Entering Link 1 = C:\G03W\l1.exe PID= 2204. 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. 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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 16-Mar-2011 ****************************************** %mem=250MB %chk=D:\CHEMISTRY 2010 2011\Computational Lab Mod 3\Cope Arrangement\Anti4_OPT1. chk -------------------------------- # 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; ---------- Anti4_OPT1 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.42623 -2.04918 0. H -3.89307 -2.97689 0. H -5.49623 -2.04918 0. C -3.75096 -0.8742 0. H -4.28412 0.0535 0. C -2.21096 -0.8742 0. H -1.85429 -0.3698 -0.87365 H -1.85429 -0.3698 0.87365 C -1.69762 -2.32613 0. H -2.05429 -2.83053 -0.87365 H -2.05429 -2.83053 0.87365 C -0.15762 -2.32613 0. H 0.37554 -3.25383 0. C 0.52462 -1.15518 0. H -0.00302 -0.22433 0. H 1.5946 -1.16154 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 120.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -120.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -60.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 60.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 180.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 180.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 0.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -60.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 120.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 60.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -120.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 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 -4.426230 -2.049180 0.000000 2 1 0 -3.893066 -2.976885 0.000000 3 1 0 -5.496230 -2.049180 0.000000 4 6 0 -3.750955 -0.874203 0.000000 5 1 0 -4.284119 0.053502 0.000000 6 6 0 -2.210955 -0.874203 0.000000 7 1 0 -1.854289 -0.369800 -0.873651 8 1 0 -1.854288 -0.369800 0.873651 9 6 0 -1.697622 -2.326129 0.000000 10 1 0 -2.054290 -2.830532 -0.873651 11 1 0 -2.054289 -2.830532 0.873651 12 6 0 -0.157622 -2.326129 0.000000 13 1 0 0.375541 -3.253834 0.000000 14 6 0 0.524621 -1.155185 0.000000 15 1 0 -0.003021 -0.224328 0.000000 16 1 0 1.594602 -1.161542 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.193503 3.422977 4.104548 2.148263 2.616587 8 H 3.193504 3.422977 4.104549 2.148263 2.616587 9 C 2.742626 2.289859 3.808690 2.514809 3.514628 10 H 2.645728 2.041025 3.636032 2.732977 3.748740 11 H 2.645728 2.041026 3.636032 2.732977 3.748741 12 C 4.277582 3.791704 5.345786 3.875581 4.763467 13 H 4.950575 4.277582 5.994071 4.763467 5.714097 14 C 5.030919 4.778551 6.086860 4.284799 4.958317 15 H 4.784857 4.765398 5.788387 3.803859 4.290103 16 H 6.085911 5.780136 7.146174 5.353274 6.002974 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024611 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732977 1.540000 2.148263 13 H 3.514628 3.748741 3.748741 2.271265 2.616587 14 C 2.749969 2.653169 2.653169 2.511867 3.197004 15 H 2.301588 2.052223 2.052223 2.699859 3.429761 16 H 3.816390 3.644855 3.644855 3.492135 4.106483 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.616587 1.070000 0.000000 14 C 3.197004 1.355200 2.103938 0.000000 15 H 3.429761 2.107479 3.053066 1.070000 0.000000 16 H 4.106483 2.103938 2.421528 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C6H6),X(H4)] Deg. of freedom 27 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.448243 -2.473272 0.000000 2 1 0 1.375948 -1.940109 0.000000 3 1 0 0.448243 -3.543272 0.000000 4 6 0 -0.726734 -1.797998 0.000000 5 1 0 -1.654439 -2.331162 0.000000 6 6 0 -0.726734 -0.257998 0.000000 7 1 0 -1.231137 0.098668 -0.873651 8 1 0 -1.231137 0.098668 0.873651 9 6 0 0.725192 0.255335 0.000000 10 1 0 1.229595 -0.101332 -0.873651 11 1 0 1.229595 -0.101332 0.873651 12 6 0 0.725192 1.795335 0.000000 13 1 0 1.652897 2.328499 0.000000 14 6 0 -0.445752 2.477578 0.000000 15 1 0 -1.376609 1.949936 0.000000 16 1 0 -0.439395 3.547559 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3732490 1.8483664 1.5993775 Standard basis: 3-21G (6D, 7F) There are 58 symmetry adapted basis functions of A' symmetry. There are 16 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 219.7917203517 Hartrees. NAtoms= 16 NActive= 16 NUniq= 14 SFac= 9.80D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 58 16 NBsUse= 74 1.00D-06 NBFU= 58 16 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= 4895620. SCF Done: E(RHF) = -231.672450492 A.U. after 11 cycles Convg = 0.7866D-08 -V/T = 2.0022 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 -- -11.17822 -11.17814 -11.16631 -11.16606 -11.15822 Alpha occ. eigenvalues -- -11.15817 -1.10286 -1.03835 -0.95589 -0.88776 Alpha occ. eigenvalues -- -0.77138 -0.72355 -0.66904 -0.63700 -0.62010 Alpha occ. eigenvalues -- -0.57234 -0.56735 -0.51916 -0.49223 -0.48476 Alpha occ. eigenvalues -- -0.46252 -0.36400 -0.34635 Alpha virt. eigenvalues -- 0.17964 0.19193 0.29024 0.29234 0.31546 Alpha virt. eigenvalues -- 0.32127 0.34270 0.35008 0.36967 0.38429 Alpha virt. eigenvalues -- 0.38807 0.39748 0.40573 0.51672 0.52617 Alpha virt. eigenvalues -- 0.57518 0.60633 0.90240 0.92931 0.93888 Alpha virt. eigenvalues -- 0.96596 0.98861 1.00346 1.06893 1.07470 Alpha virt. eigenvalues -- 1.08364 1.09219 1.10550 1.11871 1.12840 Alpha virt. eigenvalues -- 1.20473 1.24370 1.28028 1.32292 1.34533 Alpha virt. eigenvalues -- 1.37729 1.39377 1.40792 1.43615 1.46458 Alpha virt. eigenvalues -- 1.47142 1.52994 1.59918 1.63391 1.71877 Alpha virt. eigenvalues -- 1.75787 1.78456 2.01884 2.02039 2.20043 Alpha virt. eigenvalues -- 2.74562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.244861 0.403060 0.394091 0.538864 -0.039628 -0.080754 2 H 0.403060 0.459519 -0.019221 -0.052344 0.001792 -0.003146 3 H 0.394091 -0.019221 0.460981 -0.049359 -0.001517 0.002733 4 C 0.538864 -0.052344 -0.049359 5.246513 0.401936 0.283375 5 H -0.039628 0.001792 -0.001517 0.401936 0.445934 -0.032487 6 C -0.080754 -0.003146 0.002733 0.283375 -0.032487 5.455423 7 H 0.001153 0.000090 -0.000051 -0.043809 -0.000464 0.383977 8 H 0.001153 0.000090 -0.000051 -0.043809 -0.000464 0.383977 9 C -0.021783 -0.002973 0.000242 -0.075091 0.002081 0.259072 10 H -0.001710 -0.001102 0.000008 0.000522 -0.000013 -0.043939 11 H -0.001710 -0.001102 0.000008 0.000522 -0.000013 -0.043939 12 C 0.000438 0.000346 -0.000002 0.003799 -0.000034 -0.075248 13 H 0.000004 0.000005 0.000000 -0.000034 0.000000 0.002089 14 C -0.000045 -0.000012 0.000000 0.000417 0.000004 -0.021139 15 H -0.000011 0.000000 0.000000 0.000325 0.000005 -0.002761 16 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000234 7 8 9 10 11 12 1 C 0.001153 0.001153 -0.021783 -0.001710 -0.001710 0.000438 2 H 0.000090 0.000090 -0.002973 -0.001102 -0.001102 0.000346 3 H -0.000051 -0.000051 0.000242 0.000008 0.000008 -0.000002 4 C -0.043809 -0.043809 -0.075091 0.000522 0.000522 0.003799 5 H -0.000464 -0.000464 0.002081 -0.000013 -0.000013 -0.000034 6 C 0.383977 0.383977 0.259072 -0.043939 -0.043939 -0.075248 7 H 0.499373 -0.028373 -0.043942 -0.003110 0.003402 0.000491 8 H -0.028373 0.499373 -0.043942 0.003402 -0.003110 0.000491 9 C -0.043942 -0.043942 5.456122 0.384039 0.384039 0.283445 10 H -0.003110 0.003402 0.384039 0.499296 -0.028437 -0.043750 11 H 0.003402 -0.003110 0.384039 -0.028437 0.499296 -0.043750 12 C 0.000491 0.000491 0.283445 -0.043750 -0.043750 5.245551 13 H -0.000013 -0.000013 -0.032524 -0.000468 -0.000468 0.401989 14 C -0.001573 -0.001573 -0.079701 0.001139 0.001139 0.538927 15 H -0.001018 -0.001018 -0.003040 0.000086 0.000086 -0.052318 16 H 0.000007 0.000007 0.002697 -0.000051 -0.000051 -0.049390 13 14 15 16 1 C 0.000004 -0.000045 -0.000011 0.000000 2 H 0.000005 -0.000012 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000034 0.000417 0.000325 -0.000002 5 H 0.000000 0.000004 0.000005 0.000000 6 C 0.002089 -0.021139 -0.002761 0.000234 7 H -0.000013 -0.001573 -0.001018 0.000007 8 H -0.000013 -0.001573 -0.001018 0.000007 9 C -0.032524 -0.079701 -0.003040 0.002697 10 H -0.000468 0.001139 0.000086 -0.000051 11 H -0.000468 0.001139 0.000086 -0.000051 12 C 0.401989 0.538927 -0.052318 -0.049390 13 H 0.446926 -0.040297 0.001822 -0.001542 14 C -0.040297 5.244115 0.402689 0.394220 15 H 0.001822 0.402689 0.459743 -0.019207 16 H -0.001542 0.394220 -0.019207 0.460808 Mulliken atomic charges: 1 1 C -0.437984 2 H 0.214996 3 H 0.212140 4 C -0.211823 5 H 0.222869 6 C -0.467468 7 H 0.233860 8 H 0.233860 9 C -0.468742 10 H 0.234088 11 H 0.234088 12 C -0.210983 13 H 0.222523 14 C -0.438310 15 H 0.214617 16 H 0.212270 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.010848 2 H 0.000000 3 H 0.000000 4 C 0.011046 5 H 0.000000 6 C 0.000252 7 H 0.000000 8 H 0.000000 9 C -0.000566 10 H 0.000000 11 H 0.000000 12 C 0.011540 13 H 0.000000 14 C -0.011423 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 767.1347 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.0017 Z= 0.0000 Tot= 0.0018 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8777 YY= -38.6223 ZZ= -42.4657 XY= 0.5720 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1109 YY= 0.3662 ZZ= -3.4771 XY= 0.5720 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0271 YYY= 0.0761 ZZZ= 0.0000 XYY= -0.0139 XXY= -0.0330 XXZ= 0.0000 XZZ= -0.0009 YZZ= -0.0060 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.1604 YYYY= -765.3872 ZZZZ= -56.5652 XXXY= -1.8333 XXXZ= 0.0000 YYYX= -3.5157 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -156.8637 XXZZ= -39.6793 YYZZ= -169.8027 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.5703 N-N= 2.197917203517D+02 E-N=-9.776600233386D+02 KE= 2.311712306476D+02 Symmetry A' KE= 2.233596023429D+02 Symmetry A" KE= 7.811628304721D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014520938 0.048809518 0.000000000 2 1 -0.011341178 -0.001011006 0.000000000 3 1 -0.002110966 -0.004479161 0.000000000 4 6 -0.006843873 -0.050772485 0.000000000 5 1 0.001276225 0.003710927 0.000000000 6 6 -0.035994807 -0.015874689 0.000000000 7 1 0.001859700 0.006088286 -0.006918122 8 1 0.001859700 0.006088286 0.006918122 9 6 0.036566027 0.016349300 0.000000000 10 1 -0.001679916 -0.006075084 -0.006919782 11 1 -0.001679916 -0.006075084 0.006919782 12 6 0.007927146 0.050021414 0.000000000 13 1 -0.001585810 -0.004051560 0.000000000 14 6 -0.015874316 -0.048297398 0.000000000 15 1 0.011016051 0.001144423 0.000000000 16 1 0.002084995 0.004424313 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.050772485 RMS 0.017203806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045158759 RMS 0.014416481 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 --- 0.00237 0.00237 0.00237 0.01215 0.01219 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 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=-4.79560070D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.705 Iteration 1 RMS(Cart)= 0.16549093 RMS(Int)= 0.00497260 Iteration 2 RMS(Cart)= 0.00657930 RMS(Int)= 0.00035667 Iteration 3 RMS(Cart)= 0.00002403 RMS(Int)= 0.00035660 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00477 0.00000 -0.00801 -0.00801 2.01400 R2 2.02201 0.00211 0.00000 0.00354 0.00354 2.02555 R3 2.56096 -0.03809 0.00000 -0.04573 -0.04573 2.51523 R4 2.02201 0.00258 0.00000 0.00433 0.00433 2.02634 R5 2.91018 0.00450 0.00000 0.00952 0.00952 2.91970 R6 2.02201 0.00914 0.00000 0.01533 0.01533 2.03734 R7 2.02201 0.00914 0.00000 0.01533 0.01533 2.03734 R8 2.91018 0.00524 0.00000 0.01110 0.01110 2.92127 R9 2.02201 0.00907 0.00000 0.01522 0.01522 2.03723 R10 2.02201 0.00907 0.00000 0.01522 0.01522 2.03723 R11 2.91018 0.00357 0.00000 0.00755 0.00755 2.91773 R12 2.02201 0.00272 0.00000 0.00457 0.00457 2.02657 R13 2.56096 -0.03832 0.00000 -0.04600 -0.04600 2.51496 R14 2.02201 -0.00444 0.00000 -0.00744 -0.00744 2.01456 R15 2.02201 0.00206 0.00000 0.00345 0.00345 2.02546 A1 2.09241 -0.00999 0.00000 -0.03386 -0.03386 2.05856 A2 2.09836 0.01091 0.00000 0.03701 0.03701 2.13536 A3 2.09241 -0.00093 0.00000 -0.00315 -0.00315 2.08926 A4 2.09836 -0.01959 0.00000 -0.04928 -0.04928 2.04908 A5 2.09241 0.04516 0.00000 0.11882 0.11882 2.21124 A6 2.09241 -0.02557 0.00000 -0.06954 -0.06954 2.02287 A7 1.91063 -0.01308 0.00000 -0.03358 -0.03434 1.87630 A8 1.91063 -0.01308 0.00000 -0.03358 -0.03434 1.87630 A9 1.91063 0.04037 0.00000 0.11271 0.11261 2.02325 A10 1.91063 0.00457 0.00000 -0.00938 -0.01061 1.90002 A11 1.91063 -0.00939 0.00000 -0.01809 -0.01802 1.89262 A12 1.91063 -0.00939 0.00000 -0.01809 -0.01802 1.89262 A13 1.91063 -0.00893 0.00000 -0.01681 -0.01670 1.89393 A14 1.91063 -0.00893 0.00000 -0.01681 -0.01670 1.89393 A15 1.91063 0.03894 0.00000 0.10866 0.10858 2.01921 A16 1.91063 0.00442 0.00000 -0.00886 -0.01002 1.90062 A17 1.91063 -0.01275 0.00000 -0.03309 -0.03384 1.87680 A18 1.91063 -0.01275 0.00000 -0.03309 -0.03384 1.87680 A19 2.09241 -0.02474 0.00000 -0.06770 -0.06770 2.02471 A20 2.09836 0.04262 0.00000 0.11214 0.11214 2.21050 A21 2.09241 -0.01788 0.00000 -0.04444 -0.04444 2.04798 A22 2.09836 0.01069 0.00000 0.03624 0.03624 2.13460 A23 2.09241 -0.00086 0.00000 -0.00291 -0.00291 2.08950 A24 2.09241 -0.00983 0.00000 -0.03333 -0.03333 2.05909 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.09440 0.00521 0.00000 0.02630 0.02566 2.12005 D6 -2.09440 -0.00521 0.00000 -0.02630 -0.02566 -2.12005 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.04720 0.00521 0.00000 0.02630 0.02566 -1.02154 D9 1.04720 -0.00521 0.00000 -0.02630 -0.02566 1.02154 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.04720 -0.00276 0.00000 -0.01572 -0.01583 1.03136 D12 -1.04720 0.00276 0.00000 0.01572 0.01583 -1.03136 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 -0.00571 0.00000 -0.03254 -0.03275 -1.07995 D15 -3.14159 -0.00019 0.00000 -0.00110 -0.00109 3.14051 D16 1.04720 -0.00295 0.00000 -0.01682 -0.01692 1.03028 D17 3.14159 0.00019 0.00000 0.00110 0.00109 -3.14051 D18 1.04720 0.00571 0.00000 0.03254 0.03275 1.07995 D19 -1.04720 0.00295 0.00000 0.01682 0.01692 -1.03028 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -1.04720 0.00510 0.00000 0.02569 0.02505 -1.02215 D23 2.09439 0.00510 0.00000 0.02569 0.02505 2.11944 D24 1.04720 -0.00510 0.00000 -0.02569 -0.02505 1.02215 D25 -2.09439 -0.00510 0.00000 -0.02569 -0.02505 -2.11944 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.045159 0.000450 NO RMS Force 0.014416 0.000300 NO Maximum Displacement 0.608483 0.001800 NO RMS Displacement 0.164868 0.001200 NO Predicted change in Energy=-2.403090D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.620081 -2.040368 0.000000 2 1 0 -4.215061 -3.026171 0.000000 3 1 0 -5.686818 -1.935561 0.000000 4 6 0 -3.850622 -0.954322 0.000000 5 1 0 -4.342082 -0.001287 0.000000 6 6 0 -2.306030 -0.917192 0.000000 7 1 0 -1.994760 -0.372785 -0.876960 8 1 0 -1.994760 -0.372785 0.876960 9 6 0 -1.597004 -2.290874 0.000000 10 1 0 -1.906590 -2.835901 -0.877100 11 1 0 -1.906590 -2.835901 0.877100 12 6 0 -0.053617 -2.247540 0.000000 13 1 0 0.443490 -3.197784 0.000000 14 6 0 0.710567 -1.157951 0.000000 15 1 0 0.299978 -0.174130 0.000000 16 1 0 1.777770 -1.257408 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065761 0.000000 3 H 1.071874 1.831802 0.000000 4 C 1.331000 2.103657 2.081933 0.000000 5 H 2.057945 3.027550 2.355787 1.072292 0.000000 6 C 2.572227 2.844677 3.530836 1.545038 2.232575 7 H 3.231439 3.569209 4.103976 2.133417 2.533178 8 H 3.231439 3.569209 4.103976 2.133417 2.533178 9 C 3.033437 2.719353 4.105219 2.620146 3.574586 10 H 2.960609 2.476802 3.983722 2.844100 3.838745 11 H 2.960609 2.476802 3.983722 2.844100 3.838745 12 C 4.571161 4.233661 5.641834 4.011192 4.841135 13 H 5.194166 4.661711 6.258905 4.844845 5.754937 14 C 5.403190 5.268023 6.444472 4.565733 5.183352 15 H 5.262112 5.340386 6.240543 4.223291 4.645277 16 H 6.445582 6.248404 7.495330 5.636547 6.247434 6 7 8 9 10 6 C 0.000000 7 H 1.078113 0.000000 8 H 1.078113 1.753920 0.000000 9 C 1.545872 2.146238 2.146238 0.000000 10 H 2.147162 2.464695 3.025136 1.078055 0.000000 11 H 2.147162 3.025136 2.464695 1.078055 1.754201 12 C 2.615950 2.837570 2.837570 1.543996 2.132835 13 H 3.572249 3.833373 3.833373 2.232958 2.534392 14 C 3.026190 2.950312 2.950312 2.570681 3.230223 15 H 2.709875 2.464619 2.464619 2.842385 3.566971 16 H 4.097948 3.972859 3.972859 3.529470 4.103104 11 12 13 14 15 11 H 0.000000 12 C 2.132835 0.000000 13 H 2.534392 1.072417 0.000000 14 C 3.230223 1.330858 2.057243 0.000000 15 H 3.566971 2.103345 3.027058 1.066061 0.000000 16 H 4.103104 2.081908 2.354859 1.071828 1.832310 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C6H6),X(H4)] Deg. of freedom 27 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.571434 0.833793 0.000000 2 1 0 2.663911 -0.227949 0.000000 3 1 0 3.471151 1.416393 0.000000 4 6 0 1.389425 1.445687 0.000000 5 1 0 1.388787 2.517979 0.000000 6 6 0 0.000000 0.769934 0.000000 7 1 0 -0.526371 1.110818 0.876960 8 1 0 -0.526371 1.110818 -0.876960 9 6 0 0.000343 -0.775938 0.000000 10 1 0 0.525503 -1.118146 0.877100 11 1 0 0.525503 -1.118146 -0.877100 12 6 0 -1.390858 -1.445627 0.000000 13 1 0 -1.396519 -2.518029 0.000000 14 6 0 -2.569807 -0.828164 0.000000 15 1 0 -2.656426 0.234373 0.000000 16 1 0 -3.472393 -1.406224 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3337386 1.6138695 1.4376291 Standard basis: 3-21G (6D, 7F) There are 58 symmetry adapted basis functions of A' symmetry. There are 16 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 214.8541047734 Hartrees. NAtoms= 16 NActive= 16 NUniq= 14 SFac= 9.80D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 58 16 NBsUse= 74 1.00D-06 NBFU= 58 16 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= 4895620. SCF Done: E(RHF) = -231.686205090 A.U. after 12 cycles Convg = 0.6754D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012746640 0.021567658 0.000000000 2 1 -0.000103300 -0.005292792 0.000000000 3 1 -0.001265812 -0.003159323 0.000000000 4 6 0.003011667 -0.023604636 0.000000000 5 1 0.003327530 0.004731894 0.000000000 6 6 -0.010806975 -0.006148320 0.000000000 7 1 0.002511602 0.005593517 -0.002388397 8 1 0.002511602 0.005593517 0.002388397 9 6 0.010329350 0.006365096 0.000000000 10 1 -0.002606670 -0.005589746 -0.002410494 11 1 -0.002606670 -0.005589746 0.002410494 12 6 -0.002493363 0.023204734 0.000000000 13 1 -0.003468190 -0.004752295 0.000000000 14 6 -0.012674982 -0.021200111 0.000000000 15 1 0.000322702 0.005097677 0.000000000 16 1 0.001264869 0.003182875 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.023604636 RMS 0.007866430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017573252 RMS 0.005315718 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= 5.72D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00237 0.00237 0.00237 0.01228 0.01230 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03687 Eigenvalues --- 0.03711 0.05261 0.05342 0.09651 0.09685 Eigenvalues --- 0.13047 0.13071 0.15453 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16117 0.21480 0.22000 Eigenvalues --- 0.22101 0.26115 0.28512 0.28519 0.36459 Eigenvalues --- 0.36871 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.48980 Eigenvalues --- 0.50897 0.539331000.000001000.000001000.00000 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=-5.59897191D-03. Quartic linear search produced a step of -0.05688. Iteration 1 RMS(Cart)= 0.03635553 RMS(Int)= 0.00022096 Iteration 2 RMS(Cart)= 0.00019161 RMS(Int)= 0.00005178 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01400 0.00486 0.00046 0.01019 0.01065 2.02465 R2 2.02555 0.00095 -0.00020 0.00321 0.00300 2.02855 R3 2.51523 -0.01728 0.00260 -0.04087 -0.03827 2.47696 R4 2.02634 0.00268 -0.00025 0.00770 0.00745 2.03379 R5 2.91970 -0.01757 -0.00054 -0.05464 -0.05518 2.86452 R6 2.03734 0.00549 -0.00087 0.01730 0.01643 2.05377 R7 2.03734 0.00549 -0.00087 0.01730 0.01643 2.05377 R8 2.92127 -0.00611 -0.00063 -0.01719 -0.01783 2.90345 R9 2.03723 0.00554 -0.00087 0.01738 0.01652 2.05375 R10 2.03723 0.00554 -0.00087 0.01738 0.01652 2.05375 R11 2.91773 -0.01689 -0.00043 -0.05287 -0.05330 2.86443 R12 2.02657 0.00260 -0.00026 0.00756 0.00730 2.03388 R13 2.51496 -0.01694 0.00262 -0.04036 -0.03774 2.47722 R14 2.01456 0.00458 0.00042 0.00964 0.01006 2.02463 R15 2.02546 0.00096 -0.00020 0.00322 0.00302 2.02848 A1 2.05856 -0.00362 0.00193 -0.02791 -0.02599 2.03257 A2 2.13536 0.00062 -0.00210 0.01156 0.00946 2.14482 A3 2.08926 0.00300 0.00018 0.01635 0.01653 2.10579 A4 2.04908 0.00568 0.00280 0.02029 0.02309 2.07217 A5 2.21124 -0.00097 -0.00676 0.02282 0.01606 2.22730 A6 2.02287 -0.00471 0.00396 -0.04311 -0.03915 1.98372 A7 1.87630 0.00334 0.00195 0.00499 0.00711 1.88340 A8 1.87630 0.00334 0.00195 0.00499 0.00711 1.88340 A9 2.02325 -0.01124 -0.00641 -0.01938 -0.02566 1.99759 A10 1.90002 -0.00359 0.00060 -0.02484 -0.02426 1.87576 A11 1.89262 0.00411 0.00102 0.01624 0.01727 1.90989 A12 1.89262 0.00411 0.00102 0.01624 0.01727 1.90989 A13 1.89393 0.00380 0.00095 0.01503 0.01599 1.90991 A14 1.89393 0.00380 0.00095 0.01503 0.01599 1.90991 A15 2.01921 -0.01031 -0.00618 -0.01605 -0.02212 1.99709 A16 1.90062 -0.00349 0.00057 -0.02563 -0.02507 1.87555 A17 1.87680 0.00312 0.00192 0.00488 0.00694 1.88374 A18 1.87680 0.00312 0.00192 0.00488 0.00694 1.88374 A19 2.02471 -0.00504 0.00385 -0.04429 -0.04044 1.98427 A20 2.21050 -0.00062 -0.00638 0.02280 0.01642 2.22691 A21 2.04798 0.00566 0.00253 0.02149 0.02402 2.07200 A22 2.13460 0.00082 -0.00206 0.01251 0.01044 2.14504 A23 2.08950 0.00292 0.00017 0.01595 0.01612 2.10562 A24 2.05909 -0.00374 0.00190 -0.02846 -0.02656 2.03253 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.12005 0.00038 -0.00146 0.01194 0.01052 2.13057 D6 -2.12005 -0.00038 0.00146 -0.01194 -0.01052 -2.13057 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.02154 0.00038 -0.00146 0.01194 0.01052 -1.01102 D9 1.02154 -0.00038 0.00146 -0.01194 -0.01052 1.01102 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.03136 0.00004 0.00090 -0.00690 -0.00594 1.02542 D12 -1.03136 -0.00004 -0.00090 0.00690 0.00594 -1.02542 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.07995 0.00019 0.00186 -0.01267 -0.01069 -1.09064 D15 3.14051 0.00011 0.00006 0.00112 0.00120 -3.14148 D16 1.03028 0.00015 0.00096 -0.00577 -0.00474 1.02553 D17 -3.14051 -0.00011 -0.00006 -0.00112 -0.00120 3.14148 D18 1.07995 -0.00019 -0.00186 0.01267 0.01069 1.09064 D19 -1.03028 -0.00015 -0.00096 0.00577 0.00474 -1.02553 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -1.02215 0.00042 -0.00142 0.01246 0.01108 -1.01107 D23 2.11944 0.00042 -0.00142 0.01246 0.01108 2.13052 D24 1.02215 -0.00042 0.00142 -0.01246 -0.01108 1.01107 D25 -2.11944 -0.00042 0.00142 -0.01246 -0.01108 -2.13052 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.017573 0.000450 NO RMS Force 0.005316 0.000300 NO Maximum Displacement 0.127213 0.001800 NO RMS Displacement 0.036396 0.001200 NO Predicted change in Energy=-2.999842D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.571668 -2.039648 0.000000 2 1 0 -4.176252 -3.035407 0.000000 3 1 0 -5.641367 -1.949826 0.000000 4 6 0 -3.811390 -0.971923 0.000000 5 1 0 -4.280149 -0.003137 0.000000 6 6 0 -2.296630 -0.914741 0.000000 7 1 0 -1.983344 -0.353400 -0.876297 8 1 0 -1.983344 -0.353400 0.876297 9 6 0 -1.608309 -2.288371 0.000000 10 1 0 -1.921663 -2.849771 -0.876222 11 1 0 -1.921663 -2.849771 0.876222 12 6 0 -0.093628 -2.230436 0.000000 13 1 0 0.376172 -3.198769 0.000000 14 6 0 0.665789 -1.161928 0.000000 15 1 0 0.269719 -0.166440 0.000000 16 1 0 1.735514 -1.250991 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071396 0.000000 3 H 1.073464 1.823472 0.000000 4 C 1.310749 2.095493 2.074876 0.000000 5 H 2.057271 3.034050 2.375398 1.076235 0.000000 6 C 2.537955 2.833761 3.501238 1.515839 2.182973 7 H 3.211036 3.573500 4.086270 2.119485 2.483122 8 H 3.211036 3.573500 4.086270 2.119485 2.483122 9 C 2.973779 2.674396 4.047243 2.566437 3.515825 10 H 2.906302 2.425984 3.926050 2.804487 3.799151 11 H 2.906302 2.425984 3.926050 2.804487 3.799151 12 C 4.482103 4.161226 5.554832 3.924998 4.742132 13 H 5.081799 4.555354 6.145782 4.742838 5.647423 14 C 5.310494 5.191848 6.356178 4.481208 5.079871 15 H 5.191140 5.291279 6.174253 4.159838 4.552797 16 H 6.356298 6.175202 7.409908 5.553919 6.143723 6 7 8 9 10 6 C 0.000000 7 H 1.086807 0.000000 8 H 1.086807 1.752595 0.000000 9 C 1.536439 2.157002 2.157002 0.000000 10 H 2.157013 2.497132 3.050736 1.086796 0.000000 11 H 2.157013 3.050736 2.497132 1.086796 1.752443 12 C 2.565983 2.803959 2.803959 1.515789 2.119682 13 H 3.515772 3.798859 3.798859 2.183343 2.483869 14 C 2.972713 2.905085 2.905085 2.537793 3.211150 15 H 2.673219 2.424694 2.424694 2.833651 3.573539 16 H 4.046139 3.924725 3.924725 3.501044 4.086417 11 12 13 14 15 11 H 0.000000 12 C 2.119682 0.000000 13 H 2.483869 1.076281 0.000000 14 C 3.211150 1.310886 2.057328 0.000000 15 H 3.573539 2.095734 3.034197 1.071386 0.000000 16 H 4.086417 2.074867 2.375216 1.073426 1.823405 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C6H6),X(H4)] Deg. of freedom 27 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.537919 0.781382 0.000000 2 1 0 2.630538 -0.286003 0.000000 3 1 0 3.454007 1.340942 0.000000 4 6 0 1.379843 1.395322 0.000000 5 1 0 1.364878 2.471453 0.000000 6 6 0 0.000000 0.767786 0.000000 7 1 0 -0.531581 1.129274 0.876297 8 1 0 -0.531581 1.129274 -0.876297 9 6 0 0.000055 -0.768653 0.000000 10 1 0 0.531723 -1.130163 0.876222 11 1 0 0.531723 -1.130163 -0.876222 12 6 0 -1.380055 -1.395480 0.000000 13 1 0 -1.366223 -2.471671 0.000000 14 6 0 -2.537711 -0.780454 0.000000 15 1 0 -2.629625 0.286982 0.000000 16 1 0 -3.454162 -1.339346 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4150011 1.6742410 1.4866795 Standard basis: 3-21G (6D, 7F) There are 58 symmetry adapted basis functions of A' symmetry. There are 16 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 217.2752489138 Hartrees. NAtoms= 16 NActive= 16 NUniq= 14 SFac= 9.80D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 58 16 NBsUse= 74 1.00D-06 NBFU= 58 16 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= 4895620. SCF Done: E(RHF) = -231.688876202 A.U. after 10 cycles Convg = 0.5264D-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 -0.003915804 -0.004462242 0.000000000 2 1 -0.000329827 -0.001048067 0.000000000 3 1 -0.000112493 -0.001309960 0.000000000 4 6 0.005035535 0.007420136 0.000000000 5 1 -0.000578042 0.000496218 0.000000000 6 6 -0.003193181 -0.003033792 0.000000000 7 1 0.001043327 0.000232028 0.000949883 8 1 0.001043327 0.000232028 -0.000949883 9 6 0.003111660 0.003037902 0.000000000 10 1 -0.001020394 -0.000229360 0.000925663 11 1 -0.001020394 -0.000229360 -0.000925663 12 6 -0.004896110 -0.007280606 0.000000000 13 1 0.000526794 -0.000473334 0.000000000 14 6 0.003844684 0.004300766 0.000000000 15 1 0.000317105 0.001034891 0.000000000 16 1 0.000143815 0.001312752 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007420136 RMS 0.002411574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008083600 RMS 0.001509019 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= 8.90D-01 RLast= 1.50D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.00237 0.00237 0.01266 0.01266 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03769 Eigenvalues --- 0.03771 0.05132 0.05222 0.09538 0.09672 Eigenvalues --- 0.12956 0.12958 0.14859 0.16000 0.16000 Eigenvalues --- 0.16000 0.16108 0.16249 0.22000 0.22008 Eigenvalues --- 0.22656 0.26189 0.28519 0.28561 0.36377 Eigenvalues --- 0.36976 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37300 0.46603 Eigenvalues --- 0.53932 0.624181000.000001000.000001000.00000 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=-3.42163721D-04. Quartic linear search produced a step of -0.08398. Iteration 1 RMS(Cart)= 0.00628914 RMS(Int)= 0.00003147 Iteration 2 RMS(Cart)= 0.00004065 RMS(Int)= 0.00001498 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02465 0.00085 -0.00089 0.00325 0.00236 2.02700 R2 2.02855 0.00000 -0.00025 0.00037 0.00012 2.02867 R3 2.47696 0.00808 0.00321 0.00878 0.01200 2.48895 R4 2.03379 0.00070 -0.00063 0.00256 0.00194 2.03572 R5 2.86452 -0.00014 0.00463 -0.00693 -0.00229 2.86223 R6 2.05377 -0.00035 -0.00138 0.00117 -0.00021 2.05356 R7 2.05377 -0.00035 -0.00138 0.00117 -0.00021 2.05356 R8 2.90345 -0.00087 0.00150 -0.00475 -0.00325 2.90020 R9 2.05375 -0.00033 -0.00139 0.00121 -0.00018 2.05357 R10 2.05375 -0.00033 -0.00139 0.00121 -0.00018 2.05357 R11 2.86443 -0.00011 0.00448 -0.00661 -0.00213 2.86229 R12 2.03388 0.00066 -0.00061 0.00244 0.00183 2.03571 R13 2.47722 0.00791 0.00317 0.00856 0.01173 2.48895 R14 2.02463 0.00084 -0.00084 0.00317 0.00232 2.02695 R15 2.02848 0.00003 -0.00025 0.00045 0.00020 2.02868 A1 2.03257 -0.00136 0.00218 -0.01115 -0.00897 2.02360 A2 2.14482 0.00005 -0.00079 0.00189 0.00110 2.14592 A3 2.10579 0.00131 -0.00139 0.00926 0.00787 2.11367 A4 2.07217 0.00055 -0.00194 0.00423 0.00229 2.07446 A5 2.22730 -0.00172 -0.00135 -0.00398 -0.00533 2.22197 A6 1.98372 0.00117 0.00329 -0.00025 0.00304 1.98676 A7 1.88340 0.00043 -0.00060 0.00712 0.00652 1.88992 A8 1.88340 0.00043 -0.00060 0.00712 0.00652 1.88992 A9 1.99759 0.00059 0.00215 0.00341 0.00554 2.00313 A10 1.87576 -0.00053 0.00204 -0.01590 -0.01389 1.86187 A11 1.90989 -0.00048 -0.00145 -0.00148 -0.00298 1.90691 A12 1.90989 -0.00048 -0.00145 -0.00148 -0.00298 1.90691 A13 1.90991 -0.00051 -0.00134 -0.00170 -0.00309 1.90683 A14 1.90991 -0.00051 -0.00134 -0.00170 -0.00309 1.90683 A15 1.99709 0.00074 0.00186 0.00438 0.00621 2.00330 A16 1.87555 -0.00050 0.00211 -0.01585 -0.01377 1.86178 A17 1.88374 0.00037 -0.00058 0.00681 0.00622 1.88996 A18 1.88374 0.00037 -0.00058 0.00681 0.00622 1.88996 A19 1.98427 0.00108 0.00340 -0.00081 0.00259 1.98686 A20 2.22691 -0.00162 -0.00138 -0.00359 -0.00496 2.22195 A21 2.07200 0.00054 -0.00202 0.00439 0.00238 2.07437 A22 2.14504 0.00002 -0.00088 0.00186 0.00099 2.14603 A23 2.10562 0.00133 -0.00135 0.00932 0.00796 2.11358 A24 2.03253 -0.00135 0.00223 -0.01118 -0.00895 2.02358 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.13057 0.00009 -0.00088 0.00563 0.00476 2.13534 D6 -2.13057 -0.00009 0.00088 -0.00563 -0.00476 -2.13534 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.01102 0.00009 -0.00088 0.00563 0.00476 -1.00626 D9 1.01102 -0.00009 0.00088 -0.00563 -0.00476 1.00626 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.02542 -0.00060 0.00050 -0.01057 -0.01006 1.01536 D12 -1.02542 0.00060 -0.00050 0.01057 0.01006 -1.01536 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09064 -0.00120 0.00090 -0.02105 -0.02013 -1.11076 D15 -3.14148 0.00000 -0.00010 0.00009 -0.00001 -3.14149 D16 1.02553 -0.00060 0.00040 -0.01048 -0.01007 1.01547 D17 3.14148 0.00000 0.00010 -0.00009 0.00001 3.14149 D18 1.09064 0.00120 -0.00090 0.02105 0.02013 1.11076 D19 -1.02553 0.00060 -0.00040 0.01048 0.01007 -1.01547 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -1.01107 0.00010 -0.00093 0.00576 0.00485 -1.00622 D23 2.13052 0.00010 -0.00093 0.00576 0.00485 2.13537 D24 1.01107 -0.00010 0.00093 -0.00576 -0.00485 1.00622 D25 -2.13052 -0.00010 0.00093 -0.00576 -0.00485 -2.13537 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008084 0.000450 NO RMS Force 0.001509 0.000300 NO Maximum Displacement 0.022199 0.001800 NO RMS Displacement 0.006296 0.001200 NO Predicted change in Energy=-1.924227D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.573677 -2.041243 0.000000 2 1 0 -4.177283 -3.037955 0.000000 3 1 0 -5.644245 -1.961573 0.000000 4 6 0 -3.811453 -0.967112 0.000000 5 1 0 -4.280008 0.002911 0.000000 6 6 0 -2.297705 -0.915593 0.000000 7 1 0 -1.975743 -0.352259 -0.871724 8 1 0 -1.975743 -0.352259 0.871724 9 6 0 -1.607650 -2.286427 0.000000 10 1 0 -1.929745 -2.849735 -0.871698 11 1 0 -1.929745 -2.849735 0.871698 12 6 0 -0.093858 -2.235167 0.000000 13 1 0 0.374625 -3.205213 0.000000 14 6 0 0.668530 -1.161155 0.000000 15 1 0 0.272408 -0.164365 0.000000 16 1 0 1.739081 -1.241081 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072643 0.000000 3 H 1.073528 1.819499 0.000000 4 C 1.317096 2.102909 2.085204 0.000000 5 H 2.065140 3.042600 2.391723 1.077259 0.000000 6 C 2.539122 2.835002 3.506195 1.514625 2.184759 7 H 3.218980 3.580453 4.099719 2.123153 2.489113 8 H 3.218980 3.580453 4.099719 2.123153 2.489113 9 C 2.976144 2.677277 4.049646 2.568529 3.518887 10 H 2.898947 2.417997 3.917422 2.800884 3.797523 11 H 2.898947 2.417997 3.917422 2.800884 3.797523 12 C 4.484015 4.161590 5.557126 3.927911 4.746878 13 H 5.083358 4.554980 6.146010 4.746825 5.653111 14 C 5.315571 5.196565 6.363316 4.484184 5.083608 15 H 5.196847 5.296912 6.183586 4.162010 4.555489 16 H 6.363268 6.183213 7.418397 5.557292 6.146296 6 7 8 9 10 6 C 0.000000 7 H 1.086695 0.000000 8 H 1.086695 1.743447 0.000000 9 C 1.534719 2.153231 2.153231 0.000000 10 H 2.153174 2.497900 3.046149 1.086701 0.000000 11 H 2.153174 3.046149 2.497900 1.086701 1.743395 12 C 2.568700 2.801203 2.801203 1.514660 2.123213 13 H 3.519050 3.797826 3.797826 2.184853 2.489246 14 C 2.976382 2.899378 2.899378 2.539140 3.219036 15 H 2.677653 2.418552 2.418552 2.835095 3.580579 16 H 4.049887 3.917886 3.917886 3.506188 4.099745 11 12 13 14 15 11 H 0.000000 12 C 2.123213 0.000000 13 H 2.489246 1.077249 0.000000 14 C 3.219036 1.317094 2.065080 0.000000 15 H 3.580579 2.102943 3.042565 1.072614 0.000000 16 H 4.099745 2.085155 2.391558 1.073531 1.819463 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C6H6),X(H4)] Deg. of freedom 27 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.539034 -0.785412 0.000000 2 1 0 -2.633137 0.283095 0.000000 3 1 0 -3.459450 -1.337948 0.000000 4 6 0 -1.375233 -1.402105 0.000000 5 1 0 -1.357585 -2.479220 0.000000 6 6 0 0.000024 -0.767475 0.000000 7 1 0 0.540903 -1.125881 0.871724 8 1 0 0.540903 -1.125881 -0.871724 9 6 0 0.000000 0.767244 0.000000 10 1 0 -0.540986 1.125567 0.871698 11 1 0 -0.540986 1.125567 -0.871698 12 6 0 1.375180 1.402126 0.000000 13 1 0 1.357457 2.479229 0.000000 14 6 0 2.539073 0.785612 0.000000 15 1 0 2.633455 -0.282841 0.000000 16 1 0 3.459360 1.338371 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3723096 1.6724202 1.4842390 Standard basis: 3-21G (6D, 7F) There are 58 symmetry adapted basis functions of A' symmetry. There are 16 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 217.0625647026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 14 SFac= 9.80D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 58 16 NBsUse= 74 1.00D-06 NBFU= 58 16 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= 4895620. SCF Done: E(RHF) = -231.689060427 A.U. after 12 cycles Convg = 0.5393D-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 0.000602085 0.000661020 0.000000000 2 1 0.000104098 0.000110090 0.000000000 3 1 0.000101943 0.000006371 0.000000000 4 6 -0.000124537 0.000374390 0.000000000 5 1 -0.000344477 -0.000488269 0.000000000 6 6 -0.000316357 -0.000599140 0.000000000 7 1 -0.000013211 -0.000012706 -0.000043962 8 1 -0.000013211 -0.000012706 0.000043962 9 6 0.000330551 0.000577222 0.000000000 10 1 0.000025270 0.000014559 -0.000046194 11 1 0.000025270 0.000014559 0.000046194 12 6 0.000094425 -0.000347135 0.000000000 13 1 0.000332780 0.000476332 0.000000000 14 6 -0.000580301 -0.000680447 0.000000000 15 1 -0.000123289 -0.000092982 0.000000000 16 1 -0.000101039 -0.000001158 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680447 RMS 0.000272277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001101735 RMS 0.000306774 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= 9.57D-01 RLast= 5.23D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.00237 0.00237 0.01266 0.01266 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03706 Eigenvalues --- 0.03707 0.04943 0.05217 0.09597 0.09724 Eigenvalues --- 0.13009 0.13010 0.14910 0.16000 0.16000 Eigenvalues --- 0.16000 0.16107 0.16399 0.21968 0.22001 Eigenvalues --- 0.22016 0.26374 0.28519 0.28593 0.36600 Eigenvalues --- 0.36970 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37415 0.46079 Eigenvalues --- 0.53932 0.702541000.000001000.000001000.00000 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=-1.94639633D-05. Quartic linear search produced a step of -0.04008. Iteration 1 RMS(Cart)= 0.00287350 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02700 -0.00006 -0.00009 -0.00005 -0.00014 2.02686 R2 2.02867 -0.00010 0.00000 -0.00024 -0.00024 2.02843 R3 2.48895 -0.00110 -0.00048 -0.00094 -0.00142 2.48753 R4 2.03572 -0.00029 -0.00008 -0.00057 -0.00065 2.03507 R5 2.86223 -0.00036 0.00009 -0.00109 -0.00099 2.86123 R6 2.05356 0.00002 0.00001 0.00006 0.00007 2.05362 R7 2.05356 0.00002 0.00001 0.00006 0.00007 2.05362 R8 2.90020 0.00004 0.00013 -0.00002 0.00012 2.90031 R9 2.05357 0.00002 0.00001 0.00005 0.00006 2.05363 R10 2.05357 0.00002 0.00001 0.00005 0.00006 2.05363 R11 2.86229 -0.00040 0.00009 -0.00122 -0.00113 2.86116 R12 2.03571 -0.00028 -0.00007 -0.00057 -0.00064 2.03506 R13 2.48895 -0.00110 -0.00047 -0.00096 -0.00143 2.48752 R14 2.02695 -0.00004 -0.00009 0.00001 -0.00008 2.02687 R15 2.02868 -0.00010 -0.00001 -0.00023 -0.00024 2.02844 A1 2.02360 0.00010 0.00036 -0.00032 0.00004 2.02364 A2 2.14592 -0.00018 -0.00004 -0.00071 -0.00076 2.14516 A3 2.11367 0.00007 -0.00032 0.00104 0.00072 2.11439 A4 2.07446 -0.00010 -0.00009 -0.00152 -0.00161 2.07285 A5 2.22197 -0.00087 0.00021 -0.00349 -0.00328 2.21869 A6 1.98676 0.00097 -0.00012 0.00501 0.00489 1.99165 A7 1.88992 -0.00001 -0.00026 0.00021 -0.00005 1.88987 A8 1.88992 -0.00001 -0.00026 0.00021 -0.00005 1.88987 A9 2.00313 0.00002 -0.00022 0.00146 0.00124 2.00436 A10 1.86187 0.00003 0.00056 -0.00102 -0.00046 1.86140 A11 1.90691 -0.00001 0.00012 -0.00051 -0.00039 1.90652 A12 1.90691 -0.00001 0.00012 -0.00051 -0.00039 1.90652 A13 1.90683 0.00001 0.00012 -0.00041 -0.00028 1.90654 A14 1.90683 0.00001 0.00012 -0.00041 -0.00028 1.90654 A15 2.00330 -0.00002 -0.00025 0.00124 0.00100 2.00429 A16 1.86178 0.00003 0.00055 -0.00088 -0.00032 1.86145 A17 1.88996 -0.00001 -0.00025 0.00015 -0.00010 1.88986 A18 1.88996 -0.00001 -0.00025 0.00015 -0.00010 1.88986 A19 1.98686 0.00095 -0.00010 0.00491 0.00481 1.99167 A20 2.22195 -0.00088 0.00020 -0.00355 -0.00335 2.21860 A21 2.07437 -0.00008 -0.00010 -0.00136 -0.00146 2.07291 A22 2.14603 -0.00020 -0.00004 -0.00085 -0.00089 2.14514 A23 2.11358 0.00009 -0.00032 0.00114 0.00082 2.11440 A24 2.02358 0.00011 0.00036 -0.00029 0.00007 2.02365 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.13534 -0.00001 -0.00019 0.00049 0.00030 2.13564 D6 -2.13534 0.00001 0.00019 -0.00049 -0.00030 -2.13564 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.00626 -0.00001 -0.00019 0.00049 0.00030 -1.00596 D9 1.00626 0.00001 0.00019 -0.00049 -0.00030 1.00596 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.01536 0.00002 0.00040 -0.00076 -0.00035 1.01501 D12 -1.01536 -0.00002 -0.00040 0.00076 0.00035 -1.01501 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11076 0.00003 0.00081 -0.00166 -0.00085 -1.11162 D15 -3.14149 -0.00001 0.00000 -0.00015 -0.00015 3.14155 D16 1.01547 0.00001 0.00040 -0.00090 -0.00050 1.01497 D17 3.14149 0.00001 0.00000 0.00015 0.00015 -3.14155 D18 1.11076 -0.00003 -0.00081 0.00166 0.00085 1.11162 D19 -1.01547 -0.00001 -0.00040 0.00090 0.00050 -1.01497 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -1.00622 -0.00001 -0.00019 0.00044 0.00024 -1.00598 D23 2.13537 -0.00001 -0.00019 0.00044 0.00024 2.13561 D24 1.00622 0.00001 0.00019 -0.00044 -0.00024 1.00598 D25 -2.13537 0.00001 0.00019 -0.00044 -0.00024 -2.13561 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001102 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.011564 0.001800 NO RMS Displacement 0.002874 0.001200 NO Predicted change in Energy=-1.006070D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.570672 -2.039510 0.000000 2 1 0 -4.171871 -3.035180 0.000000 3 1 0 -5.641299 -1.962427 0.000000 4 6 0 -3.810695 -0.964710 0.000000 5 1 0 -4.282292 0.003454 0.000000 6 6 0 -2.297392 -0.915618 0.000000 7 1 0 -1.974584 -0.352510 -0.871601 8 1 0 -1.974584 -0.352510 0.871601 9 6 0 -1.607797 -2.286752 0.000000 10 1 0 -1.930555 -2.849865 -0.871618 11 1 0 -1.930555 -2.849865 0.871618 12 6 0 -0.094535 -2.237558 0.000000 13 1 0 0.377150 -3.205674 0.000000 14 6 0 0.665268 -1.162644 0.000000 15 1 0 0.266289 -0.167041 0.000000 16 1 0 1.735914 -1.239547 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072568 0.000000 3 H 1.073398 1.819345 0.000000 4 C 1.316344 2.101737 2.084839 0.000000 5 H 2.063217 3.040640 2.389893 1.076914 0.000000 6 C 2.535929 2.829526 3.503930 1.514099 2.187355 7 H 3.216416 3.575539 4.098331 2.122682 2.492371 8 H 3.216416 3.575539 4.098331 2.122682 2.492371 9 C 2.973174 2.671072 4.046521 2.569155 3.521075 10 H 2.895965 2.411962 3.913680 2.801509 3.798923 11 H 2.895965 2.411962 3.913680 2.801509 3.798923 12 C 4.480516 4.154620 5.553583 3.928102 4.749678 13 H 5.083393 4.552215 6.145518 4.749733 5.657641 14 C 5.308858 5.186937 6.357079 4.480337 5.083123 15 H 5.186746 5.284268 6.174383 4.154283 4.551775 16 H 6.357119 6.174643 7.412545 5.553413 6.145230 6 7 8 9 10 6 C 0.000000 7 H 1.086731 0.000000 8 H 1.086731 1.743202 0.000000 9 C 1.534780 2.153024 2.153024 0.000000 10 H 2.153044 2.497743 3.045904 1.086732 0.000000 11 H 2.153044 3.045904 2.497743 1.086732 1.743237 12 C 2.569066 2.801371 2.801371 1.514061 2.122641 13 H 3.521013 3.798801 3.798801 2.187334 2.492353 14 C 2.972941 2.895656 2.895656 2.535832 3.216323 15 H 2.670735 2.411555 2.411555 2.829377 3.575387 16 H 4.046292 3.913351 3.913351 3.503860 4.098272 11 12 13 14 15 11 H 0.000000 12 C 2.122641 0.000000 13 H 2.492353 1.076910 0.000000 14 C 3.216323 1.316337 2.063247 0.000000 15 H 3.575387 2.101723 3.040655 1.072572 0.000000 16 H 4.098272 2.084843 2.389957 1.073404 1.819359 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C6H6),X(H4)] Deg. of freedom 27 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.535870 0.784632 0.000000 2 1 0 2.626940 -0.284063 0.000000 3 1 0 3.457717 1.334526 0.000000 4 6 0 1.374015 1.403385 0.000000 5 1 0 1.360340 2.480212 0.000000 6 6 0 0.000000 0.767320 0.000000 7 1 0 -0.541393 1.125355 0.871601 8 1 0 -0.541393 1.125355 -0.871601 9 6 0 -0.000026 -0.767460 0.000000 10 1 0 0.541325 -1.125521 0.871618 11 1 0 0.541325 -1.125521 -0.871618 12 6 0 -1.374051 -1.403414 0.000000 13 1 0 -1.360475 -2.480239 0.000000 14 6 0 -2.535802 -0.784481 0.000000 15 1 0 -2.626681 0.284233 0.000000 16 1 0 -3.457745 -1.334223 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3666869 1.6753437 1.4864388 Standard basis: 3-21G (6D, 7F) There are 58 symmetry adapted basis functions of A' symmetry. There are 16 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 217.1649503901 Hartrees. NAtoms= 16 NActive= 16 NUniq= 14 SFac= 9.80D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 58 16 NBsUse= 74 1.00D-06 NBFU= 58 16 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= 4895620. SCF Done: E(RHF) = -231.689070188 A.U. after 13 cycles Convg = 0.3537D-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 -0.000069223 -0.000223294 0.000000000 2 1 0.000008293 0.000029304 0.000000000 3 1 -0.000005003 0.000014643 0.000000000 4 6 0.000089312 0.000160977 0.000000000 5 1 0.000050298 -0.000078701 0.000000000 6 6 0.000168949 0.000165398 0.000000000 7 1 0.000003558 -0.000006767 -0.000039449 8 1 0.000003558 -0.000006767 0.000039449 9 6 -0.000189609 -0.000168617 0.000000000 10 1 -0.000010041 0.000005993 -0.000035531 11 1 -0.000010041 0.000005993 0.000035531 12 6 -0.000082130 -0.000158435 0.000000000 13 1 -0.000045237 0.000079356 0.000000000 14 6 0.000088779 0.000227397 0.000000000 15 1 -0.000002583 -0.000033029 0.000000000 16 1 0.000001119 -0.000013452 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227397 RMS 0.000082387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000265429 RMS 0.000067435 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 4 5 Trust test= 9.70D-01 RLast= 9.47D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.00237 0.00237 0.01262 0.01262 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03699 Eigenvalues --- 0.03699 0.05131 0.05219 0.09607 0.09698 Eigenvalues --- 0.13016 0.13017 0.14957 0.15733 0.16000 Eigenvalues --- 0.16000 0.16002 0.16139 0.21985 0.21996 Eigenvalues --- 0.23391 0.26281 0.28523 0.28649 0.36247 Eigenvalues --- 0.37007 0.37123 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37282 0.43244 Eigenvalues --- 0.53933 0.729731000.000001000.000001000.00000 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=-8.18747634D-07. Quartic linear search produced a step of -0.02917. Iteration 1 RMS(Cart)= 0.00057722 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02686 -0.00002 0.00000 -0.00013 -0.00013 2.02673 R2 2.02843 0.00001 0.00001 0.00000 0.00001 2.02843 R3 2.48753 0.00018 0.00004 0.00022 0.00026 2.48779 R4 2.03507 -0.00009 0.00002 -0.00030 -0.00028 2.03479 R5 2.86123 -0.00007 0.00003 -0.00010 -0.00007 2.86117 R6 2.05362 0.00003 0.00000 0.00007 0.00007 2.05369 R7 2.05362 0.00003 0.00000 0.00007 0.00007 2.05369 R8 2.90031 -0.00006 0.00000 -0.00011 -0.00011 2.90020 R9 2.05363 0.00003 0.00000 0.00007 0.00006 2.05369 R10 2.05363 0.00003 0.00000 0.00007 0.00006 2.05369 R11 2.86116 -0.00004 0.00003 0.00000 0.00003 2.86119 R12 2.03506 -0.00009 0.00002 -0.00029 -0.00028 2.03479 R13 2.48752 0.00020 0.00004 0.00024 0.00028 2.48780 R14 2.02687 -0.00003 0.00000 -0.00014 -0.00014 2.02673 R15 2.02844 0.00000 0.00001 -0.00001 0.00000 2.02843 A1 2.02364 0.00002 0.00000 0.00012 0.00012 2.02376 A2 2.14516 -0.00002 0.00002 -0.00005 -0.00003 2.14513 A3 2.11439 -0.00001 -0.00002 -0.00007 -0.00009 2.11430 A4 2.07285 0.00005 0.00005 -0.00010 -0.00005 2.07280 A5 2.21869 -0.00008 0.00010 -0.00024 -0.00015 2.21854 A6 1.99165 0.00003 -0.00014 0.00034 0.00020 1.99184 A7 1.88987 0.00008 0.00000 0.00015 0.00015 1.89002 A8 1.88987 0.00008 0.00000 0.00015 0.00015 1.89002 A9 2.00436 -0.00027 -0.00004 -0.00079 -0.00083 2.00353 A10 1.86140 -0.00002 0.00001 0.00044 0.00046 1.86186 A11 1.90652 0.00006 0.00001 0.00007 0.00008 1.90660 A12 1.90652 0.00006 0.00001 0.00007 0.00008 1.90660 A13 1.90654 0.00006 0.00001 0.00004 0.00004 1.90659 A14 1.90654 0.00006 0.00001 0.00004 0.00004 1.90659 A15 2.00429 -0.00024 -0.00003 -0.00072 -0.00075 2.00355 A16 1.86145 -0.00002 0.00001 0.00039 0.00040 1.86185 A17 1.88986 0.00008 0.00000 0.00017 0.00017 1.89003 A18 1.88986 0.00008 0.00000 0.00017 0.00017 1.89003 A19 1.99167 0.00002 -0.00014 0.00031 0.00017 1.99184 A20 2.21860 -0.00005 0.00010 -0.00015 -0.00005 2.21855 A21 2.07291 0.00003 0.00004 -0.00016 -0.00012 2.07279 A22 2.14514 -0.00001 0.00003 -0.00003 -0.00001 2.14513 A23 2.11440 -0.00001 -0.00002 -0.00007 -0.00010 2.11430 A24 2.02365 0.00002 0.00000 0.00011 0.00010 2.02375 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.13564 -0.00003 -0.00001 -0.00034 -0.00035 2.13529 D6 -2.13564 0.00003 0.00001 0.00034 0.00035 -2.13529 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.00596 -0.00003 -0.00001 -0.00034 -0.00035 -1.00630 D9 1.00596 0.00003 0.00001 0.00034 0.00035 1.00630 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.01501 0.00002 0.00001 0.00025 0.00026 1.01527 D12 -1.01501 -0.00002 -0.00001 -0.00025 -0.00026 -1.01527 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11162 0.00005 0.00002 0.00056 0.00058 -1.11103 D15 3.14155 0.00000 0.00000 0.00005 0.00006 -3.14158 D16 1.01497 0.00003 0.00001 0.00030 0.00032 1.01529 D17 -3.14155 0.00000 0.00000 -0.00005 -0.00006 3.14158 D18 1.11162 -0.00005 -0.00002 -0.00056 -0.00058 1.11103 D19 -1.01497 -0.00003 -0.00001 -0.00030 -0.00032 -1.01529 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -1.00598 -0.00003 -0.00001 -0.00032 -0.00032 -1.00630 D23 2.13561 -0.00003 -0.00001 -0.00032 -0.00032 2.13529 D24 1.00598 0.00003 0.00001 0.00032 0.00032 1.00630 D25 -2.13561 0.00003 0.00001 0.00032 0.00032 -2.13529 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.001812 0.001800 NO RMS Displacement 0.000577 0.001200 YES Predicted change in Energy=-4.182089D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.569976 -2.039701 0.000000 2 1 0 -4.170913 -3.035193 0.000000 3 1 0 -5.640619 -1.962800 0.000000 4 6 0 -3.810201 -0.964588 0.000000 5 1 0 -4.282035 0.003294 0.000000 6 6 0 -2.296939 -0.915326 0.000000 7 1 0 -1.974017 -0.352489 -0.871778 8 1 0 -1.974017 -0.352489 0.871778 9 6 0 -1.608352 -2.286899 0.000000 10 1 0 -1.931293 -2.849733 -0.871774 11 1 0 -1.931293 -2.849733 0.871774 12 6 0 -0.095076 -2.237658 0.000000 13 1 0 0.376742 -3.205547 0.000000 14 6 0 0.664726 -1.162559 0.000000 15 1 0 0.265684 -0.167059 0.000000 16 1 0 1.735368 -1.239479 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072500 0.000000 3 H 1.073402 1.819358 0.000000 4 C 1.316482 2.101789 2.084911 0.000000 5 H 2.063187 3.040519 2.389827 1.076765 0.000000 6 C 2.535925 2.829419 3.503911 1.514064 2.187343 7 H 3.216470 3.575367 4.098422 2.122789 2.492694 8 H 3.216470 3.575367 4.098422 2.122789 2.492694 9 C 2.971922 2.669580 4.045270 2.568393 3.520450 10 H 2.894614 2.410453 3.912255 2.800724 3.798124 11 H 2.894614 2.410453 3.912255 2.800724 3.798124 12 C 4.479275 4.153132 5.552350 3.927195 4.748946 13 H 5.082245 4.550845 6.144351 4.748936 5.656931 14 C 5.307681 5.185572 6.355923 4.479304 5.082289 15 H 5.185595 5.282952 6.173257 4.153179 4.550909 16 H 6.355919 6.173228 7.411367 5.552378 6.144397 6 7 8 9 10 6 C 0.000000 7 H 1.086767 0.000000 8 H 1.086767 1.743556 0.000000 9 C 1.534720 2.153057 2.153057 0.000000 10 H 2.153048 2.497610 3.045986 1.086767 0.000000 11 H 2.153048 3.045986 2.497610 1.086767 1.743548 12 C 2.568416 2.800764 2.800764 1.514077 2.122808 13 H 3.520466 3.798159 3.798159 2.187353 2.492713 14 C 2.971966 2.894681 2.894681 2.535946 3.216497 15 H 2.669633 2.410528 2.410528 2.829441 3.575393 16 H 4.045315 3.912325 3.912325 3.503934 4.098452 11 12 13 14 15 11 H 0.000000 12 C 2.122808 0.000000 13 H 2.492713 1.076764 0.000000 14 C 3.216497 1.316486 2.063185 0.000000 15 H 3.575393 2.101792 3.040517 1.072499 0.000000 16 H 4.098452 2.084919 2.389830 1.073401 1.819355 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C6H6),X(H4)] Deg. of freedom 27 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.535887 -0.782360 0.000000 2 1 0 -2.625892 0.286356 0.000000 3 1 0 -3.458216 -1.331451 0.000000 4 6 0 -1.374509 -1.402300 0.000000 5 1 0 -1.361928 -2.478992 0.000000 6 6 0 -0.000007 -0.767372 0.000000 7 1 0 0.541115 -1.125494 0.871778 8 1 0 0.541115 -1.125494 -0.871778 9 6 0 0.000000 0.767347 0.000000 10 1 0 -0.541137 1.125458 0.871774 11 1 0 -0.541137 1.125458 -0.871774 12 6 0 1.374505 1.402300 0.000000 13 1 0 1.361907 2.478991 0.000000 14 6 0 2.535902 0.782386 0.000000 15 1 0 2.625929 -0.286328 0.000000 16 1 0 3.458221 1.331492 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3631018 1.6761831 1.4870484 Standard basis: 3-21G (6D, 7F) There are 58 symmetry adapted basis functions of A' symmetry. There are 16 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 217.1823264500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 14 SFac= 9.80D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 58 16 NBsUse= 74 1.00D-06 NBFU= 58 16 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= 4895620. SCF Done: E(RHF) = -231.689070649 A.U. after 13 cycles Convg = 0.3537D-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 0.000002641 -0.000023785 0.000000000 2 1 0.000008369 -0.000011859 0.000000000 3 1 -0.000001574 0.000008338 0.000000000 4 6 -0.000012144 0.000001265 0.000000000 5 1 -0.000000742 0.000018120 0.000000000 6 6 0.000031262 0.000063604 0.000000000 7 1 -0.000002324 -0.000008421 0.000010070 8 1 -0.000002324 -0.000008421 -0.000010070 9 6 -0.000026216 -0.000062569 0.000000000 10 1 0.000004940 0.000008480 0.000009323 11 1 0.000004940 0.000008480 -0.000009323 12 6 0.000009445 0.000002525 0.000000000 13 1 0.000000262 -0.000019151 0.000000000 14 6 -0.000008685 0.000020270 0.000000000 15 1 -0.000009270 0.000012554 0.000000000 16 1 0.000001421 -0.000009429 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063604 RMS 0.000016434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041252 RMS 0.000012377 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 4 5 6 Trust test= 1.10D+00 RLast= 2.04D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.00237 0.00237 0.01262 0.01262 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03704 Eigenvalues --- 0.03704 0.05011 0.05227 0.09598 0.09668 Eigenvalues --- 0.13011 0.13011 0.14898 0.15697 0.16000 Eigenvalues --- 0.16000 0.16002 0.16257 0.21985 0.22010 Eigenvalues --- 0.23348 0.25096 0.28522 0.28715 0.35735 Eigenvalues --- 0.36983 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.38779 0.39523 Eigenvalues --- 0.53961 0.727081000.000001000.000001000.00000 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=-2.79826416D-08. Quartic linear search produced a step of 0.11556. Iteration 1 RMS(Cart)= 0.00014374 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02673 0.00001 -0.00001 0.00004 0.00002 2.02676 R2 2.02843 0.00000 0.00000 0.00000 0.00001 2.02844 R3 2.48779 0.00002 0.00003 0.00001 0.00004 2.48783 R4 2.03479 0.00002 -0.00003 0.00007 0.00004 2.03483 R5 2.86117 0.00000 -0.00001 0.00006 0.00006 2.86122 R6 2.05369 -0.00001 0.00001 -0.00005 -0.00004 2.05365 R7 2.05369 -0.00001 0.00001 -0.00005 -0.00004 2.05365 R8 2.90020 0.00002 -0.00001 0.00013 0.00011 2.90031 R9 2.05369 -0.00001 0.00001 -0.00005 -0.00004 2.05365 R10 2.05369 -0.00001 0.00001 -0.00005 -0.00004 2.05365 R11 2.86119 -0.00001 0.00000 0.00001 0.00002 2.86121 R12 2.03479 0.00002 -0.00003 0.00007 0.00004 2.03483 R13 2.48780 0.00001 0.00003 -0.00001 0.00002 2.48782 R14 2.02673 0.00002 -0.00002 0.00004 0.00003 2.02676 R15 2.02843 0.00000 0.00000 0.00001 0.00000 2.02844 A1 2.02376 0.00001 0.00001 0.00004 0.00006 2.02381 A2 2.14513 0.00000 0.00000 0.00002 0.00002 2.14515 A3 2.11430 -0.00001 -0.00001 -0.00007 -0.00008 2.11422 A4 2.07280 0.00002 -0.00001 0.00007 0.00006 2.07286 A5 2.21854 -0.00003 -0.00002 -0.00007 -0.00009 2.21845 A6 1.99184 0.00001 0.00002 0.00000 0.00003 1.99187 A7 1.89002 0.00001 0.00002 0.00002 0.00004 1.89006 A8 1.89002 0.00001 0.00002 0.00002 0.00004 1.89006 A9 2.00353 -0.00004 -0.00010 -0.00003 -0.00013 2.00340 A10 1.86186 0.00000 0.00005 0.00000 0.00005 1.86191 A11 1.90660 0.00001 0.00001 0.00000 0.00001 1.90661 A12 1.90660 0.00001 0.00001 0.00000 0.00001 1.90661 A13 1.90659 0.00001 0.00001 0.00002 0.00003 1.90662 A14 1.90659 0.00001 0.00001 0.00002 0.00003 1.90662 A15 2.00355 -0.00004 -0.00009 -0.00008 -0.00016 2.00339 A16 1.86185 0.00000 0.00005 0.00003 0.00007 1.86192 A17 1.89003 0.00001 0.00002 0.00000 0.00002 1.89006 A18 1.89003 0.00001 0.00002 0.00000 0.00002 1.89006 A19 1.99184 0.00001 0.00002 0.00001 0.00003 1.99188 A20 2.21855 -0.00003 -0.00001 -0.00011 -0.00012 2.21843 A21 2.07279 0.00002 -0.00001 0.00010 0.00008 2.07287 A22 2.14513 0.00000 0.00000 0.00002 0.00002 2.14515 A23 2.11430 -0.00001 -0.00001 -0.00008 -0.00009 2.11422 A24 2.02375 0.00001 0.00001 0.00005 0.00007 2.02382 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.13529 0.00000 -0.00004 -0.00001 -0.00005 2.13524 D6 -2.13529 0.00000 0.00004 0.00001 0.00005 -2.13524 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.00630 0.00000 -0.00004 -0.00001 -0.00005 -1.00635 D9 1.00630 0.00000 0.00004 0.00001 0.00005 1.00635 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.01527 0.00000 0.00003 0.00003 0.00006 1.01533 D12 -1.01527 0.00000 -0.00003 -0.00003 -0.00006 -1.01533 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11103 0.00001 0.00007 0.00003 0.00010 -1.11094 D15 -3.14158 0.00000 0.00001 -0.00003 -0.00003 3.14158 D16 1.01529 0.00000 0.00004 0.00000 0.00003 1.01532 D17 3.14158 0.00000 -0.00001 0.00003 0.00003 -3.14158 D18 1.11103 -0.00001 -0.00007 -0.00003 -0.00010 1.11094 D19 -1.01529 0.00000 -0.00004 0.00000 -0.00003 -1.01532 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -1.00630 0.00000 -0.00004 -0.00002 -0.00006 -1.00636 D23 2.13529 0.00000 -0.00004 -0.00002 -0.00006 2.13524 D24 1.00630 0.00000 0.00004 0.00002 0.00006 1.00636 D25 -2.13529 0.00000 0.00004 0.00002 0.00006 -2.13524 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000608 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-1.900935D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0725 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5141 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0868 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0868 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5347 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0868 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0868 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5141 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0725 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.9527 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.9071 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1402 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.7626 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1131 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.1243 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.2904 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.2904 -DE/DX = 0.0 ! ! A9 A(4,6,9) 114.794 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6768 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.2401 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.2401 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.2394 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.2394 -DE/DX = 0.0 ! ! A15 A(6,9,12) 114.7948 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6761 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.291 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.291 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.1242 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1136 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.7622 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.9069 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1406 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9524 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.3431 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -122.3431 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -57.6569 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 57.6569 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 180.0 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.1708 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.1708 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -63.6576 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 180.0008 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.1716 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -180.0008 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 63.6576 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.1716 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 180.0 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 0.0 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.6568 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 122.3432 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 57.6568 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -122.3432 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.0 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 180.0 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 180.0 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.569976 -2.039701 0.000000 2 1 0 -4.170913 -3.035193 0.000000 3 1 0 -5.640619 -1.962800 0.000000 4 6 0 -3.810201 -0.964588 0.000000 5 1 0 -4.282035 0.003294 0.000000 6 6 0 -2.296939 -0.915326 0.000000 7 1 0 -1.974017 -0.352489 -0.871778 8 1 0 -1.974017 -0.352489 0.871778 9 6 0 -1.608352 -2.286899 0.000000 10 1 0 -1.931293 -2.849733 -0.871774 11 1 0 -1.931293 -2.849733 0.871774 12 6 0 -0.095076 -2.237658 0.000000 13 1 0 0.376742 -3.205547 0.000000 14 6 0 0.664726 -1.162559 0.000000 15 1 0 0.265684 -0.167059 0.000000 16 1 0 1.735368 -1.239479 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072500 0.000000 3 H 1.073402 1.819358 0.000000 4 C 1.316482 2.101789 2.084911 0.000000 5 H 2.063187 3.040519 2.389827 1.076765 0.000000 6 C 2.535925 2.829419 3.503911 1.514064 2.187343 7 H 3.216470 3.575367 4.098422 2.122789 2.492694 8 H 3.216470 3.575367 4.098422 2.122789 2.492694 9 C 2.971922 2.669580 4.045270 2.568393 3.520450 10 H 2.894614 2.410453 3.912255 2.800724 3.798124 11 H 2.894614 2.410453 3.912255 2.800724 3.798124 12 C 4.479275 4.153132 5.552350 3.927195 4.748946 13 H 5.082245 4.550845 6.144351 4.748936 5.656931 14 C 5.307681 5.185572 6.355923 4.479304 5.082289 15 H 5.185595 5.282952 6.173257 4.153179 4.550909 16 H 6.355919 6.173228 7.411367 5.552378 6.144397 6 7 8 9 10 6 C 0.000000 7 H 1.086767 0.000000 8 H 1.086767 1.743556 0.000000 9 C 1.534720 2.153057 2.153057 0.000000 10 H 2.153048 2.497610 3.045986 1.086767 0.000000 11 H 2.153048 3.045986 2.497610 1.086767 1.743548 12 C 2.568416 2.800764 2.800764 1.514077 2.122808 13 H 3.520466 3.798159 3.798159 2.187353 2.492713 14 C 2.971966 2.894681 2.894681 2.535946 3.216497 15 H 2.669633 2.410528 2.410528 2.829441 3.575393 16 H 4.045315 3.912325 3.912325 3.503934 4.098452 11 12 13 14 15 11 H 0.000000 12 C 2.122808 0.000000 13 H 2.492713 1.076764 0.000000 14 C 3.216497 1.316486 2.063185 0.000000 15 H 3.575393 2.101792 3.040517 1.072499 0.000000 16 H 4.098452 2.084919 2.389830 1.073401 1.819355 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C6H6),X(H4)] Deg. of freedom 27 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.535887 -0.782360 0.000000 2 1 0 -2.625892 0.286356 0.000000 3 1 0 -3.458216 -1.331451 0.000000 4 6 0 -1.374509 -1.402300 0.000000 5 1 0 -1.361928 -2.478992 0.000000 6 6 0 -0.000007 -0.767372 0.000000 7 1 0 0.541115 -1.125494 0.871778 8 1 0 0.541115 -1.125494 -0.871778 9 6 0 0.000000 0.767347 0.000000 10 1 0 -0.541137 1.125458 0.871774 11 1 0 -0.541137 1.125458 -0.871774 12 6 0 1.374505 1.402300 0.000000 13 1 0 1.361907 2.478991 0.000000 14 6 0 2.535902 0.782386 0.000000 15 1 0 2.625929 -0.286328 0.000000 16 1 0 3.458221 1.331492 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3631018 1.6761831 1.4870484 ********************************************************************** 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 -- -11.17448 -11.17439 -11.16873 -11.16849 -11.15612 Alpha occ. eigenvalues -- -11.15610 -1.10123 -1.05054 -0.97105 -0.88852 Alpha occ. eigenvalues -- -0.76702 -0.72463 -0.66168 -0.62848 -0.62774 Alpha occ. eigenvalues -- -0.57909 -0.57493 -0.51285 -0.49862 -0.48697 Alpha occ. eigenvalues -- -0.45707 -0.36701 -0.35811 Alpha virt. eigenvalues -- 0.19333 0.19657 0.27678 0.28662 0.30995 Alpha virt. eigenvalues -- 0.32067 0.33538 0.34755 0.36334 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40721 0.40768 0.52211 0.52840 Alpha virt. eigenvalues -- 0.58769 0.63459 0.89155 0.89310 0.92653 Alpha virt. eigenvalues -- 0.95011 0.98935 0.99536 1.06350 1.08498 Alpha virt. eigenvalues -- 1.08910 1.09257 1.11362 1.12395 1.12934 Alpha virt. eigenvalues -- 1.19937 1.26701 1.27500 1.32671 1.34246 Alpha virt. eigenvalues -- 1.35920 1.39653 1.39912 1.43163 1.46118 Alpha virt. eigenvalues -- 1.48548 1.51027 1.51809 1.63345 1.65232 Alpha virt. eigenvalues -- 1.73446 1.75683 2.00387 2.02912 2.21543 Alpha virt. eigenvalues -- 2.71088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208928 0.399103 0.397392 0.547291 -0.044738 -0.070113 2 H 0.399103 0.465850 -0.022286 -0.051211 0.002248 -0.002792 3 H 0.397392 -0.022286 0.465041 -0.051209 -0.002738 0.002532 4 C 0.547291 -0.051211 -0.051209 5.232682 0.404364 0.277196 5 H -0.044738 0.002248 -0.002738 0.404364 0.462471 -0.042508 6 C -0.070113 -0.002792 0.002532 0.277196 -0.042508 5.433083 7 H 0.000963 0.000052 -0.000051 -0.048092 -0.000715 0.384250 8 H 0.000963 0.000052 -0.000051 -0.048092 -0.000715 0.384250 9 C -0.005767 0.000773 0.000057 -0.068924 0.002377 0.253762 10 H 0.000899 0.000415 -0.000017 -0.000253 -0.000004 -0.044000 11 H 0.000899 0.000415 -0.000017 -0.000253 -0.000004 -0.044000 12 C 0.000025 0.000024 0.000000 0.003223 -0.000038 -0.068920 13 H 0.000003 0.000004 0.000000 -0.000038 0.000000 0.002377 14 C -0.000006 -0.000001 0.000000 0.000025 0.000003 -0.005765 15 H -0.000001 0.000000 0.000000 0.000024 0.000004 0.000774 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000057 7 8 9 10 11 12 1 C 0.000963 0.000963 -0.005767 0.000899 0.000899 0.000025 2 H 0.000052 0.000052 0.000773 0.000415 0.000415 0.000024 3 H -0.000051 -0.000051 0.000057 -0.000017 -0.000017 0.000000 4 C -0.048092 -0.048092 -0.068924 -0.000253 -0.000253 0.003223 5 H -0.000715 -0.000715 0.002377 -0.000004 -0.000004 -0.000038 6 C 0.384250 0.384250 0.253762 -0.044000 -0.044000 -0.068920 7 H 0.508643 -0.029543 -0.043998 -0.002967 0.003389 -0.000253 8 H -0.029543 0.508643 -0.043998 0.003389 -0.002967 -0.000253 9 C -0.043998 -0.043998 5.433074 0.384249 0.384249 0.277203 10 H -0.002967 0.003389 0.384249 0.508644 -0.029545 -0.048090 11 H 0.003389 -0.002967 0.384249 -0.029545 0.508644 -0.048090 12 C -0.000253 -0.000253 0.277203 -0.048090 -0.048090 5.232666 13 H -0.000004 -0.000004 -0.042507 -0.000715 -0.000715 0.404363 14 C 0.000899 0.000899 -0.070109 0.000963 0.000963 0.547292 15 H 0.000415 0.000415 -0.002792 0.000052 0.000052 -0.051211 16 H -0.000017 -0.000017 0.002531 -0.000051 -0.000051 -0.051208 13 14 15 16 1 C 0.000003 -0.000006 -0.000001 0.000000 2 H 0.000004 -0.000001 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000038 0.000025 0.000024 0.000000 5 H 0.000000 0.000003 0.000004 0.000000 6 C 0.002377 -0.005765 0.000774 0.000057 7 H -0.000004 0.000899 0.000415 -0.000017 8 H -0.000004 0.000899 0.000415 -0.000017 9 C -0.042507 -0.070109 -0.002792 0.002531 10 H -0.000715 0.000963 0.000052 -0.000051 11 H -0.000715 0.000963 0.000052 -0.000051 12 C 0.404363 0.547292 -0.051211 -0.051208 13 H 0.462474 -0.044739 0.002248 -0.002738 14 C -0.044739 5.208925 0.399102 0.397391 15 H 0.002248 0.399102 0.465851 -0.022287 16 H -0.002738 0.397391 -0.022287 0.465041 Mulliken atomic charges: 1 1 C -0.435841 2 H 0.207354 3 H 0.211348 4 C -0.196733 5 H 0.219993 6 C -0.460181 7 H 0.227029 8 H 0.227029 9 C -0.460179 10 H 0.227029 11 H 0.227029 12 C -0.196734 13 H 0.219993 14 C -0.435840 15 H 0.207354 16 H 0.211349 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017138 2 H 0.000000 3 H 0.000000 4 C 0.023261 5 H 0.000000 6 C -0.006122 7 H 0.000000 8 H 0.000000 9 C -0.006120 10 H 0.000000 11 H 0.000000 12 C 0.023258 13 H 0.000000 14 C -0.017138 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 817.1836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1275 YY= -36.1226 ZZ= -42.4110 XY= -0.7441 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7595 YY= 2.7644 ZZ= -3.5239 XY= -0.7441 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= -0.0002 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0001 XXZ= 0.0000 XZZ= -0.0001 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -698.1011 YYYY= -303.9276 ZZZZ= -56.7006 XXXY= -135.3269 XXXZ= 0.0000 YYYX= -138.1300 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -168.7384 XXZZ= -153.6986 YYZZ= -68.6474 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -59.9079 N-N= 2.171823264500D+02 E-N=-9.725107745945D+02 KE= 2.312756990011D+02 Symmetry A' KE= 2.234591372994D+02 Symmetry A" KE= 7.816561701743D+00 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|16-Mar-2011|0||# opt hf/3-21g geom=connectivity||Anti4_OPT1||0,1|C,-4.5699755125,-2.0397011414,0.00 00000017|H,-4.1709127968,-3.0351933789,0.0000000017|H,-5.6406187891,-1 .9627997146,0.0000000017|C,-3.8102011707,-0.964588485,0.0000000017|H,- 4.2820351895,0.0032939624,0.0000000017|C,-2.2969391869,-0.9153261861,0 .0000000017|H,-1.9740174821,-0.3524886312,-0.8717782088|H,-1.974017482 1,-0.3524886312,0.8717782123|C,-1.6083523959,-2.2868993175,0.000000001 7|H,-1.9312926055,-2.8497328958,-0.8717740868|H,-1.9312926055,-2.84973 28958,0.8717740903|C,-0.095076468,-2.2376580903,0.0000000017|H,0.37674 2173,-3.2055469805,0.0000000017|C,0.6647256299,-1.1625594654,0.0000000 017|H,0.2656842645,-0.1670593115,0.0000000017|H,1.7353675263,-1.239478 708,0.0000000017||Version=IA32W-G03RevE.01|State=1-A'|HF=-231.6890706| RMSD=3.537e-009|RMSF=1.643e-005|Thermal=0.|Dipole=-0.0000063,0.0000051 ,0.|PG=CS [SG(C6H6),X(H4)]||@ TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 16 12:35:11 2011.