.09 0.00 34 35 36 A A A Frequencies -- 2708.7110 2711.7422 2735.7876 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4408 10.0174 86.9591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 2 6 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 4 6 -0.01 0.04 -0.04 0.01 -0.04 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 6 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 7 1 0.18 0.16 0.53 0.16 0.16 0.48 -0.01 -0.01 -0.03 8 1 -0.09 -0.08 -0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 9 1 -0.09 0.08 -0.11 0.11 -0.10 0.14 0.02 -0.02 0.02 10 1 -0.05 -0.35 0.01 0.05 0.37 -0.01 0.01 0.06 0.00 11 1 -0.03 -0.04 -0.04 -0.06 -0.07 -0.09 -0.24 -0.29 -0.34 12 1 0.00 -0.01 -0.02 0.01 0.07 0.10 -0.06 -0.27 -0.39 13 1 -0.03 0.03 -0.04 0.06 -0.07 0.09 -0.24 0.29 -0.34 14 1 0.00 0.02 -0.02 -0.01 0.07 -0.10 -0.06 0.27 -0.39 15 1 0.18 -0.16 0.52 -0.17 0.16 -0.49 -0.01 0.01 -0.03 16 1 -0.05 0.36 0.01 -0.05 0.37 0.01 0.01 -0.06 0.00 37 38 39 A A A Frequencies -- 2752.0783 2758.4403 2762.5954 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7882 4.7205 4.7288 IR Inten -- 65.9131 90.8487 28.1866 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 0.02 2 6 -0.03 -0.03 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 3 6 0.03 -0.03 0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 4 6 0.00 -0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 -0.02 5 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.02 0.00 6 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.02 0.00 7 1 0.04 0.03 0.11 -0.02 -0.04 -0.07 -0.10 -0.13 -0.32 8 1 0.37 0.32 0.47 0.16 0.14 0.20 -0.02 -0.01 -0.02 9 1 -0.37 0.32 -0.47 0.16 -0.14 0.20 0.01 -0.01 0.02 10 1 0.02 0.16 -0.01 -0.04 -0.28 0.03 0.06 0.50 -0.05 11 1 0.01 0.01 0.02 0.19 0.19 0.28 -0.11 -0.12 -0.16 12 1 0.01 0.02 0.04 -0.07 -0.21 -0.36 -0.04 -0.13 -0.21 13 1 -0.01 0.01 -0.02 0.19 -0.20 0.28 0.11 -0.12 0.16 14 1 -0.01 0.02 -0.04 -0.07 0.21 -0.35 0.04 -0.13 0.21 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 -0.04 0.28 0.03 -0.06 0.50 0.05 40 41 42 A A A Frequencies -- 2763.7538 2771.6735 2774.1421 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 117.9950 24.7969 140.8161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 0.01 -0.01 0.01 2 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 3 6 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 -0.02 -0.01 -0.03 -0.02 -0.01 -0.01 -0.01 5 6 0.00 0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 6 6 0.00 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.04 0.00 7 1 0.07 0.07 0.20 0.09 0.12 0.29 -0.06 -0.07 -0.18 8 1 0.34 0.29 0.42 -0.04 -0.03 -0.04 -0.04 -0.03 -0.05 9 1 0.34 -0.29 0.42 -0.04 0.03 -0.04 0.04 -0.03 0.05 10 1 0.01 0.10 -0.01 0.06 0.51 -0.05 0.03 0.26 -0.03 11 1 -0.07 -0.07 -0.11 0.12 0.13 0.18 0.21 0.22 0.31 12 1 0.03 0.10 0.16 -0.04 -0.12 -0.20 0.07 0.22 0.37 13 1 -0.07 0.07 -0.11 0.13 -0.13 0.18 -0.21 0.22 -0.31 14 1 0.03 -0.10 0.17 -0.04 0.11 -0.20 -0.07 0.22 -0.37 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 410.24152 466.80268 734.93467 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 -0.00001 Z -0.02684 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39922 3.86618 2.45565 1 imaginary frequencies ignored. Zero-point vibrational energy 339294.1 (Joules/Mol) 81.09323 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.63 288.45 391.76 510.86 585.39 (Kelvin) 672.45 852.35 952.49 1025.79 1146.39 1241.90 1291.91 1329.72 1333.73 1373.59 1400.69 1490.01 1507.62 1571.55 1572.11 1629.29 1692.65 1795.38 1867.65 1879.23 1905.17 1911.03 1998.06 2077.60 2310.61 2316.10 3891.40 3897.23 3901.59 3936.18 3959.62 3968.78 3974.75 3976.42 3987.82 3991.37 Zero-point correction= 0.129230 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099765 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 83.343 18.815 11.936 Vibration 1 0.616 1.908 2.737 Vibration 2 0.638 1.839 2.129 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 0.129196D-45 -45.888750 -105.662751 Total V=0 0.357216D+14 13.552931 31.206777 Vib (Bot) 0.329151D-58 -58.482604 -134.661173 Vib (Bot) 1 0.140035D+01 0.146237 0.336724 Vib (Bot) 2 0.994386D+00 -0.002445 -0.005630 Vib (Bot) 3 0.708934D+00 -0.149394 -0.343992 Vib (Bot) 4 0.517902D+00 -0.285753 -0.657970 Vib (Bot) 5 0.435854D+00 -0.360659 -0.830449 Vib (Bot) 6 0.361695D+00 -0.441658 -1.016954 Vib (Bot) 7 0.254016D+00 -0.595138 -1.370357 Vib (V=0) 0.910073D+01 0.959076 2.208355 Vib (V=0) 1 0.198694D+01 0.298185 0.686595 Vib (V=0) 2 0.161302D+01 0.207639 0.478105 Vib (V=0) 3 0.136752D+01 0.135933 0.312998 Vib (V=0) 4 0.121988D+01 0.086316 0.198750 Vib (V=0) 5 0.116330D+01 0.065692 0.151262 Vib (V=0) 6 0.111711D+01 0.048095 0.110744 Vib (V=0) 7 0.106082D+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 11.807788 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007849 -0.000014676 0.000012830 2 6 -0.000000930 0.000025019 -0.000009581 3 6 -0.000028674 -0.000029697 -0.000027926 4 6 0.000050355 0.000003260 0.000011568 5 6 -0.000013786 0.000047389 0.000010900 6 6 -0.000009077 -0.000047652 -0.000001004 7 1 0.000001919 0.000008018 -0.000000267 8 1 0.000001183 0.000000145 -0.000001770 9 1 -0.000002712 -0.000000139 0.000000610 10 1 -0.000001712 0.000004536 0.000002433 11 1 -0.000011849 -0.000001461 0.000013208 12 1 -0.000010753 0.000001669 0.000002847 13 1 -0.000002384 -0.000000153 -0.000002529 14 1 -0.000003273 0.000004277 -0.000001735 15 1 0.000012729 -0.000002236 -0.000006159 16 1 0.000011115 0.000001704 -0.000003425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050355 RMS 0.000015925 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040469 RMS 0.000007030 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 --- -0.08744 0.00146 0.00586 0.00660 0.00994 Eigenvalues --- 0.01132 0.01219 0.01697 0.01963 0.02048 Eigenvalues --- 0.02312 0.02463 0.02488 0.02803 0.02904 Eigenvalues --- 0.03424 0.03793 0.04041 0.04062 0.04172 Eigenvalues --- 0.04479 0.05026 0.05609 0.05698 0.08645 Eigenvalues --- 0.10729 0.10908 0.12441 0.22402 0.22426 Eigenvalues --- 0.24373 0.24678 0.26449 0.26859 0.26884 Eigenvalues --- 0.27133 0.27336 0.27743 0.39006 0.54577 Eigenvalues --- 0.54982 0.63949 Eigenvectors required to have negative eigenvalues: R2 R9 R5 R12 D45 1 0.54052 0.54046 0.15192 -0.15133 -0.14989 D49 D3 D25 R1 R7 1 0.14967 -0.13696 0.13689 -0.13128 -0.13124 Angle between quadratic step and forces= 79.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042029 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60739 0.00002 0.00000 -0.00001 -0.00001 2.60738 R2 3.99602 -0.00002 0.00000 0.00024 0.00024 3.99626 R3 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R4 2.04456 0.00000 0.00000 -0.00003 -0.00003 2.04454 R5 2.66660 -0.00001 0.00000 0.00001 0.00001 2.66661 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.60734 0.00004 0.00000 0.00004 0.00004 2.60738 R8 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R9 3.99635 -0.00002 0.00000 -0.00009 -0.00009 3.99626 R10 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R11 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R12 2.61112 0.00004 0.00000 0.00002 0.00002 2.61114 R13 2.04617 0.00000 0.00000 0.00001 0.00001 2.04619 R14 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R15 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R16 2.04622 0.00000 0.00000 -0.00003 -0.00003 2.04619 R17 4.29931 0.00000 0.00000 0.00056 0.00056 4.29987 R18 4.30138 -0.00002 0.00000 -0.00151 -0.00151 4.29987 A1 1.74421 0.00000 0.00000 -0.00020 -0.00020 1.74401 A2 2.12526 0.00000 0.00000 -0.00005 -0.00005 2.12521 A3 2.11102 0.00000 0.00000 0.00011 0.00011 2.11113 A4 1.52534 0.00000 0.00000 0.00003 0.00003 1.52537 A5 1.78153 -0.00001 0.00000 -0.00018 -0.00018 1.78134 A6 1.97853 0.00000 0.00000 0.00008 0.00008 1.97862 A7 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A8 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A9 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A10 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A11 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A12 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A13 1.74389 -0.00001 0.00000 0.00012 0.00012 1.74401 A14 2.11115 0.00000 0.00000 -0.00002 -0.00002 2.11113 A15 2.12515 0.00000 0.00000 0.00006 0.00006 2.12521 A16 1.78120 0.00000 0.00000 0.00015 0.00015 1.78134 A17 1.52572 0.00000 0.00000 -0.00034 -0.00034 1.52537 A18 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A19 1.91773 0.00000 0.00000 0.00016 0.00016 1.91790 A20 1.56403 0.00000 0.00000 -0.00002 -0.00002 1.56401 A21 1.57239 0.00000 0.00000 -0.00031 -0.00031 1.57209 A22 2.11024 0.00000 0.00000 -0.00011 -0.00011 2.11013 A23 2.10568 0.00000 0.00000 0.00006 0.00006 2.10574 A24 1.99312 0.00000 0.00000 0.00012 0.00012 1.99325 A25 1.91807 0.00000 0.00000 -0.00017 -0.00017 1.91790 A26 1.57200 0.00000 0.00000 0.00008 0.00008 1.57209 A27 1.56423 0.00000 0.00000 -0.00023 -0.00023 1.56401 A28 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A29 2.11006 0.00000 0.00000 0.00007 0.00007 2.11013 A30 1.99321 0.00000 0.00000 0.00004 0.00004 1.99325 A31 1.42031 0.00000 0.00000 -0.00037 -0.00037 1.41994 A32 1.38519 0.00000 0.00000 0.00032 0.00032 1.38550 A33 1.38561 0.00000 0.00000 -0.00011 -0.00011 1.38550 A34 1.41931 0.00000 0.00000 0.00063 0.00063 1.41994 D1 -1.04047 0.00000 0.00000 -0.00022 -0.00022 -1.04069 D2 1.91894 0.00000 0.00000 -0.00023 -0.00023 1.91871 D3 0.58457 0.00000 0.00000 -0.00032 -0.00032 0.58425 D4 -2.73920 0.00000 0.00000 -0.00033 -0.00033 -2.73953 D5 -2.97170 0.00000 0.00000 0.00010 0.00010 -2.97159 D6 -0.01229 0.00000 0.00000 0.00010 0.00010 -0.01219 D7 0.90792 0.00000 0.00000 0.00090 0.00090 0.90882 D8 -1.23637 0.00000 0.00000 0.00088 0.00088 -1.23549 D9 3.05360 0.00000 0.00000 0.00084 0.00084 3.05444 D10 -1.21804 0.00000 0.00000 0.00096 0.00096 -1.21709 D11 2.92085 0.00000 0.00000 0.00094 0.00094 2.92179 D12 0.92764 0.00000 0.00000 0.00090 0.00090 0.92854 D13 3.08698 0.00000 0.00000 0.00087 0.00087 3.08785 D14 0.94269 0.00000 0.00000 0.00085 0.00085 0.94354 D15 -1.05052 0.00000 0.00000 0.00081 0.00081 -1.04971 D16 -2.14212 0.00000 0.00000 -0.00002 -0.00002 -2.14214 D17 -0.39542 0.00000 0.00000 -0.00024 -0.00024 -0.39566 D18 1.38536 -0.00001 0.00000 -0.00043 -0.00043 1.38493 D19 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D20 2.96251 0.00000 0.00000 0.00011 0.00011 2.96261 D21 -2.96265 0.00000 0.00000 0.00003 0.00003 -2.96261 D22 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D23 1.04084 0.00000 0.00000 -0.00015 -0.00015 1.04069 D24 2.97149 0.00000 0.00000 0.00011 0.00011 2.97159 D25 -0.58442 0.00000 0.00000 0.00017 0.00017 -0.58425 D26 -1.91849 0.00000 0.00000 -0.00023 -0.00023 -1.91871 D27 0.01216 0.00000 0.00000 0.00003 0.00003 0.01219 D28 2.73944 0.00000 0.00000 0.00010 0.00010 2.73953 D29 -0.90968 0.00000 0.00000 0.00086 0.00086 -0.90882 D30 -3.05540 0.00000 0.00000 0.00095 0.00095 -3.05445 D31 1.23467 0.00000 0.00000 0.00082 0.00082 1.23549 D32 -3.08863 0.00000 0.00000 0.00078 0.00078 -3.08785 D33 1.04883 0.00000 0.00000 0.00087 0.00087 1.04971 D34 -0.94429 0.00000 0.00000 0.00075 0.00075 -0.94354 D35 1.21622 0.00000 0.00000 0.00086 0.00086 1.21708 D36 -0.92949 0.00000 0.00000 0.00095 0.00095 -0.92854 D37 -2.92262 0.00000 0.00000 0.00083 0.00083 -2.92179 D38 2.14239 0.00000 0.00000 -0.00026 -0.00026 2.14214 D39 0.39585 0.00000 0.00000 -0.00019 -0.00019 0.39566 D40 -1.38473 0.00000 0.00000 -0.00020 -0.00020 -1.38493 D41 0.00100 0.00000 0.00000 -0.00100 -0.00100 0.00000 D42 1.78947 -0.00001 0.00000 -0.00100 -0.00100 1.78847 D43 -1.77980 0.00000 0.00000 -0.00063 -0.00063 -1.78043 D44 1.78140 0.00000 0.00000 -0.00097 -0.00097 1.78043 D45 -2.71332 0.00000 0.00000 -0.00097 -0.00097 -2.71429 D46 0.00060 0.00000 0.00000 -0.00060 -0.00060 0.00000 D47 -1.78772 0.00000 0.00000 -0.00075 -0.00075 -1.78847 D48 0.00075 0.00000 0.00000 -0.00075 -0.00075 0.00000 D49 2.71467 0.00000 0.00000 -0.00038 -0.00038 2.71429 D50 0.39895 0.00000 0.00000 -0.00019 -0.00019 0.39876 D51 -1.57493 0.00000 0.00000 -0.00034 -0.00034 -1.57527 D52 1.96845 0.00000 0.00000 -0.00053 -0.00053 1.96792 D53 -0.39852 0.00000 0.00000 -0.00024 -0.00024 -0.39876 D54 1.57584 0.00000 0.00000 -0.00058 -0.00058 1.57527 D55 -1.96769 0.00000 0.00000 -0.00023 -0.00023 -1.96792 D56 0.87032 0.00000 0.00000 0.00081 0.00081 0.87113 D57 -0.87179 0.00000 0.00000 0.00066 0.00066 -0.87113 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001731 0.001800 YES RMS Displacement 0.000420 0.001200 YES Predicted change in Energy=-3.348285D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1146 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0856 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0819 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4111 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0897 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3797 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0897 -DE/DX = 0.0 ! ! R9 R(4,5) 2.1148 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0856 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3817 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0828 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0833 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0833 -DE/DX = 0.0 ! ! R16 R(6,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(7,13) 2.2751 -DE/DX = 0.0 ! ! R18 R(11,15) 2.2762 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.9361 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.7683 -DE/DX = 0.0 ! ! A3 A(2,1,16) 120.9524 -DE/DX = 0.0 ! ! A4 A(6,1,7) 87.3955 -DE/DX = 0.0 ! ! A5 A(6,1,16) 102.0741 -DE/DX = 0.0 ! ! A6 A(7,1,16) 113.3615 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.7139 -DE/DX = 0.0 ! ! A8 A(1,2,8) 120.14 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.342 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.7118 -DE/DX = 0.0 ! ! A11 A(2,3,9) 118.3421 -DE/DX = 0.0 ! ! A12 A(4,3,9) 120.1413 -DE/DX = 0.0 ! ! A13 A(3,4,5) 99.9174 -DE/DX = 0.0 ! ! A14 A(3,4,10) 120.9598 -DE/DX = 0.0 ! ! A15 A(3,4,15) 121.7621 -DE/DX = 0.0 ! ! A16 A(5,4,10) 102.055 -DE/DX = 0.0 ! ! A17 A(5,4,15) 87.4171 -DE/DX = 0.0 ! ! A18 A(10,4,15) 113.3672 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.8781 -DE/DX = 0.0 ! ! A20 A(4,5,11) 89.6123 -DE/DX = 0.0 ! ! A21 A(4,5,14) 90.0915 -DE/DX = 0.0 ! ! A22 A(6,5,11) 120.9078 -DE/DX = 0.0 ! ! A23 A(6,5,14) 120.6468 -DE/DX = 0.0 ! ! A24 A(11,5,14) 114.1975 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.8974 -DE/DX = 0.0 ! ! A26 A(1,6,12) 90.0691 -DE/DX = 0.0 ! ! A27 A(1,6,13) 89.624 -DE/DX = 0.0 ! ! A28 A(5,6,12) 120.6486 -DE/DX = 0.0 ! ! A29 A(5,6,13) 120.8975 -DE/DX = 0.0 ! ! A30 A(12,6,13) 114.2024 -DE/DX = 0.0 ! ! A31 A(1,7,13) 81.3778 -DE/DX = 0.0 ! ! A32 A(5,11,15) 79.3654 -DE/DX = 0.0 ! ! A33 A(6,13,7) 79.3897 -DE/DX = 0.0 ! ! A34 A(4,15,11) 81.3205 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.6143 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 109.9472 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 33.4936 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -156.9449 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -170.2658 -DE/DX = 0.0 ! ! D6 D(16,1,2,8) -0.7043 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 52.02 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -70.8389 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) 174.9586 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -69.7888 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) 167.3523 -DE/DX = 0.0 ! ! D12 D(7,1,6,13) 53.1498 -DE/DX = 0.0 ! ! D13 D(16,1,6,5) 176.8709 -DE/DX = 0.0 ! ! D14 D(16,1,6,12) 54.012 -DE/DX = 0.0 ! ! D15 D(16,1,6,13) -60.1905 -DE/DX = 0.0 ! ! D16 D(2,1,7,13) -122.7343 -DE/DX = 0.0 ! ! D17 D(6,1,7,13) -22.6559 -DE/DX = 0.0 ! ! D18 D(16,1,7,13) 79.3752 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -0.0019 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) 169.7391 -DE/DX = 0.0 ! ! D21 D(8,2,3,4) -169.7472 -DE/DX = 0.0 ! ! D22 D(8,2,3,9) -0.0062 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 59.6358 -DE/DX = 0.0 ! ! D24 D(2,3,4,10) 170.2537 -DE/DX = 0.0 ! ! D25 D(2,3,4,15) -33.4849 -DE/DX = 0.0 ! ! D26 D(9,3,4,5) -109.9212 -DE/DX = 0.0 ! ! D27 D(9,3,4,10) 0.6966 -DE/DX = 0.0 ! ! D28 D(9,3,4,15) 156.9581 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -52.1208 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -175.0614 -DE/DX = 0.0 ! ! D31 D(3,4,5,14) 70.7412 -DE/DX = 0.0 ! ! D32 D(10,4,5,6) -176.9657 -DE/DX = 0.0 ! ! D33 D(10,4,5,11) 60.0938 -DE/DX = 0.0 ! ! D34 D(10,4,5,14) -54.1037 -DE/DX = 0.0 ! ! D35 D(15,4,5,6) 69.6845 -DE/DX = 0.0 ! ! D36 D(15,4,5,11) -53.2561 -DE/DX = 0.0 ! ! D37 D(15,4,5,14) -167.4535 -DE/DX = 0.0 ! ! D38 D(3,4,15,11) 122.7502 -DE/DX = 0.0 ! ! D39 D(5,4,15,11) 22.6807 -DE/DX = 0.0 ! ! D40 D(10,4,15,11) -79.3392 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 0.0572 -DE/DX = 0.0 ! ! D42 D(4,5,6,12) 102.5289 -DE/DX = 0.0 ! ! D43 D(4,5,6,13) -101.9751 -DE/DX = 0.0 ! ! D44 D(11,5,6,1) 102.0666 -DE/DX = 0.0 ! ! D45 D(11,5,6,12) -155.4617 -DE/DX = 0.0 ! ! D46 D(11,5,6,13) 0.0343 -DE/DX = 0.0 ! ! D47 D(14,5,6,1) -102.4287 -DE/DX = 0.0 ! ! D48 D(14,5,6,12) 0.043 -DE/DX = 0.0 ! ! D49 D(14,5,6,13) 155.539 -DE/DX = 0.0 ! ! D50 D(4,5,11,15) 22.858 -DE/DX = 0.0 ! ! D51 D(6,5,11,15) -90.2368 -DE/DX = 0.0 ! ! D52 D(14,5,11,15) 112.7841 -DE/DX = 0.0 ! ! D53 D(1,6,13,7) -22.8336 -DE/DX = 0.0 ! ! D54 D(5,6,13,7) 90.2892 -DE/DX = 0.0 ! ! D55 D(12,6,13,7) -112.7403 -DE/DX = 0.0 ! ! D56 D(1,7,13,6) 49.8658 -DE/DX = 0.0 ! ! 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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 Sat Mar 17 15:46:14 2018.