Entering Link 1 = C:\G03W\l1.exe PID= 1408. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 17-Mar-2011 ****************************************** %chk=Gauche1.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ GAUCHE 1 opt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 C 4 B4 1 A3 2 D2 0 C 5 B5 4 A4 1 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 2 B8 1 A7 6 D6 0 H 3 B9 2 A8 1 D7 0 H 3 B10 2 A9 1 D8 0 H 4 B11 1 A10 2 D9 0 H 4 B12 1 A11 2 D10 0 H 5 B13 4 A12 1 D11 0 H 6 B14 5 A13 4 D12 0 H 6 B15 5 A14 4 D13 0 Variables: B1 1.51005 B2 1.34067 B3 3.0153 B4 1.34077 B5 1.51006 B6 1.11571 B7 1.11779 B8 1.10497 B9 1.10121 B10 1.09849 B11 1.10129 B12 1.09842 B13 1.10502 B14 1.11516 B15 1.11787 A1 126.33754 A2 88.38336 A3 59.11589 A4 126.40577 A5 108.9141 A6 106.25449 A7 115.83742 A8 120.56893 A9 122.58377 A10 179.37267 A11 63.53842 A12 117.73571 A13 109.08237 A14 106.11293 D1 57.00107 D2 -122.79974 D3 -1.09034 D4 129.7664 D5 -116.12967 D6 -175.45204 D7 179.74933 D8 -0.2131 D9 -55.94305 D10 57.90192 D11 179.50691 D12 127.24285 D13 -118.66549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5101 estimate D2E/DX2 ! ! R2 R(1,6) 1.5361 estimate D2E/DX2 ! ! R3 R(1,7) 1.1157 estimate D2E/DX2 ! ! R4 R(1,8) 1.1178 estimate D2E/DX2 ! ! R5 R(2,3) 1.3407 estimate D2E/DX2 ! ! R6 R(2,9) 1.105 estimate D2E/DX2 ! ! R7 R(3,10) 1.1012 estimate D2E/DX2 ! ! R8 R(3,11) 1.0985 estimate D2E/DX2 ! ! R9 R(4,5) 1.3408 estimate D2E/DX2 ! ! R10 R(4,12) 1.1013 estimate D2E/DX2 ! ! R11 R(4,13) 1.0984 estimate D2E/DX2 ! ! R12 R(5,6) 1.5101 estimate D2E/DX2 ! ! R13 R(5,14) 1.105 estimate D2E/DX2 ! ! R14 R(6,15) 1.1152 estimate D2E/DX2 ! ! R15 R(6,16) 1.1179 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.0253 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.9141 estimate D2E/DX2 ! ! A3 A(2,1,8) 106.2545 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.396 estimate D2E/DX2 ! ! A5 A(6,1,8) 108.4305 estimate D2E/DX2 ! ! A6 A(7,1,8) 106.2702 estimate D2E/DX2 ! ! A7 A(1,2,3) 126.3375 estimate D2E/DX2 ! ! A8 A(1,2,9) 115.8374 estimate D2E/DX2 ! ! A9 A(3,2,9) 117.8229 estimate D2E/DX2 ! ! A10 A(2,3,10) 120.5689 estimate D2E/DX2 ! ! A11 A(2,3,11) 122.5838 estimate D2E/DX2 ! ! A12 A(10,3,11) 116.8473 estimate D2E/DX2 ! ! A13 A(5,4,12) 120.6358 estimate D2E/DX2 ! ! A14 A(5,4,13) 122.6504 estimate D2E/DX2 ! ! A15 A(12,4,13) 116.7138 estimate D2E/DX2 ! ! A16 A(4,5,6) 126.4058 estimate D2E/DX2 ! ! A17 A(4,5,14) 117.7357 estimate D2E/DX2 ! ! A18 A(6,5,14) 115.8561 estimate D2E/DX2 ! ! A19 A(1,6,5) 116.9054 estimate D2E/DX2 ! ! A20 A(1,6,15) 109.7333 estimate D2E/DX2 ! ! A21 A(1,6,16) 108.1879 estimate D2E/DX2 ! ! A22 A(5,6,15) 109.0824 estimate D2E/DX2 ! ! A23 A(5,6,16) 106.1129 estimate D2E/DX2 ! ! A24 A(15,6,16) 106.2531 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 5.0956 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -175.452 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 129.7664 estimate D2E/DX2 ! ! D4 D(7,1,2,9) -50.7812 estimate D2E/DX2 ! ! D5 D(8,1,2,3) -116.1297 estimate D2E/DX2 ! ! D6 D(8,1,2,9) 63.3227 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 67.9124 estimate D2E/DX2 ! ! D8 D(2,1,6,15) -56.9431 estimate D2E/DX2 ! ! D9 D(2,1,6,16) -172.4635 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -56.5154 estimate D2E/DX2 ! ! D11 D(7,1,6,15) 178.6292 estimate D2E/DX2 ! ! D12 D(7,1,6,16) 63.1088 estimate D2E/DX2 ! ! D13 D(8,1,6,5) -172.0091 estimate D2E/DX2 ! ! D14 D(8,1,6,15) 63.1354 estimate D2E/DX2 ! ! D15 D(8,1,6,16) -52.385 estimate D2E/DX2 ! ! D16 D(1,2,3,10) 179.7493 estimate D2E/DX2 ! ! D17 D(1,2,3,11) -0.2131 estimate D2E/DX2 ! ! D18 D(9,2,3,10) 0.3066 estimate D2E/DX2 ! ! D19 D(9,2,3,11) -179.6558 estimate D2E/DX2 ! ! D20 D(12,4,5,6) 179.5801 estimate D2E/DX2 ! ! D21 D(12,4,5,14) 0.1773 estimate D2E/DX2 ! ! D22 D(13,4,5,6) -0.3443 estimate D2E/DX2 ! ! D23 D(13,4,5,14) -179.747 estimate D2E/DX2 ! ! D24 D(4,5,6,1) 2.0601 estimate D2E/DX2 ! ! D25 D(4,5,6,15) 127.2428 estimate D2E/DX2 ! ! D26 D(4,5,6,16) -118.6655 estimate D2E/DX2 ! ! D27 D(14,5,6,1) -178.5274 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -53.3446 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 60.7471 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.510054 3 6 0 1.079963 0.000000 2.304455 4 6 0 1.641548 -2.527866 0.085067 5 6 0 2.087632 -1.438882 -0.557417 6 6 0 1.362977 -0.121536 -0.697988 7 1 0 -0.675137 -0.811292 -0.361656 8 1 0 -0.472604 0.963441 -0.312875 9 1 0 -0.994461 0.009505 1.991619 10 1 0 0.969284 0.004148 3.400085 11 1 0 2.104946 -0.003443 1.909389 12 1 0 2.249336 -3.445473 0.122885 13 1 0 0.668413 -2.558858 0.593570 14 1 0 3.077480 -1.498812 -1.044937 15 1 0 2.034335 0.701848 -0.359031 16 1 0 1.208441 0.032088 -1.794412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510054 0.000000 3 C 2.544962 1.340669 0.000000 4 C 3.015298 3.333973 3.410450 0.000000 5 C 2.596017 3.271548 3.357989 1.340770 0.000000 6 C 1.536120 2.597677 3.018200 2.545820 1.510061 7 H 1.115706 2.148791 3.293436 2.917742 2.839909 8 H 1.117794 2.115336 3.192037 4.100881 3.519341 9 H 2.226115 1.104965 2.097902 4.125741 4.253787 10 H 3.535549 2.124087 1.101213 4.225207 4.358309 11 H 2.841932 2.142494 1.098490 3.148905 2.854105 12 H 4.116539 4.342238 4.242401 1.101289 2.124939 13 H 2.710508 2.799013 3.105520 1.098420 2.143198 14 H 3.578996 4.271452 4.177911 2.097084 1.105019 15 H 2.181745 2.850366 2.915060 3.283681 2.150563 16 H 2.163625 3.518644 4.101006 3.205213 2.113500 6 7 8 9 10 6 C 0.000000 7 H 2.177794 0.000000 8 H 2.166759 1.786918 0.000000 9 H 3.578920 2.512684 2.548141 0.000000 10 H 4.118858 4.185661 4.096993 2.416630 0.000000 11 H 2.713462 3.679556 3.537949 3.100525 1.874023 12 H 3.536668 3.965632 5.199747 5.094238 4.927318 13 H 2.844482 2.402410 3.811844 3.363953 3.812617 14 H 2.226384 3.875783 4.381974 5.298716 5.144084 15 H 1.115157 3.103359 2.520973 3.895959 3.968887 16 H 1.117867 2.512358 2.426578 4.380333 5.200074 11 12 13 14 15 11 H 0.000000 12 H 3.880724 0.000000 13 H 3.213278 1.872685 0.000000 14 H 3.451085 2.416427 3.100324 0.000000 15 H 2.376583 4.180758 3.661338 2.530123 0.000000 16 H 3.810921 4.105231 3.564700 2.529560 1.786337 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.588797 1.055163 -0.490218 2 6 0 -1.594622 -0.061976 -0.346760 3 6 0 -1.606428 -1.002467 0.608609 4 6 0 1.586117 -1.030911 -0.590564 5 6 0 1.605161 -0.060780 0.334718 6 6 0 0.598512 1.054802 0.484441 7 1 0 -0.207483 1.066061 -1.538684 8 1 0 -1.157603 2.007712 -0.353930 9 1 0 -2.397195 -0.087786 -1.105811 10 1 0 -2.391600 -1.774419 0.624893 11 1 0 -0.850315 -1.047053 1.404214 12 1 0 2.376688 -1.797173 -0.616626 13 1 0 0.798970 -1.107436 -1.352844 14 1 0 2.438320 -0.058718 1.060604 15 1 0 0.223594 1.069044 1.534589 16 1 0 1.166967 2.006782 0.342241 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0592690 2.6943060 2.2039464 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5919772322 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.679853821 A.U. after 11 cycles Convg = 0.5836D-08 -V/T = 2.0041 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17796 -11.17787 -11.17743 -11.17725 -11.16200 Alpha occ. eigenvalues -- -11.16163 -1.09551 -1.03339 -0.96519 -0.87822 Alpha occ. eigenvalues -- -0.75539 -0.70940 -0.64938 -0.64322 -0.59133 Alpha occ. eigenvalues -- -0.57816 -0.53844 -0.53197 -0.49376 -0.47164 Alpha occ. eigenvalues -- -0.46106 -0.36475 -0.33910 Alpha virt. eigenvalues -- 0.18776 0.19257 0.25912 0.28623 0.30416 Alpha virt. eigenvalues -- 0.31601 0.33786 0.34568 0.36740 0.37722 Alpha virt. eigenvalues -- 0.38094 0.38804 0.40865 0.51385 0.51934 Alpha virt. eigenvalues -- 0.57673 0.64315 0.86296 0.91376 0.92941 Alpha virt. eigenvalues -- 0.95613 0.98676 1.02978 1.06015 1.07267 Alpha virt. eigenvalues -- 1.08818 1.09494 1.10558 1.10776 1.14636 Alpha virt. eigenvalues -- 1.18108 1.21534 1.30875 1.31625 1.34594 Alpha virt. eigenvalues -- 1.35258 1.37284 1.39738 1.39869 1.41785 Alpha virt. eigenvalues -- 1.42099 1.49423 1.50140 1.64906 1.65189 Alpha virt. eigenvalues -- 1.70608 1.77454 1.98386 2.03016 2.26218 Alpha virt. eigenvalues -- 2.63241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.423930 0.261088 -0.070771 -0.003028 -0.072061 0.257081 2 C 0.261088 5.271591 0.542129 -0.002388 0.003429 -0.071717 3 C -0.070771 0.542129 5.206266 -0.003587 -0.001917 -0.002960 4 C -0.003028 -0.002388 -0.003587 5.206680 0.542806 -0.070305 5 C -0.072061 0.003429 -0.001917 0.542806 5.268956 0.261525 6 C 0.257081 -0.071717 -0.002960 -0.070305 0.261525 5.423447 7 H 0.382870 -0.048286 0.001312 0.001762 -0.001332 -0.042256 8 H 0.387492 -0.053027 0.000584 -0.000033 0.003119 -0.040485 9 H -0.039361 0.400402 -0.043350 0.000026 -0.000062 0.002082 10 H 0.002340 -0.050567 0.393042 0.000055 0.000010 0.000012 11 H -0.002295 -0.047503 0.393430 0.000935 0.000835 -0.001272 12 H 0.000007 0.000017 0.000063 0.392883 -0.050517 0.002339 13 H -0.001441 0.000862 0.001013 0.393042 -0.047221 -0.002257 14 H 0.002088 -0.000059 0.000020 -0.043543 0.400471 -0.039395 15 H -0.041415 -0.001487 0.001618 0.001121 -0.048100 0.382455 16 H -0.040840 0.003150 -0.000035 0.000782 -0.053315 0.387713 7 8 9 10 11 12 1 C 0.382870 0.387492 -0.039361 0.002340 -0.002295 0.000007 2 C -0.048286 -0.053027 0.400402 -0.050567 -0.047503 0.000017 3 C 0.001312 0.000584 -0.043350 0.393042 0.393430 0.000063 4 C 0.001762 -0.000033 0.000026 0.000055 0.000935 0.392883 5 C -0.001332 0.003119 -0.000062 0.000010 0.000835 -0.050517 6 C -0.042256 -0.040485 0.002082 0.000012 -0.001272 0.002339 7 H 0.516114 -0.026070 -0.000918 -0.000047 0.000030 -0.000031 8 H -0.026070 0.512192 -0.000335 -0.000058 0.000028 0.000000 9 H -0.000918 -0.000335 0.467209 -0.002415 0.001979 0.000000 10 H -0.000047 -0.000058 -0.002415 0.474278 -0.020460 0.000000 11 H 0.000030 0.000028 0.001979 -0.020460 0.458769 0.000008 12 H -0.000031 0.000000 0.000000 0.000000 0.000008 0.474931 13 H 0.000106 0.000088 0.000040 0.000011 0.000047 -0.020561 14 H -0.000002 -0.000024 0.000000 0.000000 0.000029 -0.002436 15 H 0.003082 -0.001693 -0.000005 -0.000029 0.000162 -0.000047 16 H -0.001833 -0.002661 -0.000024 0.000000 0.000082 -0.000058 13 14 15 16 1 C -0.001441 0.002088 -0.041415 -0.040840 2 C 0.000862 -0.000059 -0.001487 0.003150 3 C 0.001013 0.000020 0.001618 -0.000035 4 C 0.393042 -0.043543 0.001121 0.000782 5 C -0.047221 0.400471 -0.048100 -0.053315 6 C -0.002257 -0.039395 0.382455 0.387713 7 H 0.000106 -0.000002 0.003082 -0.001833 8 H 0.000088 -0.000024 -0.001693 -0.002661 9 H 0.000040 0.000000 -0.000005 -0.000024 10 H 0.000011 0.000000 -0.000029 0.000000 11 H 0.000047 0.000029 0.000162 0.000082 12 H -0.020561 -0.002436 -0.000047 -0.000058 13 H 0.457925 0.001981 0.000035 0.000019 14 H 0.001981 0.467732 -0.000721 -0.000545 15 H 0.000035 -0.000721 0.515829 -0.026302 16 H 0.000019 -0.000545 -0.026302 0.513587 Mulliken atomic charges: 1 1 C -0.445685 2 C -0.207635 3 C -0.416857 4 C -0.417208 5 C -0.206627 6 C -0.446008 7 H 0.215501 8 H 0.220881 9 H 0.214730 10 H 0.203825 11 H 0.215195 12 H 0.203400 13 H 0.216310 14 H 0.214402 15 H 0.215497 16 H 0.220278 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009304 2 C 0.007096 3 C 0.002164 4 C 0.002502 5 C 0.007775 6 C -0.010233 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 650.9250 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0019 Y= 0.4487 Z= -0.0070 Tot= 0.4488 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1615 YY= -38.7102 ZZ= -38.5389 XY= 0.0867 XZ= 2.3754 YZ= 0.0527 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3580 YY= 0.0934 ZZ= 0.2646 XY= 0.0867 XZ= 2.3754 YZ= 0.0527 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5025 YYY= 1.7252 ZZZ= 0.0972 XYY= -0.0109 XXY= -5.1775 XXZ= -0.0016 XZZ= -0.2638 YZZ= -0.6184 YYZ= -0.1340 XYZ= 2.5565 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -503.3619 YYYY= -257.6001 ZZZZ= -133.3543 XXXY= 0.5698 XXXZ= 21.9133 YYYX= -0.0650 YYYZ= 0.2273 ZZZX= 5.7615 ZZZY= -0.0229 XXYY= -114.9800 XXZZ= -108.7548 YYZZ= -66.7638 XXYZ= 0.0762 YYXZ= -4.5823 ZZXY= 0.2523 N-N= 2.225919772322D+02 E-N=-9.830133554993D+02 KE= 2.307378011480D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021724307 0.003459085 -0.009503178 2 6 0.013907312 -0.001993221 0.029787027 3 6 -0.011522963 0.002703880 -0.005157117 4 6 0.004883914 0.007557081 -0.008715210 5 6 0.004666982 -0.030590033 0.011997000 6 6 0.010393707 0.015101190 -0.015307643 7 1 0.011222309 0.014101712 0.005575080 8 1 0.007747450 -0.017282006 0.001733751 9 1 0.016402292 -0.000238701 -0.010781573 10 1 0.002981316 0.000684608 -0.019353470 11 1 -0.018230080 -0.001614117 0.007457565 12 1 -0.011578114 0.015766835 -0.000818899 13 1 0.018247048 0.000873724 -0.007820714 14 1 -0.017617149 0.003721095 0.007942792 15 1 -0.011436842 -0.013313338 -0.006000252 16 1 0.001657125 0.001062208 0.018964842 ------------------------------------------------------------------- Cartesian Forces: Max 0.030590033 RMS 0.012420415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031813509 RMS 0.009293521 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00288 0.00633 0.00633 0.01547 0.01548 Eigenvalues --- 0.02872 0.02872 0.02874 0.02874 0.03611 Eigenvalues --- 0.03613 0.05283 0.05290 0.10061 0.10077 Eigenvalues --- 0.13288 0.13295 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22017 0.22020 0.28865 0.31344 0.31345 Eigenvalues --- 0.31781 0.31789 0.32003 0.32060 0.33133 Eigenvalues --- 0.33139 0.33540 0.33548 0.33850 0.33857 Eigenvalues --- 0.57033 0.570551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.58171250D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07327770 RMS(Int)= 0.00126333 Iteration 2 RMS(Cart)= 0.00197860 RMS(Int)= 0.00007660 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00007659 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85359 0.00195 0.00000 0.00593 0.00593 2.85952 R2 2.90285 -0.00082 0.00000 -0.00269 -0.00269 2.90016 R3 2.10838 -0.01885 0.00000 -0.05613 -0.05613 2.05225 R4 2.11232 -0.01866 0.00000 -0.05591 -0.05591 2.05642 R5 2.53350 -0.03167 0.00000 -0.05401 -0.05401 2.47949 R6 2.08808 -0.01946 0.00000 -0.05606 -0.05606 2.03203 R7 2.08099 -0.01955 0.00000 -0.05566 -0.05566 2.02533 R8 2.07585 -0.01969 0.00000 -0.05556 -0.05556 2.02028 R9 2.53369 -0.03181 0.00000 -0.05428 -0.05428 2.47941 R10 2.08114 -0.01956 0.00000 -0.05568 -0.05568 2.02546 R11 2.07571 -0.01981 0.00000 -0.05590 -0.05590 2.01981 R12 2.85360 0.00190 0.00000 0.00577 0.00577 2.85937 R13 2.08818 -0.01949 0.00000 -0.05613 -0.05613 2.03205 R14 2.10734 -0.01854 0.00000 -0.05511 -0.05511 2.05223 R15 2.11246 -0.01868 0.00000 -0.05600 -0.05600 2.05646 A1 2.04248 0.00089 0.00000 0.00668 0.00665 2.04913 A2 1.90091 0.00062 0.00000 0.01181 0.01176 1.91267 A3 1.85449 0.00132 0.00000 0.01025 0.01030 1.86479 A4 1.90932 -0.00032 0.00000 -0.00049 -0.00063 1.90869 A5 1.89247 -0.00206 0.00000 -0.01810 -0.01814 1.87433 A6 1.85477 -0.00056 0.00000 -0.01221 -0.01235 1.84242 A7 2.20501 0.00451 0.00000 0.01907 0.01896 2.22397 A8 2.02174 -0.00493 0.00000 -0.02484 -0.02494 1.99681 A9 2.05640 0.00042 0.00000 0.00555 0.00544 2.06184 A10 2.10432 0.00114 0.00000 0.00648 0.00644 2.11076 A11 2.13949 -0.00016 0.00000 -0.00088 -0.00092 2.13857 A12 2.03937 -0.00098 0.00000 -0.00559 -0.00563 2.03374 A13 2.10549 0.00087 0.00000 0.00493 0.00489 2.11038 A14 2.14065 -0.00024 0.00000 -0.00133 -0.00138 2.13928 A15 2.03704 -0.00063 0.00000 -0.00358 -0.00362 2.03342 A16 2.20620 0.00474 0.00000 0.02006 0.01996 2.22616 A17 2.05488 0.00049 0.00000 0.00613 0.00604 2.06091 A18 2.02207 -0.00524 0.00000 -0.02641 -0.02650 1.99557 A19 2.04038 0.00130 0.00000 0.00858 0.00857 2.04895 A20 1.91521 -0.00070 0.00000 -0.00430 -0.00441 1.91079 A21 1.88824 -0.00185 0.00000 -0.01459 -0.01467 1.87357 A22 1.90385 0.00043 0.00000 0.00900 0.00899 1.91284 A23 1.85202 0.00124 0.00000 0.01213 0.01219 1.86421 A24 1.85447 -0.00056 0.00000 -0.01288 -0.01303 1.84144 D1 0.08893 -0.00012 0.00000 0.00808 0.00797 0.09691 D2 -3.06222 -0.00099 0.00000 -0.01982 -0.01976 -3.08198 D3 2.26485 0.00065 0.00000 0.02268 0.02262 2.28747 D4 -0.88630 -0.00022 0.00000 -0.00523 -0.00511 -0.89141 D5 -2.02685 0.00095 0.00000 0.01930 0.01922 -2.00763 D6 1.10519 0.00009 0.00000 -0.00860 -0.00852 1.09667 D7 1.18529 0.00118 0.00000 0.06186 0.06188 1.24718 D8 -0.99384 0.00017 0.00000 0.04645 0.04652 -0.94733 D9 -3.01006 0.00223 0.00000 0.07216 0.07211 -2.93794 D10 -0.98638 -0.00007 0.00000 0.04097 0.04102 -0.94536 D11 3.11767 -0.00108 0.00000 0.02557 0.02565 -3.13986 D12 1.10146 0.00098 0.00000 0.05128 0.05125 1.15270 D13 -3.00213 0.00190 0.00000 0.06569 0.06565 -2.93647 D14 1.10192 0.00090 0.00000 0.05029 0.05029 1.15221 D15 -0.91429 0.00296 0.00000 0.07599 0.07588 -0.83841 D16 3.13722 -0.00113 0.00000 -0.02956 -0.02968 3.10754 D17 -0.00372 -0.00192 0.00000 -0.04719 -0.04731 -0.05103 D18 0.00535 -0.00023 0.00000 -0.00102 -0.00090 0.00446 D19 -3.13559 -0.00101 0.00000 -0.01865 -0.01853 3.12907 D20 3.13426 -0.00099 0.00000 -0.02616 -0.02628 3.10799 D21 0.00310 -0.00014 0.00000 0.00075 0.00087 0.00396 D22 -0.00601 -0.00177 0.00000 -0.04367 -0.04379 -0.04980 D23 -3.13718 -0.00092 0.00000 -0.01677 -0.01664 3.12936 D24 0.03595 0.00026 0.00000 0.01820 0.01811 0.05407 D25 2.22081 0.00069 0.00000 0.02681 0.02676 2.24756 D26 -2.07110 0.00088 0.00000 0.02230 0.02220 -2.04891 D27 -3.11589 -0.00055 0.00000 -0.00810 -0.00802 -3.12391 D28 -0.93104 -0.00012 0.00000 0.00051 0.00063 -0.93041 D29 1.06024 0.00007 0.00000 -0.00399 -0.00393 1.05630 Item Value Threshold Converged? Maximum Force 0.031814 0.000450 NO RMS Force 0.009294 0.000300 NO Maximum Displacement 0.251360 0.001800 NO RMS Displacement 0.072399 0.001200 NO Predicted change in Energy=-8.532337D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011359 -0.019997 0.027527 2 6 0 0.007829 0.027363 1.539974 3 6 0 1.047750 0.073928 2.338704 4 6 0 1.656624 -2.572369 0.006761 5 6 0 2.086740 -1.475196 -0.570025 6 6 0 1.371495 -0.145715 -0.672126 7 1 0 -0.643790 -0.816235 -0.313333 8 1 0 -0.447959 0.904047 -0.317969 9 1 0 -0.972263 0.057462 1.981321 10 1 0 0.923895 0.136018 3.401472 11 1 0 2.052949 0.037359 1.976510 12 1 0 2.242772 -3.469563 -0.010129 13 1 0 0.723582 -2.621841 0.525798 14 1 0 3.042004 -1.503495 -1.062944 15 1 0 2.028879 0.648690 -0.331312 16 1 0 1.210287 0.044413 -1.731423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513192 0.000000 3 C 2.534653 1.312088 0.000000 4 C 3.036764 3.439168 3.579326 0.000000 5 C 2.604204 3.321392 3.455429 1.312048 0.000000 6 C 1.534696 2.604405 3.036141 2.535909 1.513115 7 H 1.086002 2.137992 3.269098 2.911765 2.820623 8 H 1.088209 2.104346 3.159772 4.076787 3.485546 9 H 2.188794 1.075302 2.051450 4.210219 4.268009 10 H 3.498652 2.077537 1.071761 4.404125 4.440834 11 H 2.823104 2.091215 1.069087 3.293580 2.962061 12 H 4.108543 4.430156 4.416041 1.071826 2.077337 13 H 2.743196 2.925600 3.264794 1.068839 2.091369 14 H 3.546083 4.280762 4.246943 2.050862 1.075314 15 H 2.155527 2.823544 2.902061 3.260075 2.138042 16 H 2.129668 3.485432 4.073479 3.173019 2.103860 6 7 8 9 10 6 C 0.000000 7 H 2.153997 0.000000 8 H 2.130221 1.731399 0.000000 9 H 3.546162 2.477232 2.505661 0.000000 10 H 4.107788 4.142970 4.038081 2.370320 0.000000 11 H 2.741016 3.639286 3.502903 3.025283 1.820718 12 H 3.499332 3.932470 5.144246 5.171288 5.136017 13 H 2.825954 2.415380 3.810031 3.488997 3.989412 14 H 2.187900 3.823522 4.304775 5.274322 5.206285 15 H 1.085996 3.047866 2.490002 3.834668 3.926513 16 H 1.088231 2.487829 2.342350 4.306758 5.141695 11 12 13 14 15 11 H 0.000000 12 H 4.035005 0.000000 13 H 3.308039 1.820382 0.000000 14 H 3.548344 2.369095 3.024877 0.000000 15 H 2.387541 4.136293 3.624198 2.488697 0.000000 16 H 3.802486 4.046839 3.527157 2.489593 1.730767 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.579957 1.022447 -0.503455 2 6 0 -1.617233 -0.070490 -0.364540 3 6 0 -1.700346 -0.975267 0.582056 4 6 0 1.689192 -0.994668 -0.567828 5 6 0 1.625196 -0.064569 0.355368 6 6 0 0.583430 1.023574 0.497455 7 1 0 -0.184638 1.022780 -1.514950 8 1 0 -1.103773 1.970035 -0.394397 9 1 0 -2.378113 -0.060149 -1.124297 10 1 0 -2.501784 -1.686738 0.595392 11 1 0 -0.976899 -1.056308 1.365001 12 1 0 2.496799 -1.699150 -0.584728 13 1 0 0.944910 -1.103931 -1.327119 14 1 0 2.408005 -0.027495 1.091666 15 1 0 0.190244 1.021472 1.509772 16 1 0 1.103569 1.973317 0.389334 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2984406 2.5593582 2.1482152 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4637370702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687212946 A.U. after 11 cycles Convg = 0.5733D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003255796 0.000157583 -0.000509594 2 6 -0.002078351 -0.000353696 -0.001570885 3 6 0.002563631 -0.000387716 0.001052891 4 6 -0.001381407 -0.001858277 0.001636949 5 6 0.001060132 0.002273522 -0.001022099 6 6 0.002111686 0.001603152 -0.002034734 7 1 0.000243796 -0.001196110 0.001158552 8 1 -0.000419860 0.000076635 -0.000443213 9 1 -0.002122619 -0.000064580 -0.001012257 10 1 0.000568110 0.000187614 0.001387128 11 1 0.002516414 -0.000287904 -0.000456838 12 1 0.000198528 -0.001424672 0.000286282 13 1 -0.002188991 -0.000344395 0.001530943 14 1 0.001262736 0.001776054 -0.001028095 15 1 0.000871092 -0.000655494 0.001272049 16 1 0.000050898 0.000498283 -0.000247077 ------------------------------------------------------------------- Cartesian Forces: Max 0.003255796 RMS 0.001355213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005666494 RMS 0.001657710 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 8.62D-01 RLast= 2.81D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00300 0.00633 0.00635 0.01566 0.01581 Eigenvalues --- 0.02873 0.02873 0.02874 0.02884 0.03540 Eigenvalues --- 0.03566 0.05310 0.05370 0.10124 0.10139 Eigenvalues --- 0.13324 0.13352 0.15686 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.21738 0.22002 Eigenvalues --- 0.22003 0.22261 0.28837 0.31308 0.31345 Eigenvalues --- 0.31747 0.31787 0.31980 0.32052 0.33136 Eigenvalues --- 0.33255 0.33544 0.33580 0.33853 0.35724 Eigenvalues --- 0.57044 0.607341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.64025736D-04. Quartic linear search produced a step of -0.08011. Iteration 1 RMS(Cart)= 0.03781731 RMS(Int)= 0.00061934 Iteration 2 RMS(Cart)= 0.00090609 RMS(Int)= 0.00006116 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00006116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85952 -0.00063 -0.00048 -0.00123 -0.00171 2.85781 R2 2.90016 0.00143 0.00022 0.00425 0.00446 2.90462 R3 2.05225 0.00037 0.00450 -0.00474 -0.00024 2.05200 R4 2.05642 0.00038 0.00448 -0.00466 -0.00018 2.05623 R5 2.47949 0.00567 0.00433 0.00371 0.00803 2.48752 R6 2.03203 0.00152 0.00449 -0.00157 0.00292 2.03495 R7 2.02533 0.00132 0.00446 -0.00211 0.00235 2.02768 R8 2.02028 0.00253 0.00445 0.00114 0.00560 2.02588 R9 2.47941 0.00566 0.00435 0.00367 0.00802 2.48743 R10 2.02546 0.00130 0.00446 -0.00218 0.00228 2.02774 R11 2.01981 0.00267 0.00448 0.00149 0.00596 2.02578 R12 2.85937 -0.00077 -0.00046 -0.00166 -0.00212 2.85725 R13 2.03205 0.00155 0.00450 -0.00150 0.00300 2.03505 R14 2.05223 0.00045 0.00441 -0.00440 0.00001 2.05225 R15 2.05646 0.00032 0.00449 -0.00485 -0.00037 2.05609 A1 2.04913 -0.00436 -0.00053 -0.01992 -0.02052 2.02861 A2 1.91267 0.00050 -0.00094 -0.00594 -0.00700 1.90567 A3 1.86479 0.00171 -0.00082 0.01268 0.01194 1.87672 A4 1.90869 0.00169 0.00005 0.00325 0.00310 1.91179 A5 1.87433 0.00109 0.00145 0.00667 0.00818 1.88251 A6 1.84242 -0.00027 0.00099 0.00654 0.00752 1.84994 A7 2.22397 -0.00231 -0.00152 -0.00753 -0.00905 2.21492 A8 1.99681 -0.00068 0.00200 -0.00832 -0.00632 1.99048 A9 2.06184 0.00299 -0.00044 0.01603 0.01559 2.07743 A10 2.11076 0.00070 -0.00052 0.00471 0.00419 2.11495 A11 2.13857 0.00006 0.00007 0.00023 0.00030 2.13887 A12 2.03374 -0.00077 0.00045 -0.00502 -0.00457 2.02917 A13 2.11038 0.00073 -0.00039 0.00468 0.00429 2.11467 A14 2.13928 -0.00008 0.00011 -0.00061 -0.00050 2.13878 A15 2.03342 -0.00065 0.00029 -0.00416 -0.00387 2.02955 A16 2.22616 -0.00267 -0.00160 -0.00892 -0.01053 2.21563 A17 2.06091 0.00321 -0.00048 0.01707 0.01658 2.07750 A18 1.99557 -0.00053 0.00212 -0.00793 -0.00581 1.98976 A19 2.04895 -0.00448 -0.00069 -0.02030 -0.02107 2.02789 A20 1.91079 0.00165 0.00035 0.00173 0.00184 1.91264 A21 1.87357 0.00118 0.00117 0.00826 0.00951 1.88308 A22 1.91284 0.00057 -0.00072 -0.00665 -0.00753 1.90530 A23 1.86421 0.00175 -0.00098 0.01385 0.01297 1.87717 A24 1.84144 -0.00028 0.00104 0.00665 0.00769 1.84913 D1 0.09691 -0.00019 -0.00064 -0.03019 -0.03088 0.06602 D2 -3.08198 0.00006 0.00158 -0.02385 -0.02237 -3.10435 D3 2.28747 -0.00092 -0.00181 -0.04706 -0.04877 2.23870 D4 -0.89141 -0.00067 0.00041 -0.04072 -0.04026 -0.93167 D5 -2.00763 -0.00009 -0.00154 -0.03568 -0.03718 -2.04481 D6 1.09667 0.00016 0.00068 -0.02934 -0.02867 1.06800 D7 1.24718 -0.00092 -0.00496 0.04616 0.04125 1.28843 D8 -0.94733 0.00044 -0.00373 0.07026 0.06655 -0.88078 D9 -2.93794 -0.00068 -0.00578 0.05725 0.05147 -2.88648 D10 -0.94536 0.00038 -0.00329 0.06750 0.06424 -0.88111 D11 -3.13986 0.00174 -0.00206 0.09160 0.08954 -3.05032 D12 1.15270 0.00063 -0.00411 0.07859 0.07447 1.22717 D13 -2.93647 -0.00072 -0.00526 0.05471 0.04946 -2.88702 D14 1.15221 0.00064 -0.00403 0.07881 0.07476 1.22696 D15 -0.83841 -0.00048 -0.00608 0.06580 0.05968 -0.77873 D16 3.10754 -0.00001 0.00238 -0.00264 -0.00023 3.10731 D17 -0.05103 -0.00010 0.00379 -0.00853 -0.00470 -0.05573 D18 0.00446 -0.00019 0.00007 -0.00872 -0.00868 -0.00423 D19 3.12907 -0.00028 0.00148 -0.01460 -0.01315 3.11592 D20 3.10799 0.00005 0.00211 -0.00014 0.00201 3.10999 D21 0.00396 -0.00016 -0.00007 -0.00767 -0.00778 -0.00381 D22 -0.04980 -0.00007 0.00351 -0.00675 -0.00320 -0.05300 D23 3.12936 -0.00027 0.00133 -0.01427 -0.01298 3.11638 D24 0.05407 -0.00003 -0.00145 -0.01245 -0.01397 0.04010 D25 2.24756 -0.00087 -0.00214 -0.03246 -0.03449 2.21307 D26 -2.04891 0.00000 -0.00178 -0.02069 -0.02243 -2.07134 D27 -3.12391 0.00023 0.00064 -0.00470 -0.00418 -3.12809 D28 -0.93041 -0.00060 -0.00005 -0.02470 -0.02470 -0.95511 D29 1.05630 0.00026 0.00032 -0.01294 -0.01264 1.04366 Item Value Threshold Converged? Maximum Force 0.005666 0.000450 NO RMS Force 0.001658 0.000300 NO Maximum Displacement 0.111782 0.001800 NO RMS Displacement 0.037700 0.001200 NO Predicted change in Energy=-4.314317D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004401 -0.040367 0.021323 2 6 0 0.010612 0.023256 1.532259 3 6 0 1.066201 0.078016 2.316784 4 6 0 1.629525 -2.561814 0.005155 5 6 0 2.084876 -1.465229 -0.562980 6 6 0 1.378953 -0.131702 -0.660446 7 1 0 -0.615491 -0.872662 -0.298273 8 1 0 -0.489499 0.858346 -0.342498 9 1 0 -0.970940 0.049898 1.974353 10 1 0 0.963192 0.152166 3.382254 11 1 0 2.068491 0.032450 1.939127 12 1 0 2.200486 -3.470282 -0.004274 13 1 0 0.687663 -2.598358 0.515774 14 1 0 3.049699 -1.486144 -1.040887 15 1 0 2.030290 0.645725 -0.272160 16 1 0 1.243693 0.091571 -1.716703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512288 0.000000 3 C 2.531912 1.316339 0.000000 4 C 2.999831 3.411087 3.553825 0.000000 5 C 2.588439 3.302754 3.422331 1.316291 0.000000 6 C 1.537057 2.589271 3.000949 2.532046 1.511992 7 H 1.085874 2.132022 3.251216 2.825845 2.777262 8 H 1.088112 2.112392 3.178192 4.038394 3.474912 9 H 2.184894 1.076847 2.065912 4.178660 4.251079 10 H 3.500315 2.084828 1.073002 4.383433 4.408969 11 H 2.818465 2.097736 1.072048 3.265448 2.916136 12 H 4.072808 4.400146 4.389116 1.073033 2.084648 13 H 2.693445 2.892144 3.248063 1.071994 2.097593 14 H 3.534459 4.258570 4.201764 2.065954 1.076901 15 H 2.158954 2.778938 2.820353 3.244353 2.131592 16 H 2.138688 3.475760 4.037413 3.186552 2.112413 6 7 8 9 10 6 C 0.000000 7 H 2.158239 0.000000 8 H 2.138317 1.736150 0.000000 9 H 3.535130 2.478364 2.500634 0.000000 10 H 4.073924 4.133859 4.059899 2.394475 0.000000 11 H 2.694474 3.609563 3.525795 3.039685 1.821711 12 H 3.500228 3.842368 5.107586 5.134644 5.110929 13 H 2.818824 2.310608 3.751152 3.448431 3.982211 14 H 2.184179 3.789650 4.302360 5.255153 5.157687 15 H 1.086002 3.050629 2.529722 3.795946 3.838884 16 H 1.088037 2.529477 2.341012 4.304675 5.107025 11 12 13 14 15 11 H 0.000000 12 H 4.007913 0.000000 13 H 3.294507 1.821905 0.000000 14 H 3.485596 2.394271 3.039643 0.000000 15 H 2.295072 4.128226 3.598273 2.484955 0.000000 16 H 3.748183 4.066284 3.539611 2.491499 1.735663 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.565437 1.015888 -0.520646 2 6 0 -1.607311 -0.069915 -0.370497 3 6 0 -1.681700 -0.966616 0.590306 4 6 0 1.673410 -0.979825 -0.581331 5 6 0 1.612528 -0.066834 0.364906 6 6 0 0.569085 1.016865 0.516372 7 1 0 -0.143706 0.970038 -1.520227 8 1 0 -1.078189 1.973380 -0.455208 9 1 0 -2.364867 -0.059966 -1.135748 10 1 0 -2.482600 -1.679905 0.623640 11 1 0 -0.946483 -1.042243 1.366851 12 1 0 2.475825 -1.691416 -0.615508 13 1 0 0.925538 -1.070686 -1.343961 14 1 0 2.382956 -0.041372 1.116908 15 1 0 0.148265 0.969353 1.516398 16 1 0 1.079810 1.975439 0.452191 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2978665 2.5863435 2.1901138 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9996751593 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687589914 A.U. after 11 cycles Convg = 0.2829D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000425733 0.000316637 -0.000948230 2 6 0.000801876 0.000780843 0.001286898 3 6 -0.000980559 -0.000676212 -0.000509873 4 6 0.000726588 0.000971238 -0.000042096 5 6 -0.000073548 -0.001636514 -0.000157811 6 6 -0.000234203 0.000934384 -0.000496285 7 1 0.000055317 -0.000214079 -0.000278148 8 1 -0.000354054 -0.000121459 0.000367214 9 1 -0.000019436 0.000443618 0.000364330 10 1 0.000039321 -0.000177962 0.000396498 11 1 -0.000079319 0.000269327 0.000190000 12 1 0.000194514 -0.000305818 0.000189092 13 1 0.000048449 -0.000207976 -0.000234121 14 1 0.000042288 -0.000473790 -0.000246386 15 1 -0.000120804 0.000286068 0.000136079 16 1 0.000379304 -0.000188307 -0.000017161 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636514 RMS 0.000520606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001864167 RMS 0.000525592 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 8.74D-01 RLast= 2.27D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00306 0.00561 0.00634 0.01577 0.01582 Eigenvalues --- 0.02872 0.02873 0.02875 0.02949 0.03675 Eigenvalues --- 0.03682 0.05319 0.05452 0.09935 0.09959 Eigenvalues --- 0.13221 0.13332 0.15673 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16131 0.21841 0.21994 Eigenvalues --- 0.22003 0.24467 0.28880 0.31344 0.31688 Eigenvalues --- 0.31786 0.31973 0.32050 0.32900 0.33136 Eigenvalues --- 0.33259 0.33544 0.33751 0.33853 0.36458 Eigenvalues --- 0.57044 0.626861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.26130958D-04. Quartic linear search produced a step of -0.11018. Iteration 1 RMS(Cart)= 0.03147796 RMS(Int)= 0.00035223 Iteration 2 RMS(Cart)= 0.00055800 RMS(Int)= 0.00000760 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85781 0.00175 0.00019 0.00455 0.00474 2.86255 R2 2.90462 0.00128 -0.00049 0.00500 0.00451 2.90913 R3 2.05200 0.00021 0.00003 -0.00027 -0.00024 2.05176 R4 2.05623 -0.00006 0.00002 -0.00101 -0.00099 2.05524 R5 2.48752 -0.00080 -0.00089 0.00006 -0.00082 2.48670 R6 2.03495 0.00018 -0.00032 0.00043 0.00011 2.03505 R7 2.02768 0.00038 -0.00026 0.00080 0.00054 2.02822 R8 2.02588 -0.00015 -0.00062 0.00025 -0.00036 2.02551 R9 2.48743 -0.00075 -0.00088 0.00012 -0.00077 2.48666 R10 2.02774 0.00036 -0.00025 0.00074 0.00049 2.02823 R11 2.02578 -0.00015 -0.00066 0.00036 -0.00030 2.02548 R12 2.85725 0.00186 0.00023 0.00475 0.00499 2.86224 R13 2.03505 0.00016 -0.00033 0.00039 0.00006 2.03511 R14 2.05225 0.00018 0.00000 -0.00028 -0.00028 2.05196 R15 2.05609 -0.00007 0.00004 -0.00108 -0.00104 2.05505 A1 2.02861 0.00118 0.00226 0.00003 0.00230 2.03091 A2 1.90567 -0.00022 0.00077 -0.00168 -0.00089 1.90478 A3 1.87672 -0.00064 -0.00132 -0.00026 -0.00159 1.87514 A4 1.91179 -0.00049 -0.00034 -0.00094 -0.00125 1.91053 A5 1.88251 -0.00001 -0.00090 0.00267 0.00177 1.88427 A6 1.84994 0.00010 -0.00083 0.00029 -0.00054 1.84940 A7 2.21492 0.00098 0.00100 0.00190 0.00289 2.21781 A8 1.99048 -0.00014 0.00070 -0.00196 -0.00127 1.98921 A9 2.07743 -0.00084 -0.00172 0.00028 -0.00145 2.07598 A10 2.11495 -0.00001 -0.00046 0.00111 0.00064 2.11560 A11 2.13887 0.00018 -0.00003 0.00104 0.00101 2.13988 A12 2.02917 -0.00017 0.00050 -0.00215 -0.00165 2.02752 A13 2.11467 0.00002 -0.00047 0.00130 0.00083 2.11550 A14 2.13878 0.00015 0.00006 0.00069 0.00074 2.13952 A15 2.02955 -0.00017 0.00043 -0.00198 -0.00156 2.02799 A16 2.21563 0.00085 0.00116 0.00098 0.00213 2.21776 A17 2.07750 -0.00082 -0.00183 0.00050 -0.00133 2.07617 A18 1.98976 -0.00002 0.00064 -0.00130 -0.00067 1.98909 A19 2.02789 0.00127 0.00232 0.00024 0.00257 2.03045 A20 1.91264 -0.00053 -0.00020 -0.00145 -0.00163 1.91101 A21 1.88308 -0.00009 -0.00105 0.00239 0.00134 1.88442 A22 1.90530 -0.00022 0.00083 -0.00156 -0.00071 1.90459 A23 1.87717 -0.00064 -0.00143 -0.00002 -0.00147 1.87571 A24 1.84913 0.00013 -0.00085 0.00054 -0.00030 1.84883 D1 0.06602 -0.00022 0.00340 -0.04367 -0.04026 0.02576 D2 -3.10435 -0.00010 0.00246 -0.03471 -0.03223 -3.13658 D3 2.23870 -0.00016 0.00537 -0.04632 -0.04095 2.19775 D4 -0.93167 -0.00004 0.00444 -0.03735 -0.03292 -0.96459 D5 -2.04481 -0.00050 0.00410 -0.04696 -0.04287 -2.08768 D6 1.06800 -0.00038 0.00316 -0.03800 -0.03484 1.03316 D7 1.28843 0.00012 -0.00454 -0.00231 -0.00686 1.28156 D8 -0.88078 -0.00011 -0.00733 0.00083 -0.00650 -0.88728 D9 -2.88648 0.00006 -0.00567 -0.00035 -0.00602 -2.89250 D10 -0.88111 -0.00008 -0.00708 0.00072 -0.00636 -0.88748 D11 -3.05032 -0.00030 -0.00987 0.00387 -0.00600 -3.05632 D12 1.22717 -0.00013 -0.00820 0.00268 -0.00552 1.22165 D13 -2.88702 0.00007 -0.00545 -0.00058 -0.00603 -2.89305 D14 1.22696 -0.00016 -0.00824 0.00257 -0.00567 1.22130 D15 -0.77873 0.00001 -0.00658 0.00138 -0.00519 -0.78392 D16 3.10731 0.00025 0.00003 0.00871 0.00873 3.11604 D17 -0.05573 0.00029 0.00052 0.00855 0.00906 -0.04667 D18 -0.00423 0.00011 0.00096 -0.00062 0.00034 -0.00389 D19 3.11592 0.00015 0.00145 -0.00078 0.00067 3.11659 D20 3.10999 0.00020 -0.00022 0.00768 0.00746 3.11745 D21 -0.00381 0.00008 0.00086 -0.00076 0.00010 -0.00371 D22 -0.05300 0.00026 0.00035 0.00784 0.00819 -0.04481 D23 3.11638 0.00014 0.00143 -0.00061 0.00083 3.11721 D24 0.04010 -0.00016 0.00154 -0.03039 -0.02884 0.01126 D25 2.21307 -0.00010 0.00380 -0.03347 -0.02968 2.18339 D26 -2.07134 -0.00040 0.00247 -0.03364 -0.03117 -2.10251 D27 -3.12809 -0.00006 0.00046 -0.02228 -0.02181 3.13329 D28 -0.95511 0.00000 0.00272 -0.02537 -0.02265 -0.97777 D29 1.04366 -0.00030 0.00139 -0.02553 -0.02413 1.01952 Item Value Threshold Converged? Maximum Force 0.001864 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.134486 0.001800 NO RMS Displacement 0.031542 0.001200 NO Predicted change in Energy=-6.936004D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000375 -0.030809 0.014486 2 6 0 0.006804 0.033186 1.527911 3 6 0 1.060213 0.042347 2.316483 4 6 0 1.648075 -2.547938 0.030066 5 6 0 2.083936 -1.461277 -0.570558 6 6 0 1.374077 -0.127154 -0.672166 7 1 0 -0.622799 -0.861598 -0.303667 8 1 0 -0.493778 0.868324 -0.347399 9 1 0 -0.974171 0.094880 1.967911 10 1 0 0.956507 0.113406 3.382383 11 1 0 2.061749 -0.038717 1.943351 12 1 0 2.222887 -3.454319 0.025786 13 1 0 0.718772 -2.579529 0.563196 14 1 0 3.037370 -1.488698 -1.070551 15 1 0 2.025723 0.652606 -0.289537 16 1 0 1.237163 0.090159 -1.728888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514794 0.000000 3 C 2.535624 1.315903 0.000000 4 C 3.008915 3.405806 3.504691 0.000000 5 C 2.594777 3.309300 3.412315 1.315886 0.000000 6 C 1.539446 2.595281 3.009861 2.535429 1.514631 7 H 1.085745 2.133475 3.242658 2.848156 2.785186 8 H 1.087588 2.113013 3.192709 4.049798 3.481587 9 H 2.186309 1.076903 2.064699 4.197131 4.268193 10 H 3.504163 2.085051 1.073289 4.335788 4.401871 11 H 2.823640 2.097751 1.071855 3.182448 2.888582 12 H 4.082088 4.396601 4.338868 1.073291 2.084982 13 H 2.704483 2.874692 3.172512 1.071835 2.097512 14 H 3.539864 4.272290 4.210136 2.064821 1.076931 15 H 2.159760 2.786186 2.845341 3.238557 2.133275 16 H 2.141374 3.481919 4.049520 3.197237 2.113222 6 7 8 9 10 6 C 0.000000 7 H 2.159332 0.000000 8 H 2.141340 1.735278 0.000000 9 H 3.540280 2.489655 2.487902 0.000000 10 H 4.083088 4.126961 4.072408 2.393448 0.000000 11 H 2.705854 3.596251 3.549786 3.038958 1.820856 12 H 3.503947 3.863764 5.119061 5.156535 5.059558 13 H 2.823064 2.345751 3.766583 3.462910 3.905923 14 H 2.186105 3.791860 4.306682 5.275645 5.169657 15 H 1.085852 3.050850 2.529382 3.795590 3.862248 16 H 1.087488 2.529141 2.347383 4.307707 5.119023 11 12 13 14 15 11 H 0.000000 12 H 3.920378 0.000000 13 H 3.188125 1.821107 0.000000 14 H 3.483947 2.393533 3.038904 0.000000 15 H 2.337737 4.123729 3.589147 2.493711 0.000000 16 H 3.765885 4.076010 3.556629 2.483333 1.734908 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.575390 1.028073 -0.510657 2 6 0 -1.616331 -0.060445 -0.348877 3 6 0 -1.655649 -0.988143 0.583556 4 6 0 1.650555 -0.995303 -0.579125 5 6 0 1.619279 -0.059640 0.345598 6 6 0 0.577924 1.028007 0.509029 7 1 0 -0.168985 0.985222 -1.516560 8 1 0 -1.088980 1.983847 -0.436030 9 1 0 -2.402032 -0.027347 -1.084606 10 1 0 -2.454604 -1.703735 0.622893 11 1 0 -0.893561 -1.088961 1.330504 12 1 0 2.449921 -1.710354 -0.619972 13 1 0 0.881380 -1.102786 -1.317805 14 1 0 2.412073 -0.019130 1.073347 15 1 0 0.172000 0.983595 1.515174 16 1 0 1.090456 1.984351 0.435901 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2564391 2.6166570 2.1833277 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9488477009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687666249 A.U. after 10 cycles Convg = 0.9960D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000595851 0.000036274 0.000010364 2 6 0.000250936 0.000150473 -0.000022241 3 6 -0.000221416 -0.000175414 -0.000122772 4 6 0.000142556 0.000227396 -0.000048117 5 6 -0.000179101 -0.000118388 -0.000014984 6 6 -0.000445439 -0.000149779 0.000334573 7 1 -0.000021291 -0.000555602 -0.000149677 8 1 -0.000119735 0.000175155 0.000038987 9 1 -0.000086525 0.000391653 0.000185693 10 1 -0.000149893 0.000007758 0.000205297 11 1 -0.000019901 0.000172927 -0.000111592 12 1 0.000191095 -0.000134741 -0.000058519 13 1 -0.000073436 0.000017655 -0.000149577 14 1 0.000017137 -0.000255959 -0.000291192 15 1 0.000128120 0.000300264 0.000437306 16 1 -0.000008958 -0.000089674 -0.000243549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595851 RMS 0.000217648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000840770 RMS 0.000255941 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.10D+00 RLast= 1.16D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00157 0.00628 0.00737 0.01576 0.01848 Eigenvalues --- 0.02869 0.02873 0.02874 0.02907 0.03665 Eigenvalues --- 0.04085 0.05314 0.05462 0.09959 0.10032 Eigenvalues --- 0.13234 0.13255 0.15991 0.15999 0.16000 Eigenvalues --- 0.16000 0.16034 0.16163 0.21989 0.21998 Eigenvalues --- 0.22164 0.24751 0.29325 0.31105 0.31356 Eigenvalues --- 0.31735 0.31786 0.32033 0.32806 0.33136 Eigenvalues --- 0.33294 0.33543 0.33563 0.33854 0.36218 Eigenvalues --- 0.57044 0.624751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.53551369D-04. Quartic linear search produced a step of 0.10965. Iteration 1 RMS(Cart)= 0.04147783 RMS(Int)= 0.00058776 Iteration 2 RMS(Cart)= 0.00112391 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86255 0.00016 0.00052 0.00565 0.00617 2.86871 R2 2.90913 -0.00018 0.00049 0.00551 0.00600 2.91513 R3 2.05176 0.00048 -0.00003 0.00250 0.00247 2.05423 R4 2.05524 0.00019 -0.00011 0.00062 0.00051 2.05575 R5 2.48670 -0.00033 -0.00009 0.00103 0.00094 2.48764 R6 2.03505 0.00018 0.00001 0.00243 0.00244 2.03749 R7 2.02822 0.00022 0.00006 0.00295 0.00301 2.03124 R8 2.02551 0.00001 -0.00004 0.00181 0.00177 2.02728 R9 2.48666 -0.00029 -0.00008 0.00118 0.00109 2.48776 R10 2.02823 0.00022 0.00005 0.00287 0.00293 2.03115 R11 2.02548 -0.00001 -0.00003 0.00190 0.00187 2.02734 R12 2.86224 0.00024 0.00055 0.00616 0.00671 2.86895 R13 2.03511 0.00016 0.00001 0.00232 0.00233 2.03744 R14 2.05196 0.00045 -0.00003 0.00236 0.00232 2.05429 R15 2.05505 0.00022 -0.00011 0.00065 0.00053 2.05559 A1 2.03091 0.00075 0.00025 0.00248 0.00273 2.03364 A2 1.90478 0.00002 -0.00010 0.00039 0.00029 1.90506 A3 1.87514 -0.00049 -0.00017 -0.00509 -0.00526 1.86987 A4 1.91053 -0.00038 -0.00014 -0.00164 -0.00177 1.90876 A5 1.88427 -0.00013 0.00019 0.00184 0.00204 1.88631 A6 1.84940 0.00019 -0.00006 0.00200 0.00194 1.85134 A7 2.21781 0.00029 0.00032 0.00266 0.00298 2.22079 A8 1.98921 0.00000 -0.00014 -0.00193 -0.00207 1.98714 A9 2.07598 -0.00029 -0.00016 -0.00069 -0.00085 2.07513 A10 2.11560 -0.00011 0.00007 0.00071 0.00078 2.11638 A11 2.13988 -0.00005 0.00011 0.00095 0.00105 2.14094 A12 2.02752 0.00016 -0.00018 -0.00157 -0.00175 2.02577 A13 2.11550 -0.00010 0.00009 0.00100 0.00109 2.11659 A14 2.13952 -0.00001 0.00008 0.00074 0.00082 2.14034 A15 2.02799 0.00011 -0.00017 -0.00166 -0.00183 2.02616 A16 2.21776 0.00033 0.00023 0.00168 0.00192 2.21968 A17 2.07617 -0.00033 -0.00015 -0.00063 -0.00078 2.07539 A18 1.98909 0.00001 -0.00007 -0.00104 -0.00112 1.98798 A19 2.03045 0.00084 0.00028 0.00305 0.00334 2.03379 A20 1.91101 -0.00044 -0.00018 -0.00252 -0.00270 1.90831 A21 1.88442 -0.00015 0.00015 0.00130 0.00146 1.88587 A22 1.90459 0.00002 -0.00008 0.00069 0.00062 1.90521 A23 1.87571 -0.00053 -0.00016 -0.00513 -0.00529 1.87042 A24 1.84883 0.00022 -0.00003 0.00260 0.00257 1.85139 D1 0.02576 -0.00003 -0.00441 -0.06040 -0.06481 -0.03905 D2 -3.13658 -0.00017 -0.00353 -0.05825 -0.06178 3.08482 D3 2.19775 0.00004 -0.00449 -0.06040 -0.06489 2.13286 D4 -0.96459 -0.00010 -0.00361 -0.05825 -0.06186 -1.02645 D5 -2.08768 0.00001 -0.00470 -0.06053 -0.06523 -2.15291 D6 1.03316 -0.00012 -0.00382 -0.05838 -0.06220 0.97096 D7 1.28156 0.00053 -0.00075 0.06888 0.06812 1.34969 D8 -0.88728 0.00023 -0.00071 0.06772 0.06701 -0.82027 D9 -2.89250 0.00028 -0.00066 0.06526 0.06460 -2.82790 D10 -0.88748 0.00024 -0.00070 0.06783 0.06714 -0.82034 D11 -3.05632 -0.00006 -0.00066 0.06667 0.06602 -2.99030 D12 1.22165 0.00000 -0.00061 0.06421 0.06361 1.28526 D13 -2.89305 0.00029 -0.00066 0.06533 0.06467 -2.82837 D14 1.22130 -0.00001 -0.00062 0.06418 0.06356 1.28485 D15 -0.78392 0.00005 -0.00057 0.06171 0.06115 -0.72277 D16 3.11604 -0.00006 0.00096 0.00629 0.00725 3.12328 D17 -0.04667 0.00008 0.00099 0.01162 0.01261 -0.03406 D18 -0.00389 0.00008 0.00004 0.00405 0.00409 0.00020 D19 3.11659 0.00022 0.00007 0.00938 0.00946 3.12605 D20 3.11745 -0.00007 0.00082 0.00444 0.00526 3.12271 D21 -0.00371 0.00007 0.00001 0.00382 0.00383 0.00012 D22 -0.04481 0.00006 0.00090 0.00970 0.01060 -0.03421 D23 3.11721 0.00020 0.00009 0.00908 0.00917 3.12638 D24 0.01126 0.00001 -0.00316 -0.03804 -0.04120 -0.02995 D25 2.18339 0.00007 -0.00325 -0.03854 -0.04179 2.14160 D26 -2.10251 0.00006 -0.00342 -0.03783 -0.04124 -2.14375 D27 3.13329 -0.00013 -0.00239 -0.03744 -0.03984 3.09345 D28 -0.97777 -0.00007 -0.00248 -0.03794 -0.04043 -1.01819 D29 1.01952 -0.00008 -0.00265 -0.03724 -0.03988 0.97965 Item Value Threshold Converged? Maximum Force 0.000841 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.162470 0.001800 NO RMS Displacement 0.041943 0.001200 NO Predicted change in Energy=-8.344777D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000376 -0.044017 0.022521 2 6 0 -0.001315 0.067922 1.536446 3 6 0 1.043980 0.059285 2.336570 4 6 0 1.664052 -2.565243 0.003631 5 6 0 2.085634 -1.472544 -0.597499 6 6 0 1.379919 -0.129853 -0.660926 7 1 0 -0.602336 -0.899867 -0.272183 8 1 0 -0.514507 0.833281 -0.364065 9 1 0 -0.984338 0.180856 1.964717 10 1 0 0.932702 0.162043 3.400728 11 1 0 2.047316 -0.063221 1.977137 12 1 0 2.236307 -3.474593 -0.026107 13 1 0 0.747006 -2.602828 0.559115 14 1 0 3.023960 -1.498370 -1.127892 15 1 0 2.033021 0.636224 -0.250645 16 1 0 1.251126 0.115795 -1.712740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518058 0.000000 3 C 2.540900 1.316402 0.000000 4 C 3.021135 3.472251 3.565843 0.000000 5 C 2.603181 3.358885 3.469914 1.316464 0.000000 6 C 1.542621 2.602953 3.022186 2.540372 1.518182 7 H 1.087054 2.137517 3.230467 2.825963 2.767484 8 H 1.087857 2.112127 3.212690 4.053552 3.483109 9 H 2.188807 1.078195 2.065703 4.289626 4.327056 10 H 3.510752 2.087294 1.074884 4.417378 4.470677 11 H 2.830889 2.099594 1.072791 3.209631 2.935373 12 H 4.095604 4.471906 4.414995 1.074839 2.087437 13 H 2.719195 2.940759 3.214713 1.072823 2.099338 14 H 3.547562 4.324841 4.283585 2.065891 1.078165 15 H 2.161493 2.766801 2.829265 3.232675 2.137751 16 H 2.145444 3.482544 4.054998 3.210047 2.112578 6 7 8 9 10 6 C 0.000000 7 H 2.161800 0.000000 8 H 2.145834 1.737803 0.000000 9 H 3.546865 2.513486 2.463661 0.000000 10 H 4.096613 4.119984 4.088844 2.395313 0.000000 11 H 2.721991 3.574922 3.584394 3.041488 1.822009 12 H 3.510511 3.840269 5.122400 5.262912 5.164079 13 H 2.829255 2.326339 3.774986 3.566814 3.969101 14 H 2.189467 3.773654 4.305900 5.333899 5.257255 15 H 1.087082 3.050434 2.557654 3.770895 3.842926 16 H 1.087770 2.557752 2.334774 4.304094 5.123582 11 12 13 14 15 11 H 0.000000 12 H 3.960577 0.000000 13 H 3.186094 1.822218 0.000000 14 H 3.557344 2.395784 3.041436 0.000000 15 H 2.335047 4.121961 3.577849 2.511576 0.000000 16 H 3.779042 4.087322 3.578599 2.467897 1.737794 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.571125 1.014411 0.517977 2 6 0 1.644061 -0.045425 0.344614 3 6 0 1.688492 -0.992094 -0.569038 4 6 0 -1.689891 -0.988625 0.571906 5 6 0 -1.642857 -0.047057 -0.346960 6 6 0 -0.571032 1.014308 -0.518922 7 1 0 0.150656 0.936102 1.517357 8 1 0 1.066396 1.982012 0.474547 9 1 0 2.449013 0.028195 1.058152 10 1 0 2.507877 -1.686362 -0.613479 11 1 0 0.914323 -1.129179 -1.298935 12 1 0 -2.507677 -1.684721 0.616126 13 1 0 -0.919158 -1.118888 1.306720 14 1 0 -2.443952 0.020658 -1.065362 15 1 0 -0.150012 0.937593 -1.518223 16 1 0 -1.066849 1.981481 -0.474367 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3243761 2.5448598 2.1400026 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1060408377 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687647225 A.U. after 13 cycles Convg = 0.1862D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000920774 -0.000090231 0.000721093 2 6 0.000140431 -0.000701414 -0.000764645 3 6 0.000132760 -0.000037735 0.000073961 4 6 -0.000022936 -0.000003932 0.000047154 5 6 -0.000401618 0.000795557 0.000673309 6 6 -0.000284662 -0.000860575 0.000642636 7 1 0.000135593 0.000489301 0.000203852 8 1 0.000311934 -0.000242795 -0.000235307 9 1 0.000743649 -0.000184416 -0.000230451 10 1 -0.000190819 0.000042171 -0.001020991 11 1 -0.000586530 -0.000187711 -0.000167102 12 1 -0.000366363 0.000918784 -0.000219215 13 1 0.000502283 0.000354935 -0.000113865 14 1 -0.000643976 0.000007284 0.000464773 15 1 -0.000199593 -0.000430890 -0.000311778 16 1 -0.000190927 0.000131666 0.000236577 ------------------------------------------------------------------- Cartesian Forces: Max 0.001020991 RMS 0.000458748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002230963 RMS 0.000705952 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 5 4 Trust test=-2.28D-01 RLast= 2.70D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00198 0.00629 0.00884 0.01577 0.01884 Eigenvalues --- 0.02873 0.02873 0.02899 0.02921 0.03653 Eigenvalues --- 0.04314 0.05311 0.05449 0.09985 0.10062 Eigenvalues --- 0.13249 0.13741 0.15974 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16165 0.21997 0.22010 Eigenvalues --- 0.22163 0.27113 0.29419 0.31345 0.31723 Eigenvalues --- 0.31785 0.32027 0.32261 0.33136 0.33271 Eigenvalues --- 0.33507 0.33544 0.33853 0.35867 0.40546 Eigenvalues --- 0.57044 0.621041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.65328190D-05. Quartic linear search produced a step of -0.55841. Iteration 1 RMS(Cart)= 0.02153895 RMS(Int)= 0.00007917 Iteration 2 RMS(Cart)= 0.00012592 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86871 -0.00218 -0.00344 -0.00165 -0.00509 2.86362 R2 2.91513 -0.00212 -0.00335 -0.00250 -0.00585 2.90928 R3 2.05423 -0.00052 -0.00138 0.00045 -0.00093 2.05330 R4 2.05575 -0.00026 -0.00028 -0.00012 -0.00040 2.05535 R5 2.48764 -0.00119 -0.00053 -0.00124 -0.00176 2.48588 R6 2.03749 -0.00079 -0.00136 -0.00046 -0.00183 2.03567 R7 2.03124 -0.00099 -0.00168 -0.00054 -0.00222 2.02901 R8 2.02728 -0.00047 -0.00099 -0.00044 -0.00143 2.02586 R9 2.48776 -0.00122 -0.00061 -0.00120 -0.00181 2.48595 R10 2.03115 -0.00097 -0.00163 -0.00053 -0.00217 2.02898 R11 2.02734 -0.00050 -0.00104 -0.00049 -0.00153 2.02581 R12 2.86895 -0.00223 -0.00375 -0.00145 -0.00520 2.86375 R13 2.03744 -0.00079 -0.00130 -0.00052 -0.00182 2.03561 R14 2.05429 -0.00054 -0.00130 0.00033 -0.00097 2.05332 R15 2.05559 -0.00018 -0.00030 0.00006 -0.00024 2.05535 A1 2.03364 -0.00153 -0.00153 -0.00084 -0.00237 2.03127 A2 1.90506 0.00007 -0.00016 0.00020 0.00004 1.90510 A3 1.86987 0.00106 0.00294 0.00020 0.00314 1.87301 A4 1.90876 0.00072 0.00099 0.00000 0.00099 1.90974 A5 1.88631 0.00000 -0.00114 -0.00061 -0.00175 1.88457 A6 1.85134 -0.00022 -0.00108 0.00126 0.00018 1.85152 A7 2.22079 -0.00098 -0.00166 -0.00067 -0.00233 2.21846 A8 1.98714 0.00057 0.00116 0.00083 0.00199 1.98913 A9 2.07513 0.00041 0.00048 -0.00020 0.00027 2.07540 A10 2.11638 -0.00016 -0.00043 -0.00064 -0.00108 2.11530 A11 2.14094 -0.00029 -0.00059 -0.00081 -0.00140 2.13954 A12 2.02577 0.00046 0.00098 0.00149 0.00247 2.02824 A13 2.11659 -0.00020 -0.00061 -0.00067 -0.00128 2.11531 A14 2.14034 -0.00019 -0.00046 -0.00042 -0.00088 2.13946 A15 2.02616 0.00038 0.00102 0.00112 0.00215 2.02831 A16 2.21968 -0.00073 -0.00107 -0.00025 -0.00132 2.21836 A17 2.07539 0.00033 0.00043 -0.00045 -0.00002 2.07537 A18 1.98798 0.00040 0.00062 0.00065 0.00127 1.98925 A19 2.03379 -0.00150 -0.00186 -0.00045 -0.00231 2.03148 A20 1.90831 0.00072 0.00151 -0.00031 0.00120 1.90951 A21 1.88587 0.00006 -0.00081 -0.00057 -0.00138 1.88449 A22 1.90521 0.00005 -0.00034 0.00022 -0.00013 1.90508 A23 1.87042 0.00098 0.00295 -0.00029 0.00267 1.87308 A24 1.85139 -0.00021 -0.00143 0.00159 0.00016 1.85155 D1 -0.03905 -0.00014 0.03619 -0.02225 0.01394 -0.02511 D2 3.08482 -0.00008 0.03450 -0.02512 0.00938 3.09420 D3 2.13286 -0.00028 0.03623 -0.02274 0.01350 2.14636 D4 -1.02645 -0.00022 0.03454 -0.02560 0.00894 -1.01751 D5 -2.15291 0.00006 0.03643 -0.02106 0.01537 -2.13754 D6 0.97096 0.00012 0.03473 -0.02393 0.01081 0.98177 D7 1.34969 -0.00079 -0.03804 0.00793 -0.03011 1.31958 D8 -0.82027 -0.00031 -0.03742 0.00824 -0.02918 -0.84946 D9 -2.82790 -0.00047 -0.03607 0.00682 -0.02925 -2.85715 D10 -0.82034 -0.00032 -0.03749 0.00832 -0.02917 -0.84952 D11 -2.99030 0.00016 -0.03686 0.00862 -0.02825 -3.01855 D12 1.28526 0.00000 -0.03552 0.00720 -0.02832 1.25694 D13 -2.82837 -0.00044 -0.03611 0.00716 -0.02896 -2.85733 D14 1.28485 0.00004 -0.03549 0.00746 -0.02803 1.25682 D15 -0.72277 -0.00012 -0.03414 0.00605 -0.02810 -0.75087 D16 3.12328 -0.00007 -0.00405 -0.00182 -0.00587 3.11742 D17 -0.03406 -0.00016 -0.00704 0.00075 -0.00629 -0.04035 D18 0.00020 -0.00013 -0.00228 0.00116 -0.00112 -0.00092 D19 3.12605 -0.00022 -0.00528 0.00373 -0.00155 3.12450 D20 3.12271 -0.00006 -0.00294 -0.00234 -0.00527 3.11743 D21 0.00012 -0.00012 -0.00214 0.00113 -0.00101 -0.00089 D22 -0.03421 -0.00018 -0.00592 -0.00050 -0.00641 -0.04063 D23 3.12638 -0.00025 -0.00512 0.00297 -0.00215 3.12423 D24 -0.02995 -0.00016 0.02301 -0.01619 0.00682 -0.02313 D25 2.14160 -0.00029 0.02334 -0.01677 0.00657 2.14817 D26 -2.14375 0.00000 0.02303 -0.01494 0.00809 -2.13566 D27 3.09345 -0.00009 0.02225 -0.01953 0.00272 3.09617 D28 -1.01819 -0.00022 0.02257 -0.02010 0.00247 -1.01572 D29 0.97965 0.00007 0.02227 -0.01828 0.00399 0.98364 Item Value Threshold Converged? Maximum Force 0.002231 0.000450 NO RMS Force 0.000706 0.000300 NO Maximum Displacement 0.061100 0.001800 NO RMS Displacement 0.021519 0.001200 NO Predicted change in Energy=-4.693335D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001084 -0.038118 0.016458 2 6 0 0.001633 0.052258 1.529122 3 6 0 1.050289 0.037356 2.323197 4 6 0 1.661276 -2.549405 0.026009 5 6 0 2.084079 -1.463575 -0.584539 6 6 0 1.376053 -0.126199 -0.666096 7 1 0 -0.610496 -0.884226 -0.289046 8 1 0 -0.506196 0.848547 -0.359911 9 1 0 -0.978641 0.158586 1.962918 10 1 0 0.943312 0.129710 3.387563 11 1 0 2.050665 -0.080723 1.956362 12 1 0 2.233412 -3.457723 0.005171 13 1 0 0.744408 -2.579915 0.580655 14 1 0 3.022812 -1.494751 -1.111958 15 1 0 2.027012 0.646739 -0.266784 16 1 0 1.243620 0.106307 -1.720313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515364 0.000000 3 C 2.536164 1.315469 0.000000 4 C 3.011660 3.432553 3.513077 0.000000 5 C 2.596349 3.331951 3.431683 1.315507 0.000000 6 C 1.539527 2.596124 3.011435 2.536196 1.515429 7 H 1.086561 2.134816 3.229758 2.834260 2.771948 8 H 1.087642 2.111969 3.206205 4.048821 3.479352 9 H 2.187011 1.077228 2.064232 4.249000 4.301302 10 H 3.504911 2.084841 1.073708 4.358117 4.429165 11 H 2.823955 2.097320 1.072037 3.157892 2.893022 12 H 4.084948 4.429812 4.357591 1.073692 2.084871 13 H 2.708285 2.894760 3.159133 1.072012 2.097287 14 H 3.541051 4.300705 4.247174 2.064229 1.077200 15 H 2.159265 2.771434 2.834315 3.230299 2.134865 16 H 2.141616 3.479121 4.048717 3.205758 2.112080 6 7 8 9 10 6 C 0.000000 7 H 2.159432 0.000000 8 H 2.141667 1.737355 0.000000 9 H 3.540819 2.508851 2.468762 0.000000 10 H 4.084716 4.118233 4.081834 2.392562 0.000000 11 H 2.708220 3.573410 3.572983 3.038751 1.821771 12 H 3.504956 3.846721 5.116903 5.218022 5.096529 13 H 2.823842 2.338269 3.768690 3.518371 3.906452 14 H 2.187131 3.775030 4.302384 5.310368 5.216213 15 H 1.086568 3.049721 2.542939 3.774098 3.846554 16 H 1.087645 2.543114 2.337406 4.302019 5.116750 11 12 13 14 15 11 H 0.000000 12 H 3.904443 0.000000 13 H 3.137649 1.821774 0.000000 14 H 3.515555 2.392569 3.038691 0.000000 15 H 2.339261 4.118637 3.574146 2.508369 0.000000 16 H 3.768852 4.081580 3.572038 2.469616 1.737388 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.574453 1.022566 0.512541 2 6 0 1.630969 -0.050010 0.340249 3 6 0 1.659837 -0.996126 -0.573255 4 6 0 -1.660652 -0.995014 0.573941 5 6 0 -1.630647 -0.050028 -0.340750 6 6 0 -0.573996 1.022555 -0.512743 7 1 0 0.162798 0.959556 1.516127 8 1 0 1.077535 1.985032 0.453085 9 1 0 2.439314 0.014054 1.049401 10 1 0 2.470901 -1.698046 -0.621548 11 1 0 0.879738 -1.123443 -1.297477 12 1 0 -2.471604 -1.697060 0.621935 13 1 0 -0.881445 -1.121316 1.299265 14 1 0 -2.437955 0.012937 -1.051136 15 1 0 -0.162100 0.959550 -1.516238 16 1 0 -1.076975 1.985079 -0.453313 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2912650 2.5972464 2.1667043 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7631430567 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687714594 A.U. after 10 cycles Convg = 0.4663D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223803 -0.000031460 0.000315495 2 6 -0.000412383 0.000146506 -0.000532194 3 6 0.000448525 0.000102439 0.000392943 4 6 -0.000158356 -0.000475443 0.000160630 5 6 -0.000066263 0.000547829 -0.000346219 6 6 0.000005753 -0.000338471 0.000151777 7 1 0.000015871 0.000092566 -0.000046763 8 1 -0.000064073 -0.000064592 -0.000030032 9 1 0.000068192 -0.000091170 0.000025980 10 1 -0.000055906 -0.000031390 -0.000099223 11 1 -0.000092699 -0.000079178 -0.000024146 12 1 0.000006933 0.000106361 -0.000013418 13 1 0.000068419 0.000068376 0.000025038 14 1 0.000000801 -0.000010300 0.000090616 15 1 -0.000067129 -0.000005397 -0.000085004 16 1 0.000078512 0.000063323 0.000014519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547829 RMS 0.000201328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000401907 RMS 0.000092106 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 5 4 6 Trust test= 1.03D+00 RLast= 1.89D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00184 0.00630 0.00938 0.01576 0.01891 Eigenvalues --- 0.02873 0.02874 0.02917 0.02975 0.03666 Eigenvalues --- 0.04319 0.05316 0.05580 0.09962 0.10048 Eigenvalues --- 0.13235 0.13778 0.15781 0.15998 0.16000 Eigenvalues --- 0.16000 0.16002 0.16151 0.22000 0.22016 Eigenvalues --- 0.22160 0.26981 0.29579 0.31350 0.31740 Eigenvalues --- 0.31785 0.32027 0.32289 0.33137 0.33274 Eigenvalues --- 0.33501 0.33545 0.33854 0.35904 0.39696 Eigenvalues --- 0.57046 0.646581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.42937485D-06. Quartic linear search produced a step of 0.00854. Iteration 1 RMS(Cart)= 0.00274423 RMS(Int)= 0.00000498 Iteration 2 RMS(Cart)= 0.00000741 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86362 -0.00023 0.00001 -0.00077 -0.00076 2.86286 R2 2.90928 -0.00011 0.00000 -0.00046 -0.00046 2.90883 R3 2.05330 -0.00007 0.00001 -0.00015 -0.00014 2.05316 R4 2.05535 -0.00001 0.00000 -0.00004 -0.00003 2.05531 R5 2.48588 0.00040 -0.00001 0.00066 0.00065 2.48653 R6 2.03567 -0.00006 0.00001 -0.00017 -0.00016 2.03550 R7 2.02901 -0.00010 0.00001 -0.00027 -0.00026 2.02875 R8 2.02586 -0.00007 0.00000 -0.00019 -0.00019 2.02567 R9 2.48595 0.00035 -0.00001 0.00058 0.00057 2.48652 R10 2.02898 -0.00009 0.00001 -0.00024 -0.00024 2.02875 R11 2.02581 -0.00005 0.00000 -0.00013 -0.00012 2.02569 R12 2.86375 -0.00028 0.00001 -0.00091 -0.00090 2.86285 R13 2.03561 -0.00004 0.00000 -0.00012 -0.00012 2.03550 R14 2.05332 -0.00008 0.00001 -0.00019 -0.00018 2.05314 R15 2.05535 -0.00001 0.00000 -0.00002 -0.00001 2.05534 A1 2.03127 0.00009 0.00000 0.00054 0.00054 2.03181 A2 1.90510 0.00002 0.00000 0.00032 0.00032 1.90542 A3 1.87301 -0.00003 -0.00002 0.00002 0.00000 1.87301 A4 1.90974 -0.00005 -0.00001 -0.00031 -0.00032 1.90943 A5 1.88457 0.00000 0.00000 0.00015 0.00016 1.88472 A6 1.85152 -0.00004 0.00002 -0.00085 -0.00083 1.85068 A7 2.21846 0.00003 0.00001 0.00012 0.00013 2.21858 A8 1.98913 0.00003 0.00000 0.00029 0.00029 1.98942 A9 2.07540 -0.00006 0.00000 -0.00036 -0.00037 2.07503 A10 2.11530 -0.00005 0.00000 -0.00033 -0.00033 2.11497 A11 2.13954 -0.00004 0.00000 -0.00028 -0.00029 2.13926 A12 2.02824 0.00008 0.00001 0.00057 0.00057 2.02881 A13 2.11531 -0.00005 0.00000 -0.00034 -0.00034 2.11497 A14 2.13946 -0.00003 0.00000 -0.00018 -0.00019 2.13927 A15 2.02831 0.00007 0.00000 0.00049 0.00049 2.02879 A16 2.21836 0.00004 0.00001 0.00017 0.00017 2.21853 A17 2.07537 -0.00005 -0.00001 -0.00030 -0.00031 2.07506 A18 1.98925 0.00001 0.00000 0.00018 0.00018 1.98943 A19 2.03148 0.00004 0.00001 0.00033 0.00034 2.03182 A20 1.90951 -0.00003 -0.00001 -0.00013 -0.00015 1.90936 A21 1.88449 0.00003 0.00000 0.00028 0.00028 1.88478 A22 1.90508 0.00003 0.00000 0.00036 0.00036 1.90545 A23 1.87308 -0.00003 -0.00002 -0.00014 -0.00017 1.87292 A24 1.85155 -0.00005 0.00002 -0.00081 -0.00079 1.85076 D1 -0.02511 -0.00001 -0.00043 -0.00444 -0.00488 -0.02999 D2 3.09420 0.00003 -0.00045 -0.00147 -0.00191 3.09229 D3 2.14636 0.00000 -0.00044 -0.00419 -0.00463 2.14173 D4 -1.01751 0.00004 -0.00045 -0.00121 -0.00166 -1.01917 D5 -2.13754 -0.00005 -0.00043 -0.00501 -0.00544 -2.14298 D6 0.98177 -0.00001 -0.00044 -0.00203 -0.00247 0.97930 D7 1.31958 0.00003 0.00032 0.00320 0.00353 1.32311 D8 -0.84946 -0.00001 0.00032 0.00258 0.00290 -0.84656 D9 -2.85715 0.00004 0.00030 0.00345 0.00376 -2.85339 D10 -0.84952 -0.00002 0.00032 0.00262 0.00295 -0.84657 D11 -3.01855 -0.00006 0.00032 0.00199 0.00232 -3.01623 D12 1.25694 -0.00001 0.00030 0.00287 0.00317 1.26011 D13 -2.85733 0.00005 0.00030 0.00371 0.00401 -2.85332 D14 1.25682 0.00001 0.00030 0.00308 0.00338 1.26021 D15 -0.75087 0.00006 0.00028 0.00396 0.00424 -0.74663 D16 3.11742 0.00005 0.00001 0.00250 0.00252 3.11993 D17 -0.04035 -0.00005 0.00005 -0.00072 -0.00067 -0.04102 D18 -0.00092 0.00000 0.00003 -0.00061 -0.00059 -0.00151 D19 3.12450 -0.00010 0.00007 -0.00384 -0.00377 3.12073 D20 3.11743 0.00004 0.00000 0.00218 0.00218 3.11962 D21 -0.00089 0.00000 0.00002 -0.00069 -0.00067 -0.00156 D22 -0.04063 -0.00004 0.00004 -0.00059 -0.00056 -0.04118 D23 3.12423 -0.00008 0.00006 -0.00347 -0.00341 3.12083 D24 -0.02313 -0.00002 -0.00029 -0.00447 -0.00476 -0.02789 D25 2.14817 0.00000 -0.00030 -0.00410 -0.00440 2.14377 D26 -2.13566 -0.00006 -0.00028 -0.00494 -0.00523 -2.14089 D27 3.09617 0.00002 -0.00032 -0.00172 -0.00204 3.09413 D28 -1.01572 0.00004 -0.00032 -0.00135 -0.00167 -1.01739 D29 0.98364 -0.00002 -0.00031 -0.00219 -0.00250 0.98114 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.010914 0.001800 NO RMS Displacement 0.002747 0.001200 NO Predicted change in Energy=-1.718564D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000842 -0.038162 0.016549 2 6 0 0.001282 0.054674 1.528662 3 6 0 1.049542 0.036840 2.323771 4 6 0 1.662264 -2.549248 0.026222 5 6 0 2.083162 -1.463705 -0.586803 6 6 0 1.376013 -0.126263 -0.666022 7 1 0 -0.609560 -0.884984 -0.288099 8 1 0 -0.507046 0.847174 -0.361423 9 1 0 -0.978866 0.162787 1.962085 10 1 0 0.941615 0.129109 3.387908 11 1 0 2.049457 -0.086498 1.957701 12 1 0 2.234907 -3.457084 0.004784 13 1 0 0.748066 -2.578615 0.585196 14 1 0 3.020849 -1.495248 -1.115929 15 1 0 2.027201 0.645943 -0.265919 16 1 0 1.244110 0.108149 -1.719877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514961 0.000000 3 C 2.536179 1.315813 0.000000 4 C 3.011904 3.434617 3.513120 0.000000 5 C 2.596012 3.333900 3.433867 1.315811 0.000000 6 C 1.539285 2.596009 3.011984 2.536138 1.514954 7 H 1.086487 2.134644 3.228660 2.833683 2.770360 8 H 1.087624 2.111605 3.207783 4.048685 3.478525 9 H 2.186783 1.077141 2.064247 4.251854 4.303292 10 H 3.504607 2.084841 1.073569 4.358195 4.431536 11 H 2.823851 2.097385 1.071938 3.153675 2.893499 12 H 4.085063 4.432124 4.357786 1.073567 2.084841 13 H 2.708897 2.895172 3.155017 1.071948 2.097400 14 H 3.540653 4.302778 4.250280 2.064262 1.077138 15 H 2.158877 2.770283 2.834311 3.229205 2.134645 16 H 2.141609 3.478575 4.048954 3.207097 2.111537 6 7 8 9 10 6 C 0.000000 7 H 2.158932 0.000000 8 H 2.141559 1.736737 0.000000 9 H 3.540615 2.509490 2.467730 0.000000 10 H 4.085128 4.116741 4.083102 2.392144 0.000000 11 H 2.709065 3.570934 3.575723 3.038569 1.821892 12 H 3.504576 3.846099 5.116547 5.221382 5.096951 13 H 2.823809 2.339697 3.769274 3.520426 3.901848 14 H 2.186783 3.773274 4.301426 5.312341 5.219798 15 H 1.086476 3.049055 2.544017 3.772781 3.846566 16 H 1.087638 2.544090 2.336258 4.301331 5.116778 11 12 13 14 15 11 H 0.000000 12 H 3.899888 0.000000 13 H 3.128583 1.821889 0.000000 14 H 3.517866 2.392175 3.038593 0.000000 15 H 2.341250 4.117190 3.571884 2.508895 0.000000 16 H 3.769755 4.082526 3.574650 2.468286 1.736793 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.574340 1.022135 0.512330 2 6 0 1.632273 -0.048292 0.338925 3 6 0 1.660231 -0.996702 -0.572723 4 6 0 -1.660708 -0.995886 0.573304 5 6 0 -1.631884 -0.048548 -0.339428 6 6 0 -0.574188 1.022157 -0.512502 7 1 0 0.162702 0.957756 1.515756 8 1 0 1.075987 1.985433 0.454604 9 1 0 2.441475 0.017088 1.046845 10 1 0 2.471595 -1.698107 -0.620353 11 1 0 0.877668 -1.127535 -1.293507 12 1 0 -2.471938 -1.697455 0.620770 13 1 0 -0.879062 -1.125585 1.295301 14 1 0 -2.440189 0.015774 -1.048464 15 1 0 -0.162477 0.958151 -1.515909 16 1 0 -1.076145 1.985293 -0.454477 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2940551 2.5965176 2.1652192 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7601439998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687715857 A.U. after 9 cycles Convg = 0.2675D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026387 0.000062181 0.000097707 2 6 -0.000006514 -0.000109623 -0.000086686 3 6 0.000006776 -0.000102789 0.000032746 4 6 0.000050335 -0.000005011 0.000093893 5 6 -0.000004306 0.000108517 0.000079686 6 6 0.000006883 -0.000124851 -0.000025070 7 1 -0.000024755 -0.000004113 0.000002479 8 1 -0.000018287 -0.000002585 -0.000027083 9 1 0.000009261 0.000047605 0.000013960 10 1 -0.000018196 0.000047586 -0.000006498 11 1 0.000004924 0.000058350 -0.000034407 12 1 -0.000004309 -0.000001919 -0.000044445 13 1 -0.000035568 0.000009326 -0.000049922 14 1 -0.000018189 -0.000034695 -0.000038759 15 1 0.000024318 0.000011147 -0.000005362 16 1 0.000001239 0.000040875 -0.000002238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124851 RMS 0.000048725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084345 RMS 0.000026624 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 5 4 6 7 Trust test= 7.35D-01 RLast= 1.79D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00182 0.00626 0.00943 0.01576 0.02012 Eigenvalues --- 0.02873 0.02874 0.02902 0.03661 0.04076 Eigenvalues --- 0.04339 0.05308 0.05324 0.09970 0.10054 Eigenvalues --- 0.13242 0.13852 0.14920 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16143 0.21984 0.22031 Eigenvalues --- 0.22156 0.26451 0.29476 0.31358 0.31749 Eigenvalues --- 0.31786 0.32027 0.32349 0.33133 0.33256 Eigenvalues --- 0.33437 0.33545 0.33857 0.35478 0.38441 Eigenvalues --- 0.57047 0.646651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.83043138D-07. Quartic linear search produced a step of -0.20921. Iteration 1 RMS(Cart)= 0.00062808 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86286 -0.00008 0.00016 -0.00046 -0.00030 2.86257 R2 2.90883 0.00001 0.00010 -0.00009 0.00001 2.90883 R3 2.05316 0.00002 0.00003 -0.00002 0.00001 2.05318 R4 2.05531 0.00002 0.00001 0.00003 0.00004 2.05535 R5 2.48653 -0.00001 -0.00014 0.00022 0.00009 2.48661 R6 2.03550 0.00000 0.00003 -0.00005 -0.00002 2.03549 R7 2.02875 0.00000 0.00005 -0.00009 -0.00003 2.02872 R8 2.02567 0.00001 0.00004 -0.00004 -0.00001 2.02566 R9 2.48652 -0.00001 -0.00012 0.00020 0.00008 2.48660 R10 2.02875 0.00000 0.00005 -0.00008 -0.00003 2.02872 R11 2.02569 0.00000 0.00003 -0.00003 -0.00001 2.02568 R12 2.86285 -0.00007 0.00019 -0.00047 -0.00028 2.86256 R13 2.03550 0.00000 0.00002 -0.00003 0.00000 2.03549 R14 2.05314 0.00002 0.00004 -0.00002 0.00002 2.05316 R15 2.05534 0.00001 0.00000 0.00003 0.00003 2.05537 A1 2.03181 -0.00004 -0.00011 0.00011 -0.00001 2.03180 A2 1.90542 0.00000 -0.00007 0.00000 -0.00007 1.90536 A3 1.87301 0.00003 0.00000 0.00023 0.00023 1.87325 A4 1.90943 0.00002 0.00007 -0.00008 -0.00002 1.90941 A5 1.88472 0.00001 -0.00003 0.00016 0.00013 1.88485 A6 1.85068 -0.00002 0.00017 -0.00047 -0.00029 1.85039 A7 2.21858 -0.00003 -0.00003 -0.00003 -0.00005 2.21853 A8 1.98942 0.00003 -0.00006 0.00024 0.00018 1.98960 A9 2.07503 -0.00001 0.00008 -0.00022 -0.00014 2.07489 A10 2.11497 -0.00001 0.00007 -0.00016 -0.00009 2.11488 A11 2.13926 -0.00002 0.00006 -0.00018 -0.00012 2.13913 A12 2.02881 0.00003 -0.00012 0.00036 0.00024 2.02905 A13 2.11497 -0.00001 0.00007 -0.00016 -0.00009 2.11488 A14 2.13927 -0.00002 0.00004 -0.00015 -0.00011 2.13916 A15 2.02879 0.00003 -0.00010 0.00033 0.00023 2.02902 A16 2.21853 -0.00001 -0.00004 0.00004 0.00001 2.21854 A17 2.07506 -0.00002 0.00006 -0.00024 -0.00017 2.07489 A18 1.98943 0.00003 -0.00004 0.00019 0.00015 1.98958 A19 2.03182 -0.00003 -0.00007 0.00007 0.00000 2.03182 A20 1.90936 0.00002 0.00003 0.00000 0.00003 1.90939 A21 1.88478 0.00000 -0.00006 0.00014 0.00008 1.88486 A22 1.90545 -0.00001 -0.00008 0.00000 -0.00008 1.90537 A23 1.87292 0.00003 0.00003 0.00023 0.00027 1.87318 A24 1.85076 -0.00002 0.00017 -0.00050 -0.00033 1.85043 D1 -0.02999 0.00002 0.00102 0.00026 0.00128 -0.02871 D2 3.09229 -0.00001 0.00040 -0.00031 0.00009 3.09238 D3 2.14173 0.00002 0.00097 0.00023 0.00120 2.14293 D4 -1.01917 -0.00001 0.00035 -0.00034 0.00001 -1.01917 D5 -2.14298 0.00002 0.00114 -0.00020 0.00094 -2.14204 D6 0.97930 -0.00002 0.00052 -0.00076 -0.00025 0.97905 D7 1.32311 -0.00002 -0.00074 0.00021 -0.00053 1.32257 D8 -0.84656 -0.00001 -0.00061 0.00015 -0.00045 -0.84701 D9 -2.85339 0.00000 -0.00079 0.00066 -0.00012 -2.85352 D10 -0.84657 -0.00001 -0.00062 0.00019 -0.00042 -0.84699 D11 -3.01623 0.00001 -0.00048 0.00014 -0.00035 -3.01658 D12 1.26011 0.00001 -0.00066 0.00065 -0.00001 1.26010 D13 -2.85332 0.00000 -0.00084 0.00070 -0.00014 -2.85345 D14 1.26021 0.00001 -0.00071 0.00065 -0.00006 1.26015 D15 -0.74663 0.00002 -0.00089 0.00116 0.00027 -0.74636 D16 3.11993 -0.00006 -0.00053 -0.00104 -0.00157 3.11836 D17 -0.04102 0.00003 0.00014 0.00032 0.00046 -0.04056 D18 -0.00151 -0.00002 0.00012 -0.00045 -0.00033 -0.00184 D19 3.12073 0.00007 0.00079 0.00091 0.00170 3.12243 D20 3.11962 -0.00005 -0.00046 -0.00088 -0.00134 3.11828 D21 -0.00156 -0.00002 0.00014 -0.00043 -0.00029 -0.00185 D22 -0.04118 0.00003 0.00012 0.00037 0.00048 -0.04070 D23 3.12083 0.00006 0.00071 0.00082 0.00153 3.12236 D24 -0.02789 0.00001 0.00100 -0.00068 0.00032 -0.02758 D25 2.14377 0.00002 0.00092 -0.00063 0.00029 2.14406 D26 -2.14089 0.00001 0.00109 -0.00109 0.00001 -2.14088 D27 3.09413 -0.00002 0.00043 -0.00112 -0.00069 3.09344 D28 -1.01739 -0.00001 0.00035 -0.00107 -0.00072 -1.01811 D29 0.98114 -0.00002 0.00052 -0.00153 -0.00100 0.98014 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003174 0.001800 NO RMS Displacement 0.000628 0.001200 YES Predicted change in Energy=-3.367140D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000744 -0.038289 0.016689 2 6 0 0.001247 0.053921 1.528684 3 6 0 1.049586 0.036887 2.323782 4 6 0 1.662229 -2.549319 0.026387 5 6 0 2.083293 -1.463663 -0.586417 6 6 0 1.376170 -0.126387 -0.665771 7 1 0 -0.609550 -0.884934 -0.288294 8 1 0 -0.507014 0.847070 -0.361206 9 1 0 -0.978845 0.161968 1.962230 10 1 0 0.941606 0.130038 3.387819 11 1 0 2.049610 -0.084819 1.957471 12 1 0 2.234403 -3.457411 0.004001 13 1 0 0.747604 -2.578793 0.584647 14 1 0 3.020715 -1.495566 -1.115988 15 1 0 2.027353 0.645817 -0.265629 16 1 0 1.244490 0.108351 -1.719598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514805 0.000000 3 C 2.536044 1.315860 0.000000 4 C 3.011784 3.434037 3.513091 0.000000 5 C 2.595889 3.333412 3.433578 1.315854 0.000000 6 C 1.539288 2.595874 3.011768 2.536043 1.514803 7 H 1.086494 2.134463 3.228843 2.833757 2.770417 8 H 1.087646 2.111658 3.207579 4.048616 3.478491 9 H 2.186758 1.077133 2.064194 4.251333 4.302903 10 H 3.504408 2.084815 1.073551 4.358609 4.431465 11 H 2.823605 2.097355 1.071935 3.154823 2.893737 12 H 4.084903 4.431827 4.358359 1.073553 2.084816 13 H 2.708646 2.894726 3.155561 1.071943 2.097373 14 H 3.540598 4.302603 4.250386 2.064195 1.077137 15 H 2.158907 2.770380 2.834056 3.229161 2.134465 16 H 2.141682 3.478498 4.048705 3.207207 2.111615 6 7 8 9 10 6 C 0.000000 7 H 2.158928 0.000000 8 H 2.141672 1.736568 0.000000 9 H 3.540570 2.509431 2.467862 0.000000 10 H 4.084874 4.117046 4.082625 2.391957 0.000000 11 H 2.708625 3.571383 3.575053 3.038497 1.822013 12 H 3.504409 3.845925 5.116375 5.221065 5.098170 13 H 2.823639 2.339455 3.768984 3.519962 3.902970 14 H 2.186750 3.773165 4.301455 5.312187 5.220111 15 H 1.086486 3.049093 2.544141 3.772889 3.846109 16 H 1.087654 2.544152 2.336386 4.301389 5.116436 11 12 13 14 15 11 H 0.000000 12 H 3.901867 0.000000 13 H 3.130459 1.822001 0.000000 14 H 3.518438 2.391965 3.038515 0.000000 15 H 2.340192 4.117287 3.571952 2.509064 0.000000 16 H 3.769133 4.082325 3.574519 2.468172 1.736597 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.574297 1.022033 0.512410 2 6 0 1.631868 -0.048594 0.339395 3 6 0 1.660282 -0.996463 -0.572867 4 6 0 -1.660614 -0.995965 0.573194 5 6 0 -1.631646 -0.048686 -0.339656 6 6 0 -0.574157 1.022047 -0.512509 7 1 0 0.162556 0.957926 1.515818 8 1 0 1.076028 1.985322 0.454832 9 1 0 2.441067 0.016575 1.047326 10 1 0 2.472130 -1.697247 -0.620999 11 1 0 0.878481 -1.126138 -1.294681 12 1 0 -2.472397 -1.696838 0.621171 13 1 0 -0.879323 -1.125118 1.295666 14 1 0 -2.440315 0.015909 -1.048250 15 1 0 -0.162392 0.958121 -1.515911 16 1 0 -1.076023 1.985264 -0.454768 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2942901 2.5966364 2.1655989 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7666531080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687716141 A.U. after 7 cycles Convg = 0.9758D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015979 -0.000006675 0.000008316 2 6 0.000057313 0.000000564 0.000027034 3 6 -0.000043986 0.000039282 -0.000041490 4 6 -0.000001129 0.000032877 -0.000047400 5 6 -0.000027466 -0.000041395 0.000027628 6 6 0.000015998 -0.000005837 -0.000004173 7 1 -0.000010624 -0.000018541 -0.000008086 8 1 0.000010061 0.000009179 0.000000327 9 1 -0.000008074 -0.000003014 0.000004185 10 1 -0.000004348 -0.000016583 0.000009091 11 1 0.000005540 -0.000010131 -0.000002697 12 1 0.000014357 0.000000587 0.000012429 13 1 0.000000237 0.000005183 0.000006629 14 1 0.000005212 -0.000002650 -0.000004364 15 1 0.000012649 0.000018428 0.000012330 16 1 -0.000009761 -0.000001273 0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057313 RMS 0.000019897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055465 RMS 0.000011396 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 5 4 6 7 8 Trust test= 8.44D-01 RLast= 4.25D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00191 0.00605 0.00946 0.01575 0.01988 Eigenvalues --- 0.02872 0.02874 0.02967 0.03661 0.04326 Eigenvalues --- 0.04963 0.05303 0.05343 0.09970 0.10108 Eigenvalues --- 0.13223 0.13851 0.14398 0.15999 0.16000 Eigenvalues --- 0.16001 0.16013 0.16139 0.21976 0.22028 Eigenvalues --- 0.22145 0.26607 0.29292 0.31357 0.31758 Eigenvalues --- 0.31783 0.32025 0.32181 0.33135 0.33200 Eigenvalues --- 0.33411 0.33545 0.33857 0.36300 0.37617 Eigenvalues --- 0.57049 0.670341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.04998370D-08. Quartic linear search produced a step of -0.13495. Iteration 1 RMS(Cart)= 0.00034268 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86257 0.00000 0.00004 -0.00006 -0.00002 2.86255 R2 2.90883 0.00001 0.00000 0.00002 0.00002 2.90886 R3 2.05318 0.00002 0.00000 0.00006 0.00006 2.05323 R4 2.05535 0.00000 -0.00001 0.00002 0.00001 2.05537 R5 2.48661 -0.00006 -0.00001 -0.00007 -0.00008 2.48653 R6 2.03549 0.00001 0.00000 0.00002 0.00002 2.03551 R7 2.02872 0.00001 0.00000 0.00002 0.00002 2.02874 R8 2.02566 0.00001 0.00000 0.00002 0.00002 2.02568 R9 2.48660 -0.00005 -0.00001 -0.00006 -0.00007 2.48653 R10 2.02872 0.00001 0.00000 0.00002 0.00002 2.02874 R11 2.02568 0.00000 0.00000 0.00001 0.00001 2.02569 R12 2.86256 0.00000 0.00004 -0.00005 -0.00001 2.86255 R13 2.03549 0.00001 0.00000 0.00002 0.00002 2.03551 R14 2.05316 0.00003 0.00000 0.00007 0.00007 2.05323 R15 2.05537 0.00000 0.00000 0.00001 0.00001 2.05538 A1 2.03180 -0.00001 0.00000 -0.00005 -0.00005 2.03175 A2 1.90536 0.00001 0.00001 0.00004 0.00005 1.90541 A3 1.87325 0.00000 -0.00003 0.00003 -0.00001 1.87324 A4 1.90941 0.00000 0.00000 0.00002 0.00002 1.90943 A5 1.88485 0.00000 -0.00002 -0.00004 -0.00006 1.88479 A6 1.85039 0.00000 0.00004 0.00001 0.00005 1.85044 A7 2.21853 0.00000 0.00001 -0.00002 -0.00001 2.21852 A8 1.98960 0.00000 -0.00002 0.00004 0.00002 1.98961 A9 2.07489 0.00000 0.00002 -0.00003 -0.00001 2.07488 A10 2.11488 0.00000 0.00001 -0.00003 -0.00001 2.11486 A11 2.13913 0.00000 0.00002 -0.00002 0.00000 2.13913 A12 2.02905 0.00000 -0.00003 0.00005 0.00001 2.02907 A13 2.11488 0.00000 0.00001 -0.00003 -0.00001 2.11487 A14 2.13916 0.00000 0.00001 -0.00003 -0.00002 2.13914 A15 2.02902 0.00000 -0.00003 0.00006 0.00003 2.02905 A16 2.21854 0.00000 0.00000 0.00000 -0.00001 2.21853 A17 2.07489 0.00000 0.00002 -0.00004 -0.00002 2.07487 A18 1.98958 0.00000 -0.00002 0.00004 0.00002 1.98960 A19 2.03182 -0.00001 0.00000 -0.00005 -0.00005 2.03177 A20 1.90939 0.00000 0.00000 0.00003 0.00003 1.90942 A21 1.88486 -0.00001 -0.00001 -0.00006 -0.00007 1.88478 A22 1.90537 0.00001 0.00001 0.00003 0.00004 1.90541 A23 1.87318 0.00001 -0.00004 0.00008 0.00004 1.87322 A24 1.85043 0.00000 0.00004 -0.00002 0.00003 1.85046 D1 -0.02871 0.00000 -0.00017 0.00088 0.00070 -0.02801 D2 3.09238 0.00000 -0.00001 0.00071 0.00070 3.09308 D3 2.14293 0.00000 -0.00016 0.00090 0.00074 2.14367 D4 -1.01917 0.00000 0.00000 0.00073 0.00073 -1.01843 D5 -2.14204 0.00001 -0.00013 0.00095 0.00082 -2.14122 D6 0.97905 0.00001 0.00003 0.00078 0.00081 0.97986 D7 1.32257 0.00000 0.00007 -0.00020 -0.00013 1.32244 D8 -0.84701 0.00000 0.00006 -0.00023 -0.00016 -0.84717 D9 -2.85352 0.00000 0.00002 -0.00018 -0.00017 -2.85368 D10 -0.84699 0.00000 0.00006 -0.00023 -0.00018 -0.84717 D11 -3.01658 0.00000 0.00005 -0.00026 -0.00021 -3.01679 D12 1.26010 0.00000 0.00000 -0.00022 -0.00021 1.25989 D13 -2.85345 0.00000 0.00002 -0.00024 -0.00022 -2.85367 D14 1.26015 0.00000 0.00001 -0.00026 -0.00025 1.25990 D15 -0.74636 0.00000 -0.00004 -0.00022 -0.00026 -0.74661 D16 3.11836 0.00002 0.00021 0.00013 0.00034 3.11871 D17 -0.04056 -0.00001 -0.00006 -0.00008 -0.00015 -0.04070 D18 -0.00184 0.00001 0.00004 0.00030 0.00035 -0.00149 D19 3.12243 -0.00001 -0.00023 0.00009 -0.00014 3.12229 D20 3.11828 0.00002 0.00018 0.00019 0.00037 3.11865 D21 -0.00185 0.00001 0.00004 0.00031 0.00035 -0.00150 D22 -0.04070 0.00000 -0.00007 -0.00002 -0.00008 -0.04078 D23 3.12236 -0.00001 -0.00021 0.00010 -0.00010 3.12226 D24 -0.02758 0.00000 -0.00004 0.00020 0.00016 -0.02742 D25 2.14406 0.00000 -0.00004 0.00023 0.00019 2.14425 D26 -2.14088 0.00000 0.00000 0.00026 0.00026 -2.14062 D27 3.09344 0.00000 0.00009 0.00009 0.00018 3.09362 D28 -1.01811 0.00000 0.00010 0.00011 0.00021 -1.01790 D29 0.98014 0.00001 0.00014 0.00014 0.00028 0.98041 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001627 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-2.733753D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5148 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5393 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0865 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0876 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3159 -DE/DX = -0.0001 ! ! R6 R(2,9) 1.0771 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0736 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0719 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3159 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0736 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0719 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5148 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0771 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0865 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.4136 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.169 -DE/DX = 0.0 ! ! A3 A(2,1,8) 107.3291 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.4012 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.994 -DE/DX = 0.0 ! ! A6 A(7,1,8) 106.0195 -DE/DX = 0.0 ! ! A7 A(1,2,3) 127.1124 -DE/DX = 0.0 ! ! A8 A(1,2,9) 113.9954 -DE/DX = 0.0 ! ! A9 A(3,2,9) 118.8822 -DE/DX = 0.0 ! ! A10 A(2,3,10) 121.1735 -DE/DX = 0.0 ! ! A11 A(2,3,11) 122.5633 -DE/DX = 0.0 ! ! A12 A(10,3,11) 116.2562 -DE/DX = 0.0 ! ! A13 A(5,4,12) 121.1739 -DE/DX = 0.0 ! ! A14 A(5,4,13) 122.5649 -DE/DX = 0.0 ! ! A15 A(12,4,13) 116.2542 -DE/DX = 0.0 ! ! A16 A(4,5,6) 127.1128 -DE/DX = 0.0 ! ! A17 A(4,5,14) 118.8825 -DE/DX = 0.0 ! ! A18 A(6,5,14) 113.9946 -DE/DX = 0.0 ! ! A19 A(1,6,5) 116.4148 -DE/DX = 0.0 ! ! A20 A(1,6,15) 109.4 -DE/DX = 0.0 ! ! A21 A(1,6,16) 107.9943 -DE/DX = 0.0 ! ! A22 A(5,6,15) 109.1697 -DE/DX = 0.0 ! ! A23 A(5,6,16) 107.3255 -DE/DX = 0.0 ! ! A24 A(15,6,16) 106.022 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.645 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 177.1803 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 122.7809 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -58.3939 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -122.7299 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 56.0954 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 75.7779 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) -48.5301 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -163.4944 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -48.5291 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) -172.8371 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 72.1985 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) -163.4908 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 72.2012 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) -42.7632 -DE/DX = 0.0 ! ! D16 D(1,2,3,10) 178.669 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) -2.3237 -DE/DX = 0.0 ! ! D18 D(9,2,3,10) -0.1053 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) 178.902 -DE/DX = 0.0 ! ! D20 D(12,4,5,6) 178.6641 -DE/DX = 0.0 ! ! D21 D(12,4,5,14) -0.1058 -DE/DX = 0.0 ! ! D22 D(13,4,5,6) -2.332 -DE/DX = 0.0 ! ! D23 D(13,4,5,14) 178.8981 -DE/DX = 0.0 ! ! D24 D(4,5,6,1) -1.5801 -DE/DX = 0.0 ! ! D25 D(4,5,6,15) 122.8457 -DE/DX = 0.0 ! ! D26 D(4,5,6,16) -122.6635 -DE/DX = 0.0 ! ! D27 D(14,5,6,1) 177.241 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -58.3332 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 56.1576 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000744 -0.038289 0.016689 2 6 0 0.001247 0.053921 1.528684 3 6 0 1.049586 0.036887 2.323782 4 6 0 1.662229 -2.549319 0.026387 5 6 0 2.083293 -1.463663 -0.586417 6 6 0 1.376170 -0.126387 -0.665771 7 1 0 -0.609550 -0.884934 -0.288294 8 1 0 -0.507014 0.847070 -0.361206 9 1 0 -0.978845 0.161968 1.962230 10 1 0 0.941606 0.130038 3.387819 11 1 0 2.049610 -0.084819 1.957471 12 1 0 2.234403 -3.457411 0.004001 13 1 0 0.747604 -2.578793 0.584647 14 1 0 3.020715 -1.495566 -1.115988 15 1 0 2.027353 0.645817 -0.265629 16 1 0 1.244490 0.108351 -1.719598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514805 0.000000 3 C 2.536044 1.315860 0.000000 4 C 3.011784 3.434037 3.513091 0.000000 5 C 2.595889 3.333412 3.433578 1.315854 0.000000 6 C 1.539288 2.595874 3.011768 2.536043 1.514803 7 H 1.086494 2.134463 3.228843 2.833757 2.770417 8 H 1.087646 2.111658 3.207579 4.048616 3.478491 9 H 2.186758 1.077133 2.064194 4.251333 4.302903 10 H 3.504408 2.084815 1.073551 4.358609 4.431465 11 H 2.823605 2.097355 1.071935 3.154823 2.893737 12 H 4.084903 4.431827 4.358359 1.073553 2.084816 13 H 2.708646 2.894726 3.155561 1.071943 2.097373 14 H 3.540598 4.302603 4.250386 2.064195 1.077137 15 H 2.158907 2.770380 2.834056 3.229161 2.134465 16 H 2.141682 3.478498 4.048705 3.207207 2.111615 6 7 8 9 10 6 C 0.000000 7 H 2.158928 0.000000 8 H 2.141672 1.736568 0.000000 9 H 3.540570 2.509431 2.467862 0.000000 10 H 4.084874 4.117046 4.082625 2.391957 0.000000 11 H 2.708625 3.571383 3.575053 3.038497 1.822013 12 H 3.504409 3.845925 5.116375 5.221065 5.098170 13 H 2.823639 2.339455 3.768984 3.519962 3.902970 14 H 2.186750 3.773165 4.301455 5.312187 5.220111 15 H 1.086486 3.049093 2.544141 3.772889 3.846109 16 H 1.087654 2.544152 2.336386 4.301389 5.116436 11 12 13 14 15 11 H 0.000000 12 H 3.901867 0.000000 13 H 3.130459 1.822001 0.000000 14 H 3.518438 2.391965 3.038515 0.000000 15 H 2.340192 4.117287 3.571952 2.509064 0.000000 16 H 3.769133 4.082325 3.574519 2.468172 1.736597 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.574297 1.022033 0.512410 2 6 0 1.631868 -0.048594 0.339395 3 6 0 1.660282 -0.996463 -0.572867 4 6 0 -1.660614 -0.995965 0.573194 5 6 0 -1.631646 -0.048686 -0.339656 6 6 0 -0.574157 1.022047 -0.512509 7 1 0 0.162556 0.957926 1.515818 8 1 0 1.076028 1.985322 0.454832 9 1 0 2.441067 0.016575 1.047326 10 1 0 2.472130 -1.697247 -0.620999 11 1 0 0.878481 -1.126138 -1.294681 12 1 0 -2.472397 -1.696838 0.621171 13 1 0 -0.879323 -1.125118 1.295666 14 1 0 -2.440315 0.015909 -1.048250 15 1 0 -0.162392 0.958121 -1.515911 16 1 0 -1.076023 1.985264 -0.454768 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2942901 2.5966364 2.1655989 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17060 -11.17048 -11.16870 -11.16845 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09939 -1.04287 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76332 -0.72001 -0.65809 -0.64873 -0.59781 Alpha occ. eigenvalues -- -0.58974 -0.54560 -0.53763 -0.49748 -0.47443 Alpha occ. eigenvalues -- -0.45868 -0.36992 -0.34766 Alpha virt. eigenvalues -- 0.19443 0.19972 0.26774 0.29718 0.31371 Alpha virt. eigenvalues -- 0.32282 0.34370 0.36163 0.36917 0.38835 Alpha virt. eigenvalues -- 0.39063 0.39234 0.40769 0.51504 0.52366 Alpha virt. eigenvalues -- 0.58871 0.64707 0.85308 0.90948 0.91950 Alpha virt. eigenvalues -- 0.94943 0.99231 1.03979 1.05956 1.07818 Alpha virt. eigenvalues -- 1.09172 1.09401 1.11297 1.11752 1.15048 Alpha virt. eigenvalues -- 1.19444 1.21594 1.33701 1.33743 1.36438 Alpha virt. eigenvalues -- 1.37468 1.38141 1.40893 1.42913 1.43970 Alpha virt. eigenvalues -- 1.44890 1.48459 1.51479 1.63184 1.65934 Alpha virt. eigenvalues -- 1.70900 1.78145 1.99481 2.04426 2.26751 Alpha virt. eigenvalues -- 2.65528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.429622 0.268270 -0.069812 -0.003161 -0.072122 0.257382 2 C 0.268270 5.255865 0.548282 -0.001531 0.003951 -0.072127 3 C -0.069812 0.548282 5.202887 -0.002604 -0.001537 -0.003161 4 C -0.003161 -0.001531 -0.002604 5.202869 0.548279 -0.069813 5 C -0.072122 0.003951 -0.001537 0.548279 5.255896 0.268258 6 C 0.257382 -0.072127 -0.003161 -0.069813 0.268258 5.429640 7 H 0.382896 -0.048619 0.000871 0.002152 -0.002280 -0.042175 8 H 0.390274 -0.050664 0.001059 -0.000034 0.003272 -0.041955 9 H -0.042425 0.403813 -0.044973 0.000024 -0.000068 0.002273 10 H 0.002537 -0.052358 0.396999 0.000034 0.000007 0.000014 11 H -0.002898 -0.049621 0.396631 0.001274 0.001309 -0.001319 12 H 0.000014 0.000007 0.000034 0.397001 -0.052356 0.002537 13 H -0.001316 0.001306 0.001271 0.396636 -0.049622 -0.002899 14 H 0.002273 -0.000068 0.000024 -0.044972 0.403811 -0.042425 15 H -0.042181 -0.002276 0.002155 0.000876 -0.048615 0.382905 16 H -0.041956 0.003272 -0.000034 0.001055 -0.050673 0.390268 7 8 9 10 11 12 1 C 0.382896 0.390274 -0.042425 0.002537 -0.002898 0.000014 2 C -0.048619 -0.050664 0.403813 -0.052358 -0.049621 0.000007 3 C 0.000871 0.001059 -0.044973 0.396999 0.396631 0.000034 4 C 0.002152 -0.000034 0.000024 0.000034 0.001274 0.397001 5 C -0.002280 0.003272 -0.000068 0.000007 0.001309 -0.052356 6 C -0.042175 -0.041955 0.002273 0.000014 -0.001319 0.002537 7 H 0.509676 -0.028485 -0.000357 -0.000053 0.000042 -0.000044 8 H -0.028485 0.506702 -0.000826 -0.000058 0.000025 0.000000 9 H -0.000357 -0.000826 0.465890 -0.002727 0.002265 0.000000 10 H -0.000053 -0.000058 -0.002727 0.468725 -0.021466 0.000000 11 H 0.000042 0.000025 0.002265 -0.021466 0.455028 0.000010 12 H -0.000044 0.000000 0.000000 0.000000 0.000010 0.468720 13 H 0.000036 0.000093 0.000027 0.000010 0.000021 -0.021469 14 H 0.000023 -0.000028 0.000000 0.000000 0.000027 -0.002727 15 H 0.003379 -0.001062 0.000023 -0.000044 0.000035 -0.000053 16 H -0.001061 -0.003294 -0.000028 0.000000 0.000093 -0.000058 13 14 15 16 1 C -0.001316 0.002273 -0.042181 -0.041956 2 C 0.001306 -0.000068 -0.002276 0.003272 3 C 0.001271 0.000024 0.002155 -0.000034 4 C 0.396636 -0.044972 0.000876 0.001055 5 C -0.049622 0.403811 -0.048615 -0.050673 6 C -0.002899 -0.042425 0.382905 0.390268 7 H 0.000036 0.000023 0.003379 -0.001061 8 H 0.000093 -0.000028 -0.001062 -0.003294 9 H 0.000027 0.000000 0.000023 -0.000028 10 H 0.000010 0.000000 -0.000044 0.000000 11 H 0.000021 0.000027 0.000035 0.000093 12 H -0.021469 -0.002727 -0.000053 -0.000058 13 H 0.455050 0.002265 0.000042 0.000025 14 H 0.002265 0.465885 -0.000360 -0.000822 15 H 0.000042 -0.000360 0.509655 -0.028477 16 H 0.000025 -0.000822 -0.028477 0.506694 Mulliken atomic charges: 1 1 C -0.457397 2 C -0.207503 3 C -0.428092 4 C -0.428084 5 C -0.207510 6 C -0.457405 7 H 0.223999 8 H 0.224981 9 H 0.217090 10 H 0.208378 11 H 0.218546 12 H 0.208383 13 H 0.218524 14 H 0.217095 15 H 0.224000 16 H 0.224996 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008417 2 C 0.009586 3 C -0.001168 4 C -0.001178 5 C 0.009585 6 C -0.008409 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 654.9798 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.4561 Z= -0.0001 Tot= 0.4561 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6916 YY= -38.4502 ZZ= -38.5001 XY= 0.0015 XZ= 2.1550 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1443 YY= 0.0971 ZZ= 0.0472 XY= 0.0015 XZ= 2.1550 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0081 YYY= 2.3638 ZZZ= 0.0011 XYY= 0.0003 XXY= -4.9954 XXZ= -0.0002 XZZ= -0.0051 YZZ= -0.5486 YYZ= -0.0016 XYZ= 3.3152 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6370 YYYY= -243.2565 ZZZZ= -130.5373 XXXY= 0.0118 XXXZ= 19.6663 YYYX= -0.0013 YYYZ= 0.0047 ZZZX= 5.0526 ZZZY= -0.0022 XXYY= -117.4642 XXZZ= -111.0427 YYZZ= -63.4211 XXYZ= 0.0021 YYXZ= -4.3263 ZZXY= 0.0047 N-N= 2.237666531080D+02 E-N=-9.857910978845D+02 KE= 2.312700645137D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,1,B3,2,A2,3,D1,0 C,4,B4,1,A3,2,D2,0 C,5,B5,4,A4,1,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,2,B8,1,A7,6,D6,0 H,3,B9,2,A8,1,D7,0 H,3,B10,2,A9,1,D8,0 H,4,B11,1,A10,2,D9,0 H,4,B12,1,A11,2,D10,0 H,5,B13,4,A12,1,D11,0 H,6,B14,5,A13,4,D12,0 H,6,B15,5,A14,4,D13,0 Variables: B1=1.51480463 B2=1.31585962 B3=3.01178384 B4=1.31585421 B5=1.51480329 B6=1.08649358 B7=1.08764622 B8=1.07713336 B9=1.07355113 B10=1.0719347 B11=1.07355272 B12=1.07194267 B13=1.07713657 B14=1.08648588 B15=1.08765393 A1=127.11236945 A2=92.68311509 A3=59.15663823 A4=127.11280045 A5=109.16895402 A6=107.32909228 A7=113.99542369 A8=121.17352085 A9=122.56334802 A10=178.10407269 A11=63.47939634 A12=118.88248678 A13=109.16969925 A14=107.32549668 D1=52.86566289 D2=-120.72667742 D3=0.84231491 D4=122.7808561 D5=-122.72986373 D6=177.18028064 D7=178.66904675 D8=-2.32368431 D9=138.67372433 D10=56.28361071 D11=-177.92761056 D12=122.84574186 D13=-122.66345719 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||# opt hf/3-21g geom=connectivity||GAUCHE 1 opt||0,1|C,-0.0007437741,-0.0382889462,0. 0166894891|C,0.0012465414,0.0539210473,1.5286836736|C,1.0495857689,0.0 368866156,2.3237819327|C,1.6622285398,-2.5493187998,0.0263873717|C,2.0 832934994,-1.4636634238,-0.5864168435|C,1.3761704466,-0.1263867724,-0. 6657714299|H,-0.6095500765,-0.8849340706,-0.2882944774|H,-0.5070136648 ,0.8470696505,-0.3612063472|H,-0.9788452902,0.1619678532,1.9622297206| H,0.9416064776,0.1300375994,3.3878192398|H,2.0496097684,-0.0848188145, 1.9574708785|H,2.234402507,-3.4574108939,0.0040011176|H,0.7476036581,- 2.578793327,0.5846468632|H,3.0207153792,-1.4955664562,-1.1159879902|H, 2.0273530324,0.6458170367,-0.2656288376|H,1.2444900687,0.1083508959,-1 .7195975863||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6877161|RMSD=9 .758e-009|RMSF=1.990e-005|Thermal=0.|Dipole=-0.059367,0.1043248,-0.133 366|PG=C01 [X(C6H10)]||@ IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 13:44:10 2011.