Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10021873/Gau-6565.inp" -scrdir="/home/scan-user-1/run/10021873/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 6566. 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: ES64L-G09RevD.01 24-Apr-2013 27-Oct-2016 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.2953141.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.50057 1.38886 -0.50938 H 0.12356 1.03803 -1.46463 H 0.46213 2.46474 -0.40252 C 1.3067 0.62079 0.28765 H 1.92242 1.08203 1.05972 C 1.19995 -0.79813 0.28469 H 1.73977 -1.35004 1.05372 C 0.2841 -1.43259 -0.51351 H 0.09229 -2.49325 -0.41466 H -0.02807 -1.02679 -1.47105 C -1.50989 -0.58624 0.25364 H -2.05449 -1.11281 -0.52047 H -1.36695 -1.15788 1.16314 C -1.41854 0.78185 0.25601 H -1.19186 1.3282 1.16318 H -1.8761 1.38049 -0.52109 Add virtual bond connecting atoms C11 and C8 Dist= 4.02D+00. Add virtual bond connecting atoms H12 and H10 Dist= 4.23D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.07D+00. Add virtual bond connecting atoms H16 and H2 Dist= 4.23D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0852 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3693 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1534 calculate D2E/DX2 analytically ! ! R5 R(2,16) 2.2374 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0899 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4229 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3706 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0824 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0858 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.1268 calculate D2E/DX2 analytically ! ! R13 R(10,12) 2.2399 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0831 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0837 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.3711 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.083 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0824 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3343 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.38 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 84.959 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.4157 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 102.3304 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 99.1868 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 83.6734 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 120.498 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 120.9278 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 117.7654 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 117.8027 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 120.8612 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 120.5024 calculate D2E/DX2 analytically ! ! A14 A(6,8,9) 121.2554 calculate D2E/DX2 analytically ! ! A15 A(6,8,10) 122.1872 calculate D2E/DX2 analytically ! ! A16 A(6,8,11) 99.7516 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 113.317 calculate D2E/DX2 analytically ! ! A18 A(9,8,11) 101.9784 calculate D2E/DX2 analytically ! ! A19 A(10,8,11) 85.806 calculate D2E/DX2 analytically ! ! A20 A(8,10,12) 82.6169 calculate D2E/DX2 analytically ! ! A21 A(8,11,12) 88.4447 calculate D2E/DX2 analytically ! ! A22 A(8,11,13) 88.9429 calculate D2E/DX2 analytically ! ! A23 A(8,11,14) 109.9678 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.1859 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 121.3201 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 121.0702 calculate D2E/DX2 analytically ! ! A27 A(10,12,11) 80.198 calculate D2E/DX2 analytically ! ! A28 A(1,14,11) 109.8777 calculate D2E/DX2 analytically ! ! A29 A(1,14,15) 88.2224 calculate D2E/DX2 analytically ! ! A30 A(1,14,16) 88.0314 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 121.2494 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 121.4953 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 114.2585 calculate D2E/DX2 analytically ! ! A34 A(2,16,14) 80.8113 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,16) -78.498 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,16) 120.4633 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,16) 22.7714 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 160.2333 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -30.2955 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 0.6963 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 170.1674 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,5) -109.9295 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,6) 59.5417 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,11) 70.1983 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) -167.0722 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -52.7189 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,11) -176.9878 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) -54.2582 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) 60.095 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,11) -51.8295 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) 70.9 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) -174.7467 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,14) -50.9892 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,7) -169.7985 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,8) -0.202 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,7) -0.0481 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,8) 169.5484 calculate D2E/DX2 analytically ! ! D24 D(4,6,8,9) -170.6695 calculate D2E/DX2 analytically ! ! D25 D(4,6,8,10) 31.0315 calculate D2E/DX2 analytically ! ! D26 D(4,6,8,11) -60.1426 calculate D2E/DX2 analytically ! ! D27 D(7,6,8,9) -1.3534 calculate D2E/DX2 analytically ! ! D28 D(7,6,8,10) -159.6523 calculate D2E/DX2 analytically ! ! D29 D(7,6,8,11) 109.1735 calculate D2E/DX2 analytically ! ! D30 D(6,8,10,12) -121.9078 calculate D2E/DX2 analytically ! ! D31 D(9,8,10,12) 78.2258 calculate D2E/DX2 analytically ! ! D32 D(11,8,10,12) -23.019 calculate D2E/DX2 analytically ! ! D33 D(6,8,11,12) 175.3099 calculate D2E/DX2 analytically ! ! D34 D(6,8,11,13) -70.4589 calculate D2E/DX2 analytically ! ! D35 D(6,8,11,14) 52.3941 calculate D2E/DX2 analytically ! ! D36 D(9,8,11,12) -59.6156 calculate D2E/DX2 analytically ! ! D37 D(9,8,11,13) 54.6156 calculate D2E/DX2 analytically ! ! D38 D(9,8,11,14) 177.4686 calculate D2E/DX2 analytically ! ! D39 D(10,8,11,12) 53.3486 calculate D2E/DX2 analytically ! ! D40 D(10,8,11,13) 167.5798 calculate D2E/DX2 analytically ! ! D41 D(10,8,11,14) -69.5672 calculate D2E/DX2 analytically ! ! D42 D(8,10,12,11) 50.998 calculate D2E/DX2 analytically ! ! D43 D(8,11,12,10) -23.1794 calculate D2E/DX2 analytically ! ! D44 D(13,11,12,10) -111.3212 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,10) 89.3631 calculate D2E/DX2 analytically ! ! D46 D(8,11,14,1) -0.2839 calculate D2E/DX2 analytically ! ! D47 D(8,11,14,15) -100.7007 calculate D2E/DX2 analytically ! ! D48 D(8,11,14,16) 100.0089 calculate D2E/DX2 analytically ! ! D49 D(12,11,14,1) -101.0781 calculate D2E/DX2 analytically ! ! D50 D(12,11,14,15) 158.5052 calculate D2E/DX2 analytically ! ! D51 D(12,11,14,16) -0.7852 calculate D2E/DX2 analytically ! ! D52 D(13,11,14,1) 101.0193 calculate D2E/DX2 analytically ! ! D53 D(13,11,14,15) 0.6026 calculate D2E/DX2 analytically ! ! D54 D(13,11,14,16) -158.6878 calculate D2E/DX2 analytically ! ! D55 D(1,14,16,2) 22.9192 calculate D2E/DX2 analytically ! ! D56 D(11,14,16,2) -89.2865 calculate D2E/DX2 analytically ! ! D57 D(15,14,16,2) 110.0799 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 0.500570 1.388861 -0.509378 2 1 0 0.123557 1.038026 -1.464633 3 1 0 0.462127 2.464738 -0.402517 4 6 0 1.306699 0.620785 0.287652 5 1 0 1.922418 1.082032 1.059719 6 6 0 1.199950 -0.798125 0.284687 7 1 0 1.739766 -1.350044 1.053716 8 6 0 0.284096 -1.432586 -0.513507 9 1 0 0.092292 -2.493247 -0.414655 10 1 0 -0.028068 -1.026788 -1.471047 11 6 0 -1.509888 -0.586235 0.253644 12 1 0 -2.054489 -1.112807 -0.520472 13 1 0 -1.366951 -1.157879 1.163136 14 6 0 -1.418542 0.781847 0.256013 15 1 0 -1.191856 1.328202 1.163180 16 1 0 -1.876098 1.380488 -0.521094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085236 0.000000 3 H 1.081854 1.810588 0.000000 4 C 1.369322 2.155091 2.142381 0.000000 5 H 2.139594 3.100031 2.486455 1.089929 0.000000 6 C 2.429522 2.755030 3.415100 1.422923 2.158153 7 H 3.388284 3.828458 4.278497 2.158372 2.438932 8 C 2.829742 2.652232 3.902967 2.429795 3.388575 9 H 3.904667 3.684199 4.971774 3.415438 4.278523 10 H 2.653229 2.070384 3.684128 2.754836 3.828354 11 C 2.919786 2.873820 3.691589 3.064509 3.900461 12 H 3.575862 3.203343 4.375625 3.867298 4.809377 13 H 3.573629 3.734807 4.349730 3.328441 3.980935 14 C 2.153435 2.324719 2.608199 2.730180 3.449358 15 H 2.380218 2.952950 2.545345 2.740395 3.125701 16 H 2.376712 2.237446 2.580108 3.370670 4.125139 6 7 8 9 10 6 C 0.000000 7 H 1.089689 0.000000 8 C 1.370563 2.140555 0.000000 9 H 2.142294 2.485397 1.082387 0.000000 10 H 2.154743 3.099058 1.085818 1.811340 0.000000 11 C 2.718287 3.432750 2.126784 2.578817 2.316125 12 H 3.367295 4.114696 2.360357 2.554502 2.239950 13 H 2.736800 3.114577 2.369082 2.530222 2.957822 14 C 3.058371 3.893096 2.897387 3.668604 2.861348 15 H 3.318697 3.972328 3.551290 4.329211 3.720152 16 H 3.854570 4.796906 3.546813 4.346460 3.180032 11 12 13 14 15 11 C 0.000000 12 H 1.083108 0.000000 13 H 1.083690 1.819142 0.000000 14 C 1.371130 2.144078 2.141978 0.000000 15 H 2.143238 3.088259 2.492239 1.082978 0.000000 16 H 2.145304 2.499669 3.088554 1.082416 1.818708 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 0.500569 -1.388861 0.509378 2 1 0 0.123557 -1.038026 1.464633 3 1 0 0.462126 -2.464738 0.402517 4 6 0 1.306699 -0.620785 -0.287652 5 1 0 1.922418 -1.082032 -1.059719 6 6 0 1.199950 0.798125 -0.284687 7 1 0 1.739766 1.350044 -1.053716 8 6 0 0.284096 1.432586 0.513507 9 1 0 0.092292 2.493247 0.414655 10 1 0 -0.028068 1.026788 1.471047 11 6 0 -1.509888 0.586235 -0.253644 12 1 0 -2.054489 1.112808 0.520472 13 1 0 -1.366951 1.157879 -1.163136 14 6 0 -1.418542 -0.781847 -0.256013 15 1 0 -1.191857 -1.328202 -1.163180 16 1 0 -1.876099 -1.380487 0.521094 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3842938 3.8478406 2.4444257 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.945939225569 -2.624567039880 0.962584877036 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.233488072772 -1.961584793942 2.767755214106 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 0.873291975579 -4.657679904390 0.760646852750 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.469302626198 -1.173114131467 -0.543583542658 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.632842693111 -2.044744931959 -2.002578728896 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 C6 Shell 6 SP 6 bf 12 - 15 2.267576921556 1.508237226175 -0.537980504674 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 16 - 16 3.287681584442 2.551212728693 -1.991234702921 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 C8 Shell 8 SP 6 bf 17 - 20 0.536863983578 2.707195190837 0.970387556239 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 H9 Shell 9 S 6 bf 21 - 21 0.174407453461 4.711554091281 0.783584348551 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 22 - 22 -0.053040676674 1.940348253036 2.779875917522 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 C11 Shell 11 SP 6 bf 23 - 26 -2.853274863031 1.107824436052 -0.479317736331 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 H12 Shell 12 S 6 bf 27 - 27 -3.882421355965 2.102901562577 0.983549498754 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 28 - 28 -2.583162808720 2.188074974034 -2.198008536381 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -2.680656586002 -1.477475914432 -0.483794497539 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.252282385950 -2.509937342855 -2.198091684331 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 -3.545312399269 -2.608743240191 0.984724908409 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 144.0053363161 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) = 0.112345257119 A.U. after 15 cycles NFock= 14 Conv=0.61D-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=1.65D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.02D-03 Max=3.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.46D-04 Max=5.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.13D-04 Max=1.02D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.77D-05 Max=1.39D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=2.15D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.03D-07 Max=5.31D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.18D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.24D-08 Max=1.32D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.36D-09 Max=1.98D-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 -- -1.05906 -0.95447 -0.92933 -0.80551 -0.75219 Alpha occ. eigenvalues -- -0.65764 -0.62006 -0.58873 -0.53273 -0.51342 Alpha occ. eigenvalues -- -0.50383 -0.46117 -0.45992 -0.43990 -0.42894 Alpha occ. eigenvalues -- -0.33033 -0.32702 Alpha virt. eigenvalues -- 0.01678 0.03307 0.09661 0.18199 0.19459 Alpha virt. eigenvalues -- 0.21002 0.21224 0.21645 0.21904 0.22377 Alpha virt. eigenvalues -- 0.22873 0.23568 0.23733 0.23948 0.24520 Alpha virt. eigenvalues -- 0.24533 0.24922 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05906 -0.95447 -0.92933 -0.80551 -0.75219 1 1 C 1S 0.34843 -0.11306 -0.46808 0.36666 0.03410 2 1PX 0.03328 -0.11255 -0.05399 -0.05627 0.15990 3 1PY 0.10205 -0.04978 0.00427 -0.09014 0.03569 4 1PZ -0.05862 0.04028 0.06004 0.12113 -0.05768 5 2 H 1S 0.16185 -0.01455 -0.17374 0.23564 -0.04381 6 3 H 1S 0.12038 -0.02685 -0.22390 0.21624 -0.01101 7 4 C 1S 0.41700 -0.31153 -0.28497 -0.27169 0.18399 8 1PX -0.09382 -0.00603 0.06866 -0.13347 0.02794 9 1PY 0.05755 -0.05931 0.21277 -0.21602 -0.11554 10 1PZ 0.06064 -0.01607 -0.06612 0.17937 0.00481 11 5 H 1S 0.13750 -0.12680 -0.13217 -0.18642 0.12005 12 6 C 1S 0.41838 -0.29361 0.29966 -0.27556 -0.17983 13 1PX -0.08533 -0.02155 -0.09828 -0.16380 -0.00615 14 1PY -0.07022 0.06993 0.19673 0.19021 -0.12037 15 1PZ 0.06063 -0.01164 0.06703 0.17952 -0.01131 16 7 H 1S 0.13808 -0.11874 0.13859 -0.18849 -0.11513 17 8 C 1S 0.35295 -0.08182 0.47238 0.36368 -0.04065 18 1PX 0.04744 -0.11810 0.05979 -0.07044 -0.16497 19 1PY -0.09543 0.03233 0.01244 0.08050 0.01306 20 1PZ -0.05928 0.03564 -0.06130 0.12301 0.05263 21 9 H 1S 0.12263 -0.01213 0.22518 0.21510 0.00918 22 10 H 1S 0.16364 -0.00319 0.17329 0.23517 0.03656 23 11 C 1S 0.28013 0.51071 0.09680 -0.12090 0.40805 24 1PX 0.05031 -0.03154 0.02796 0.04767 -0.05272 25 1PY -0.06014 -0.14690 0.09040 0.08865 0.27839 26 1PZ 0.01290 -0.00402 0.01120 0.06188 -0.00165 27 12 H 1S 0.11507 0.21122 0.07027 -0.01230 0.29022 28 13 H 1S 0.12048 0.19718 0.07344 -0.05449 0.27232 29 14 C 1S 0.27744 0.50333 -0.13180 -0.12920 -0.40771 30 1PX 0.04082 -0.05213 -0.03426 0.05816 0.01128 31 1PY 0.06799 0.14644 0.07481 -0.07585 0.28367 32 1PZ 0.01274 -0.00396 -0.00961 0.06055 0.00070 33 15 H 1S 0.11917 0.19192 -0.08721 -0.05906 -0.27241 34 16 H 1S 0.11375 0.20592 -0.08471 -0.01767 -0.29073 6 7 8 9 10 O O O O O Eigenvalues -- -0.65764 -0.62006 -0.58873 -0.53273 -0.51342 1 1 C 1S 0.24175 0.05946 -0.00744 -0.00456 0.02785 2 1PX -0.14381 0.04535 -0.07681 -0.24449 -0.01082 3 1PY -0.13323 -0.34379 -0.10860 -0.06335 -0.08727 4 1PZ 0.25060 -0.15835 0.15470 0.29826 0.14739 5 2 H 1S 0.24247 -0.15153 0.10368 0.23490 0.09551 6 3 H 1S 0.19124 0.26163 0.06195 0.03537 0.06179 7 4 C 1S -0.27858 0.00066 0.02371 -0.01735 -0.02171 8 1PX -0.08186 0.14846 0.19982 0.15305 0.15363 9 1PY 0.15483 -0.28992 0.05400 0.29788 -0.02682 10 1PZ 0.11797 -0.23152 -0.13737 -0.16944 -0.08020 11 5 H 1S -0.25611 0.24222 0.13900 0.05235 0.10413 12 6 C 1S 0.27903 -0.00229 0.02728 -0.01950 -0.01442 13 1PX 0.05775 0.10289 0.20793 0.19624 0.13029 14 1PY 0.16863 0.30831 -0.02068 -0.27169 0.04730 15 1PZ -0.12026 -0.22840 -0.13934 -0.17033 -0.05409 16 7 H 1S 0.25862 0.23920 0.14309 0.05069 0.08746 17 8 C 1S -0.24090 0.06244 -0.01039 -0.00431 0.03463 18 1PX 0.16004 -0.00695 -0.09101 -0.25136 -0.00851 19 1PY -0.10526 0.35000 0.09404 0.02948 0.02369 20 1PZ -0.25462 -0.15388 0.15447 0.29663 0.16365 21 9 H 1S -0.18776 0.26486 0.05969 0.03859 0.01871 22 10 H 1S -0.24488 -0.14935 0.10196 0.23247 0.12033 23 11 C 1S 0.14652 0.00936 -0.00325 -0.02236 0.01883 24 1PX -0.03578 -0.00917 -0.19970 0.10263 0.14429 25 1PY 0.09386 0.08716 0.03180 0.20959 -0.55012 26 1PZ -0.05166 -0.13766 0.42804 -0.21636 -0.03485 27 12 H 1S 0.07678 -0.02616 0.28195 -0.06816 -0.25563 28 13 H 1S 0.12781 0.11684 -0.24165 0.20012 -0.17181 29 14 C 1S -0.14536 0.01531 -0.00369 -0.02244 0.01665 30 1PX 0.02164 0.00167 -0.19230 0.13082 0.06764 31 1PY 0.09939 -0.09080 -0.05911 -0.19319 0.56485 32 1PZ 0.04326 -0.13833 0.42767 -0.21922 -0.04022 33 15 H 1S -0.12320 0.12071 -0.24163 0.20189 -0.16824 34 16 H 1S -0.08029 -0.02252 0.28106 -0.06918 -0.26003 11 12 13 14 15 O O O O O Eigenvalues -- -0.50383 -0.46117 -0.45992 -0.43990 -0.42894 1 1 C 1S 0.05301 0.04727 -0.01274 0.00655 -0.00636 2 1PX 0.05227 0.17265 0.27639 0.07948 -0.11193 3 1PY 0.48631 -0.01352 0.05496 -0.32165 0.05859 4 1PZ 0.11484 -0.25561 0.28131 -0.04639 0.22394 5 2 H 1S 0.18385 -0.19547 0.11881 -0.16306 0.17968 6 3 H 1S -0.34243 0.05340 -0.08091 0.27042 -0.06623 7 4 C 1S 0.05951 -0.06425 0.03534 0.04867 0.02043 8 1PX -0.13906 -0.19006 0.35109 -0.00220 0.13283 9 1PY -0.00813 -0.01853 -0.13403 0.40276 0.01295 10 1PZ 0.20950 0.25596 0.23430 0.18200 -0.13381 11 5 H 1S -0.13188 -0.26363 0.09474 -0.22341 0.15564 12 6 C 1S -0.06151 0.07361 0.01153 0.04795 -0.02058 13 1PX 0.15920 0.29338 0.23668 0.05532 -0.13520 14 1PY 0.02385 0.07297 0.16921 -0.39949 0.00071 15 1PZ -0.21190 -0.15281 0.31591 0.18637 0.13220 16 7 H 1S 0.14360 0.27720 -0.00723 -0.22856 -0.15186 17 8 C 1S -0.04925 -0.04898 0.00446 0.00687 0.00635 18 1PX -0.12003 -0.05625 0.32998 0.03759 0.10323 19 1PY 0.47946 -0.04148 -0.00336 0.33357 0.06984 20 1PZ -0.09159 0.33829 0.17740 -0.04777 -0.22389 21 9 H 1S 0.34591 -0.07738 -0.05964 0.27315 0.06141 22 10 H 1S -0.17079 0.22361 0.04660 -0.16668 -0.17853 23 11 C 1S -0.01866 0.00052 0.01427 0.00353 0.00164 24 1PX 0.00561 -0.16519 -0.28628 -0.15156 -0.16415 25 1PY -0.03852 -0.00564 0.02320 -0.10256 -0.01013 26 1PZ -0.04324 0.21940 -0.23608 -0.03966 0.38329 27 12 H 1S -0.04614 0.19752 -0.00982 -0.00343 0.29017 28 13 H 1S 0.01138 -0.17245 0.12639 -0.03180 -0.28473 29 14 C 1S 0.02122 0.00458 0.01360 0.00546 -0.00171 30 1PX 0.00462 0.05252 -0.31565 -0.16108 0.16280 31 1PY 0.03321 -0.00757 -0.06179 0.08116 0.01388 32 1PZ 0.03807 -0.29171 -0.13869 -0.04237 -0.38229 33 15 H 1S -0.03349 0.20797 0.05220 -0.02926 0.28335 34 16 H 1S 0.01433 -0.18882 0.05865 -0.00677 -0.28960 16 17 18 19 20 O O V V V Eigenvalues -- -0.33033 -0.32702 0.01678 0.03307 0.09661 1 1 C 1S -0.06894 -0.01141 -0.07134 0.01024 0.04187 2 1PX 0.43784 -0.20556 0.48325 0.09084 -0.34604 3 1PY -0.12473 0.02814 -0.10222 -0.00458 0.06653 4 1PZ 0.21651 -0.17132 0.28952 0.06117 -0.18273 5 2 H 1S -0.06022 -0.07181 0.00762 0.06795 -0.01524 6 3 H 1S 0.03909 -0.00974 0.00634 0.00079 0.02024 7 4 C 1S 0.00361 0.00499 -0.00434 -0.01720 0.05334 8 1PX 0.37504 0.14416 -0.23290 -0.34884 0.31049 9 1PY -0.01109 0.01537 0.03092 -0.01525 0.02141 10 1PZ 0.37279 0.08800 -0.20462 -0.28987 0.29463 11 5 H 1S -0.04749 0.01898 -0.03098 0.00733 -0.00344 12 6 C 1S 0.00372 0.00576 -0.00593 0.01682 -0.05409 13 1PX -0.01121 0.39604 -0.26890 0.31031 -0.31136 14 1PY -0.02219 0.06377 -0.06906 0.02608 -0.02526 15 1PZ -0.06605 0.37679 -0.24072 0.25699 -0.29827 16 7 H 1S 0.03573 -0.03471 -0.02953 -0.01219 0.00208 17 8 C 1S 0.01868 -0.07073 -0.07188 -0.02109 -0.04573 18 1PX -0.34603 0.29302 0.46520 -0.01557 0.34361 19 1PY -0.12661 0.14414 0.16936 0.00912 0.11938 20 1PZ -0.24209 0.12515 0.29158 -0.01395 0.18822 21 9 H 1S -0.02571 0.02953 0.00769 -0.00220 -0.02049 22 10 H 1S -0.04385 -0.08479 0.01860 -0.06789 0.01517 23 11 C 1S 0.01276 0.07880 0.03327 0.06645 0.05457 24 1PX 0.42242 0.30432 0.13870 0.50955 0.34654 25 1PY 0.05809 0.11492 0.04030 0.10098 0.07366 26 1PZ 0.18763 0.10775 0.06129 0.20821 0.14726 27 12 H 1S -0.03080 0.03631 0.04969 -0.03835 0.00264 28 13 H 1S -0.04701 0.06076 0.04233 -0.02767 0.00028 29 14 C 1S 0.06489 0.04108 0.04215 -0.05681 -0.05048 30 1PX 0.11577 0.52475 0.22983 -0.49268 -0.34593 31 1PY -0.06711 -0.02826 -0.02466 0.02560 0.02449 32 1PZ 0.01997 0.21600 0.09553 -0.19643 -0.14333 33 15 H 1S 0.07469 -0.01635 0.03643 0.03245 0.00102 34 16 H 1S 0.04396 -0.01278 0.04138 0.04305 -0.00121 21 22 23 24 25 V V V V V Eigenvalues -- 0.18199 0.19459 0.21002 0.21224 0.21645 1 1 C 1S 0.02667 -0.12412 -0.02243 -0.03579 0.14202 2 1PX 0.09544 -0.20666 -0.00691 0.00144 0.08080 3 1PY 0.21713 -0.08207 -0.04590 -0.00095 0.41808 4 1PZ -0.00948 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24 1PX -0.00128 0.00936 0.17385 -0.11025 0.00094 25 1PY 0.01523 0.00374 -0.01047 0.61838 0.02407 26 1PZ -0.00034 -0.00605 -0.40184 -0.02219 -0.05284 27 12 H 1S -0.00748 0.00535 0.41600 -0.19462 0.03001 28 13 H 1S -0.00179 -0.01117 -0.36755 -0.19238 -0.07239 29 14 C 1S 0.00812 0.00514 -0.02490 0.17370 0.01982 30 1PX -0.00102 0.00886 0.16598 0.02479 0.00532 31 1PY 0.01493 -0.00330 0.03236 0.62391 -0.01012 32 1PZ 0.00095 -0.00612 -0.39521 0.02197 -0.05058 33 15 H 1S 0.00176 -0.01203 -0.36329 0.18637 -0.06718 34 16 H 1S 0.00614 0.00514 0.40879 0.19047 0.03312 26 27 28 29 30 V V V V V Eigenvalues -- 0.21904 0.22377 0.22873 0.23568 0.23733 1 1 C 1S -0.20877 0.15799 0.40281 -0.01962 -0.20151 2 1PX -0.23899 -0.02522 -0.03987 -0.00731 0.02710 3 1PY -0.08273 0.13297 -0.12474 0.00310 0.37494 4 1PZ 0.34625 0.13078 0.13852 -0.01830 0.00083 5 2 H 1S -0.20561 -0.29905 -0.32560 0.01481 0.03864 6 3 H 1S 0.11776 0.02167 -0.37016 -0.00233 0.44747 7 4 C 1S 0.34256 -0.35251 -0.02131 -0.05950 -0.14405 8 1PX 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-0.40119 0.01344 28 13 H 1S -0.00168 0.02397 -0.10072 -0.24789 -0.01034 29 14 C 1S -0.00287 0.08152 0.09069 -0.48131 -0.03882 30 1PX 0.01752 -0.03236 -0.01106 0.12118 0.00347 31 1PY 0.00030 0.04395 -0.07113 -0.06492 -0.04278 32 1PZ 0.00086 0.01543 -0.01672 -0.07201 0.01840 33 15 H 1S 0.00285 -0.02116 -0.09883 0.23491 0.01669 34 16 H 1S 0.00447 -0.05156 -0.07130 0.39370 -0.00848 31 32 33 34 V V V V Eigenvalues -- 0.23948 0.24520 0.24533 0.24922 1 1 C 1S 0.10295 0.04313 0.07905 -0.32030 2 1PX 0.14507 -0.01394 -0.04034 0.03733 3 1PY -0.13905 0.02149 0.00170 -0.09609 4 1PZ -0.23618 0.02709 0.04279 -0.17071 5 2 H 1S 0.17613 -0.06264 -0.09917 0.39282 6 3 H 1S -0.21054 -0.00730 -0.05500 0.10430 7 4 C 1S -0.29764 -0.00556 0.01364 -0.05110 8 1PX -0.08054 0.02423 0.02496 -0.20163 9 1PY 0.24788 -0.01751 -0.00055 0.03613 10 1PZ 0.12516 -0.02227 -0.01278 0.26328 11 5 H 1S 0.39202 -0.02425 -0.03008 0.27691 12 6 C 1S -0.30742 0.01497 0.00927 0.05224 13 1PX -0.04394 0.00788 0.04202 0.19123 14 1PY 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0.03569 -0.02900 0.04553 1.07068 5 2 H 1S 0.55289 -0.29600 0.29212 0.69413 0.84924 6 3 H 1S 0.55319 -0.01508 -0.80942 -0.10400 -0.00617 7 4 C 1S 0.30421 0.31140 0.28439 -0.27361 0.00195 8 1PX -0.34038 0.29277 -0.32176 0.52902 0.02776 9 1PY -0.26950 -0.27887 -0.11263 0.22149 0.00854 10 1PZ 0.25940 0.63586 0.17628 0.09532 -0.00118 11 5 H 1S -0.01217 -0.01444 -0.00743 0.01980 0.08032 12 6 C 1S -0.00292 -0.00124 -0.01410 -0.00890 -0.01747 13 1PX -0.00706 0.00346 -0.01934 -0.01284 -0.03455 14 1PY 0.00746 0.02482 0.01726 -0.00089 0.01702 15 1PZ -0.01537 -0.01766 -0.00265 -0.01241 -0.02862 16 7 H 1S 0.03944 0.05396 0.03055 -0.01957 0.00773 17 8 C 1S -0.03169 0.04040 -0.02462 0.01623 0.00418 18 1PX 0.03436 -0.22130 0.04987 -0.12478 0.00109 19 1PY 0.02950 -0.08600 0.02331 -0.05109 -0.01602 20 1PZ 0.01501 -0.13102 0.03258 -0.11743 0.00278 21 9 H 1S 0.01282 -0.01362 0.00837 -0.00188 0.00025 22 10 H 1S 0.00429 -0.00188 0.01620 0.00262 0.04884 23 11 C 1S -0.00429 -0.00784 -0.00457 -0.01236 -0.00701 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0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86281 12 6 C 1S 0.00000 1.10123 13 1PX 0.00000 0.00000 1.00532 14 1PY 0.00000 0.00000 0.00000 0.99568 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05048 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86248 17 8 C 1S 0.00000 1.12372 18 1PX 0.00000 0.00000 0.98653 19 1PY 0.00000 0.00000 0.00000 1.09075 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06913 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86432 22 10 H 1S 0.00000 0.84951 23 11 C 1S 0.00000 0.00000 1.11829 24 1PX 0.00000 0.00000 0.00000 1.02440 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02391 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11609 27 12 H 1S 0.00000 0.86191 28 13 H 1S 0.00000 0.00000 0.85538 29 14 C 1S 0.00000 0.00000 0.00000 1.11870 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02368 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02588 32 1PZ 0.00000 1.11660 33 15 H 1S 0.00000 0.00000 0.85523 34 16 H 1S 0.00000 0.00000 0.00000 0.86202 Gross orbital populations: 1 1 1 C 1S 1.12377 2 1PX 0.99138 3 1PY 1.08924 4 1PZ 1.07068 5 2 H 1S 0.84924 6 3 H 1S 0.86390 7 4 C 1S 1.10099 8 1PX 1.01130 9 1PY 0.98726 10 1PZ 1.04817 11 5 H 1S 0.86281 12 6 C 1S 1.10123 13 1PX 1.00532 14 1PY 0.99568 15 1PZ 1.05048 16 7 H 1S 0.86248 17 8 C 1S 1.12372 18 1PX 0.98653 19 1PY 1.09075 20 1PZ 1.06913 21 9 H 1S 0.86432 22 10 H 1S 0.84951 23 11 C 1S 1.11829 24 1PX 1.02440 25 1PY 1.02391 26 1PZ 1.11609 27 12 H 1S 0.86191 28 13 H 1S 0.85538 29 14 C 1S 1.11870 30 1PX 1.02368 31 1PY 1.02588 32 1PZ 1.11660 33 15 H 1S 0.85523 34 16 H 1S 0.86202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.275074 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.849245 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.863897 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.147724 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862809 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.152712 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862478 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.270132 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.864324 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849507 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.282693 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861907 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.855378 0.000000 0.000000 0.000000 14 C 0.000000 4.284861 0.000000 0.000000 15 H 0.000000 0.000000 0.855234 0.000000 16 H 0.000000 0.000000 0.000000 0.862025 Mulliken charges: 1 1 C -0.275074 2 H 0.150755 3 H 0.136103 4 C -0.147724 5 H 0.137191 6 C -0.152712 7 H 0.137522 8 C -0.270132 9 H 0.135676 10 H 0.150493 11 C -0.282693 12 H 0.138093 13 H 0.144622 14 C -0.284861 15 H 0.144766 16 H 0.137975 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011783 4 C -0.010533 6 C -0.015190 8 C 0.016037 11 C 0.000022 14 C -0.002119 APT charges: 1 1 C -0.275074 2 H 0.150755 3 H 0.136103 4 C -0.147724 5 H 0.137191 6 C -0.152712 7 H 0.137522 8 C -0.270132 9 H 0.135676 10 H 0.150493 11 C -0.282693 12 H 0.138093 13 H 0.144622 14 C -0.284861 15 H 0.144766 16 H 0.137975 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.011783 4 C -0.010533 6 C -0.015190 8 C 0.016037 11 C 0.000022 14 C -0.002119 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4622 Y= -0.0152 Z= 0.1477 Tot= 0.4854 N-N= 1.440053363161D+02 E-N=-2.460275254985D+02 KE=-2.102994871973D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.059064 -1.075851 2 O -0.954465 -0.972513 3 O -0.929334 -0.942651 4 O -0.805514 -0.817570 5 O -0.752189 -0.777916 6 O -0.657645 -0.680591 7 O -0.620057 -0.613185 8 O -0.588734 -0.586593 9 O -0.532728 -0.500401 10 O -0.513417 -0.490415 11 O -0.503833 -0.504834 12 O -0.461166 -0.479798 13 O -0.459920 -0.452634 14 O -0.439896 -0.447591 15 O -0.428937 -0.458315 16 O -0.330331 -0.358993 17 O -0.327023 -0.355123 18 V 0.016784 -0.260933 19 V 0.033074 -0.253785 20 V 0.096610 -0.218626 21 V 0.181990 -0.171319 22 V 0.194595 -0.193312 23 V 0.210015 -0.237408 24 V 0.212235 -0.153732 25 V 0.216449 -0.205664 26 V 0.219035 -0.172963 27 V 0.223766 -0.244256 28 V 0.228734 -0.244841 29 V 0.235684 -0.243199 30 V 0.237328 -0.191793 31 V 0.239477 -0.205739 32 V 0.245204 -0.205301 33 V 0.245327 -0.224042 34 V 0.249221 -0.209143 Total kinetic energy from orbitals=-2.102994871973D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 48.114 -0.618 59.138 -9.758 -0.772 25.270 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 0.008456516 0.002714472 -0.003396444 2 1 -0.000005123 -0.000024307 0.000006412 3 1 0.000002902 -0.000015556 0.000001779 4 6 0.000001859 0.000008106 0.000022096 5 1 -0.000001114 -0.000013143 -0.000000895 6 6 -0.000011188 -0.000012164 -0.000028200 7 1 -0.000001679 0.000006529 0.000005137 8 6 0.008927282 -0.004212913 -0.003746418 9 1 0.000002802 0.000010443 -0.000028699 10 1 -0.000012740 0.000002977 -0.000017294 11 6 -0.008874289 0.004202961 0.003838466 12 1 -0.000011813 -0.000018515 -0.000017235 13 1 -0.000009705 0.000000453 -0.000013701 14 6 -0.008466801 -0.002627548 0.003378377 15 1 0.000004702 -0.000012135 -0.000000690 16 1 -0.000001611 -0.000009661 -0.000002690 ------------------------------------------------------------------- Cartesian Forces: Max 0.008927282 RMS 0.002897768 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007803804 RMS 0.001174940 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 --- -0.05736 0.00162 0.00649 0.00709 0.00957 Eigenvalues --- 0.01173 0.01220 0.01698 0.01886 0.02035 Eigenvalues --- 0.02119 0.02450 0.02510 0.02630 0.02889 Eigenvalues --- 0.03279 0.03795 0.03966 0.04064 0.04080 Eigenvalues --- 0.04400 0.04982 0.05607 0.05644 0.08449 Eigenvalues --- 0.10722 0.10920 0.12370 0.22361 0.22419 Eigenvalues --- 0.24393 0.24695 0.26445 0.26892 0.26931 Eigenvalues --- 0.27194 0.27363 0.27737 0.39371 0.57016 Eigenvalues --- 0.57392 0.65672 Eigenvectors required to have negative eigenvalues: R12 R4 D50 D54 D25 1 -0.54037 -0.53191 -0.16348 0.16321 0.15398 D5 D28 D4 R7 D44 1 -0.15175 0.13738 -0.13513 -0.13118 -0.12413 RFO step: Lambda0=1.950081898D-03 Lambda=-7.20071725D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01201240 RMS(Int)= 0.00036375 Iteration 2 RMS(Cart)= 0.00027255 RMS(Int)= 0.00021825 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00021825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05080 0.00001 0.00000 0.00020 0.00031 2.05111 R2 2.04441 -0.00002 0.00000 0.00011 0.00011 2.04452 R3 2.58764 0.00037 0.00000 0.01969 0.01972 2.60736 R4 4.06940 0.00718 0.00000 -0.07841 -0.07848 3.99092 R5 4.22816 0.00220 0.00000 0.06673 0.06672 4.29488 R6 2.05967 -0.00001 0.00000 -0.00046 -0.00046 2.05920 R7 2.68893 0.00066 0.00000 -0.02396 -0.02387 2.66507 R8 2.05921 0.00000 0.00000 -0.00022 -0.00022 2.05899 R9 2.58999 0.00029 0.00000 0.01854 0.01861 2.60860 R10 2.04542 -0.00001 0.00000 -0.00040 -0.00040 2.04501 R11 2.05190 -0.00001 0.00000 -0.00027 -0.00022 2.05168 R12 4.01904 0.00780 0.00000 -0.04586 -0.04591 3.97313 R13 4.23289 0.00243 0.00000 0.06568 0.06568 4.29857 R14 2.04678 -0.00019 0.00000 -0.00033 -0.00037 2.04641 R15 2.04788 -0.00001 0.00000 -0.00020 -0.00020 2.04768 R16 2.59106 -0.00064 0.00000 0.02101 0.02092 2.61198 R17 2.04653 -0.00001 0.00000 0.00050 0.00050 2.04703 R18 2.04547 -0.00022 0.00000 0.00026 0.00023 2.04569 A1 1.97806 -0.00005 0.00000 0.00074 0.00042 1.97848 A2 2.13593 0.00013 0.00000 -0.00967 -0.01070 2.12524 A3 1.48281 -0.00126 0.00000 0.04337 0.04357 1.52639 A4 2.11910 0.00005 0.00000 -0.00805 -0.00823 2.11088 A5 1.78600 -0.00013 0.00000 -0.00529 -0.00534 1.78067 A6 1.73114 0.00088 0.00000 0.01330 0.01346 1.74459 A7 1.46038 0.00143 0.00000 -0.04077 -0.04058 1.41979 A8 2.10309 -0.00009 0.00000 -0.00634 -0.00629 2.09680 A9 2.11059 0.00020 0.00000 -0.00477 -0.00488 2.10570 A10 2.05539 -0.00008 0.00000 0.01075 0.01081 2.06621 A11 2.05605 -0.00007 0.00000 0.01047 0.01051 2.06656 A12 2.10943 0.00016 0.00000 -0.00414 -0.00422 2.10520 A13 2.10316 -0.00007 0.00000 -0.00641 -0.00636 2.09680 A14 2.11631 0.00005 0.00000 -0.00654 -0.00665 2.10965 A15 2.13257 0.00022 0.00000 -0.00810 -0.00863 2.12394 A16 1.74099 0.00078 0.00000 0.00649 0.00660 1.74760 A17 1.97775 -0.00008 0.00000 0.00019 -0.00014 1.97762 A18 1.77986 -0.00003 0.00000 0.00100 0.00096 1.78082 A19 1.49760 -0.00138 0.00000 0.03408 0.03418 1.53178 A20 1.44194 0.00156 0.00000 -0.02938 -0.02932 1.41262 A21 1.54365 -0.00091 0.00000 0.02306 0.02315 1.56680 A22 1.55235 0.00059 0.00000 0.02629 0.02643 1.57878 A23 1.91930 -0.00037 0.00000 -0.00054 -0.00060 1.91870 A24 1.99292 0.00004 0.00000 0.00009 -0.00063 1.99229 A25 2.11744 0.00057 0.00000 -0.00830 -0.00851 2.10892 A26 2.11307 -0.00035 0.00000 -0.00899 -0.00935 2.10373 A27 1.39972 0.00113 0.00000 -0.01784 -0.01798 1.38174 A28 1.91773 -0.00033 0.00000 -0.00012 -0.00018 1.91754 A29 1.53977 0.00058 0.00000 0.03343 0.03366 1.57343 A30 1.53644 -0.00086 0.00000 0.02754 0.02764 1.56408 A31 2.11620 -0.00037 0.00000 -0.01044 -0.01101 2.10519 A32 2.12049 0.00053 0.00000 -0.00993 -0.01023 2.11026 A33 1.99419 0.00005 0.00000 0.00022 -0.00093 1.99326 A34 1.41042 0.00107 0.00000 -0.02399 -0.02410 1.38633 D1 -1.37005 0.00022 0.00000 -0.01489 -0.01501 -1.38506 D2 2.10248 -0.00021 0.00000 0.04067 0.04054 2.14302 D3 0.39744 -0.00045 0.00000 -0.00234 -0.00221 0.39523 D4 2.79660 0.00053 0.00000 -0.05879 -0.05865 2.73795 D5 -0.52876 0.00071 0.00000 -0.05997 -0.05979 -0.58855 D6 0.01215 0.00008 0.00000 -0.00039 -0.00048 0.01167 D7 2.96998 0.00026 0.00000 -0.00158 -0.00163 2.96835 D8 -1.91863 -0.00041 0.00000 -0.00009 -0.00007 -1.91871 D9 1.03920 -0.00023 0.00000 -0.00128 -0.00122 1.03798 D10 1.22519 0.00051 0.00000 -0.00558 -0.00537 1.21982 D11 -2.91596 0.00028 0.00000 -0.00319 -0.00318 -2.91914 D12 -0.92012 0.00035 0.00000 -0.00606 -0.00578 -0.92589 D13 -3.08902 0.00020 0.00000 0.00388 0.00395 -3.08507 D14 -0.94698 -0.00002 0.00000 0.00627 0.00614 -0.94085 D15 1.04886 0.00004 0.00000 0.00339 0.00354 1.05240 D16 -0.90460 0.00054 0.00000 -0.00163 -0.00174 -0.90633 D17 1.23744 0.00032 0.00000 0.00076 0.00045 1.23789 D18 -3.04991 0.00038 0.00000 -0.00212 -0.00214 -3.05205 D19 -0.88993 -0.00063 0.00000 0.02131 0.02146 -0.86847 D20 -2.96354 -0.00013 0.00000 0.00279 0.00278 -2.96076 D21 -0.00353 0.00000 0.00000 0.00164 0.00167 -0.00186 D22 -0.00084 0.00004 0.00000 -0.00007 -0.00006 -0.00090 D23 2.95918 0.00018 0.00000 -0.00122 -0.00117 2.95800 D24 -2.97875 -0.00016 0.00000 0.00549 0.00550 -2.97325 D25 0.54160 -0.00074 0.00000 0.05203 0.05192 0.59353 D26 -1.04969 0.00038 0.00000 0.00866 0.00863 -1.04106 D27 -0.02362 -0.00002 0.00000 0.00606 0.00612 -0.01750 D28 -2.78646 -0.00059 0.00000 0.05260 0.05254 -2.73392 D29 1.90544 0.00052 0.00000 0.00924 0.00925 1.91468 D30 -2.12769 0.00043 0.00000 -0.02422 -0.02417 -2.15186 D31 1.36530 -0.00012 0.00000 0.02014 0.02018 1.38548 D32 -0.40176 0.00050 0.00000 0.00457 0.00449 -0.39727 D33 3.05973 -0.00035 0.00000 -0.00209 -0.00216 3.05757 D34 -1.22974 -0.00030 0.00000 -0.00375 -0.00360 -1.23334 D35 0.91445 -0.00051 0.00000 -0.00256 -0.00257 0.91188 D36 -1.04049 -0.00001 0.00000 -0.00635 -0.00651 -1.04700 D37 0.95322 0.00004 0.00000 -0.00801 -0.00795 0.94528 D38 3.09741 -0.00017 0.00000 -0.00682 -0.00692 3.09050 D39 0.93111 -0.00037 0.00000 0.00065 0.00046 0.93157 D40 2.92482 -0.00032 0.00000 -0.00101 -0.00097 2.92385 D41 -1.21418 -0.00053 0.00000 0.00018 0.00006 -1.21412 D42 0.89008 0.00071 0.00000 -0.02029 -0.02026 0.86982 D43 -0.40456 0.00049 0.00000 0.00410 0.00424 -0.40032 D44 -1.94292 0.00025 0.00000 -0.03512 -0.03515 -1.97807 D45 1.55968 -0.00042 0.00000 0.01653 0.01650 1.57618 D46 -0.00496 0.00000 0.00000 0.00185 0.00187 -0.00309 D47 -1.75756 -0.00033 0.00000 -0.03532 -0.03518 -1.79274 D48 1.74548 -0.00106 0.00000 0.03190 0.03177 1.77726 D49 -1.76415 0.00114 0.00000 -0.02296 -0.02286 -1.78701 D50 2.76644 0.00080 0.00000 -0.06014 -0.05992 2.70652 D51 -0.01370 0.00008 0.00000 0.00708 0.00704 -0.00667 D52 1.76312 0.00033 0.00000 0.03037 0.03028 1.79340 D53 0.01052 -0.00001 0.00000 -0.00681 -0.00678 0.00374 D54 -2.76962 -0.00073 0.00000 0.06041 0.06018 -2.70945 D55 0.40002 -0.00045 0.00000 -0.00142 -0.00171 0.39831 D56 -1.55834 0.00038 0.00000 -0.01700 -0.01704 -1.57538 D57 1.92126 -0.00020 0.00000 0.04775 0.04772 1.96898 Item Value Threshold Converged? Maximum Force 0.007804 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.042314 0.001800 NO RMS Displacement 0.012049 0.001200 NO Predicted change in Energy= 6.367219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.481449 1.380369 -0.504221 2 1 0 0.144655 1.037540 -1.477429 3 1 0 0.442608 2.455657 -0.391154 4 6 0 1.308263 0.612857 0.290156 5 1 0 1.927138 1.085154 1.052613 6 6 0 1.206008 -0.793719 0.286264 7 1 0 1.750254 -1.355063 1.045116 8 6 0 0.275068 -1.428776 -0.510971 9 1 0 0.084964 -2.488940 -0.406023 10 1 0 -0.005676 -1.036185 -1.483496 11 6 0 -1.496466 -0.588532 0.248060 12 1 0 -2.063651 -1.104203 -0.516850 13 1 0 -1.379216 -1.150096 1.167327 14 6 0 -1.400715 0.790343 0.250413 15 1 0 -1.203863 1.328154 1.169880 16 1 0 -1.885236 1.382708 -0.515241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085402 0.000000 3 H 1.081915 1.811030 0.000000 4 C 1.379758 2.158402 2.146964 0.000000 5 H 2.144971 3.095259 2.483258 1.089684 0.000000 6 C 2.424151 2.755103 3.405895 1.410293 2.153482 7 H 3.390117 3.829586 4.277195 2.153608 2.446631 8 C 2.816723 2.652124 3.889891 2.424368 3.390276 9 H 3.890808 3.686127 4.957537 3.406211 4.277309 10 H 2.652547 2.079176 3.686073 2.755290 3.829844 11 C 2.890440 2.883522 3.665473 3.051494 3.894817 12 H 3.556795 3.222792 4.355427 3.869026 4.814862 13 H 3.558005 3.755352 4.330054 3.331663 3.992678 14 C 2.111905 2.331247 2.565681 2.715077 3.435847 15 H 2.376051 2.985164 2.533567 2.756147 3.142605 16 H 2.366711 2.272752 2.566218 3.382273 4.132904 6 7 8 9 10 6 C 0.000000 7 H 1.089572 0.000000 8 C 1.380409 2.145463 0.000000 9 H 2.147039 2.482875 1.082174 0.000000 10 H 2.158477 3.094972 1.085703 1.810983 0.000000 11 C 2.710522 3.429877 2.102492 2.557400 2.328333 12 H 3.381134 4.128988 2.361142 2.558579 2.274707 13 H 2.754389 3.138555 2.372973 2.532144 2.987717 14 C 3.050499 3.893960 2.883131 3.659487 2.879025 15 H 3.330256 3.992747 3.551501 4.326055 3.750488 16 H 3.864587 4.811121 3.545613 4.345488 3.212679 11 12 13 14 15 11 C 0.000000 12 H 1.082914 0.000000 13 H 1.083584 1.818519 0.000000 14 C 1.382198 2.148833 2.146276 0.000000 15 H 2.146871 3.082313 2.484447 1.083241 0.000000 16 H 2.149315 2.493303 3.082562 1.082535 1.818483 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 0.409797 -1.401690 0.508257 2 1 0 0.086797 -1.040948 1.479666 3 1 0 0.318392 -2.473955 0.396760 4 6 0 1.276319 -0.677286 -0.284276 5 1 0 1.873907 -1.180872 -1.043683 6 6 0 1.243531 0.732626 -0.283002 7 1 0 1.817535 1.265108 -1.040728 8 6 0 0.342159 1.414221 0.509769 9 1 0 0.204941 2.482280 0.402430 10 1 0 0.038881 1.037674 1.481873 11 6 0 -1.465894 0.660995 -0.254474 12 1 0 -2.009726 1.205358 0.507510 13 1 0 -1.317771 1.214464 -1.174194 14 6 0 -1.438242 -0.720927 -0.254276 15 1 0 -1.264823 -1.269418 -1.172151 16 1 0 -1.954149 -1.287324 0.510522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4067630 3.8783594 2.4620861 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 144.1248980246 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999697 0.000849 0.001820 0.024551 Ang= 2.82 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) = 0.112837094053 A.U. after 14 cycles NFock= 13 Conv=0.93D-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 -0.002582870 0.000506829 -0.000150049 2 1 0.000231981 0.000028672 -0.000261681 3 1 0.000100923 0.000066123 -0.000066159 4 6 0.000846440 -0.001788695 0.001057777 5 1 0.000142288 -0.000001488 -0.000105594 6 6 0.000978346 0.001584743 0.000961914 7 1 0.000134317 -0.000021600 -0.000100927 8 6 -0.002269028 -0.000179051 -0.000212048 9 1 0.000039037 -0.000035479 -0.000020888 10 1 0.000214531 -0.000051946 -0.000218022 11 6 0.001244236 -0.002430320 -0.000522378 12 1 -0.000291727 0.000011716 0.000011723 13 1 -0.000162734 -0.000009853 0.000102472 14 6 0.001907020 0.002245600 -0.000625167 15 1 -0.000183945 0.000032362 0.000141324 16 1 -0.000348815 0.000042387 0.000007703 ------------------------------------------------------------------- Cartesian Forces: Max 0.002582870 RMS 0.000901445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001940707 RMS 0.000346408 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 --- -0.07054 0.00164 0.00688 0.00715 0.00957 Eigenvalues --- 0.01174 0.01309 0.01698 0.01887 0.02034 Eigenvalues --- 0.02152 0.02474 0.02511 0.02660 0.02888 Eigenvalues --- 0.03279 0.03820 0.03964 0.04067 0.04095 Eigenvalues --- 0.04395 0.04992 0.05631 0.05715 0.08464 Eigenvalues --- 0.10720 0.10920 0.12369 0.22360 0.22416 Eigenvalues --- 0.24386 0.24684 0.26444 0.26892 0.26930 Eigenvalues --- 0.27190 0.27362 0.27737 0.39222 0.57014 Eigenvalues --- 0.57388 0.65474 Eigenvectors required to have negative eigenvalues: R4 R12 D54 D50 D5 1 -0.53463 -0.53079 0.16304 -0.16291 -0.15176 D25 D4 D28 R7 R16 1 0.15122 -0.13933 0.13916 -0.13811 0.13106 RFO step: Lambda0=7.957209503D-05 Lambda=-2.32800760D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00254520 RMS(Int)= 0.00000884 Iteration 2 RMS(Cart)= 0.00000716 RMS(Int)= 0.00000601 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05111 0.00012 0.00000 0.00018 0.00018 2.05129 R2 2.04452 0.00006 0.00000 -0.00009 -0.00009 2.04443 R3 2.60736 0.00172 0.00000 -0.00040 -0.00040 2.60697 R4 3.99092 -0.00113 0.00000 0.01056 0.01055 4.00148 R5 4.29488 -0.00018 0.00000 0.00194 0.00194 4.29682 R6 2.05920 0.00001 0.00000 0.00004 0.00004 2.05924 R7 2.66507 -0.00080 0.00000 0.00176 0.00176 2.66683 R8 2.05899 0.00001 0.00000 0.00018 0.00018 2.05917 R9 2.60860 0.00156 0.00000 -0.00120 -0.00120 2.60739 R10 2.04501 0.00003 0.00000 -0.00043 -0.00043 2.04458 R11 2.05168 0.00009 0.00000 -0.00018 -0.00017 2.05151 R12 3.97313 -0.00100 0.00000 0.02187 0.02187 3.99500 R13 4.29857 -0.00014 0.00000 -0.00039 -0.00039 4.29818 R14 2.04641 0.00013 0.00000 -0.00009 -0.00009 2.04632 R15 2.04768 0.00007 0.00000 -0.00039 -0.00039 2.04729 R16 2.61198 0.00194 0.00000 -0.00107 -0.00107 2.61090 R17 2.04703 0.00010 0.00000 0.00005 0.00005 2.04708 R18 2.04569 0.00018 0.00000 0.00038 0.00038 2.04608 A1 1.97848 -0.00002 0.00000 0.00025 0.00025 1.97873 A2 2.12524 -0.00008 0.00000 0.00047 0.00047 2.12571 A3 1.52639 0.00023 0.00000 -0.00341 -0.00341 1.52298 A4 2.11088 0.00003 0.00000 0.00060 0.00060 2.11148 A5 1.78067 0.00006 0.00000 0.00134 0.00134 1.78201 A6 1.74459 -0.00009 0.00000 -0.00137 -0.00137 1.74323 A7 1.41979 -0.00024 0.00000 0.00287 0.00287 1.42267 A8 2.09680 -0.00001 0.00000 0.00005 0.00005 2.09685 A9 2.10570 0.00006 0.00000 0.00152 0.00151 2.10722 A10 2.06621 -0.00004 0.00000 -0.00102 -0.00102 2.06519 A11 2.06656 -0.00005 0.00000 -0.00124 -0.00125 2.06531 A12 2.10520 0.00007 0.00000 0.00185 0.00184 2.10705 A13 2.09680 -0.00001 0.00000 0.00005 0.00005 2.09685 A14 2.10965 0.00003 0.00000 0.00148 0.00148 2.11113 A15 2.12394 -0.00007 0.00000 0.00128 0.00125 2.12519 A16 1.74760 -0.00009 0.00000 -0.00330 -0.00330 1.74430 A17 1.97762 -0.00001 0.00000 0.00094 0.00093 1.97854 A18 1.78082 0.00004 0.00000 0.00083 0.00083 1.78166 A19 1.53178 0.00020 0.00000 -0.00683 -0.00682 1.52495 A20 1.41262 -0.00021 0.00000 0.00731 0.00732 1.41993 A21 1.56680 0.00018 0.00000 -0.00303 -0.00303 1.56377 A22 1.57878 0.00000 0.00000 -0.00646 -0.00645 1.57233 A23 1.91870 -0.00002 0.00000 -0.00066 -0.00066 1.91803 A24 1.99229 0.00000 0.00000 0.00101 0.00098 1.99327 A25 2.10892 -0.00007 0.00000 0.00111 0.00111 2.11003 A26 2.10373 0.00001 0.00000 0.00205 0.00203 2.10575 A27 1.38174 -0.00020 0.00000 0.00356 0.00356 1.38531 A28 1.91754 0.00001 0.00000 0.00028 0.00028 1.91782 A29 1.57343 0.00001 0.00000 -0.00300 -0.00299 1.57044 A30 1.56408 0.00018 0.00000 -0.00119 -0.00119 1.56289 A31 2.10519 -0.00001 0.00000 0.00102 0.00102 2.10621 A32 2.11026 -0.00008 0.00000 0.00019 0.00019 2.11045 A33 1.99326 0.00000 0.00000 0.00034 0.00033 1.99359 A34 1.38633 -0.00021 0.00000 0.00064 0.00064 1.38697 D1 -1.38506 -0.00009 0.00000 0.00006 0.00006 -1.38500 D2 2.14302 0.00010 0.00000 -0.00364 -0.00364 2.13939 D3 0.39523 0.00008 0.00000 0.00006 0.00006 0.39529 D4 2.73795 -0.00022 0.00000 0.00347 0.00347 2.74142 D5 -0.58855 -0.00015 0.00000 0.00685 0.00686 -0.58170 D6 0.01167 0.00001 0.00000 -0.00043 -0.00043 0.01124 D7 2.96835 0.00008 0.00000 0.00296 0.00296 2.97131 D8 -1.91871 -0.00002 0.00000 -0.00137 -0.00137 -1.92007 D9 1.03798 0.00005 0.00000 0.00202 0.00202 1.04000 D10 1.21982 -0.00003 0.00000 -0.00137 -0.00137 1.21845 D11 -2.91914 -0.00002 0.00000 -0.00149 -0.00148 -2.92063 D12 -0.92589 -0.00002 0.00000 -0.00113 -0.00113 -0.92702 D13 -3.08507 0.00001 0.00000 -0.00179 -0.00178 -3.08685 D14 -0.94085 0.00001 0.00000 -0.00190 -0.00190 -0.94275 D15 1.05240 0.00001 0.00000 -0.00154 -0.00154 1.05086 D16 -0.90633 0.00002 0.00000 -0.00117 -0.00117 -0.90750 D17 1.23789 0.00003 0.00000 -0.00128 -0.00128 1.23661 D18 -3.05205 0.00003 0.00000 -0.00092 -0.00092 -3.05297 D19 -0.86847 0.00016 0.00000 -0.00275 -0.00275 -0.87122 D20 -2.96076 -0.00006 0.00000 -0.00275 -0.00276 -2.96351 D21 -0.00186 0.00001 0.00000 0.00130 0.00130 -0.00056 D22 -0.00090 0.00001 0.00000 0.00068 0.00068 -0.00022 D23 2.95800 0.00008 0.00000 0.00473 0.00473 2.96274 D24 -2.97325 -0.00003 0.00000 0.00037 0.00037 -2.97288 D25 0.59353 0.00013 0.00000 -0.01028 -0.01028 0.58324 D26 -1.04106 -0.00004 0.00000 -0.00031 -0.00032 -1.04138 D27 -0.01750 0.00003 0.00000 0.00436 0.00437 -0.01314 D28 -2.73392 0.00020 0.00000 -0.00628 -0.00629 -2.74020 D29 1.91468 0.00003 0.00000 0.00368 0.00368 1.91836 D30 -2.15186 -0.00007 0.00000 0.00920 0.00919 -2.14266 D31 1.38548 0.00007 0.00000 -0.00083 -0.00084 1.38464 D32 -0.39727 -0.00006 0.00000 0.00117 0.00116 -0.39611 D33 3.05757 -0.00002 0.00000 -0.00240 -0.00239 3.05518 D34 -1.23334 -0.00002 0.00000 -0.00140 -0.00140 -1.23474 D35 0.91188 -0.00001 0.00000 -0.00215 -0.00215 0.90973 D36 -1.04700 -0.00001 0.00000 -0.00175 -0.00175 -1.04875 D37 0.94528 -0.00001 0.00000 -0.00075 -0.00075 0.94452 D38 3.09050 0.00000 0.00000 -0.00151 -0.00151 3.08899 D39 0.93157 0.00002 0.00000 -0.00222 -0.00223 0.92935 D40 2.92385 0.00002 0.00000 -0.00123 -0.00123 2.92262 D41 -1.21412 0.00003 0.00000 -0.00198 -0.00198 -1.21610 D42 0.86982 -0.00015 0.00000 0.00215 0.00214 0.87196 D43 -0.40032 -0.00006 0.00000 0.00110 0.00111 -0.39921 D44 -1.97807 -0.00014 0.00000 0.00953 0.00954 -1.96853 D45 1.57618 0.00002 0.00000 -0.00138 -0.00137 1.57481 D46 -0.00309 0.00001 0.00000 0.00187 0.00186 -0.00122 D47 -1.79274 -0.00001 0.00000 0.00495 0.00495 -1.78779 D48 1.77726 0.00021 0.00000 0.00064 0.00064 1.77789 D49 -1.78701 -0.00016 0.00000 0.00561 0.00561 -1.78140 D50 2.70652 -0.00018 0.00000 0.00869 0.00870 2.71522 D51 -0.00667 0.00003 0.00000 0.00438 0.00438 -0.00228 D52 1.79340 0.00000 0.00000 -0.00573 -0.00574 1.78766 D53 0.00374 -0.00002 0.00000 -0.00265 -0.00265 0.00109 D54 -2.70945 0.00020 0.00000 -0.00696 -0.00696 -2.71641 D55 0.39831 0.00007 0.00000 0.00009 0.00009 0.39840 D56 -1.57538 -0.00004 0.00000 0.00048 0.00048 -1.57490 D57 1.96898 0.00017 0.00000 -0.00373 -0.00373 1.96524 Item Value Threshold Converged? Maximum Force 0.001941 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.010519 0.001800 NO RMS Displacement 0.002546 0.001200 NO Predicted change in Energy= 2.818461D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483047 1.381455 -0.504880 2 1 0 0.142777 1.037285 -1.476512 3 1 0 0.446017 2.456924 -0.393377 4 6 0 1.307742 0.613078 0.290497 5 1 0 1.927620 1.084803 1.052520 6 6 0 1.206396 -0.794499 0.286719 7 1 0 1.752110 -1.354327 1.045768 8 6 0 0.279765 -1.432412 -0.512155 9 1 0 0.090207 -2.492433 -0.407132 10 1 0 -0.006429 -1.037949 -1.482231 11 6 0 -1.502033 -0.586746 0.248969 12 1 0 -2.065625 -1.102544 -0.518439 13 1 0 -1.380274 -1.151118 1.165683 14 6 0 -1.404458 0.791431 0.252061 15 1 0 -1.203727 1.329226 1.170727 16 1 0 -1.887553 1.385094 -0.513773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085498 0.000000 3 H 1.081868 1.811219 0.000000 4 C 1.379547 2.158568 2.147096 0.000000 5 H 2.144829 3.095792 2.483642 1.089703 0.000000 6 C 2.425827 2.756030 3.407705 1.411226 2.153693 7 H 3.391097 3.830361 4.278160 2.153737 2.445446 8 C 2.821209 2.654835 3.894699 2.425905 3.391165 9 H 3.894982 3.688528 4.962149 3.407826 4.278234 10 H 2.654866 2.080598 3.688421 2.755993 3.830350 11 C 2.895279 2.884469 3.670345 3.055509 3.899011 12 H 3.558955 3.220840 4.358188 3.870057 4.816472 13 H 3.560431 3.753663 4.334048 3.332232 3.994285 14 C 2.117490 2.332884 2.571910 2.718330 3.439411 15 H 2.378149 2.984323 2.537673 2.755930 3.143096 16 H 2.370619 2.273781 2.570772 3.384194 4.135093 6 7 8 9 10 6 C 0.000000 7 H 1.089664 0.000000 8 C 1.379774 2.144999 0.000000 9 H 2.147157 2.483571 1.081946 0.000000 10 H 2.158563 3.095696 1.085612 1.811270 0.000000 11 C 2.716647 3.437080 2.114064 2.568528 2.331838 12 H 3.383680 4.133430 2.368482 2.567449 2.274501 13 H 2.755107 3.141258 2.376973 2.536767 2.985248 14 C 3.054985 3.898484 2.892423 3.667740 2.882514 15 H 3.331722 3.994252 3.558017 4.332318 3.751696 16 H 3.868324 4.814951 3.554660 4.354092 3.216780 11 12 13 14 15 11 C 0.000000 12 H 1.082866 0.000000 13 H 1.083377 1.818883 0.000000 14 C 1.381630 2.148942 2.146808 0.000000 15 H 2.146992 3.083773 2.486624 1.083266 0.000000 16 H 2.149082 2.494007 3.083874 1.082737 1.818868 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 0.393198 -1.408079 0.509386 2 1 0 0.072699 -1.040976 1.479345 3 1 0 0.288996 -2.479355 0.400090 4 6 0 1.266573 -0.694842 -0.285385 5 1 0 1.857575 -1.206319 -1.044700 6 6 0 1.253806 0.716326 -0.284904 7 1 0 1.835561 1.239028 -1.043662 8 6 0 0.366998 1.413009 0.510068 9 1 0 0.244651 2.482595 0.402254 10 1 0 0.054089 1.039539 1.480203 11 6 0 -1.462411 0.679132 -0.254098 12 1 0 -1.994486 1.231073 0.510661 13 1 0 -1.303081 1.232624 -1.171686 14 6 0 -1.451566 -0.702455 -0.253967 15 1 0 -1.282625 -1.253917 -1.170926 16 1 0 -1.972967 -1.262841 0.511819 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3981467 3.8647388 2.4547193 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 144.0381744042 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000260 -0.000573 0.006745 Ang= 0.78 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) = 0.112859725937 A.U. after 14 cycles NFock= 13 Conv=0.21D-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 0.000327135 -0.000060574 0.000002162 2 1 0.000003226 -0.000004941 0.000004537 3 1 -0.000014307 -0.000005789 0.000011364 4 6 -0.000087622 0.000286015 -0.000119838 5 1 -0.000016109 0.000001654 0.000012464 6 6 -0.000160467 -0.000296719 -0.000157982 7 1 -0.000016013 -0.000000483 0.000011839 8 6 0.000449594 0.000004789 -0.000013759 9 1 -0.000017158 0.000015295 0.000019076 10 1 0.000004489 -0.000002651 0.000017249 11 6 -0.000291932 0.000371410 0.000128245 12 1 0.000026346 -0.000000465 0.000010435 13 1 0.000012238 0.000003403 -0.000019424 14 6 -0.000245359 -0.000310637 0.000098496 15 1 0.000013625 -0.000003686 -0.000013372 16 1 0.000012313 0.000003378 0.000008509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449594 RMS 0.000141867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263399 RMS 0.000054357 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 --- -0.08373 0.00190 0.00682 0.00716 0.00957 Eigenvalues --- 0.01173 0.01281 0.01709 0.01890 0.02034 Eigenvalues --- 0.02190 0.02495 0.02508 0.02651 0.02884 Eigenvalues --- 0.03278 0.03837 0.03964 0.04069 0.04133 Eigenvalues --- 0.04396 0.04990 0.05632 0.05750 0.08484 Eigenvalues --- 0.10721 0.10920 0.12369 0.22360 0.22417 Eigenvalues --- 0.24388 0.24686 0.26444 0.26892 0.26931 Eigenvalues --- 0.27192 0.27362 0.27737 0.39224 0.57010 Eigenvalues --- 0.57389 0.65449 Eigenvectors required to have negative eigenvalues: R12 R4 D50 D54 D25 1 -0.54758 -0.52391 -0.16050 0.15699 0.14897 R7 D5 R16 D28 D4 1 -0.14586 -0.14382 0.13888 0.13632 -0.13116 RFO step: Lambda0=2.070112796D-06 Lambda=-1.01177628D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062393 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05129 -0.00001 0.00000 0.00007 0.00007 2.05137 R2 2.04443 0.00000 0.00000 0.00007 0.00007 2.04450 R3 2.60697 -0.00020 0.00000 0.00033 0.00033 2.60730 R4 4.00148 0.00018 0.00000 -0.00407 -0.00407 3.99741 R5 4.29682 0.00005 0.00000 0.00258 0.00258 4.29940 R6 2.05924 0.00000 0.00000 -0.00005 -0.00005 2.05919 R7 2.66683 0.00017 0.00000 -0.00022 -0.00021 2.66662 R8 2.05917 0.00000 0.00000 -0.00001 -0.00001 2.05916 R9 2.60739 -0.00025 0.00000 0.00007 0.00007 2.60747 R10 2.04458 -0.00001 0.00000 -0.00002 -0.00002 2.04456 R11 2.05151 -0.00002 0.00000 -0.00006 -0.00006 2.05145 R12 3.99500 0.00024 0.00000 0.00000 0.00000 3.99500 R13 4.29818 0.00007 0.00000 0.00179 0.00179 4.29997 R14 2.04632 -0.00003 0.00000 -0.00009 -0.00009 2.04623 R15 2.04729 -0.00002 0.00000 -0.00005 -0.00005 2.04724 R16 2.61090 -0.00026 0.00000 0.00024 0.00024 2.61114 R17 2.04708 -0.00001 0.00000 0.00008 0.00008 2.04715 R18 2.04608 -0.00002 0.00000 0.00006 0.00006 2.04613 A1 1.97873 0.00000 0.00000 -0.00005 -0.00005 1.97867 A2 2.12571 0.00001 0.00000 -0.00041 -0.00041 2.12529 A3 1.52298 -0.00003 0.00000 0.00202 0.00202 1.52501 A4 2.11148 0.00000 0.00000 -0.00027 -0.00027 2.11121 A5 1.78201 -0.00001 0.00000 -0.00070 -0.00070 1.78131 A6 1.74323 0.00002 0.00000 0.00061 0.00061 1.74383 A7 1.42267 0.00003 0.00000 -0.00220 -0.00220 1.42046 A8 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A9 2.10722 -0.00001 0.00000 -0.00035 -0.00035 2.10686 A10 2.06519 0.00001 0.00000 0.00024 0.00024 2.06543 A11 2.06531 0.00001 0.00000 0.00017 0.00017 2.06548 A12 2.10705 -0.00001 0.00000 -0.00025 -0.00025 2.10680 A13 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A14 2.11113 -0.00001 0.00000 -0.00007 -0.00007 2.11106 A15 2.12519 0.00002 0.00000 -0.00007 -0.00007 2.12511 A16 1.74430 0.00002 0.00000 -0.00009 -0.00009 1.74421 A17 1.97854 0.00000 0.00000 0.00003 0.00003 1.97857 A18 1.78166 -0.00001 0.00000 -0.00034 -0.00034 1.78132 A19 1.52495 -0.00004 0.00000 0.00076 0.00076 1.52571 A20 1.41993 0.00004 0.00000 -0.00050 -0.00050 1.41943 A21 1.56377 -0.00003 0.00000 0.00035 0.00035 1.56412 A22 1.57233 0.00001 0.00000 0.00015 0.00015 1.57248 A23 1.91803 0.00000 0.00000 -0.00008 -0.00008 1.91796 A24 1.99327 0.00000 0.00000 -0.00008 -0.00008 1.99319 A25 2.11003 0.00001 0.00000 0.00002 0.00002 2.11005 A26 2.10575 0.00000 0.00000 -0.00011 -0.00011 2.10564 A27 1.38531 0.00004 0.00000 -0.00009 -0.00009 1.38521 A28 1.91782 0.00000 0.00000 0.00002 0.00002 1.91784 A29 1.57044 0.00001 0.00000 0.00131 0.00131 1.57175 A30 1.56289 -0.00003 0.00000 0.00089 0.00089 1.56378 A31 2.10621 0.00000 0.00000 -0.00038 -0.00038 2.10583 A32 2.11045 0.00001 0.00000 -0.00023 -0.00023 2.11022 A33 1.99359 0.00000 0.00000 -0.00027 -0.00027 1.99332 A34 1.38697 0.00003 0.00000 -0.00108 -0.00108 1.38589 D1 -1.38500 0.00002 0.00000 0.00011 0.00011 -1.38489 D2 2.13939 0.00000 0.00000 0.00217 0.00217 2.14156 D3 0.39529 -0.00001 0.00000 0.00022 0.00022 0.39551 D4 2.74142 0.00002 0.00000 -0.00159 -0.00159 2.73982 D5 -0.58170 0.00001 0.00000 -0.00225 -0.00225 -0.58395 D6 0.01124 0.00000 0.00000 0.00057 0.00057 0.01182 D7 2.97131 -0.00001 0.00000 -0.00009 -0.00009 2.97123 D8 -1.92007 0.00001 0.00000 0.00112 0.00112 -1.91895 D9 1.04000 0.00000 0.00000 0.00046 0.00046 1.04046 D10 1.21845 0.00001 0.00000 -0.00089 -0.00089 1.21757 D11 -2.92063 0.00001 0.00000 -0.00074 -0.00074 -2.92137 D12 -0.92702 0.00001 0.00000 -0.00102 -0.00102 -0.92804 D13 -3.08685 0.00000 0.00000 -0.00054 -0.00054 -3.08739 D14 -0.94275 0.00000 0.00000 -0.00039 -0.00039 -0.94314 D15 1.05086 0.00000 0.00000 -0.00068 -0.00068 1.05018 D16 -0.90750 0.00000 0.00000 -0.00086 -0.00086 -0.90835 D17 1.23661 0.00000 0.00000 -0.00070 -0.00071 1.23590 D18 -3.05297 0.00000 0.00000 -0.00099 -0.00099 -3.05396 D19 -0.87122 -0.00002 0.00000 0.00025 0.00026 -0.87096 D20 -2.96351 0.00001 0.00000 0.00076 0.00076 -2.96276 D21 -0.00056 0.00000 0.00000 0.00030 0.00030 -0.00026 D22 -0.00022 0.00000 0.00000 0.00009 0.00009 -0.00013 D23 2.96274 -0.00001 0.00000 -0.00037 -0.00037 2.96236 D24 -2.97288 0.00002 0.00000 0.00097 0.00097 -2.97190 D25 0.58324 -0.00001 0.00000 0.00130 0.00130 0.58454 D26 -1.04138 0.00002 0.00000 0.00047 0.00047 -1.04091 D27 -0.01314 0.00001 0.00000 0.00052 0.00052 -0.01261 D28 -2.74020 -0.00003 0.00000 0.00085 0.00085 -2.73936 D29 1.91836 0.00000 0.00000 0.00001 0.00001 1.91837 D30 -2.14266 0.00002 0.00000 -0.00010 -0.00010 -2.14276 D31 1.38464 -0.00001 0.00000 0.00022 0.00022 1.38487 D32 -0.39611 0.00002 0.00000 0.00026 0.00026 -0.39585 D33 3.05518 0.00001 0.00000 -0.00027 -0.00027 3.05491 D34 -1.23474 0.00001 0.00000 -0.00035 -0.00035 -1.23509 D35 0.90973 0.00001 0.00000 -0.00043 -0.00043 0.90930 D36 -1.04875 0.00000 0.00000 -0.00050 -0.00050 -1.04925 D37 0.94452 0.00000 0.00000 -0.00058 -0.00058 0.94394 D38 3.08899 0.00000 0.00000 -0.00066 -0.00066 3.08833 D39 0.92935 -0.00001 0.00000 -0.00032 -0.00032 0.92902 D40 2.92262 -0.00001 0.00000 -0.00040 -0.00040 2.92221 D41 -1.21610 -0.00001 0.00000 -0.00048 -0.00048 -1.21658 D42 0.87196 0.00003 0.00000 -0.00063 -0.00063 0.87133 D43 -0.39921 0.00002 0.00000 0.00027 0.00027 -0.39894 D44 -1.96853 0.00002 0.00000 -0.00005 -0.00005 -1.96858 D45 1.57481 0.00000 0.00000 0.00041 0.00041 1.57522 D46 -0.00122 0.00000 0.00000 0.00069 0.00069 -0.00053 D47 -1.78779 -0.00001 0.00000 -0.00079 -0.00079 -1.78858 D48 1.77789 -0.00003 0.00000 0.00172 0.00172 1.77961 D49 -1.78140 0.00004 0.00000 0.00029 0.00029 -1.78111 D50 2.71522 0.00003 0.00000 -0.00119 -0.00119 2.71403 D51 -0.00228 0.00001 0.00000 0.00131 0.00131 -0.00097 D52 1.78766 0.00001 0.00000 0.00077 0.00077 1.78842 D53 0.00109 0.00000 0.00000 -0.00071 -0.00071 0.00038 D54 -2.71641 -0.00002 0.00000 0.00179 0.00179 -2.71462 D55 0.39840 -0.00001 0.00000 0.00021 0.00021 0.39861 D56 -1.57490 0.00000 0.00000 -0.00033 -0.00033 -1.57523 D57 1.96524 -0.00002 0.00000 0.00205 0.00205 1.96729 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.002837 0.001800 NO RMS Displacement 0.000624 0.001200 YES Predicted change in Energy= 5.291924D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.481969 1.380751 -0.504825 2 1 0 0.143351 1.036667 -1.477108 3 1 0 0.444516 2.456234 -0.393249 4 6 0 1.307554 0.612904 0.290444 5 1 0 1.927029 1.085048 1.052498 6 6 0 1.206645 -0.794590 0.286656 7 1 0 1.752212 -1.354393 1.045826 8 6 0 0.279974 -1.432485 -0.512251 9 1 0 0.089962 -2.492367 -0.406739 10 1 0 -0.005439 -1.038460 -1.482697 11 6 0 -1.501674 -0.586353 0.248707 12 1 0 -2.065611 -1.101725 -0.518668 13 1 0 -1.380400 -1.150848 1.165381 14 6 0 -1.403496 0.791907 0.252106 15 1 0 -1.203419 1.329137 1.171293 16 1 0 -1.887591 1.385840 -0.512930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085536 0.000000 3 H 1.081904 1.811249 0.000000 4 C 1.379722 2.158515 2.147123 0.000000 5 H 2.144969 3.095602 2.483581 1.089676 0.000000 6 C 2.425635 2.755896 3.407487 1.411112 2.153719 7 H 3.391025 3.830248 4.278070 2.153736 2.445706 8 C 2.820488 2.654492 3.894017 2.425667 3.391047 9 H 3.894141 3.688174 4.961305 3.407536 4.278093 10 H 2.654502 2.080462 3.688122 2.755900 3.830265 11 C 2.893466 2.884223 3.668392 3.054787 3.898161 12 H 3.557111 3.220379 4.356092 3.869478 4.815777 13 H 3.559072 3.753637 4.332515 3.331881 3.993877 14 C 2.115339 2.332986 2.569361 2.717224 3.437870 15 H 2.377513 2.985525 2.536499 2.755698 3.142196 16 H 2.369579 2.275145 2.568811 3.384049 4.134291 6 7 8 9 10 6 C 0.000000 7 H 1.089661 0.000000 8 C 1.379812 2.145038 0.000000 9 H 2.147143 2.483547 1.081937 0.000000 10 H 2.158525 3.095574 1.085579 1.811252 0.000000 11 C 2.716577 3.437013 2.114064 2.568229 2.332569 12 H 3.383864 4.133673 2.368799 2.567665 2.275447 13 H 2.755336 3.141493 2.377101 2.536375 2.985877 14 C 3.054669 3.898088 2.892444 3.667554 2.883461 15 H 3.331848 3.994100 3.558277 4.332080 3.752910 16 H 3.868838 4.815263 3.555460 4.354593 3.218722 11 12 13 14 15 11 C 0.000000 12 H 1.082819 0.000000 13 H 1.083352 1.818776 0.000000 14 C 1.381757 2.149030 2.146836 0.000000 15 H 2.146911 3.083575 2.486300 1.083306 0.000000 16 H 2.149086 2.493934 3.083627 1.082766 1.818767 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 0.384194 -1.409394 0.509593 2 1 0 0.067356 -1.040498 1.480118 3 1 0 0.273571 -2.480078 0.400439 4 6 0 1.262438 -0.701817 -0.285175 5 1 0 1.850166 -1.217146 -1.044389 6 6 0 1.258011 0.709288 -0.284974 7 1 0 1.842571 1.228548 -1.043934 8 6 0 0.375046 1.411079 0.509849 9 1 0 0.258239 2.481203 0.401318 10 1 0 0.060814 1.039953 1.480419 11 6 0 -1.458297 0.686835 -0.254080 12 1 0 -1.987676 1.241506 0.510509 13 1 0 -1.296303 1.239391 -1.171735 14 6 0 -1.454598 -0.694918 -0.253967 15 1 0 -1.289324 -1.246899 -1.171330 16 1 0 -1.980179 -1.252417 0.511109 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991884 3.8662436 2.4556875 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 144.0474517681 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000108 0.000040 0.002794 Ang= 0.32 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) = 0.112860206521 A.U. after 13 cycles NFock= 12 Conv=0.20D-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 -0.000028571 0.000002568 0.000005464 2 1 0.000002123 0.000000240 -0.000005033 3 1 0.000005641 0.000003280 -0.000003837 4 6 0.000005915 -0.000014306 0.000010920 5 1 0.000001844 -0.000000187 -0.000001634 6 6 -0.000008891 0.000002571 -0.000005470 7 1 0.000001254 -0.000000662 -0.000001505 8 6 0.000022623 -0.000000697 -0.000001942 9 1 -0.000001254 0.000001972 0.000002498 10 1 0.000002510 -0.000001849 0.000000298 11 6 -0.000018061 -0.000000108 0.000005988 12 1 0.000000194 0.000000472 0.000000337 13 1 -0.000001447 -0.000000001 -0.000001039 14 6 0.000026527 0.000003780 -0.000007850 15 1 -0.000000632 0.000000616 0.000003110 16 1 -0.000009773 0.000002311 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028571 RMS 0.000008189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014277 RMS 0.000002812 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 --- -0.08401 0.00171 0.00608 0.00697 0.00937 Eigenvalues --- 0.01160 0.01232 0.01714 0.01884 0.02032 Eigenvalues --- 0.02227 0.02495 0.02513 0.02627 0.02876 Eigenvalues --- 0.03274 0.03838 0.03963 0.04068 0.04153 Eigenvalues --- 0.04396 0.04980 0.05632 0.05720 0.08490 Eigenvalues --- 0.10722 0.10920 0.12369 0.22360 0.22417 Eigenvalues --- 0.24388 0.24685 0.26444 0.26892 0.26931 Eigenvalues --- 0.27193 0.27362 0.27736 0.39353 0.57003 Eigenvalues --- 0.57389 0.65520 Eigenvectors required to have negative eigenvalues: R12 R4 D50 D54 D25 1 -0.54556 -0.52832 -0.15860 0.15676 0.14851 R7 D5 R16 D28 D4 1 -0.14588 -0.14369 0.13890 0.13410 -0.12956 RFO step: Lambda0=1.069130201D-10 Lambda=-5.22398100D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028323 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05137 0.00000 0.00000 0.00004 0.00004 2.05141 R2 2.04450 0.00000 0.00000 0.00003 0.00003 2.04453 R3 2.60730 0.00001 0.00000 0.00007 0.00007 2.60737 R4 3.99741 -0.00001 0.00000 -0.00111 -0.00111 3.99630 R5 4.29940 0.00000 0.00000 0.00058 0.00058 4.29998 R6 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R7 2.66662 -0.00001 0.00000 -0.00001 -0.00001 2.66661 R8 2.05916 0.00000 0.00000 0.00001 0.00001 2.05918 R9 2.60747 -0.00001 0.00000 -0.00009 -0.00009 2.60738 R10 2.04456 0.00000 0.00000 -0.00003 -0.00003 2.04454 R11 2.05145 0.00000 0.00000 -0.00004 -0.00004 2.05141 R12 3.99500 0.00001 0.00000 0.00120 0.00120 3.99620 R13 4.29997 0.00001 0.00000 0.00004 0.00004 4.30001 R14 2.04623 0.00000 0.00000 -0.00004 -0.00004 2.04619 R15 2.04724 0.00000 0.00000 -0.00004 -0.00004 2.04720 R16 2.61114 0.00000 0.00000 -0.00001 -0.00001 2.61114 R17 2.04715 0.00000 0.00000 0.00004 0.00004 2.04720 R18 2.04613 0.00001 0.00000 0.00006 0.00006 2.04619 A1 1.97867 0.00000 0.00000 -0.00006 -0.00006 1.97862 A2 2.12529 0.00000 0.00000 -0.00009 -0.00009 2.12520 A3 1.52501 0.00000 0.00000 0.00040 0.00040 1.52540 A4 2.11121 0.00000 0.00000 -0.00008 -0.00008 2.11113 A5 1.78131 0.00000 0.00000 0.00002 0.00002 1.78132 A6 1.74383 0.00000 0.00000 0.00017 0.00017 1.74401 A7 1.42046 0.00000 0.00000 -0.00055 -0.00055 1.41991 A8 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A9 2.10686 0.00000 0.00000 -0.00003 -0.00003 2.10683 A10 2.06543 0.00000 0.00000 0.00002 0.00002 2.06545 A11 2.06548 0.00000 0.00000 -0.00002 -0.00002 2.06545 A12 2.10680 0.00000 0.00000 0.00004 0.00004 2.10683 A13 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A14 2.11106 0.00000 0.00000 0.00006 0.00006 2.11112 A15 2.12511 0.00000 0.00000 0.00008 0.00008 2.12520 A16 1.74421 0.00000 0.00000 -0.00019 -0.00019 1.74403 A17 1.97857 0.00000 0.00000 0.00004 0.00004 1.97861 A18 1.78132 0.00000 0.00000 0.00000 0.00000 1.78132 A19 1.52571 0.00000 0.00000 -0.00028 -0.00028 1.52543 A20 1.41943 0.00000 0.00000 0.00045 0.00045 1.41988 A21 1.56412 0.00000 0.00000 -0.00008 -0.00008 1.56404 A22 1.57248 0.00000 0.00000 -0.00036 -0.00036 1.57211 A23 1.91796 0.00000 0.00000 -0.00006 -0.00006 1.91790 A24 1.99319 0.00000 0.00000 0.00004 0.00004 1.99323 A25 2.11005 0.00000 0.00000 0.00008 0.00008 2.11013 A26 2.10564 0.00000 0.00000 0.00009 0.00009 2.10573 A27 1.38521 0.00000 0.00000 0.00026 0.00026 1.38547 A28 1.91784 0.00000 0.00000 0.00006 0.00006 1.91789 A29 1.57175 0.00000 0.00000 0.00035 0.00035 1.57210 A30 1.56378 0.00000 0.00000 0.00023 0.00023 1.56401 A31 2.10583 0.00000 0.00000 -0.00010 -0.00010 2.10574 A32 2.11022 0.00000 0.00000 -0.00007 -0.00007 2.11014 A33 1.99332 0.00000 0.00000 -0.00008 -0.00008 1.99323 A34 1.38589 0.00000 0.00000 -0.00039 -0.00039 1.38550 D1 -1.38489 0.00000 0.00000 -0.00004 -0.00004 -1.38492 D2 2.14156 0.00000 0.00000 0.00059 0.00059 2.14215 D3 0.39551 0.00000 0.00000 0.00015 0.00015 0.39566 D4 2.73982 0.00000 0.00000 -0.00030 -0.00030 2.73952 D5 -0.58395 0.00000 0.00000 -0.00034 -0.00034 -0.58429 D6 0.01182 0.00000 0.00000 0.00037 0.00037 0.01218 D7 2.97123 0.00000 0.00000 0.00033 0.00033 2.97156 D8 -1.91895 0.00000 0.00000 0.00026 0.00026 -1.91869 D9 1.04046 0.00000 0.00000 0.00022 0.00022 1.04068 D10 1.21757 0.00000 0.00000 -0.00049 -0.00049 1.21708 D11 -2.92137 0.00000 0.00000 -0.00043 -0.00043 -2.92179 D12 -0.92804 0.00000 0.00000 -0.00051 -0.00051 -0.92856 D13 -3.08739 0.00000 0.00000 -0.00046 -0.00046 -3.08785 D14 -0.94314 0.00000 0.00000 -0.00040 -0.00040 -0.94354 D15 1.05018 0.00000 0.00000 -0.00049 -0.00049 1.04969 D16 -0.90835 0.00000 0.00000 -0.00047 -0.00047 -0.90883 D17 1.23590 0.00000 0.00000 -0.00041 -0.00041 1.23549 D18 -3.05396 0.00000 0.00000 -0.00050 -0.00050 -3.05447 D19 -0.87096 0.00000 0.00000 -0.00018 -0.00018 -0.87114 D20 -2.96276 0.00000 0.00000 0.00017 0.00017 -2.96259 D21 -0.00026 0.00000 0.00000 0.00026 0.00026 -0.00001 D22 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D23 2.96236 0.00000 0.00000 0.00022 0.00022 2.96258 D24 -2.97190 0.00000 0.00000 0.00032 0.00032 -2.97158 D25 0.58454 0.00000 0.00000 -0.00022 -0.00022 0.58432 D26 -1.04091 0.00000 0.00000 0.00021 0.00021 -1.04070 D27 -0.01261 0.00000 0.00000 0.00040 0.00040 -0.01221 D28 -2.73936 0.00000 0.00000 -0.00014 -0.00014 -2.73950 D29 1.91837 0.00000 0.00000 0.00029 0.00029 1.91867 D30 -2.14276 0.00000 0.00000 0.00057 0.00057 -2.14219 D31 1.38487 0.00000 0.00000 0.00006 0.00006 1.38493 D32 -0.39585 0.00000 0.00000 0.00018 0.00018 -0.39566 D33 3.05491 0.00000 0.00000 -0.00043 -0.00043 3.05447 D34 -1.23509 0.00000 0.00000 -0.00040 -0.00040 -1.23548 D35 0.90930 0.00000 0.00000 -0.00047 -0.00047 0.90883 D36 -1.04925 0.00000 0.00000 -0.00044 -0.00044 -1.04969 D37 0.94394 0.00000 0.00000 -0.00040 -0.00040 0.94354 D38 3.08833 0.00000 0.00000 -0.00048 -0.00048 3.08785 D39 0.92902 0.00000 0.00000 -0.00046 -0.00046 0.92856 D40 2.92221 0.00000 0.00000 -0.00042 -0.00042 2.92179 D41 -1.21658 0.00000 0.00000 -0.00050 -0.00050 -1.21708 D42 0.87133 0.00000 0.00000 -0.00022 -0.00022 0.87112 D43 -0.39894 0.00000 0.00000 0.00018 0.00018 -0.39876 D44 -1.96858 0.00000 0.00000 0.00062 0.00062 -1.96796 D45 1.57522 0.00000 0.00000 0.00007 0.00007 1.57529 D46 -0.00053 0.00000 0.00000 0.00053 0.00053 0.00000 D47 -1.78858 0.00000 0.00000 0.00010 0.00010 -1.78848 D48 1.77961 0.00000 0.00000 0.00082 0.00082 1.78043 D49 -1.78111 0.00000 0.00000 0.00064 0.00064 -1.78047 D50 2.71403 0.00000 0.00000 0.00021 0.00021 2.71424 D51 -0.00097 0.00000 0.00000 0.00093 0.00093 -0.00004 D52 1.78842 0.00000 0.00000 0.00007 0.00007 1.78850 D53 0.00038 0.00000 0.00000 -0.00036 -0.00036 0.00002 D54 -2.71462 0.00000 0.00000 0.00037 0.00037 -2.71426 D55 0.39861 0.00000 0.00000 0.00015 0.00015 0.39876 D56 -1.57523 0.00000 0.00000 -0.00005 -0.00005 -1.57527 D57 1.96729 0.00000 0.00000 0.00064 0.00064 1.96793 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000934 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-2.606637D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3797 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1153 -DE/DX = 0.0 ! ! R5 R(2,16) 2.2751 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0856 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1141 -DE/DX = 0.0 ! ! R13 R(10,12) 2.2754 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0834 -DE/DX = 0.0 ! ! R16 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3697 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7703 -DE/DX = 0.0 ! ! A3 A(2,1,14) 87.3764 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9634 -DE/DX = 0.0 ! ! A5 A(3,1,14) 102.0613 -DE/DX = 0.0 ! ! A6 A(4,1,14) 99.9143 -DE/DX = 0.0 ! ! A7 A(1,2,16) 81.3866 -DE/DX = 0.0 ! ! A8 A(1,4,5) 120.1413 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.7144 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3403 -DE/DX = 0.0 ! ! A11 A(4,6,7) 118.343 -DE/DX = 0.0 ! ! A12 A(4,6,8) 120.7105 -DE/DX = 0.0 ! ! A13 A(7,6,8) 120.1413 -DE/DX = 0.0 ! ! A14 A(6,8,9) 120.9549 -DE/DX = 0.0 ! ! A15 A(6,8,10) 121.7599 -DE/DX = 0.0 ! ! A16 A(6,8,11) 99.936 -DE/DX = 0.0 ! ! A17 A(9,8,10) 113.3639 -DE/DX = 0.0 ! ! A18 A(9,8,11) 102.062 -DE/DX = 0.0 ! ! A19 A(10,8,11) 87.4168 -DE/DX = 0.0 ! ! A20 A(8,10,12) 81.3276 -DE/DX = 0.0 ! ! A21 A(8,11,12) 89.6176 -DE/DX = 0.0 ! ! A22 A(8,11,13) 90.0962 -DE/DX = 0.0 ! ! A23 A(8,11,14) 109.891 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.2015 -DE/DX = 0.0 ! ! A25 A(12,11,14) 120.897 -DE/DX = 0.0 ! ! A26 A(13,11,14) 120.6445 -DE/DX = 0.0 ! ! A27 A(10,12,11) 79.3668 -DE/DX = 0.0 ! ! A28 A(1,14,11) 109.8839 -DE/DX = 0.0 ! ! A29 A(1,14,15) 90.0545 -DE/DX = 0.0 ! ! A30 A(1,14,16) 89.598 -DE/DX = 0.0 ! ! A31 A(11,14,15) 120.6553 -DE/DX = 0.0 ! ! A32 A(11,14,16) 120.9066 -DE/DX = 0.0 ! ! A33 A(15,14,16) 114.2087 -DE/DX = 0.0 ! ! A34 A(2,16,14) 79.4055 -DE/DX = 0.0 ! ! D1 D(3,1,2,16) -79.3483 -DE/DX = 0.0 ! ! D2 D(4,1,2,16) 122.7021 -DE/DX = 0.0 ! ! D3 D(14,1,2,16) 22.661 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 156.9803 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -33.4578 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 0.677 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 170.2389 -DE/DX = 0.0 ! ! D8 D(14,1,4,5) -109.9479 -DE/DX = 0.0 ! ! D9 D(14,1,4,6) 59.614 -DE/DX = 0.0 ! ! D10 D(2,1,14,11) 69.7614 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -167.3819 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -53.173 -DE/DX = 0.0 ! ! D13 D(3,1,14,11) -176.8946 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -54.0379 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) 60.1709 -DE/DX = 0.0 ! ! D16 D(4,1,14,11) -52.0449 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) 70.8118 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) -174.9793 -DE/DX = 0.0 ! ! D19 D(1,2,16,14) -49.9024 -DE/DX = 0.0 ! ! D20 D(1,4,6,7) -169.7535 -DE/DX = 0.0 ! ! D21 D(1,4,6,8) -0.0149 -DE/DX = 0.0 ! ! D22 D(5,4,6,7) -0.0076 -DE/DX = 0.0 ! ! D23 D(5,4,6,8) 169.731 -DE/DX = 0.0 ! ! D24 D(4,6,8,9) -170.2774 -DE/DX = 0.0 ! ! D25 D(4,6,8,10) 33.4917 -DE/DX = 0.0 ! ! D26 D(4,6,8,11) -59.6399 -DE/DX = 0.0 ! ! D27 D(7,6,8,9) -0.7228 -DE/DX = 0.0 ! ! D28 D(7,6,8,10) -156.9536 -DE/DX = 0.0 ! ! D29 D(7,6,8,11) 109.9148 -DE/DX = 0.0 ! ! D30 D(6,8,10,12) -122.7713 -DE/DX = 0.0 ! ! D31 D(9,8,10,12) 79.3469 -DE/DX = 0.0 ! ! D32 D(11,8,10,12) -22.6804 -DE/DX = 0.0 ! ! D33 D(6,8,11,12) 175.0332 -DE/DX = 0.0 ! ! D34 D(6,8,11,13) -70.7654 -DE/DX = 0.0 ! ! D35 D(6,8,11,14) 52.0992 -DE/DX = 0.0 ! ! D36 D(9,8,11,12) -60.1177 -DE/DX = 0.0 ! ! D37 D(9,8,11,13) 54.0837 -DE/DX = 0.0 ! ! D38 D(9,8,11,14) 176.9484 -DE/DX = 0.0 ! ! D39 D(10,8,11,12) 53.2291 -DE/DX = 0.0 ! ! D40 D(10,8,11,13) 167.4305 -DE/DX = 0.0 ! ! D41 D(10,8,11,14) -69.7049 -DE/DX = 0.0 ! ! D42 D(8,10,12,11) 49.9237 -DE/DX = 0.0 ! ! D43 D(8,11,12,10) -22.8576 -DE/DX = 0.0 ! ! D44 D(13,11,12,10) -112.7913 -DE/DX = 0.0 ! ! D45 D(14,11,12,10) 90.2533 -DE/DX = 0.0 ! ! D46 D(8,11,14,1) -0.0306 -DE/DX = 0.0 ! ! D47 D(8,11,14,15) -102.4779 -DE/DX = 0.0 ! ! D48 D(8,11,14,16) 101.9641 -DE/DX = 0.0 ! ! D49 D(12,11,14,1) -102.0502 -DE/DX = 0.0 ! ! D50 D(12,11,14,15) 155.5024 -DE/DX = 0.0 ! ! D51 D(12,11,14,16) -0.0555 -DE/DX = 0.0 ! ! D52 D(13,11,14,1) 102.469 -DE/DX = 0.0 ! ! D53 D(13,11,14,15) 0.0217 -DE/DX = 0.0 ! ! D54 D(13,11,14,16) -155.5363 -DE/DX = 0.0 ! ! D55 D(1,14,16,2) 22.8384 -DE/DX = 0.0 ! ! D56 D(11,14,16,2) -90.2538 -DE/DX = 0.0 ! ! D57 D(15,14,16,2) 112.7174 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.481969 1.380751 -0.504825 2 1 0 0.143351 1.036667 -1.477108 3 1 0 0.444516 2.456234 -0.393249 4 6 0 1.307554 0.612904 0.290444 5 1 0 1.927029 1.085048 1.052498 6 6 0 1.206645 -0.794590 0.286656 7 1 0 1.752212 -1.354393 1.045826 8 6 0 0.279974 -1.432485 -0.512251 9 1 0 0.089962 -2.492367 -0.406739 10 1 0 -0.005439 -1.038460 -1.482697 11 6 0 -1.501674 -0.586353 0.248707 12 1 0 -2.065611 -1.101725 -0.518668 13 1 0 -1.380400 -1.150848 1.165381 14 6 0 -1.403496 0.791907 0.252106 15 1 0 -1.203419 1.329137 1.171293 16 1 0 -1.887591 1.385840 -0.512930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085536 0.000000 3 H 1.081904 1.811249 0.000000 4 C 1.379722 2.158515 2.147123 0.000000 5 H 2.144969 3.095602 2.483581 1.089676 0.000000 6 C 2.425635 2.755896 3.407487 1.411112 2.153719 7 H 3.391025 3.830248 4.278070 2.153736 2.445706 8 C 2.820488 2.654492 3.894017 2.425667 3.391047 9 H 3.894141 3.688174 4.961305 3.407536 4.278093 10 H 2.654502 2.080462 3.688122 2.755900 3.830265 11 C 2.893466 2.884223 3.668392 3.054787 3.898161 12 H 3.557111 3.220379 4.356092 3.869478 4.815777 13 H 3.559072 3.753637 4.332515 3.331881 3.993877 14 C 2.115339 2.332986 2.569361 2.717224 3.437870 15 H 2.377513 2.985525 2.536499 2.755698 3.142196 16 H 2.369579 2.275145 2.568811 3.384049 4.134291 6 7 8 9 10 6 C 0.000000 7 H 1.089661 0.000000 8 C 1.379812 2.145038 0.000000 9 H 2.147143 2.483547 1.081937 0.000000 10 H 2.158525 3.095574 1.085579 1.811252 0.000000 11 C 2.716577 3.437013 2.114064 2.568229 2.332569 12 H 3.383864 4.133673 2.368799 2.567665 2.275447 13 H 2.755336 3.141493 2.377101 2.536375 2.985877 14 C 3.054669 3.898088 2.892444 3.667554 2.883461 15 H 3.331848 3.994100 3.558277 4.332080 3.752910 16 H 3.868838 4.815263 3.555460 4.354593 3.218722 11 12 13 14 15 11 C 0.000000 12 H 1.082819 0.000000 13 H 1.083352 1.818776 0.000000 14 C 1.381757 2.149030 2.146836 0.000000 15 H 2.146911 3.083575 2.486300 1.083306 0.000000 16 H 2.149086 2.493934 3.083627 1.082766 1.818767 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 0.384194 -1.409394 0.509593 2 1 0 0.067356 -1.040498 1.480118 3 1 0 0.273571 -2.480078 0.400439 4 6 0 1.262438 -0.701817 -0.285175 5 1 0 1.850166 -1.217146 -1.044389 6 6 0 1.258011 0.709288 -0.284974 7 1 0 1.842571 1.228548 -1.043934 8 6 0 0.375046 1.411079 0.509849 9 1 0 0.258239 2.481203 0.401318 10 1 0 0.060814 1.039953 1.480419 11 6 0 -1.458297 0.686835 -0.254080 12 1 0 -1.987676 1.241506 0.510509 13 1 0 -1.296303 1.239391 -1.171735 14 6 0 -1.454598 -0.694918 -0.253967 15 1 0 -1.289324 -1.246899 -1.171330 16 1 0 -1.980179 -1.252417 0.511109 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991884 3.8662436 2.4556875 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75185 1 1 C 1S 0.34927 -0.09003 -0.47049 0.36873 0.04123 2 1PX 0.04117 -0.11773 -0.05589 -0.05820 0.16467 3 1PY 0.09860 -0.04020 0.01096 -0.08513 0.02355 4 1PZ -0.05783 0.03558 0.05754 0.12098 -0.05081 5 2 H 1S 0.16150 -0.00801 -0.17525 0.23630 -0.03412 6 3 H 1S 0.12141 -0.01662 -0.22678 0.21653 -0.00739 7 4 C 1S 0.42074 -0.30444 -0.28748 -0.26954 0.18327 8 1PX -0.08938 -0.01550 0.08250 -0.14925 0.01647 9 1PY 0.06824 -0.06920 0.20501 -0.20449 -0.12107 10 1PZ 0.05901 -0.01172 -0.06468 0.17737 0.00858 11 5 H 1S 0.13871 -0.12381 -0.13503 -0.18302 0.11920 12 6 C 1S 0.42078 -0.30364 0.28818 -0.26969 -0.18315 13 1PX -0.08899 -0.01619 -0.08373 -0.15052 -0.01558 14 1PY -0.06878 0.06967 0.20429 0.20339 -0.12123 15 1PZ 0.05899 -0.01152 0.06472 0.17739 -0.00884 16 7 H 1S 0.13872 -0.12345 0.13534 -0.18310 -0.11903 17 8 C 1S 0.34945 -0.08861 0.47067 0.36862 -0.04146 18 1PX 0.04176 -0.11795 0.05616 -0.05876 -0.16490 19 1PY -0.09831 0.03944 0.01130 0.08475 0.02260 20 1PZ -0.05786 0.03537 -0.05759 0.12107 0.05056 21 9 H 1S 0.12149 -0.01596 0.22683 0.21650 0.00732 22 10 H 1S 0.16157 -0.00749 0.17523 0.23628 0.03381 23 11 C 1S 0.27712 0.50633 0.11859 -0.12786 0.40900 24 1PX 0.04612 -0.04444 0.03270 0.05717 -0.03779 25 1PY -0.06269 -0.14402 0.08551 0.08342 0.27830 26 1PZ 0.01258 -0.00507 0.01097 0.06223 -0.00326 27 12 H 1S 0.11324 0.21080 0.07901 -0.01894 0.28969 28 13 H 1S 0.11896 0.19674 0.08176 -0.05935 0.27194 29 14 C 1S 0.27699 0.50600 -0.12013 -0.12818 -0.40899 30 1PX 0.04574 -0.04525 -0.03294 0.05759 0.03611 31 1PY 0.06302 0.14401 0.08483 -0.08288 0.27856 32 1PZ 0.01255 -0.00511 -0.01089 0.06218 0.00312 33 15 H 1S 0.11890 0.19651 -0.08239 -0.05950 -0.27196 34 16 H 1S 0.11319 0.21056 -0.07966 -0.01913 -0.28972 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S 0.23983 0.06003 -0.00913 -0.00424 0.02866 2 1PX -0.14956 0.01655 -0.08281 -0.24076 -0.00982 3 1PY -0.11976 -0.34610 -0.09904 -0.04886 -0.05035 4 1PZ 0.25292 -0.15551 0.15885 0.30685 0.14750 5 2 H 1S 0.24387 -0.14813 0.10470 0.23689 0.10477 6 3 H 1S 0.18749 0.26307 0.05777 0.03519 0.03478 7 4 C 1S -0.28060 0.00144 0.02497 -0.01983 -0.01994 8 1PX -0.07098 0.13115 0.20747 0.18558 0.14078 9 1PY 0.16632 -0.29682 0.03873 0.28669 -0.05484 10 1PZ 0.11738 -0.23174 -0.13227 -0.16010 -0.07136 11 5 H 1S -0.25956 0.24398 0.13820 0.04728 0.10253 12 6 C 1S 0.28061 0.00130 0.02515 -0.01995 -0.01961 13 1PX 0.06993 0.12927 0.20785 0.18736 0.13979 14 1PY 0.16693 0.29764 -0.03727 -0.28553 0.05572 15 1PZ -0.11744 -0.23155 -0.13240 -0.16011 -0.07035 16 7 H 1S 0.25966 0.24383 0.13843 0.04714 0.10195 17 8 C 1S -0.23978 0.06018 -0.00933 -0.00421 0.02891 18 1PX 0.15023 0.01442 -0.08343 -0.24106 -0.00970 19 1PY -0.11857 0.34634 0.09844 0.04744 0.04775 20 1PZ -0.25312 -0.15523 0.15877 0.30677 0.14827 21 9 H 1S -0.18734 0.26320 0.05767 0.03532 0.03302 22 10 H 1S -0.24398 -0.14800 0.10455 0.23680 0.10584 23 11 C 1S 0.14382 0.01021 -0.00302 -0.02074 0.02213 24 1PX -0.03209 -0.00583 -0.20037 0.10929 0.11727 25 1PY 0.09355 0.09562 0.04419 0.19112 -0.56105 26 1PZ -0.04998 -0.13627 0.42615 -0.22197 -0.02971 27 12 H 1S 0.07755 -0.02124 0.28218 -0.07451 -0.25511 28 13 H 1S 0.12488 0.11904 -0.24206 0.19871 -0.17012 29 14 C 1S -0.14378 0.01048 -0.00308 -0.02076 0.02202 30 1PX 0.03158 -0.00536 -0.20001 0.11038 0.11415 31 1PY 0.09378 -0.09583 -0.04515 -0.19055 0.56169 32 1PZ 0.04947 -0.13631 0.42620 -0.22208 -0.03014 33 15 H 1S -0.12461 0.11925 -0.24210 0.19880 -0.16998 34 16 H 1S -0.07775 -0.02112 0.28214 -0.07459 -0.25530 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.05081 -0.00634 -0.05276 0.00572 -0.01050 2 1PX 0.08620 0.31401 -0.10985 0.07494 -0.10621 3 1PY 0.48484 0.04688 0.01175 -0.32958 0.05682 4 1PZ 0.11817 0.22236 0.29762 -0.03717 0.23675 5 2 H 1S 0.18696 0.08854 0.20171 -0.15826 0.18460 6 3 H 1S -0.34731 -0.08409 -0.05501 0.26959 -0.06279 7 4 C 1S 0.06363 0.02220 0.06583 0.04701 0.02026 8 1PX -0.14227 0.28210 0.25488 0.04136 0.14702 9 1PY 0.00330 -0.18361 -0.02715 0.38719 0.00554 10 1PZ 0.20137 0.27856 -0.20328 0.19818 -0.13774 11 5 H 1S -0.12668 0.05108 0.27343 -0.22219 0.16208 12 6 C 1S -0.06371 0.02399 -0.06531 0.04692 -0.02030 13 1PX 0.14329 0.28713 -0.24743 0.04334 -0.14731 14 1PY 0.00482 0.18600 -0.02363 -0.38698 0.00523 15 1PZ -0.20131 0.27376 0.21008 0.19865 0.13738 16 7 H 1S 0.12722 0.05782 -0.27176 -0.22277 -0.16174 17 8 C 1S -0.05067 -0.00769 0.05259 0.00576 0.01051 18 1PX -0.08879 0.31177 0.11779 0.07349 0.10575 19 1PY 0.48453 -0.04576 0.01109 0.33025 0.05699 20 1PZ -0.11706 0.23017 -0.29173 -0.03754 -0.23679 21 9 H 1S 0.34738 -0.08575 0.05258 0.26980 0.06235 22 10 H 1S -0.18640 0.09396 -0.19918 -0.15872 -0.18444 23 11 C 1S -0.02229 0.01003 0.00123 0.00353 0.00033 24 1PX 0.00044 -0.30500 0.11542 -0.16821 -0.15849 25 1PY -0.00498 0.03331 0.00256 -0.10912 0.00056 26 1PZ -0.04565 -0.18612 -0.27213 -0.04915 0.37585 27 12 H 1S -0.03561 0.02776 -0.20510 -0.00871 0.28240 28 13 H 1S 0.02408 0.08919 0.20091 -0.03141 -0.27949 29 14 C 1S 0.02244 0.01006 -0.00096 0.00362 -0.00034 30 1PX -0.00011 -0.30148 -0.12285 -0.16859 0.15854 31 1PY -0.00208 -0.03502 0.00110 0.10818 0.00137 32 1PZ 0.04529 -0.19293 0.26749 -0.04937 -0.37571 33 15 H 1S -0.02487 0.09418 -0.19865 -0.03124 0.27937 34 16 H 1S 0.03433 0.02226 0.20575 -0.00897 -0.28238 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S -0.05896 -0.04240 -0.08129 0.01780 0.04914 2 1PX 0.46961 0.01905 0.48027 0.03266 -0.34797 3 1PY -0.16002 -0.03262 -0.14339 0.00578 0.09713 4 1PZ 0.26282 -0.05166 0.28359 0.02300 -0.17975 5 2 H 1S -0.01005 -0.09671 0.01165 0.07277 -0.01733 6 3 H 1S 0.04162 0.00733 0.00704 0.00183 0.02130 7 4 C 1S -0.00025 0.00637 -0.00421 -0.01679 0.05366 8 1PX 0.21862 0.33440 -0.22753 -0.34479 0.30369 9 1PY -0.03531 -0.01959 0.04661 0.00848 -0.00196 10 1PZ 0.26440 0.28751 -0.20772 -0.29349 0.29842 11 5 H 1S -0.05398 -0.00478 -0.03361 0.01082 -0.00105 12 6 C 1S 0.00071 0.00637 -0.00430 0.01677 -0.05371 13 1PX -0.19430 0.34877 -0.23026 0.34249 -0.30368 14 1PY -0.03515 0.02412 -0.04810 0.01010 -0.00383 15 1PZ -0.24353 0.30539 -0.21033 0.29152 -0.29863 16 7 H 1S 0.05342 -0.00851 -0.03349 -0.01115 0.00097 17 8 C 1S 0.05602 -0.04649 -0.08128 -0.01862 -0.04936 18 1PX -0.46580 0.05131 0.47932 -0.02781 0.34796 19 1PY -0.15993 0.04391 0.14602 0.00708 0.09931 20 1PZ -0.26568 -0.03331 0.28369 -0.02005 0.18008 21 9 H 1S -0.04098 0.01009 0.00714 -0.00188 -0.02128 22 10 H 1S 0.00318 -0.09726 0.01239 -0.07273 0.01732 23 11 C 1S -0.02292 0.07605 0.04503 0.07043 0.05859 24 1PX 0.23438 0.46900 0.21132 0.48793 0.34851 25 1PY -0.01853 0.10206 0.04239 0.07191 0.05736 26 1PZ 0.11529 0.18193 0.08981 0.19746 0.14660 27 12 H 1S -0.05188 0.01193 0.04883 -0.04288 0.00082 28 13 H 1S -0.07482 0.02605 0.04291 -0.03107 -0.00190 29 14 C 1S 0.02816 0.07410 0.04569 -0.06978 -0.05836 30 1PX -0.20127 0.48504 0.21692 -0.48637 -0.34846 31 1PY -0.02677 -0.09776 -0.04189 0.06866 0.05527 32 1PZ -0.10247 0.18939 0.09189 -0.19651 -0.14632 33 15 H 1S 0.07643 0.02092 0.04257 0.03147 0.00199 34 16 H 1S 0.05244 0.00823 0.04828 0.04322 -0.00078 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.03946 -0.14394 -0.02925 -0.01864 0.14508 2 1PX 0.12920 -0.21991 -0.00114 -0.00907 0.10786 3 1PY 0.22615 -0.09012 0.00166 -0.04000 0.40411 4 1PZ -0.02678 0.31176 -0.00553 -0.01831 0.08030 5 2 H 1S -0.07528 -0.20576 0.01968 0.03860 -0.28616 6 3 H 1S 0.24686 0.04534 0.02634 -0.02825 0.29832 7 4 C 1S 0.14351 0.07190 -0.00611 0.02411 -0.24139 8 1PX 0.05515 -0.29635 0.00667 -0.00114 0.07148 9 1PY 0.56935 -0.06358 -0.03707 -0.01717 0.15114 10 1PZ -0.04711 0.29521 0.00639 0.00457 -0.06946 11 5 H 1S 0.11091 0.31072 -0.01456 -0.02075 0.16603 12 6 C 1S -0.14332 0.07239 0.00636 0.02409 -0.24259 13 1PX -0.05916 -0.29699 -0.00656 -0.00122 0.07312 14 1PY 0.56911 0.06095 -0.03697 0.01731 -0.15025 15 1PZ 0.04763 0.29518 -0.00629 0.00460 -0.06996 16 7 H 1S -0.11061 0.31076 0.01445 -0.02080 0.16616 17 8 C 1S -0.03965 -0.14408 0.02916 -0.01872 0.14568 18 1PX -0.13088 -0.22052 0.00100 -0.00933 0.11089 19 1PY 0.22566 0.08839 0.00220 0.03998 -0.40385 20 1PZ 0.02725 0.31206 0.00550 -0.01830 0.07952 21 9 H 1S -0.24697 0.04579 -0.02683 -0.02823 0.29811 22 10 H 1S 0.07510 -0.20603 -0.01941 0.03869 -0.28598 23 11 C 1S -0.01086 0.00310 -0.20508 -0.02469 0.01612 24 1PX -0.00030 0.01146 -0.06967 0.17252 0.00040 25 1PY 0.02359 0.00183 0.62735 -0.02173 0.01647 26 1PZ -0.00047 -0.00452 -0.02665 -0.39944 -0.04779 27 12 H 1S -0.00912 0.00539 -0.16503 0.41284 0.02795 28 13 H 1S -0.00328 -0.00743 -0.16727 -0.36563 -0.06347 29 14 C 1S 0.01089 0.00308 0.20525 -0.02516 0.01630 30 1PX 0.00017 0.01139 0.06664 0.17181 0.00059 31 1PY 0.02358 -0.00189 0.62763 0.02088 -0.01594 32 1PZ 0.00051 -0.00454 0.02539 -0.39919 -0.04764 33 15 H 1S 0.00330 -0.00750 0.16605 -0.36582 -0.06325 34 16 H 1S 0.00904 0.00535 0.16591 0.41199 0.02803 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.21353 0.16658 0.39958 -0.00855 0.18669 2 1PX -0.23202 -0.01960 -0.04548 -0.01070 -0.05015 3 1PY -0.04012 0.11595 -0.14243 0.01542 -0.36984 4 1PZ 0.34140 0.15095 0.14476 -0.01126 -0.00729 5 2 H 1S -0.20116 -0.31385 -0.32130 -0.00285 -0.02523 6 3 H 1S 0.14806 0.00177 -0.38406 0.00038 -0.43424 7 4 C 1S 0.35246 -0.34047 -0.00680 -0.07382 0.15214 8 1PX -0.24877 -0.13147 0.05811 -0.04260 -0.07933 9 1PY -0.03212 -0.05562 0.03307 0.00457 0.28363 10 1PZ 0.17420 0.15576 -0.08036 0.07042 0.10137 11 5 H 1S -0.04814 0.40005 -0.05138 0.11429 0.10929 12 6 C 1S -0.35200 0.34007 -0.00572 0.07380 -0.15063 13 1PX 0.24853 0.13173 0.05851 0.04246 0.07793 14 1PY -0.03025 -0.05499 -0.03328 0.00485 0.28530 15 1PZ -0.17366 -0.15555 -0.08070 -0.07033 -0.10192 16 7 H 1S 0.04829 -0.39951 -0.05220 -0.11417 -0.11129 17 8 C 1S 0.21318 -0.16714 0.39974 0.00812 -0.18654 18 1PX 0.23197 0.01909 -0.04627 0.01078 0.05162 19 1PY -0.03734 0.11572 0.14292 0.01543 -0.36966 20 1PZ -0.34142 -0.15140 0.14484 0.01113 0.00829 21 9 H 1S -0.14897 -0.00106 -0.38481 -0.00001 0.43426 22 10 H 1S 0.20173 0.31444 -0.32108 0.00323 0.02415 23 11 C 1S 0.00714 -0.08906 0.09928 0.47109 -0.02651 24 1PX -0.01919 0.03848 -0.02276 -0.13200 -0.00513 25 1PY -0.00773 0.02384 0.06767 -0.03123 0.04042 26 1PZ -0.00270 -0.01448 -0.01962 0.06213 0.02911 27 12 H 1S -0.00316 0.07172 -0.07821 -0.40791 -0.02349 28 13 H 1S -0.00435 0.03605 -0.10349 -0.25344 0.01860 29 14 C 1S -0.00715 0.08891 0.09914 -0.47049 0.02695 30 1PX 0.01920 -0.03853 -0.02224 0.13194 0.00485 31 1PY -0.00761 0.02372 -0.06816 -0.03094 0.04010 32 1PZ 0.00281 0.01457 -0.01954 -0.06248 -0.02920 33 15 H 1S 0.00446 -0.03586 -0.10357 0.25264 -0.01906 34 16 H 1S 0.00307 -0.07162 -0.07823 0.40750 0.02311 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09283 0.00190 0.10138 -0.31195 2 1PX 0.12702 0.00423 -0.04626 0.02386 3 1PY -0.14366 0.02452 0.01082 -0.08958 4 1PZ -0.22896 0.01084 0.05668 -0.17372 5 2 H 1S 0.17216 -0.01692 -0.12786 0.38469 6 3 H 1S -0.20020 0.02397 -0.06177 0.10433 7 4 C 1S -0.29783 -0.01253 0.01755 -0.06272 8 1PX -0.06887 0.01066 0.03820 -0.19820 9 1PY 0.24390 -0.02378 -0.01456 0.05139 10 1PZ 0.12836 -0.01421 -0.02819 0.26138 11 5 H 1S 0.39648 -0.01129 -0.05079 0.28379 12 6 C 1S -0.29857 0.01278 0.01759 0.06278 13 1PX -0.06728 -0.00992 0.03885 0.19775 14 1PY -0.24300 -0.02363 0.01535 0.05275 15 1PZ 0.12808 0.01374 -0.02912 -0.26121 16 7 H 1S 0.39631 0.01051 -0.05184 -0.28373 17 8 C 1S 0.09196 -0.00040 0.10206 0.31138 18 1PX 0.12623 -0.00505 -0.04613 -0.02309 19 1PY 0.14280 0.02423 -0.01172 -0.08968 20 1PZ -0.22848 -0.00999 0.05714 0.17347 21 9 H 1S -0.19814 -0.02479 -0.06156 -0.10404 22 10 H 1S 0.17186 0.01496 -0.12885 -0.38405 23 11 C 1S -0.04507 -0.11029 -0.35807 -0.06445 24 1PX 0.00385 -0.16355 0.05421 -0.01036 25 1PY -0.03312 0.00280 -0.27266 -0.01596 26 1PZ 0.00757 0.45134 0.04421 -0.00118 27 12 H 1S 0.04073 -0.26838 0.33307 0.05563 28 13 H 1S 0.04565 0.42897 0.37078 0.05634 29 14 C 1S -0.04506 0.10484 -0.36033 0.06511 30 1PX 0.00369 0.16442 0.05032 0.01036 31 1PY 0.03328 0.00773 0.27319 -0.01642 32 1PZ 0.00735 -0.45099 0.05076 0.00111 33 15 H 1S 0.04557 -0.42364 0.37768 -0.05702 34 16 H 1S 0.04091 0.27377 0.32974 -0.05629 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03109 0.98528 3 1PY -0.03060 -0.00325 1.08810 4 1PZ 0.03545 -0.02449 0.04785 1.07120 5 2 H 1S 0.55218 -0.24781 0.30565 0.70772 0.85079 6 3 H 1S 0.55288 -0.07044 -0.80690 -0.10583 -0.00634 7 4 C 1S 0.29856 0.33317 0.25720 -0.27036 0.00167 8 1PX -0.36326 0.19863 -0.34343 0.51603 0.02990 9 1PY -0.24004 -0.30586 -0.06858 0.18238 0.00617 10 1PZ 0.25184 0.62720 0.12964 0.07686 0.00067 11 5 H 1S -0.01270 -0.01417 -0.00706 0.02011 0.07759 12 6 C 1S -0.00276 -0.00238 -0.01312 -0.00891 -0.01653 13 1PX -0.00711 0.00218 -0.01880 -0.01478 -0.03887 14 1PY 0.00746 0.02561 0.01555 -0.00074 0.01697 15 1PZ -0.01581 -0.02079 -0.00120 -0.01490 -0.03439 16 7 H 1S 0.03983 0.05901 0.02686 -0.02001 0.00759 17 8 C 1S -0.03375 0.04154 -0.02935 0.01853 0.00452 18 1PX 0.04123 -0.22929 0.07148 -0.12778 -0.00079 19 1PY 0.02956 -0.07302 0.02696 -0.04495 -0.01640 20 1PZ 0.01847 -0.12811 0.04422 -0.11508 0.00242 21 9 H 1S 0.01343 -0.01327 0.00993 -0.00219 0.00060 22 10 H 1S 0.00453 -0.00093 0.01641 0.00241 0.04883 23 11 C 1S -0.00427 -0.00868 -0.00410 -0.01255 -0.00851 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0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86249 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98509 19 1PY 0.00000 0.00000 0.00000 1.08815 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07111 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86535 22 10 H 1S 0.00000 0.85080 23 11 C 1S 0.00000 0.00000 1.11899 24 1PX 0.00000 0.00000 0.00000 1.02287 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02270 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85615 29 14 C 1S 0.00000 0.00000 0.00000 1.11902 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02283 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02281 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86256 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98528 3 1PY 1.08810 4 1PZ 1.07120 5 2 H 1S 0.85079 6 3 H 1S 0.86533 7 4 C 1S 1.10056 8 1PX 1.00970 9 1PY 0.99289 10 1PZ 1.05065 11 5 H 1S 0.86250 12 6 C 1S 1.10057 13 1PX 1.00942 14 1PY 0.99327 15 1PZ 1.05075 16 7 H 1S 0.86249 17 8 C 1S 1.12397 18 1PX 0.98509 19 1PY 1.08815 20 1PZ 1.07111 21 9 H 1S 0.86535 22 10 H 1S 0.85080 23 11 C 1S 1.11899 24 1PX 1.02287 25 1PY 1.02270 26 1PZ 1.11571 27 12 H 1S 0.86255 28 13 H 1S 0.85615 29 14 C 1S 1.11902 30 1PX 1.02283 31 1PY 1.02281 32 1PZ 1.11573 33 15 H 1S 0.85614 34 16 H 1S 0.86256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268556 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850787 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865328 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153796 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862503 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154014 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862490 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268327 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865351 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850802 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280265 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862546 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856149 0.000000 0.000000 0.000000 14 C 0.000000 4.280393 0.000000 0.000000 15 H 0.000000 0.000000 0.856137 0.000000 16 H 0.000000 0.000000 0.000000 0.862555 Mulliken charges: 1 1 C -0.268556 2 H 0.149213 3 H 0.134672 4 C -0.153796 5 H 0.137497 6 C -0.154014 7 H 0.137510 8 C -0.268327 9 H 0.134649 10 H 0.149198 11 C -0.280265 12 H 0.137454 13 H 0.143851 14 C -0.280393 15 H 0.143863 16 H 0.137445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015329 4 C -0.016299 6 C -0.016504 8 C 0.015519 11 C 0.001040 14 C 0.000915 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0007 Z= 0.1478 Tot= 0.5519 N-N= 1.440474517681D+02 E-N=-2.461448342562D+02 KE=-2.102708576804D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057664 -1.075211 2 O -0.952669 -0.971433 3 O -0.926218 -0.941262 4 O -0.805963 -0.818324 5 O -0.751846 -0.777570 6 O -0.656492 -0.680201 7 O -0.619264 -0.613091 8 O -0.588259 -0.586491 9 O -0.530475 -0.499585 10 O -0.512344 -0.489806 11 O -0.501746 -0.505151 12 O -0.462290 -0.453826 13 O -0.461050 -0.480585 14 O -0.440221 -0.447711 15 O -0.429249 -0.457706 16 O -0.327553 -0.360857 17 O -0.325326 -0.354732 18 V 0.017322 -0.260068 19 V 0.030665 -0.254563 20 V 0.098262 -0.218326 21 V 0.184946 -0.168040 22 V 0.193657 -0.188133 23 V 0.209697 -0.151705 24 V 0.210098 -0.237064 25 V 0.216292 -0.211598 26 V 0.218227 -0.178890 27 V 0.224917 -0.243706 28 V 0.229012 -0.244548 29 V 0.234956 -0.245859 30 V 0.238251 -0.189016 31 V 0.239728 -0.207082 32 V 0.244454 -0.201746 33 V 0.244616 -0.228605 34 V 0.249277 -0.209640 Total kinetic energy from orbitals=-2.102708576804D+01 1\1\GINC-CX1-1-10-2\FTS\RPM6\ZDO\C6H10\SCAN-USER-1\27-Oct-2016\0\\# op t=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint\\Title Card Required\\0,1\C,0.4819686408,1.3807507807,-0.5 048252536\H,0.1433511033,1.036667443,-1.4771080789\H,0.4445163312,2.45 62340427,-0.3932485243\C,1.307554303,0.6129042131,0.2904441656\H,1.927 0285495,1.0850480884,1.0524978933\C,1.2066446615,-0.79459038,0.2866561 115\H,1.7522121693,-1.3543930765,1.0458256948\C,0.2799739728,-1.432485 0621,-0.5122513558\H,0.0899620558,-2.4923669329,-0.4067389984\H,-0.005 439226,-1.0384597126,-1.48269704\C,-1.5016736545,-0.586353273,0.248707 4084\H,-2.0656105375,-1.1017252191,-0.5186678651\H,-1.3803996131,-1.15 08481195,1.1653806991\C,-1.4034958528,0.7919073375,0.2521056265\H,-1.2 034193562,1.3291374716,1.1712931203\H,-1.8875905472,1.3858403987,-0.51 29296032\\Version=ES64L-G09RevD.01\State=1-A\HF=0.1128602\RMSD=1.974e- 09\RMSF=8.189e-06\Dipole=-0.2085328,0.0147213,-0.0586762\PG=C01 [X(C6H 10)]\\@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 0 minutes 7.8 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Oct 27 17:33:39 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4819686408,1.3807507807,-0.5048252536 H,0,0.1433511033,1.036667443,-1.4771080789 H,0,0.4445163312,2.4562340427,-0.3932485243 C,0,1.307554303,0.6129042131,0.2904441656 H,0,1.9270285495,1.0850480884,1.0524978933 C,0,1.2066446615,-0.79459038,0.2866561115 H,0,1.7522121693,-1.3543930765,1.0458256948 C,0,0.2799739728,-1.4324850621,-0.5122513558 H,0,0.0899620558,-2.4923669329,-0.4067389984 H,0,-0.005439226,-1.0384597126,-1.48269704 C,0,-1.5016736545,-0.586353273,0.2487074084 H,0,-2.0656105375,-1.1017252191,-0.5186678651 H,0,-1.3803996131,-1.1508481195,1.1653806991 C,0,-1.4034958528,0.7919073375,0.2521056265 H,0,-1.2034193562,1.3291374716,1.1712931203 H,0,-1.8875905472,1.3858403987,-0.5129296032 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3797 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1153 calculate D2E/DX2 analytically ! ! R5 R(2,16) 2.2751 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0856 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.1141 calculate D2E/DX2 analytically ! ! R13 R(10,12) 2.2754 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0834 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3697 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7703 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 87.3764 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9634 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 102.0613 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 99.9143 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 81.3866 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 120.1413 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 120.7144 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 118.3403 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 118.343 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 120.7105 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 120.1413 calculate D2E/DX2 analytically ! ! A14 A(6,8,9) 120.9549 calculate D2E/DX2 analytically ! ! A15 A(6,8,10) 121.7599 calculate D2E/DX2 analytically ! ! A16 A(6,8,11) 99.936 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 113.3639 calculate D2E/DX2 analytically ! ! A18 A(9,8,11) 102.062 calculate D2E/DX2 analytically ! ! A19 A(10,8,11) 87.4168 calculate D2E/DX2 analytically ! ! A20 A(8,10,12) 81.3276 calculate D2E/DX2 analytically ! ! A21 A(8,11,12) 89.6176 calculate D2E/DX2 analytically ! ! A22 A(8,11,13) 90.0962 calculate D2E/DX2 analytically ! ! A23 A(8,11,14) 109.891 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.2015 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 120.897 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 120.6445 calculate D2E/DX2 analytically ! ! A27 A(10,12,11) 79.3668 calculate D2E/DX2 analytically ! ! A28 A(1,14,11) 109.8839 calculate D2E/DX2 analytically ! ! A29 A(1,14,15) 90.0545 calculate D2E/DX2 analytically ! ! A30 A(1,14,16) 89.598 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 120.6553 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 120.9066 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 114.2087 calculate D2E/DX2 analytically ! ! A34 A(2,16,14) 79.4055 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,16) -79.3483 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,16) 122.7021 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,16) 22.661 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 156.9803 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -33.4578 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 0.677 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 170.2389 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,5) -109.9479 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,6) 59.614 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,11) 69.7614 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) -167.3819 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -53.173 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,11) -176.8946 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) -54.0379 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) 60.1709 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,11) -52.0449 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) 70.8118 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) -174.9793 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,14) -49.9024 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,7) -169.7535 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,8) -0.0149 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,7) -0.0076 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,8) 169.731 calculate D2E/DX2 analytically ! ! D24 D(4,6,8,9) -170.2774 calculate D2E/DX2 analytically ! ! D25 D(4,6,8,10) 33.4917 calculate D2E/DX2 analytically ! ! D26 D(4,6,8,11) -59.6399 calculate D2E/DX2 analytically ! ! D27 D(7,6,8,9) -0.7228 calculate D2E/DX2 analytically ! ! D28 D(7,6,8,10) -156.9536 calculate D2E/DX2 analytically ! ! D29 D(7,6,8,11) 109.9148 calculate D2E/DX2 analytically ! ! D30 D(6,8,10,12) -122.7713 calculate D2E/DX2 analytically ! ! D31 D(9,8,10,12) 79.3469 calculate D2E/DX2 analytically ! ! D32 D(11,8,10,12) -22.6804 calculate D2E/DX2 analytically ! ! D33 D(6,8,11,12) 175.0332 calculate D2E/DX2 analytically ! ! D34 D(6,8,11,13) -70.7654 calculate D2E/DX2 analytically ! ! D35 D(6,8,11,14) 52.0992 calculate D2E/DX2 analytically ! ! D36 D(9,8,11,12) -60.1177 calculate D2E/DX2 analytically ! ! D37 D(9,8,11,13) 54.0837 calculate D2E/DX2 analytically ! ! D38 D(9,8,11,14) 176.9484 calculate D2E/DX2 analytically ! ! D39 D(10,8,11,12) 53.2291 calculate D2E/DX2 analytically ! ! D40 D(10,8,11,13) 167.4305 calculate D2E/DX2 analytically ! ! D41 D(10,8,11,14) -69.7049 calculate D2E/DX2 analytically ! ! D42 D(8,10,12,11) 49.9237 calculate D2E/DX2 analytically ! ! D43 D(8,11,12,10) -22.8576 calculate D2E/DX2 analytically ! ! D44 D(13,11,12,10) -112.7913 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,10) 90.2533 calculate D2E/DX2 analytically ! ! D46 D(8,11,14,1) -0.0306 calculate D2E/DX2 analytically ! ! D47 D(8,11,14,15) -102.4779 calculate D2E/DX2 analytically ! ! D48 D(8,11,14,16) 101.9641 calculate D2E/DX2 analytically ! ! D49 D(12,11,14,1) -102.0502 calculate D2E/DX2 analytically ! ! D50 D(12,11,14,15) 155.5024 calculate D2E/DX2 analytically ! ! D51 D(12,11,14,16) -0.0555 calculate D2E/DX2 analytically ! ! D52 D(13,11,14,1) 102.469 calculate D2E/DX2 analytically ! ! D53 D(13,11,14,15) 0.0217 calculate D2E/DX2 analytically ! ! D54 D(13,11,14,16) -155.5363 calculate D2E/DX2 analytically ! ! D55 D(1,14,16,2) 22.8384 calculate D2E/DX2 analytically ! ! D56 D(11,14,16,2) -90.2538 calculate D2E/DX2 analytically ! ! D57 D(15,14,16,2) 112.7174 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 0.481969 1.380751 -0.504825 2 1 0 0.143351 1.036667 -1.477108 3 1 0 0.444516 2.456234 -0.393249 4 6 0 1.307554 0.612904 0.290444 5 1 0 1.927029 1.085048 1.052498 6 6 0 1.206645 -0.794590 0.286656 7 1 0 1.752212 -1.354393 1.045826 8 6 0 0.279974 -1.432485 -0.512251 9 1 0 0.089962 -2.492367 -0.406739 10 1 0 -0.005439 -1.038460 -1.482697 11 6 0 -1.501674 -0.586353 0.248707 12 1 0 -2.065611 -1.101725 -0.518668 13 1 0 -1.380400 -1.150848 1.165381 14 6 0 -1.403496 0.791907 0.252106 15 1 0 -1.203419 1.329137 1.171293 16 1 0 -1.887591 1.385840 -0.512930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085536 0.000000 3 H 1.081904 1.811249 0.000000 4 C 1.379722 2.158515 2.147123 0.000000 5 H 2.144969 3.095602 2.483581 1.089676 0.000000 6 C 2.425635 2.755896 3.407487 1.411112 2.153719 7 H 3.391025 3.830248 4.278070 2.153736 2.445706 8 C 2.820488 2.654492 3.894017 2.425667 3.391047 9 H 3.894141 3.688174 4.961305 3.407536 4.278093 10 H 2.654502 2.080462 3.688122 2.755900 3.830265 11 C 2.893466 2.884223 3.668392 3.054787 3.898161 12 H 3.557111 3.220379 4.356092 3.869478 4.815777 13 H 3.559072 3.753637 4.332515 3.331881 3.993877 14 C 2.115339 2.332986 2.569361 2.717224 3.437870 15 H 2.377513 2.985525 2.536499 2.755698 3.142196 16 H 2.369579 2.275145 2.568811 3.384049 4.134291 6 7 8 9 10 6 C 0.000000 7 H 1.089661 0.000000 8 C 1.379812 2.145038 0.000000 9 H 2.147143 2.483547 1.081937 0.000000 10 H 2.158525 3.095574 1.085579 1.811252 0.000000 11 C 2.716577 3.437013 2.114064 2.568229 2.332569 12 H 3.383864 4.133673 2.368799 2.567665 2.275447 13 H 2.755336 3.141493 2.377101 2.536375 2.985877 14 C 3.054669 3.898088 2.892444 3.667554 2.883461 15 H 3.331848 3.994100 3.558277 4.332080 3.752910 16 H 3.868838 4.815263 3.555460 4.354593 3.218722 11 12 13 14 15 11 C 0.000000 12 H 1.082819 0.000000 13 H 1.083352 1.818776 0.000000 14 C 1.381757 2.149030 2.146836 0.000000 15 H 2.146911 3.083575 2.486300 1.083306 0.000000 16 H 2.149086 2.493934 3.083627 1.082766 1.818767 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 0.384194 -1.409394 0.509593 2 1 0 0.067356 -1.040498 1.480118 3 1 0 0.273571 -2.480078 0.400439 4 6 0 1.262438 -0.701817 -0.285175 5 1 0 1.850166 -1.217146 -1.044389 6 6 0 1.258011 0.709288 -0.284974 7 1 0 1.842571 1.228548 -1.043934 8 6 0 0.375046 1.411079 0.509849 9 1 0 0.258239 2.481203 0.401318 10 1 0 0.060814 1.039953 1.480419 11 6 0 -1.458297 0.686835 -0.254080 12 1 0 -1.987676 1.241506 0.510509 13 1 0 -1.296303 1.239391 -1.171735 14 6 0 -1.454598 -0.694918 -0.253967 15 1 0 -1.289324 -1.246899 -1.171330 16 1 0 -1.980179 -1.252417 0.511109 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991884 3.8662436 2.4556875 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.726021739602 -2.663368741927 0.962991716510 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.127284618222 -1.966257040079 2.797018144732 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 0.516975026584 -4.686668306988 0.756720232042 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.385662080886 -1.326242395449 -0.538902326018 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.496306981489 -2.300072592643 -1.973609219119 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 C6 Shell 6 SP 6 bf 12 - 15 2.377296455501 1.340360386569 -0.538522544457 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 16 - 16 3.481954693384 2.321619832593 -1.972748719166 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 C8 Shell 8 SP 6 bf 17 - 20 0.708733985395 2.666553195209 0.963474670689 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 H9 Shell 9 S 6 bf 21 - 21 0.488001309064 4.688793542886 0.758381912923 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 22 - 22 0.114922353326 1.965227063907 2.797585697657 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 C11 Shell 11 SP 6 bf 23 - 26 -2.755782854216 1.297929159629 -0.480141735826 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 H12 Shell 12 S 6 bf 27 - 27 -3.756163168912 2.346105895211 0.964721809437 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 28 - 28 -2.449657443373 2.342108817219 -2.214258970320 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -2.748791428326 -1.313204011193 -0.479928978528 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.436469127681 -2.356297862580 -2.213492355640 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 -3.741995115158 -2.366724906550 0.965856653244 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 144.0474517681 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: "chk.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) = 0.112860206520 A.U. after 2 cycles NFock= 1 Conv=0.16D-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=3.91D+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=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.56D-07 Max=2.52D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=6.48D-08 Max=8.93D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.72D-08 Max=1.76D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.57D-09 Max=1.28D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75185 1 1 C 1S 0.34927 -0.09003 -0.47049 0.36873 0.04123 2 1PX 0.04117 -0.11773 -0.05589 -0.05820 0.16467 3 1PY 0.09860 -0.04020 0.01096 -0.08513 0.02355 4 1PZ -0.05783 0.03558 0.05754 0.12098 -0.05081 5 2 H 1S 0.16150 -0.00801 -0.17525 0.23630 -0.03412 6 3 H 1S 0.12141 -0.01662 -0.22678 0.21653 -0.00739 7 4 C 1S 0.42074 -0.30444 -0.28748 -0.26954 0.18327 8 1PX -0.08938 -0.01550 0.08250 -0.14925 0.01647 9 1PY 0.06824 -0.06920 0.20501 -0.20449 -0.12107 10 1PZ 0.05901 -0.01172 -0.06468 0.17737 0.00858 11 5 H 1S 0.13871 -0.12381 -0.13503 -0.18302 0.11920 12 6 C 1S 0.42078 -0.30364 0.28818 -0.26969 -0.18315 13 1PX -0.08899 -0.01619 -0.08373 -0.15052 -0.01558 14 1PY -0.06878 0.06967 0.20429 0.20339 -0.12123 15 1PZ 0.05899 -0.01152 0.06472 0.17739 -0.00884 16 7 H 1S 0.13872 -0.12345 0.13534 -0.18310 -0.11903 17 8 C 1S 0.34945 -0.08861 0.47067 0.36862 -0.04146 18 1PX 0.04176 -0.11795 0.05616 -0.05876 -0.16490 19 1PY -0.09831 0.03944 0.01130 0.08475 0.02260 20 1PZ -0.05786 0.03537 -0.05759 0.12107 0.05056 21 9 H 1S 0.12149 -0.01596 0.22683 0.21650 0.00732 22 10 H 1S 0.16157 -0.00749 0.17523 0.23628 0.03381 23 11 C 1S 0.27712 0.50633 0.11859 -0.12786 0.40900 24 1PX 0.04612 -0.04444 0.03270 0.05717 -0.03779 25 1PY -0.06269 -0.14402 0.08551 0.08342 0.27830 26 1PZ 0.01258 -0.00507 0.01097 0.06223 -0.00326 27 12 H 1S 0.11324 0.21080 0.07901 -0.01894 0.28969 28 13 H 1S 0.11896 0.19674 0.08176 -0.05935 0.27194 29 14 C 1S 0.27699 0.50600 -0.12013 -0.12818 -0.40899 30 1PX 0.04574 -0.04525 -0.03294 0.05759 0.03611 31 1PY 0.06302 0.14401 0.08483 -0.08288 0.27856 32 1PZ 0.01255 -0.00511 -0.01089 0.06218 0.00312 33 15 H 1S 0.11890 0.19651 -0.08239 -0.05950 -0.27196 34 16 H 1S 0.11319 0.21056 -0.07966 -0.01913 -0.28972 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S 0.23983 0.06003 -0.00913 -0.00424 0.02866 2 1PX -0.14956 0.01655 -0.08281 -0.24076 -0.00982 3 1PY -0.11976 -0.34610 -0.09904 -0.04886 -0.05035 4 1PZ 0.25292 -0.15551 0.15885 0.30685 0.14750 5 2 H 1S 0.24387 -0.14813 0.10470 0.23689 0.10477 6 3 H 1S 0.18749 0.26307 0.05777 0.03519 0.03478 7 4 C 1S -0.28060 0.00144 0.02497 -0.01983 -0.01994 8 1PX -0.07098 0.13115 0.20747 0.18558 0.14078 9 1PY 0.16632 -0.29682 0.03873 0.28669 -0.05484 10 1PZ 0.11738 -0.23174 -0.13227 -0.16010 -0.07136 11 5 H 1S -0.25956 0.24398 0.13820 0.04728 0.10253 12 6 C 1S 0.28061 0.00130 0.02515 -0.01995 -0.01961 13 1PX 0.06993 0.12927 0.20785 0.18736 0.13979 14 1PY 0.16693 0.29764 -0.03727 -0.28553 0.05572 15 1PZ -0.11744 -0.23155 -0.13240 -0.16011 -0.07035 16 7 H 1S 0.25966 0.24383 0.13843 0.04714 0.10195 17 8 C 1S -0.23978 0.06018 -0.00933 -0.00421 0.02891 18 1PX 0.15023 0.01442 -0.08343 -0.24106 -0.00970 19 1PY -0.11857 0.34634 0.09844 0.04744 0.04775 20 1PZ -0.25312 -0.15523 0.15877 0.30677 0.14827 21 9 H 1S -0.18734 0.26320 0.05767 0.03532 0.03302 22 10 H 1S -0.24398 -0.14800 0.10455 0.23680 0.10584 23 11 C 1S 0.14382 0.01021 -0.00302 -0.02074 0.02213 24 1PX -0.03209 -0.00583 -0.20037 0.10929 0.11727 25 1PY 0.09355 0.09562 0.04419 0.19112 -0.56105 26 1PZ -0.04998 -0.13627 0.42615 -0.22197 -0.02971 27 12 H 1S 0.07755 -0.02124 0.28218 -0.07451 -0.25511 28 13 H 1S 0.12488 0.11904 -0.24206 0.19871 -0.17012 29 14 C 1S -0.14378 0.01048 -0.00308 -0.02076 0.02202 30 1PX 0.03158 -0.00536 -0.20001 0.11038 0.11415 31 1PY 0.09378 -0.09583 -0.04515 -0.19055 0.56169 32 1PZ 0.04947 -0.13631 0.42620 -0.22208 -0.03014 33 15 H 1S -0.12461 0.11925 -0.24210 0.19880 -0.16998 34 16 H 1S -0.07775 -0.02112 0.28214 -0.07459 -0.25530 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.05081 -0.00634 -0.05276 0.00572 -0.01050 2 1PX 0.08620 0.31401 -0.10985 0.07494 -0.10621 3 1PY 0.48484 0.04688 0.01175 -0.32958 0.05682 4 1PZ 0.11817 0.22236 0.29762 -0.03717 0.23675 5 2 H 1S 0.18696 0.08854 0.20171 -0.15826 0.18460 6 3 H 1S -0.34731 -0.08409 -0.05501 0.26959 -0.06279 7 4 C 1S 0.06363 0.02220 0.06583 0.04701 0.02026 8 1PX -0.14227 0.28210 0.25488 0.04136 0.14702 9 1PY 0.00330 -0.18361 -0.02715 0.38719 0.00554 10 1PZ 0.20137 0.27856 -0.20328 0.19818 -0.13774 11 5 H 1S -0.12668 0.05108 0.27343 -0.22219 0.16208 12 6 C 1S -0.06371 0.02399 -0.06531 0.04692 -0.02030 13 1PX 0.14329 0.28713 -0.24743 0.04334 -0.14731 14 1PY 0.00482 0.18600 -0.02363 -0.38698 0.00523 15 1PZ -0.20131 0.27376 0.21008 0.19865 0.13738 16 7 H 1S 0.12722 0.05782 -0.27176 -0.22277 -0.16174 17 8 C 1S -0.05067 -0.00769 0.05259 0.00576 0.01051 18 1PX -0.08879 0.31177 0.11779 0.07349 0.10575 19 1PY 0.48453 -0.04576 0.01109 0.33025 0.05699 20 1PZ -0.11706 0.23017 -0.29173 -0.03754 -0.23679 21 9 H 1S 0.34738 -0.08575 0.05258 0.26980 0.06235 22 10 H 1S -0.18640 0.09396 -0.19918 -0.15872 -0.18444 23 11 C 1S -0.02229 0.01003 0.00123 0.00353 0.00033 24 1PX 0.00044 -0.30500 0.11542 -0.16821 -0.15849 25 1PY -0.00498 0.03331 0.00256 -0.10912 0.00056 26 1PZ -0.04565 -0.18612 -0.27213 -0.04915 0.37585 27 12 H 1S -0.03561 0.02776 -0.20510 -0.00871 0.28240 28 13 H 1S 0.02408 0.08919 0.20091 -0.03141 -0.27949 29 14 C 1S 0.02244 0.01006 -0.00096 0.00362 -0.00034 30 1PX -0.00011 -0.30148 -0.12285 -0.16859 0.15854 31 1PY -0.00208 -0.03502 0.00110 0.10818 0.00137 32 1PZ 0.04529 -0.19293 0.26749 -0.04937 -0.37571 33 15 H 1S -0.02487 0.09418 -0.19865 -0.03124 0.27937 34 16 H 1S 0.03433 0.02226 0.20575 -0.00897 -0.28238 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S -0.05896 -0.04240 -0.08129 0.01780 0.04914 2 1PX 0.46961 0.01905 0.48027 0.03266 -0.34797 3 1PY -0.16002 -0.03262 -0.14339 0.00578 0.09713 4 1PZ 0.26282 -0.05166 0.28359 0.02300 -0.17975 5 2 H 1S -0.01005 -0.09671 0.01165 0.07277 -0.01733 6 3 H 1S 0.04162 0.00733 0.00704 0.00183 0.02130 7 4 C 1S -0.00025 0.00637 -0.00421 -0.01679 0.05366 8 1PX 0.21862 0.33440 -0.22753 -0.34479 0.30369 9 1PY -0.03531 -0.01959 0.04661 0.00848 -0.00196 10 1PZ 0.26440 0.28751 -0.20772 -0.29349 0.29842 11 5 H 1S -0.05398 -0.00478 -0.03361 0.01082 -0.00105 12 6 C 1S 0.00071 0.00637 -0.00430 0.01677 -0.05371 13 1PX -0.19430 0.34877 -0.23026 0.34249 -0.30368 14 1PY -0.03515 0.02412 -0.04810 0.01010 -0.00383 15 1PZ -0.24353 0.30539 -0.21033 0.29152 -0.29863 16 7 H 1S 0.05342 -0.00851 -0.03349 -0.01115 0.00097 17 8 C 1S 0.05602 -0.04649 -0.08128 -0.01862 -0.04936 18 1PX -0.46580 0.05131 0.47932 -0.02781 0.34796 19 1PY -0.15993 0.04391 0.14602 0.00708 0.09931 20 1PZ -0.26568 -0.03331 0.28369 -0.02005 0.18008 21 9 H 1S -0.04098 0.01009 0.00714 -0.00188 -0.02128 22 10 H 1S 0.00318 -0.09726 0.01239 -0.07273 0.01732 23 11 C 1S -0.02292 0.07605 0.04503 0.07043 0.05859 24 1PX 0.23438 0.46900 0.21132 0.48793 0.34851 25 1PY -0.01853 0.10206 0.04239 0.07191 0.05736 26 1PZ 0.11529 0.18193 0.08981 0.19746 0.14660 27 12 H 1S -0.05188 0.01193 0.04883 -0.04288 0.00082 28 13 H 1S -0.07482 0.02605 0.04291 -0.03107 -0.00190 29 14 C 1S 0.02816 0.07410 0.04569 -0.06978 -0.05836 30 1PX -0.20127 0.48504 0.21692 -0.48637 -0.34846 31 1PY -0.02677 -0.09776 -0.04189 0.06866 0.05527 32 1PZ -0.10247 0.18939 0.09189 -0.19651 -0.14632 33 15 H 1S 0.07643 0.02092 0.04257 0.03147 0.00199 34 16 H 1S 0.05244 0.00823 0.04828 0.04322 -0.00078 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.03946 -0.14394 -0.02925 -0.01864 0.14508 2 1PX 0.12920 -0.21991 -0.00114 -0.00907 0.10786 3 1PY 0.22615 -0.09012 0.00166 -0.04000 0.40411 4 1PZ -0.02678 0.31176 -0.00553 -0.01831 0.08030 5 2 H 1S -0.07528 -0.20576 0.01968 0.03860 -0.28616 6 3 H 1S 0.24686 0.04534 0.02634 -0.02825 0.29832 7 4 C 1S 0.14351 0.07190 -0.00611 0.02411 -0.24139 8 1PX 0.05515 -0.29635 0.00667 -0.00114 0.07148 9 1PY 0.56935 -0.06358 -0.03707 -0.01717 0.15114 10 1PZ -0.04711 0.29521 0.00639 0.00457 -0.06946 11 5 H 1S 0.11091 0.31072 -0.01456 -0.02075 0.16603 12 6 C 1S -0.14332 0.07239 0.00636 0.02409 -0.24259 13 1PX -0.05916 -0.29699 -0.00656 -0.00122 0.07312 14 1PY 0.56911 0.06095 -0.03697 0.01731 -0.15025 15 1PZ 0.04763 0.29518 -0.00629 0.00460 -0.06996 16 7 H 1S -0.11061 0.31076 0.01445 -0.02080 0.16616 17 8 C 1S -0.03965 -0.14408 0.02916 -0.01872 0.14568 18 1PX -0.13088 -0.22052 0.00100 -0.00933 0.11089 19 1PY 0.22566 0.08839 0.00220 0.03998 -0.40385 20 1PZ 0.02725 0.31206 0.00550 -0.01830 0.07952 21 9 H 1S -0.24697 0.04579 -0.02683 -0.02823 0.29811 22 10 H 1S 0.07510 -0.20603 -0.01941 0.03869 -0.28598 23 11 C 1S -0.01086 0.00310 -0.20508 -0.02469 0.01612 24 1PX -0.00030 0.01146 -0.06967 0.17252 0.00040 25 1PY 0.02359 0.00183 0.62735 -0.02173 0.01647 26 1PZ -0.00047 -0.00452 -0.02665 -0.39944 -0.04779 27 12 H 1S -0.00912 0.00539 -0.16503 0.41284 0.02795 28 13 H 1S -0.00328 -0.00743 -0.16727 -0.36563 -0.06347 29 14 C 1S 0.01089 0.00308 0.20525 -0.02516 0.01630 30 1PX 0.00017 0.01139 0.06664 0.17181 0.00059 31 1PY 0.02358 -0.00189 0.62763 0.02088 -0.01594 32 1PZ 0.00051 -0.00454 0.02539 -0.39919 -0.04764 33 15 H 1S 0.00330 -0.00750 0.16605 -0.36582 -0.06325 34 16 H 1S 0.00904 0.00535 0.16591 0.41199 0.02803 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.21353 0.16658 0.39958 -0.00855 0.18669 2 1PX -0.23202 -0.01960 -0.04548 -0.01070 -0.05015 3 1PY -0.04012 0.11595 -0.14243 0.01542 -0.36984 4 1PZ 0.34140 0.15095 0.14476 -0.01126 -0.00729 5 2 H 1S -0.20116 -0.31385 -0.32130 -0.00285 -0.02523 6 3 H 1S 0.14806 0.00177 -0.38406 0.00038 -0.43424 7 4 C 1S 0.35246 -0.34047 -0.00680 -0.07382 0.15214 8 1PX -0.24877 -0.13147 0.05811 -0.04260 -0.07933 9 1PY -0.03212 -0.05562 0.03307 0.00457 0.28363 10 1PZ 0.17420 0.15576 -0.08036 0.07042 0.10137 11 5 H 1S -0.04814 0.40005 -0.05138 0.11429 0.10929 12 6 C 1S -0.35200 0.34007 -0.00572 0.07380 -0.15063 13 1PX 0.24853 0.13173 0.05851 0.04246 0.07793 14 1PY -0.03025 -0.05499 -0.03328 0.00485 0.28530 15 1PZ -0.17366 -0.15555 -0.08070 -0.07033 -0.10192 16 7 H 1S 0.04829 -0.39951 -0.05220 -0.11417 -0.11129 17 8 C 1S 0.21318 -0.16714 0.39974 0.00812 -0.18654 18 1PX 0.23197 0.01909 -0.04627 0.01078 0.05162 19 1PY -0.03734 0.11572 0.14292 0.01543 -0.36966 20 1PZ -0.34142 -0.15140 0.14484 0.01113 0.00829 21 9 H 1S -0.14897 -0.00106 -0.38481 -0.00001 0.43426 22 10 H 1S 0.20173 0.31444 -0.32108 0.00323 0.02415 23 11 C 1S 0.00714 -0.08906 0.09928 0.47109 -0.02651 24 1PX -0.01919 0.03848 -0.02276 -0.13200 -0.00513 25 1PY -0.00773 0.02384 0.06767 -0.03123 0.04042 26 1PZ -0.00270 -0.01448 -0.01962 0.06213 0.02911 27 12 H 1S -0.00316 0.07172 -0.07821 -0.40791 -0.02349 28 13 H 1S -0.00435 0.03605 -0.10349 -0.25344 0.01860 29 14 C 1S -0.00715 0.08891 0.09914 -0.47049 0.02695 30 1PX 0.01920 -0.03853 -0.02224 0.13194 0.00485 31 1PY -0.00761 0.02372 -0.06816 -0.03094 0.04010 32 1PZ 0.00281 0.01457 -0.01954 -0.06248 -0.02920 33 15 H 1S 0.00446 -0.03586 -0.10357 0.25264 -0.01906 34 16 H 1S 0.00307 -0.07162 -0.07823 0.40750 0.02311 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09283 0.00190 0.10138 -0.31195 2 1PX 0.12702 0.00423 -0.04626 0.02386 3 1PY -0.14366 0.02452 0.01082 -0.08958 4 1PZ -0.22896 0.01084 0.05668 -0.17372 5 2 H 1S 0.17216 -0.01692 -0.12786 0.38469 6 3 H 1S -0.20020 0.02397 -0.06177 0.10433 7 4 C 1S -0.29783 -0.01253 0.01755 -0.06272 8 1PX -0.06887 0.01066 0.03820 -0.19820 9 1PY 0.24390 -0.02378 -0.01456 0.05139 10 1PZ 0.12836 -0.01421 -0.02819 0.26138 11 5 H 1S 0.39648 -0.01129 -0.05079 0.28379 12 6 C 1S -0.29857 0.01278 0.01759 0.06278 13 1PX -0.06728 -0.00992 0.03885 0.19775 14 1PY -0.24300 -0.02363 0.01535 0.05275 15 1PZ 0.12808 0.01374 -0.02912 -0.26121 16 7 H 1S 0.39631 0.01051 -0.05184 -0.28373 17 8 C 1S 0.09196 -0.00040 0.10206 0.31138 18 1PX 0.12623 -0.00505 -0.04613 -0.02309 19 1PY 0.14280 0.02423 -0.01172 -0.08968 20 1PZ -0.22848 -0.00999 0.05714 0.17347 21 9 H 1S -0.19814 -0.02479 -0.06156 -0.10404 22 10 H 1S 0.17186 0.01496 -0.12885 -0.38405 23 11 C 1S -0.04507 -0.11029 -0.35807 -0.06445 24 1PX 0.00385 -0.16355 0.05421 -0.01036 25 1PY -0.03312 0.00280 -0.27266 -0.01596 26 1PZ 0.00757 0.45134 0.04422 -0.00118 27 12 H 1S 0.04073 -0.26838 0.33307 0.05563 28 13 H 1S 0.04565 0.42897 0.37078 0.05634 29 14 C 1S -0.04506 0.10484 -0.36033 0.06511 30 1PX 0.00369 0.16442 0.05032 0.01036 31 1PY 0.03328 0.00773 0.27319 -0.01642 32 1PZ 0.00735 -0.45099 0.05076 0.00111 33 15 H 1S 0.04557 -0.42364 0.37768 -0.05702 34 16 H 1S 0.04091 0.27377 0.32974 -0.05629 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03109 0.98528 3 1PY -0.03060 -0.00325 1.08810 4 1PZ 0.03545 -0.02449 0.04785 1.07120 5 2 H 1S 0.55218 -0.24781 0.30565 0.70772 0.85079 6 3 H 1S 0.55288 -0.07044 -0.80690 -0.10583 -0.00634 7 4 C 1S 0.29856 0.33317 0.25720 -0.27036 0.00167 8 1PX -0.36326 0.19863 -0.34343 0.51603 0.02990 9 1PY -0.24004 -0.30586 -0.06858 0.18238 0.00617 10 1PZ 0.25184 0.62720 0.12964 0.07686 0.00067 11 5 H 1S -0.01270 -0.01417 -0.00706 0.02011 0.07759 12 6 C 1S -0.00276 -0.00238 -0.01312 -0.00891 -0.01653 13 1PX -0.00711 0.00218 -0.01880 -0.01478 -0.03887 14 1PY 0.00746 0.02561 0.01555 -0.00074 0.01697 15 1PZ -0.01581 -0.02079 -0.00120 -0.01490 -0.03439 16 7 H 1S 0.03983 0.05901 0.02686 -0.02001 0.00759 17 8 C 1S -0.03375 0.04154 -0.02935 0.01853 0.00452 18 1PX 0.04123 -0.22929 0.07148 -0.12778 -0.00079 19 1PY 0.02956 -0.07302 0.02696 -0.04495 -0.01640 20 1PZ 0.01847 -0.12811 0.04422 -0.11508 0.00242 21 9 H 1S 0.01343 -0.01327 0.00993 -0.00219 0.00060 22 10 H 1S 0.00453 -0.00093 0.01641 0.00241 0.04883 23 11 C 1S -0.00427 -0.00868 -0.00410 -0.01255 -0.00851 24 1PX -0.03243 0.00880 -0.00740 -0.01810 -0.05376 25 1PY -0.00101 -0.02250 0.01008 -0.01460 -0.00749 26 1PZ -0.01397 0.00305 -0.00281 -0.00979 -0.01923 27 12 H 1S 0.00897 -0.03449 0.01409 -0.02082 0.00584 28 13 H 1S 0.00881 -0.03345 0.01331 -0.01842 0.00253 29 14 C 1S 0.01366 -0.10898 0.04788 -0.06660 0.00531 30 1PX 0.13443 -0.40047 0.14796 -0.22207 0.02226 31 1PY -0.01900 0.08464 -0.01667 0.04924 0.00140 32 1PZ 0.04795 -0.17387 0.05742 -0.09423 0.01237 33 15 H 1S 0.00667 -0.01392 0.00267 -0.01081 0.00103 34 16 H 1S -0.00044 -0.02489 0.00033 -0.01252 0.00613 6 7 8 9 10 6 3 H 1S 0.86533 7 4 C 1S -0.01343 1.10056 8 1PX 0.01600 0.05286 1.00970 9 1PY 0.00257 -0.02881 -0.02686 0.99289 10 1PZ -0.00268 -0.03463 -0.00535 0.02303 1.05065 11 5 H 1S -0.01991 0.56719 0.42666 -0.37863 -0.56423 12 6 C 1S 0.04892 0.28490 0.01507 0.48761 0.03098 13 1PX 0.00332 0.01810 0.36980 0.01675 0.24246 14 1PY -0.06704 -0.48751 -0.01043 -0.64803 -0.01590 15 1PZ 0.00972 0.03081 0.24243 0.01714 0.31147 16 7 H 1S 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0.86250 12 6 C 1S -0.01954 1.10057 13 1PX -0.00772 0.05270 1.00942 14 1PY 0.01993 0.02917 0.02699 0.99327 15 1PZ -0.01000 -0.03459 -0.00512 -0.02305 1.05075 16 7 H 1S -0.01510 0.56721 0.42433 0.38149 -0.56404 17 8 C 1S 0.03981 0.29850 -0.36493 0.23762 0.25169 18 1PX 0.05921 0.33486 0.19414 0.30738 0.62807 19 1PY -0.02649 -0.25500 0.34482 -0.06442 -0.12578 20 1PZ -0.02000 -0.27036 0.51715 -0.17913 0.07683 21 9 H 1S -0.01274 -0.01343 0.01607 -0.00246 -0.00264 22 10 H 1S 0.00759 0.00167 0.02996 -0.00597 0.00070 23 11 C 1S 0.00346 -0.00181 0.02101 0.00436 0.02368 24 1PX 0.00329 -0.00221 -0.00778 0.00043 -0.01331 25 1PY 0.00008 -0.00068 0.02384 0.00606 0.02093 26 1PZ 0.00161 0.00572 0.00271 0.00785 0.00326 27 12 H 1S 0.00248 0.00803 0.03163 0.00806 0.03359 28 13 H 1S 0.00308 0.00072 0.02824 0.00438 0.02080 29 14 C 1S 0.00420 -0.00624 0.03930 0.00591 0.02947 30 1PX 0.02532 -0.01331 0.21640 0.02392 0.17282 31 1PY -0.00135 0.00008 -0.02868 -0.00580 -0.02414 32 1PZ 0.00860 -0.00548 0.08630 0.01136 0.06746 33 15 H 1S 0.00669 0.00161 -0.00247 0.00098 -0.00103 34 16 H 1S 0.00015 0.00203 -0.00864 -0.00214 -0.00718 16 17 18 19 20 16 7 H 1S 0.86249 17 8 C 1S -0.01270 1.12397 18 1PX -0.01422 -0.03128 0.98509 19 1PY 0.00697 0.03038 0.00260 1.08815 20 1PZ 0.02011 0.03545 -0.02427 -0.04801 1.07111 21 9 H 1S -0.01991 0.55285 -0.07518 0.80655 -0.10541 22 10 H 1S 0.07757 0.55214 -0.24573 -0.30738 0.70772 23 11 C 1S 0.00421 0.01380 -0.10902 -0.04864 -0.06680 24 1PX 0.02529 0.13463 -0.39913 -0.15021 -0.22192 25 1PY 0.00149 0.01986 -0.08695 -0.01801 -0.05059 26 1PZ 0.00861 0.04813 -0.17373 -0.05852 -0.09430 27 12 H 1S 0.00015 -0.00043 -0.02492 -0.00047 -0.01253 28 13 H 1S 0.00670 0.00666 -0.01386 -0.00275 -0.01078 29 14 C 1S 0.00346 -0.00427 -0.00869 0.00406 -0.01254 30 1PX 0.00330 -0.03247 0.00852 0.00734 -0.01823 31 1PY -0.00006 0.00082 0.02250 0.01027 0.01450 32 1PZ 0.00160 -0.01399 0.00302 0.00282 -0.00979 33 15 H 1S 0.00308 0.00883 -0.03336 -0.01351 -0.01841 34 16 H 1S 0.00246 0.00896 -0.03430 -0.01426 -0.02078 21 22 23 24 25 21 9 H 1S 0.86535 22 10 H 1S -0.00635 0.85080 23 11 C 1S -0.00498 0.00531 1.11899 24 1PX -0.00255 0.02222 -0.01126 1.02287 25 1PY 0.00106 -0.00130 0.05834 -0.00968 1.02270 26 1PZ -0.00025 0.01234 -0.00607 -0.03901 -0.00826 27 12 H 1S 0.00680 0.00606 0.55471 -0.38514 0.39757 28 13 H 1S 0.00617 0.00107 0.55442 0.14315 0.39681 29 14 C 1S 0.00904 -0.00851 0.30557 0.07520 -0.49414 30 1PX -0.00551 -0.05391 0.07274 0.66166 0.05540 31 1PY 0.01367 0.00719 0.49450 -0.04816 -0.64641 32 1PZ -0.00216 -0.01925 0.03026 0.22458 0.02080 33 15 H 1S -0.00233 0.00253 -0.00745 -0.01685 0.01199 34 16 H 1S -0.00197 0.00585 -0.00971 -0.01900 0.01496 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S 0.59503 0.86255 28 13 H 1S -0.69522 -0.01059 0.85615 29 14 C 1S 0.03028 -0.00971 -0.00744 1.11902 30 1PX 0.22479 -0.01903 -0.01683 -0.01098 1.02283 31 1PY -0.01938 -0.01505 -0.01206 -0.05841 0.00963 32 1PZ 0.19349 -0.01897 0.00264 -0.00607 -0.03901 33 15 H 1S 0.00265 0.07691 -0.02616 0.55447 0.14547 34 16 H 1S -0.01895 -0.02606 0.07692 0.55475 -0.38250 31 32 33 34 31 1PY 1.02281 32 1PZ 0.00805 1.11573 33 15 H 1S -0.39624 -0.69502 0.85614 34 16 H 1S -0.39961 0.59535 -0.01059 0.86256 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98528 3 1PY 0.00000 0.00000 1.08810 4 1PZ 0.00000 0.00000 0.00000 1.07120 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85079 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86533 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00970 9 1PY 0.00000 0.00000 0.00000 0.99289 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05065 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S 0.00000 1.10057 13 1PX 0.00000 0.00000 1.00942 14 1PY 0.00000 0.00000 0.00000 0.99327 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05075 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86249 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98509 19 1PY 0.00000 0.00000 0.00000 1.08815 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07111 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86535 22 10 H 1S 0.00000 0.85080 23 11 C 1S 0.00000 0.00000 1.11899 24 1PX 0.00000 0.00000 0.00000 1.02287 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02270 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85615 29 14 C 1S 0.00000 0.00000 0.00000 1.11902 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02283 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02281 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86256 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98528 3 1PY 1.08810 4 1PZ 1.07120 5 2 H 1S 0.85079 6 3 H 1S 0.86533 7 4 C 1S 1.10056 8 1PX 1.00970 9 1PY 0.99289 10 1PZ 1.05065 11 5 H 1S 0.86250 12 6 C 1S 1.10057 13 1PX 1.00942 14 1PY 0.99327 15 1PZ 1.05075 16 7 H 1S 0.86249 17 8 C 1S 1.12397 18 1PX 0.98509 19 1PY 1.08815 20 1PZ 1.07111 21 9 H 1S 0.86535 22 10 H 1S 0.85080 23 11 C 1S 1.11899 24 1PX 1.02287 25 1PY 1.02270 26 1PZ 1.11571 27 12 H 1S 0.86255 28 13 H 1S 0.85615 29 14 C 1S 1.11902 30 1PX 1.02283 31 1PY 1.02281 32 1PZ 1.11573 33 15 H 1S 0.85614 34 16 H 1S 0.86256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268556 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850787 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865328 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153796 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862503 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154014 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862490 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268327 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865351 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850802 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280265 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862546 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856149 0.000000 0.000000 0.000000 14 C 0.000000 4.280393 0.000000 0.000000 15 H 0.000000 0.000000 0.856137 0.000000 16 H 0.000000 0.000000 0.000000 0.862555 Mulliken charges: 1 1 C -0.268556 2 H 0.149213 3 H 0.134672 4 C -0.153796 5 H 0.137497 6 C -0.154014 7 H 0.137510 8 C -0.268327 9 H 0.134649 10 H 0.149198 11 C -0.280265 12 H 0.137454 13 H 0.143851 14 C -0.280393 15 H 0.143863 16 H 0.137445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015329 4 C -0.016299 6 C -0.016504 8 C 0.015519 11 C 0.001040 14 C 0.000915 APT charges: 1 1 C -0.219988 2 H 0.122258 3 H 0.154909 4 C -0.194022 5 H 0.154228 6 C -0.194718 7 H 0.154320 8 C -0.219485 9 H 0.154942 10 H 0.122197 11 C -0.303721 12 H 0.150712 13 H 0.135693 14 C -0.303799 15 H 0.135718 16 H 0.150680 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057179 4 C -0.039794 6 C -0.040397 8 C 0.057654 11 C -0.017317 14 C -0.017401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0007 Z= 0.1478 Tot= 0.5519 N-N= 1.440474517681D+02 E-N=-2.461448342560D+02 KE=-2.102708576821D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057664 -1.075211 2 O -0.952669 -0.971433 3 O -0.926218 -0.941262 4 O -0.805963 -0.818324 5 O -0.751846 -0.777570 6 O -0.656492 -0.680201 7 O -0.619264 -0.613091 8 O -0.588259 -0.586491 9 O -0.530475 -0.499585 10 O -0.512344 -0.489806 11 O -0.501746 -0.505151 12 O -0.462290 -0.453826 13 O -0.461050 -0.480585 14 O -0.440221 -0.447711 15 O -0.429249 -0.457706 16 O -0.327553 -0.360857 17 O -0.325326 -0.354732 18 V 0.017322 -0.260068 19 V 0.030665 -0.254563 20 V 0.098262 -0.218326 21 V 0.184946 -0.168040 22 V 0.193657 -0.188133 23 V 0.209697 -0.151705 24 V 0.210098 -0.237064 25 V 0.216292 -0.211598 26 V 0.218227 -0.178890 27 V 0.224917 -0.243706 28 V 0.229012 -0.244548 29 V 0.234956 -0.245859 30 V 0.238251 -0.189016 31 V 0.239728 -0.207082 32 V 0.244454 -0.201746 33 V 0.244616 -0.228605 34 V 0.249277 -0.209640 Total kinetic energy from orbitals=-2.102708576821D+01 Exact polarizability: 62.762 -0.013 67.155 -6.714 -0.025 33.559 Approx polarizability: 52.480 -0.015 60.149 -7.642 -0.027 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.7527 -2.5842 -1.2106 -0.1608 -0.0062 2.3587 Low frequencies --- 3.9451 145.0416 200.5447 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5133514 4.9019555 3.6313066 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 -- -948.7527 145.0416 200.5447 Red. masses -- 6.8314 2.0453 4.7276 Frc consts -- 3.6230 0.0254 0.1120 IR Inten -- 15.7328 0.5775 2.1967 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 -0.14 0.10 2 1 -0.25 0.07 -0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 3 1 0.10 -0.06 0.07 -0.06 0.04 0.14 0.26 -0.14 0.10 4 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 5 1 -0.10 0.05 -0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 6 6 -0.03 0.11 0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 7 1 -0.10 -0.05 -0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 8 6 0.33 0.09 0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.10 9 1 0.10 0.06 0.07 0.06 0.04 -0.14 -0.25 -0.14 -0.10 10 1 -0.25 -0.07 -0.17 0.10 0.12 -0.02 -0.03 -0.10 -0.01 11 6 -0.31 -0.14 -0.12 -0.07 -0.04 0.16 0.01 0.21 0.09 12 1 0.19 0.05 0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 13 1 0.19 0.05 0.08 -0.20 0.21 0.29 -0.17 0.30 0.09 14 6 -0.31 0.14 -0.12 0.07 -0.04 -0.16 -0.02 0.21 -0.09 15 1 0.19 -0.05 0.08 0.20 0.21 -0.30 0.17 0.30 -0.09 16 1 0.19 -0.05 0.08 0.02 -0.28 -0.37 0.09 0.09 -0.12 4 5 6 A A A Frequencies -- 272.3198 355.0762 406.8811 Red. masses -- 2.6565 2.7484 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4120 0.6348 1.2560 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 1 0.12 0.22 0.14 -0.02 0.47 -0.07 -0.29 -0.02 -0.13 3 1 0.03 0.06 0.35 -0.09 0.21 0.26 0.06 0.00 -0.09 4 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 0.11 0.03 0.12 5 1 -0.33 -0.04 -0.21 0.19 -0.10 0.10 0.39 -0.01 0.36 6 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 -0.11 0.03 -0.12 7 1 -0.33 0.04 -0.21 0.19 0.11 0.10 -0.39 -0.01 -0.36 8 6 0.03 -0.07 0.16 -0.01 -0.22 0.01 0.05 0.01 0.06 9 1 0.03 -0.06 0.35 -0.09 -0.21 0.26 -0.06 0.00 0.09 10 1 0.13 -0.22 0.14 -0.02 -0.47 -0.07 0.28 -0.02 0.13 11 6 0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 -0.03 0.02 12 1 0.03 0.01 -0.13 -0.09 0.01 0.01 0.17 0.03 0.01 13 1 0.20 0.00 -0.06 -0.09 0.01 0.01 0.18 -0.06 0.01 14 6 0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 -0.03 -0.02 15 1 0.20 0.00 -0.06 -0.09 -0.01 0.01 -0.18 -0.06 -0.01 16 1 0.03 -0.01 -0.13 -0.09 -0.01 0.01 -0.17 0.03 -0.01 7 8 9 A A A Frequencies -- 467.4586 592.4221 662.0170 Red. masses -- 3.6318 2.3566 1.0869 Frc consts -- 0.4676 0.4873 0.2807 IR Inten -- 3.5579 3.2337 5.9974 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 1 0.01 0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 3 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 4 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 0.02 5 1 -0.25 0.07 -0.22 -0.22 0.04 0.08 -0.03 0.00 -0.01 6 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 0.02 7 1 0.25 0.07 0.22 0.22 0.05 -0.08 -0.03 0.00 -0.01 8 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 9 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 10 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 11 6 0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 12 1 0.29 -0.06 0.14 0.00 0.00 0.01 0.41 -0.07 0.29 13 1 0.29 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.07 -0.08 14 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 15 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.47 -0.08 -0.08 16 1 -0.30 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 0.29 10 11 12 A A A Frequencies -- 712.9621 796.8022 863.1636 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7733 0.0030 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 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 3 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 -0.01 4 6 0.05 0.01 0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 5 1 -0.28 0.02 -0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 6 6 0.05 -0.01 0.03 0.07 0.02 0.03 0.01 0.00 0.00 7 1 -0.28 -0.03 -0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 8 6 0.01 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 9 1 -0.31 -0.10 -0.31 -0.41 -0.11 -0.33 0.00 0.00 0.00 10 1 0.29 0.16 0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 11 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 12 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 -0.21 -0.42 0.16 13 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 0.04 0.42 0.26 14 6 -0.03 0.00 -0.02 0.02 0.01 0.01 0.01 0.00 -0.03 15 1 0.01 0.02 -0.02 0.03 -0.02 0.03 0.05 -0.42 0.26 16 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 -0.22 0.42 0.16 13 14 15 A A A Frequencies -- 897.9780 924.2100 927.0343 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9026 26.7741 0.8800 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 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 3 1 0.32 -0.02 -0.06 0.45 -0.02 0.02 0.01 0.00 -0.02 4 6 -0.01 0.04 -0.04 0.04 0.02 0.04 0.01 0.00 -0.01 5 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 6 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 7 1 0.20 0.06 0.19 -0.33 -0.02 -0.27 0.00 0.02 0.03 8 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 9 1 0.32 0.02 -0.06 0.45 0.03 0.03 -0.01 0.00 0.02 10 1 0.27 0.26 0.21 -0.27 0.11 -0.05 0.05 -0.01 0.02 11 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.01 0.00 -0.05 12 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 0.45 0.03 0.25 13 1 -0.23 0.01 -0.07 -0.10 -0.02 -0.03 -0.46 -0.03 -0.13 14 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 15 1 -0.24 -0.01 -0.07 -0.09 0.02 -0.03 0.46 -0.02 0.13 16 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 16 17 18 A A A Frequencies -- 954.6948 973.5351 1035.6149 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4558 2.0773 0.7640 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 1 0.31 0.23 -0.01 0.20 0.00 0.07 -0.39 0.02 -0.12 3 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 -0.19 0.07 -0.27 4 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 -0.01 -0.02 -0.02 5 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 -0.03 -0.07 0.00 6 6 0.04 0.02 0.03 0.10 0.02 0.08 0.01 -0.02 0.02 7 1 -0.10 -0.11 -0.17 -0.48 -0.04 -0.42 0.03 -0.07 0.00 8 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 -0.03 0.03 -0.02 9 1 -0.04 0.11 0.42 0.17 0.01 0.05 0.19 0.08 0.27 10 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 0.39 0.02 0.12 11 6 -0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 -0.28 -0.05 -0.16 13 1 -0.21 -0.02 -0.07 -0.04 0.01 0.00 -0.29 -0.10 -0.10 14 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.20 0.02 -0.07 0.04 0.01 0.00 0.29 -0.10 0.10 16 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 0.28 -0.05 0.16 19 20 21 A A A Frequencies -- 1047.8456 1092.2264 1092.7454 Red. masses -- 1.4825 1.2278 1.3145 Frc consts -- 0.9591 0.8630 0.9248 IR Inten -- 10.1486 96.9984 16.4569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.04 -0.08 0.03 -0.06 -0.03 0.02 -0.02 2 1 0.15 0.31 -0.10 0.42 -0.09 0.16 0.18 -0.11 0.10 3 1 -0.39 -0.05 0.28 0.35 -0.05 0.17 0.20 -0.01 0.03 4 6 -0.01 0.06 0.07 0.00 0.01 0.02 0.01 -0.02 -0.01 5 1 -0.04 0.20 -0.06 0.00 0.03 0.01 0.00 -0.09 0.04 6 6 0.01 0.06 -0.07 -0.01 -0.02 0.02 -0.01 -0.01 -0.01 7 1 0.04 0.20 0.06 0.00 -0.08 -0.02 0.00 -0.05 -0.03 8 6 0.01 -0.10 0.04 -0.03 0.00 -0.03 0.08 0.04 0.05 9 1 0.39 -0.05 -0.28 0.13 0.03 0.11 -0.39 -0.04 -0.14 10 1 -0.15 0.31 0.10 0.20 0.00 0.05 -0.42 -0.15 -0.18 11 6 0.03 0.00 0.01 -0.01 0.00 -0.01 0.10 0.01 0.03 12 1 -0.13 -0.02 -0.08 0.19 0.04 0.10 -0.36 -0.11 -0.18 13 1 -0.20 -0.04 -0.05 0.22 0.08 0.08 -0.46 -0.04 -0.10 14 6 -0.03 0.00 -0.01 -0.07 0.01 -0.03 -0.06 0.01 -0.01 15 1 0.20 -0.04 0.05 0.46 -0.08 0.12 0.18 0.02 0.02 16 1 0.13 -0.01 0.08 0.38 -0.10 0.19 0.13 -0.06 0.06 22 23 24 A A A Frequencies -- 1132.4187 1176.4458 1247.8495 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1277 1.0593 1.0596 IR Inten -- 0.3246 3.2346 0.8772 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 1 0.07 -0.04 0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 3 1 0.03 0.00 0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 4 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 5 1 0.01 -0.01 0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 6 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 7 1 -0.01 -0.01 -0.01 0.20 -0.60 -0.13 -0.26 0.55 0.22 8 6 0.01 0.00 0.00 0.04 -0.04 -0.02 0.05 0.00 -0.05 9 1 -0.03 0.00 -0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 10 1 -0.07 -0.04 -0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 12 1 0.14 0.46 -0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 13 1 -0.03 -0.44 -0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 14 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 0.03 -0.44 0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 16 1 -0.14 0.46 0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 25 26 27 A A A Frequencies -- 1298.0787 1306.1319 1324.1605 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1902 0.3236 23.8846 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 1 0.19 0.42 -0.12 -0.04 0.02 -0.01 0.01 -0.02 0.01 3 1 0.16 0.02 -0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 4 6 -0.04 0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 5 1 -0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 6 6 -0.04 -0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 7 1 -0.19 0.29 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 8 6 0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 9 1 0.16 -0.01 -0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 10 1 0.19 -0.42 -0.12 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 11 6 0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 12 1 -0.03 0.00 -0.02 0.08 0.43 -0.23 -0.07 -0.39 0.28 13 1 -0.02 0.01 0.00 -0.11 0.44 0.22 0.15 -0.41 -0.26 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 15 1 -0.02 -0.01 0.00 -0.11 -0.44 0.22 -0.15 -0.41 0.26 16 1 -0.03 0.00 -0.02 0.08 -0.43 -0.23 0.07 -0.39 -0.29 28 29 30 A A A Frequencies -- 1328.2340 1388.7077 1443.9729 Red. masses -- 1.1035 2.1698 3.9006 Frc consts -- 1.1470 2.4655 4.7918 IR Inten -- 9.6735 15.5382 1.3757 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 1 0.15 0.44 -0.09 -0.01 -0.32 0.01 -0.25 0.08 -0.09 3 1 0.26 0.00 -0.42 -0.25 0.06 0.41 -0.24 -0.02 0.05 4 6 -0.02 -0.03 0.03 -0.07 0.12 0.06 0.05 0.21 -0.04 5 1 0.05 0.17 -0.05 -0.15 -0.18 0.18 -0.09 -0.03 -0.01 6 6 0.02 -0.03 -0.03 -0.07 -0.12 0.07 0.05 -0.21 -0.04 7 1 -0.06 0.17 0.05 -0.15 0.18 0.18 -0.09 0.03 -0.01 8 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 0.03 0.08 0.06 9 1 -0.26 -0.01 0.42 -0.25 -0.06 0.41 -0.24 0.02 0.05 10 1 -0.15 0.44 0.09 -0.01 0.32 0.01 -0.25 -0.08 -0.09 11 6 0.00 0.00 0.00 0.02 -0.04 0.01 -0.07 0.25 -0.03 12 1 0.00 0.00 0.01 -0.05 0.02 -0.08 0.14 -0.04 0.31 13 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 0.30 -0.05 -0.12 14 6 0.00 0.00 0.00 0.02 0.04 0.01 -0.07 -0.26 -0.03 15 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 0.30 0.06 -0.12 16 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 0.14 0.04 0.31 31 32 33 A A A Frequencies -- 1605.8974 1609.7308 2704.6822 Red. masses -- 8.9502 7.0490 1.0872 Frc consts -- 13.5994 10.7618 4.6858 IR Inten -- 1.5998 0.1676 0.7432 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 -0.12 -0.20 -0.19 0.21 0.00 0.01 0.01 2 1 0.11 -0.13 -0.01 -0.10 0.16 0.09 0.05 -0.04 -0.13 3 1 0.05 0.09 -0.05 0.02 -0.16 -0.09 -0.01 -0.08 0.00 4 6 -0.13 -0.34 0.12 0.25 0.22 -0.24 0.00 0.00 0.00 5 1 0.01 -0.04 0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 6 6 -0.15 0.35 0.13 -0.24 0.20 0.23 0.00 0.00 0.00 7 1 0.01 0.02 0.07 0.08 -0.37 -0.01 0.02 0.02 -0.03 8 6 0.12 -0.15 -0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 9 1 0.05 -0.10 -0.04 -0.02 -0.16 0.09 0.01 -0.09 0.00 10 1 0.12 0.14 -0.02 0.09 0.16 -0.09 -0.05 -0.05 0.14 11 6 0.01 0.39 0.01 0.01 0.00 0.01 -0.02 0.00 0.05 12 1 -0.11 -0.01 0.18 -0.05 -0.03 -0.02 0.24 -0.27 -0.33 13 1 0.08 0.00 -0.19 0.00 -0.02 -0.01 0.06 0.26 -0.39 14 6 0.01 -0.39 0.00 -0.01 0.02 -0.01 0.02 0.00 -0.05 15 1 0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 16 1 -0.11 0.00 0.18 0.06 -0.03 0.01 -0.24 -0.27 0.33 34 35 36 A A A Frequencies -- 2708.7084 2711.7488 2735.8087 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4437 10.0141 86.9564 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 1 -0.18 0.16 0.52 -0.17 0.16 0.49 -0.01 0.01 0.03 3 1 0.05 0.35 0.01 0.05 0.37 0.01 0.01 0.06 0.00 4 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 5 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 0.02 -0.02 -0.02 6 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 7 1 0.09 0.08 -0.11 -0.11 -0.10 0.13 0.02 0.02 -0.02 8 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 9 1 0.05 -0.36 0.01 -0.05 0.36 -0.01 0.01 -0.06 0.00 10 1 -0.18 -0.17 0.53 0.16 0.16 -0.48 -0.01 -0.01 0.03 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 12 1 0.03 -0.03 -0.04 0.06 -0.07 -0.09 -0.24 0.29 0.34 13 1 0.00 0.01 -0.02 0.01 0.07 -0.10 -0.06 -0.27 0.39 14 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.03 0.00 -0.06 15 1 0.00 -0.02 -0.02 -0.02 0.07 0.10 -0.06 0.27 0.39 16 1 0.03 0.04 -0.04 -0.06 -0.07 0.08 -0.24 -0.29 0.34 37 38 39 A A A Frequencies -- 2752.0789 2758.4392 2762.5943 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8885 90.7907 28.2418 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 1 -0.04 0.03 0.11 0.02 -0.03 -0.07 0.10 -0.13 -0.32 3 1 0.02 0.16 0.01 0.03 0.28 0.03 0.05 0.50 0.05 4 6 0.03 -0.03 -0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 5 1 -0.37 0.32 0.47 -0.16 0.14 0.20 0.01 -0.01 -0.01 6 6 -0.03 -0.03 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 7 1 0.37 0.32 -0.47 -0.16 -0.14 0.20 -0.02 -0.02 0.03 8 6 0.00 -0.02 0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 9 1 -0.02 0.16 -0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 10 1 0.04 0.03 -0.11 0.02 0.04 -0.07 -0.11 -0.13 0.32 11 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 12 1 -0.01 0.01 0.02 -0.19 0.20 0.28 0.11 -0.11 -0.16 13 1 0.01 0.02 -0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 14 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 15 1 -0.01 0.02 0.04 0.07 -0.21 -0.35 0.04 -0.13 -0.21 16 1 0.01 0.01 -0.02 -0.19 -0.19 0.28 -0.11 -0.12 0.16 40 41 42 A A A Frequencies -- 2763.7517 2771.6733 2774.1433 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0191 24.7995 140.8530 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 1 -0.07 0.07 0.21 0.09 -0.11 -0.29 -0.06 0.07 0.19 3 1 -0.01 -0.11 -0.02 0.06 0.51 0.05 -0.03 -0.27 -0.03 4 6 0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.34 0.29 0.42 -0.04 0.03 0.05 -0.04 0.03 0.05 6 6 0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.33 -0.29 0.42 -0.04 -0.03 0.04 0.04 0.03 -0.05 8 6 0.01 0.00 -0.02 -0.01 0.03 0.02 -0.01 0.01 0.01 9 1 -0.01 0.09 -0.01 0.06 -0.51 0.05 0.03 -0.25 0.03 10 1 -0.07 -0.07 0.20 0.09 0.12 -0.29 0.06 0.07 -0.18 11 6 0.00 0.01 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 12 1 0.07 -0.07 -0.10 0.13 -0.13 -0.19 0.21 -0.22 -0.30 13 1 -0.03 -0.10 0.16 -0.04 -0.12 0.21 -0.07 -0.22 0.37 14 6 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 15 1 -0.03 0.10 0.17 -0.03 0.11 0.19 0.07 -0.23 -0.38 16 1 0.07 0.08 -0.11 0.12 0.12 -0.17 -0.21 -0.22 0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24413 466.79449 734.92300 X 0.99964 -0.00122 -0.02685 Y 0.00122 1.00000 -0.00009 Z 0.02685 0.00006 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39919 3.86624 2.45569 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.8 (Joules/Mol) 81.09364 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.68 288.54 391.81 510.87 585.41 (Kelvin) 672.57 852.36 952.49 1025.79 1146.42 1241.90 1291.99 1329.73 1333.79 1373.59 1400.70 1490.02 1507.61 1571.47 1572.21 1629.30 1692.64 1795.37 1867.64 1879.23 1905.17 1911.03 1998.04 2077.55 2310.53 2316.04 3891.43 3897.22 3901.60 3936.21 3959.62 3968.77 3974.75 3976.42 3987.81 3991.37 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 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 0.129041D-45 -45.889272 -105.663953 Total V=0 0.357036D+14 13.552712 31.206272 Vib (Bot) 0.328760D-58 -58.483121 -134.662362 Vib (Bot) 1 0.139997D+01 0.146120 0.336454 Vib (Bot) 2 0.994062D+00 -0.002587 -0.005956 Vib (Bot) 3 0.708844D+00 -0.149449 -0.344120 Vib (Bot) 4 0.517886D+00 -0.285766 -0.658001 Vib (Bot) 5 0.435838D+00 -0.360675 -0.830485 Vib (Bot) 6 0.361604D+00 -0.441767 -1.017206 Vib (Bot) 7 0.254012D+00 -0.595146 -1.370374 Vib (V=0) 0.909627D+01 0.958863 2.207864 Vib (V=0) 1 0.198658D+01 0.298107 0.686416 Vib (V=0) 2 0.161273D+01 0.207561 0.477926 Vib (V=0) 3 0.136744D+01 0.135910 0.312944 Vib (V=0) 4 0.121986D+01 0.086312 0.198740 Vib (V=0) 5 0.116329D+01 0.065688 0.151253 Vib (V=0) 6 0.111706D+01 0.048075 0.110696 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134292D+06 5.128051 11.807775 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028571 0.000002568 0.000005464 2 1 0.000002123 0.000000240 -0.000005033 3 1 0.000005641 0.000003280 -0.000003837 4 6 0.000005915 -0.000014306 0.000010920 5 1 0.000001844 -0.000000187 -0.000001634 6 6 -0.000008892 0.000002571 -0.000005469 7 1 0.000001254 -0.000000662 -0.000001505 8 6 0.000022623 -0.000000697 -0.000001942 9 1 -0.000001254 0.000001972 0.000002498 10 1 0.000002510 -0.000001849 0.000000298 11 6 -0.000018061 -0.000000108 0.000005988 12 1 0.000000194 0.000000472 0.000000337 13 1 -0.000001447 -0.000000001 -0.000001039 14 6 0.000026527 0.000003780 -0.000007850 15 1 -0.000000632 0.000000616 0.000003110 16 1 -0.000009773 0.000002311 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028571 RMS 0.000008189 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014276 RMS 0.000002812 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 --- -0.08740 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 0.02905 Eigenvalues --- 0.03424 0.03793 0.04041 0.04062 0.04173 Eigenvalues --- 0.04478 0.05026 0.05609 0.05698 0.08645 Eigenvalues --- 0.10729 0.10908 0.12441 0.22401 0.22426 Eigenvalues --- 0.24373 0.24678 0.26449 0.26859 0.26884 Eigenvalues --- 0.27133 0.27336 0.27743 0.39005 0.54573 Eigenvalues --- 0.54978 0.63947 Eigenvectors required to have negative eigenvalues: R12 R4 R7 R16 D50 1 -0.54069 -0.54026 -0.15190 0.15131 -0.14984 D54 D25 D5 R9 R3 1 0.14977 0.13697 -0.13693 0.13131 0.13117 Angle between quadratic step and forces= 60.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028781 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05137 0.00000 0.00000 0.00004 0.00004 2.05141 R2 2.04450 0.00000 0.00000 0.00003 0.00003 2.04454 R3 2.60730 0.00001 0.00000 0.00008 0.00008 2.60738 R4 3.99741 -0.00001 0.00000 -0.00115 -0.00115 3.99626 R5 4.29940 0.00000 0.00000 0.00047 0.00047 4.29987 R6 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R7 2.66662 -0.00001 0.00000 -0.00001 -0.00001 2.66661 R8 2.05916 0.00000 0.00000 0.00002 0.00002 2.05918 R9 2.60747 -0.00001 0.00000 -0.00009 -0.00009 2.60738 R10 2.04456 0.00000 0.00000 -0.00003 -0.00003 2.04454 R11 2.05145 0.00000 0.00000 -0.00004 -0.00004 2.05141 R12 3.99500 0.00001 0.00000 0.00126 0.00126 3.99626 R13 4.29997 0.00001 0.00000 -0.00010 -0.00010 4.29987 R14 2.04623 0.00000 0.00000 -0.00004 -0.00004 2.04619 R15 2.04724 0.00000 0.00000 -0.00004 -0.00004 2.04720 R16 2.61114 0.00000 0.00000 0.00000 0.00000 2.61114 R17 2.04715 0.00000 0.00000 0.00005 0.00005 2.04720 R18 2.04613 0.00001 0.00000 0.00006 0.00006 2.04619 A1 1.97867 0.00000 0.00000 -0.00006 -0.00006 1.97862 A2 2.12529 0.00000 0.00000 -0.00009 -0.00009 2.12521 A3 1.52501 0.00000 0.00000 0.00037 0.00037 1.52537 A4 2.11121 0.00000 0.00000 -0.00008 -0.00008 2.11113 A5 1.78131 0.00000 0.00000 0.00004 0.00004 1.78134 A6 1.74383 0.00000 0.00000 0.00018 0.00018 1.74401 A7 1.42046 0.00000 0.00000 -0.00052 -0.00052 1.41994 A8 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A9 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A10 2.06543 0.00000 0.00000 0.00002 0.00002 2.06545 A11 2.06548 0.00000 0.00000 -0.00002 -0.00002 2.06545 A12 2.10680 0.00000 0.00000 0.00005 0.00005 2.10684 A13 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A14 2.11106 0.00000 0.00000 0.00007 0.00007 2.11113 A15 2.12511 0.00000 0.00000 0.00009 0.00009 2.12521 A16 1.74421 0.00000 0.00000 -0.00020 -0.00020 1.74401 A17 1.97857 0.00000 0.00000 0.00004 0.00004 1.97862 A18 1.78132 0.00000 0.00000 0.00002 0.00002 1.78134 A19 1.52571 0.00000 0.00000 -0.00034 -0.00034 1.52537 A20 1.41943 0.00000 0.00000 0.00051 0.00051 1.41994 A21 1.56412 0.00000 0.00000 -0.00012 -0.00012 1.56401 A22 1.57248 0.00000 0.00000 -0.00039 -0.00039 1.57209 A23 1.91796 0.00000 0.00000 -0.00006 -0.00006 1.91790 A24 1.99319 0.00000 0.00000 0.00005 0.00005 1.99325 A25 2.11005 0.00000 0.00000 0.00008 0.00008 2.11013 A26 2.10564 0.00000 0.00000 0.00010 0.00010 2.10574 A27 1.38521 0.00000 0.00000 0.00029 0.00029 1.38550 A28 1.91784 0.00000 0.00000 0.00006 0.00006 1.91790 A29 1.57175 0.00000 0.00000 0.00034 0.00034 1.57209 A30 1.56378 0.00000 0.00000 0.00023 0.00023 1.56401 A31 2.10583 0.00000 0.00000 -0.00009 -0.00009 2.10574 A32 2.11022 0.00000 0.00000 -0.00009 -0.00009 2.11013 A33 1.99332 0.00000 0.00000 -0.00007 -0.00007 1.99325 A34 1.38589 0.00000 0.00000 -0.00038 -0.00038 1.38550 D1 -1.38489 0.00000 0.00000 -0.00004 -0.00004 -1.38493 D2 2.14156 0.00000 0.00000 0.00058 0.00058 2.14214 D3 0.39551 0.00000 0.00000 0.00015 0.00015 0.39566 D4 2.73982 0.00000 0.00000 -0.00029 -0.00029 2.73953 D5 -0.58395 0.00000 0.00000 -0.00030 -0.00030 -0.58425 D6 0.01182 0.00000 0.00000 0.00037 0.00037 0.01219 D7 2.97123 0.00000 0.00000 0.00037 0.00037 2.97159 D8 -1.91895 0.00000 0.00000 0.00024 0.00024 -1.91871 D9 1.04046 0.00000 0.00000 0.00023 0.00023 1.04069 D10 1.21757 0.00000 0.00000 -0.00048 -0.00048 1.21709 D11 -2.92137 0.00000 0.00000 -0.00042 -0.00042 -2.92178 D12 -0.92804 0.00000 0.00000 -0.00049 -0.00049 -0.92854 D13 -3.08739 0.00000 0.00000 -0.00046 -0.00046 -3.08785 D14 -0.94314 0.00000 0.00000 -0.00040 -0.00040 -0.94354 D15 1.05018 0.00000 0.00000 -0.00047 -0.00047 1.04971 D16 -0.90835 0.00000 0.00000 -0.00047 -0.00047 -0.90882 D17 1.23590 0.00000 0.00000 -0.00041 -0.00041 1.23549 D18 -3.05396 0.00000 0.00000 -0.00048 -0.00048 -3.05444 D19 -0.87096 0.00000 0.00000 -0.00017 -0.00017 -0.87113 D20 -2.96276 0.00000 0.00000 0.00014 0.00014 -2.96261 D21 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D22 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D23 2.96236 0.00000 0.00000 0.00025 0.00025 2.96261 D24 -2.97190 0.00000 0.00000 0.00031 0.00031 -2.97159 D25 0.58454 0.00000 0.00000 -0.00029 -0.00029 0.58425 D26 -1.04091 0.00000 0.00000 0.00022 0.00022 -1.04069 D27 -0.01261 0.00000 0.00000 0.00042 0.00042 -0.01219 D28 -2.73936 0.00000 0.00000 -0.00017 -0.00017 -2.73953 D29 1.91837 0.00000 0.00000 0.00034 0.00034 1.91871 D30 -2.14276 0.00000 0.00000 0.00063 0.00063 -2.14214 D31 1.38487 0.00000 0.00000 0.00007 0.00007 1.38493 D32 -0.39585 0.00000 0.00000 0.00018 0.00018 -0.39566 D33 3.05491 0.00000 0.00000 -0.00046 -0.00046 3.05445 D34 -1.23509 0.00000 0.00000 -0.00040 -0.00040 -1.23549 D35 0.90930 0.00000 0.00000 -0.00048 -0.00048 0.90882 D36 -1.04925 0.00000 0.00000 -0.00046 -0.00046 -1.04971 D37 0.94394 0.00000 0.00000 -0.00040 -0.00040 0.94354 D38 3.08833 0.00000 0.00000 -0.00048 -0.00048 3.08785 D39 0.92902 0.00000 0.00000 -0.00048 -0.00048 0.92854 D40 2.92221 0.00000 0.00000 -0.00043 -0.00043 2.92179 D41 -1.21658 0.00000 0.00000 -0.00051 -0.00051 -1.21708 D42 0.87133 0.00000 0.00000 -0.00020 -0.00020 0.87113 D43 -0.39894 0.00000 0.00000 0.00018 0.00018 -0.39876 D44 -1.96858 0.00000 0.00000 0.00066 0.00066 -1.96792 D45 1.57522 0.00000 0.00000 0.00005 0.00005 1.57527 D46 -0.00053 0.00000 0.00000 0.00053 0.00053 0.00000 D47 -1.78858 0.00000 0.00000 0.00011 0.00011 -1.78847 D48 1.77961 0.00000 0.00000 0.00082 0.00082 1.78043 D49 -1.78111 0.00000 0.00000 0.00068 0.00068 -1.78043 D50 2.71403 0.00000 0.00000 0.00026 0.00026 2.71429 D51 -0.00097 0.00000 0.00000 0.00097 0.00097 0.00000 D52 1.78842 0.00000 0.00000 0.00005 0.00005 1.78847 D53 0.00038 0.00000 0.00000 -0.00038 -0.00038 0.00000 D54 -2.71462 0.00000 0.00000 0.00033 0.00033 -2.71429 D55 0.39861 0.00000 0.00000 0.00016 0.00016 0.39876 D56 -1.57523 0.00000 0.00000 -0.00004 -0.00004 -1.57527 D57 1.96729 0.00000 0.00000 0.00063 0.00063 1.96792 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000941 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-2.682951D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3797 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1153 -DE/DX = 0.0 ! ! R5 R(2,16) 2.2751 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0856 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1141 -DE/DX = 0.0 ! ! R13 R(10,12) 2.2754 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0834 -DE/DX = 0.0 ! ! R16 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3697 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7703 -DE/DX = 0.0 ! ! A3 A(2,1,14) 87.3764 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9634 -DE/DX = 0.0 ! ! A5 A(3,1,14) 102.0613 -DE/DX = 0.0 ! ! A6 A(4,1,14) 99.9143 -DE/DX = 0.0 ! ! A7 A(1,2,16) 81.3866 -DE/DX = 0.0 ! ! A8 A(1,4,5) 120.1413 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.7144 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3403 -DE/DX = 0.0 ! ! A11 A(4,6,7) 118.343 -DE/DX = 0.0 ! ! A12 A(4,6,8) 120.7105 -DE/DX = 0.0 ! ! A13 A(7,6,8) 120.1413 -DE/DX = 0.0 ! ! A14 A(6,8,9) 120.9549 -DE/DX = 0.0 ! ! A15 A(6,8,10) 121.7599 -DE/DX = 0.0 ! ! A16 A(6,8,11) 99.936 -DE/DX = 0.0 ! ! A17 A(9,8,10) 113.3639 -DE/DX = 0.0 ! ! A18 A(9,8,11) 102.062 -DE/DX = 0.0 ! ! A19 A(10,8,11) 87.4168 -DE/DX = 0.0 ! ! A20 A(8,10,12) 81.3276 -DE/DX = 0.0 ! ! A21 A(8,11,12) 89.6176 -DE/DX = 0.0 ! ! A22 A(8,11,13) 90.0962 -DE/DX = 0.0 ! ! A23 A(8,11,14) 109.891 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.2015 -DE/DX = 0.0 ! ! A25 A(12,11,14) 120.897 -DE/DX = 0.0 ! ! A26 A(13,11,14) 120.6445 -DE/DX = 0.0 ! ! A27 A(10,12,11) 79.3668 -DE/DX = 0.0 ! ! A28 A(1,14,11) 109.8839 -DE/DX = 0.0 ! ! A29 A(1,14,15) 90.0545 -DE/DX = 0.0 ! ! A30 A(1,14,16) 89.598 -DE/DX = 0.0 ! ! A31 A(11,14,15) 120.6553 -DE/DX = 0.0 ! ! A32 A(11,14,16) 120.9066 -DE/DX = 0.0 ! ! A33 A(15,14,16) 114.2087 -DE/DX = 0.0 ! ! A34 A(2,16,14) 79.4055 -DE/DX = 0.0 ! ! D1 D(3,1,2,16) -79.3483 -DE/DX = 0.0 ! ! D2 D(4,1,2,16) 122.7021 -DE/DX = 0.0 ! ! D3 D(14,1,2,16) 22.661 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 156.9803 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -33.4578 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 0.677 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 170.2389 -DE/DX = 0.0 ! ! D8 D(14,1,4,5) -109.9479 -DE/DX = 0.0 ! ! D9 D(14,1,4,6) 59.614 -DE/DX = 0.0 ! ! D10 D(2,1,14,11) 69.7614 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -167.3819 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -53.173 -DE/DX = 0.0 ! ! D13 D(3,1,14,11) -176.8946 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -54.0379 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) 60.1709 -DE/DX = 0.0 ! ! D16 D(4,1,14,11) -52.0449 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) 70.8118 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) -174.9793 -DE/DX = 0.0 ! ! D19 D(1,2,16,14) -49.9024 -DE/DX = 0.0 ! ! D20 D(1,4,6,7) -169.7535 -DE/DX = 0.0 ! ! D21 D(1,4,6,8) -0.0149 -DE/DX = 0.0 ! ! D22 D(5,4,6,7) -0.0076 -DE/DX = 0.0 ! ! D23 D(5,4,6,8) 169.731 -DE/DX = 0.0 ! ! D24 D(4,6,8,9) -170.2774 -DE/DX = 0.0 ! ! D25 D(4,6,8,10) 33.4917 -DE/DX = 0.0 ! ! D26 D(4,6,8,11) -59.6399 -DE/DX = 0.0 ! ! D27 D(7,6,8,9) -0.7228 -DE/DX = 0.0 ! ! D28 D(7,6,8,10) -156.9536 -DE/DX = 0.0 ! ! D29 D(7,6,8,11) 109.9148 -DE/DX = 0.0 ! ! D30 D(6,8,10,12) -122.7713 -DE/DX = 0.0 ! ! D31 D(9,8,10,12) 79.3469 -DE/DX = 0.0 ! ! D32 D(11,8,10,12) -22.6804 -DE/DX = 0.0 ! ! D33 D(6,8,11,12) 175.0332 -DE/DX = 0.0 ! ! D34 D(6,8,11,13) -70.7654 -DE/DX = 0.0 ! ! D35 D(6,8,11,14) 52.0992 -DE/DX = 0.0 ! ! D36 D(9,8,11,12) -60.1177 -DE/DX = 0.0 ! ! D37 D(9,8,11,13) 54.0837 -DE/DX = 0.0 ! ! D38 D(9,8,11,14) 176.9484 -DE/DX = 0.0 ! ! D39 D(10,8,11,12) 53.2291 -DE/DX = 0.0 ! ! D40 D(10,8,11,13) 167.4305 -DE/DX = 0.0 ! ! D41 D(10,8,11,14) -69.7049 -DE/DX = 0.0 ! ! D42 D(8,10,12,11) 49.9237 -DE/DX = 0.0 ! ! D43 D(8,11,12,10) -22.8576 -DE/DX = 0.0 ! ! D44 D(13,11,12,10) -112.7913 -DE/DX = 0.0 ! ! D45 D(14,11,12,10) 90.2533 -DE/DX = 0.0 ! ! D46 D(8,11,14,1) -0.0306 -DE/DX = 0.0 ! ! D47 D(8,11,14,15) -102.4779 -DE/DX = 0.0 ! ! D48 D(8,11,14,16) 101.9641 -DE/DX = 0.0 ! ! D49 D(12,11,14,1) -102.0502 -DE/DX = 0.0 ! ! D50 D(12,11,14,15) 155.5024 -DE/DX = 0.0 ! ! D51 D(12,11,14,16) -0.0555 -DE/DX = 0.0 ! ! D52 D(13,11,14,1) 102.469 -DE/DX = 0.0 ! ! D53 D(13,11,14,15) 0.0217 -DE/DX = 0.0 ! ! D54 D(13,11,14,16) -155.5363 -DE/DX = 0.0 ! ! D55 D(1,14,16,2) 22.8384 -DE/DX = 0.0 ! ! D56 D(11,14,16,2) -90.2538 -DE/DX = 0.0 ! ! 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