Entering Link 1 = C:\G03W\l1.exe PID= 2976. 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 20-Mar-2011 ****************************************** %mem=500MB %chk=H:\COMP_MODULE_3\CONFORMERS\Anti_1_HF_OPTFREQ_kga08.chk ------------------------------------- # opt freq 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; ----------------------- Anti_1_HF_OPTFREQ_kga08 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.29607 -4.02334 -2.21928 C -0.45643 -3.77513 -3.52664 C -1.41502 -3.97614 -1.20856 C -1.18771 -2.84771 -0.19211 C -2.2877 -2.81199 0.83897 C -3.07942 -1.75239 1.05575 H 0.71043 -4.271 -1.83986 H 0.39719 -3.81881 -4.22096 H -1.44116 -3.51911 -3.94589 H -2.3948 -3.82352 -1.71868 H -1.46109 -4.96385 -0.69161 H -0.2193 -2.99965 0.34043 H -1.12286 -1.8727 -0.72904 H -2.43393 -3.72195 1.44554 H -3.86691 -1.78138 1.82486 H -2.96865 -0.82363 0.47616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3403 estimate D2E/DX2 ! ! R2 R(1,3) 1.5086 estimate D2E/DX2 ! ! R3 R(1,7) 1.1038 estimate D2E/DX2 ! ! R4 R(2,8) 1.1012 estimate D2E/DX2 ! ! R5 R(2,9) 1.1005 estimate D2E/DX2 ! ! R6 R(3,4) 1.5356 estimate D2E/DX2 ! ! R7 R(3,10) 1.1151 estimate D2E/DX2 ! ! R8 R(3,11) 1.1158 estimate D2E/DX2 ! ! R9 R(4,5) 1.5081 estimate D2E/DX2 ! ! R10 R(4,12) 1.1156 estimate D2E/DX2 ! ! R11 R(4,13) 1.115 estimate D2E/DX2 ! ! R12 R(5,6) 1.3404 estimate D2E/DX2 ! ! R13 R(5,14) 1.1033 estimate D2E/DX2 ! ! R14 R(6,15) 1.1011 estimate D2E/DX2 ! ! R15 R(6,16) 1.1004 estimate D2E/DX2 ! ! A1 A(2,1,3) 123.9835 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.0741 estimate D2E/DX2 ! ! A3 A(3,1,7) 116.9405 estimate D2E/DX2 ! ! A4 A(1,2,8) 120.991 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.4495 estimate D2E/DX2 ! ! A6 A(8,2,9) 117.5594 estimate D2E/DX2 ! ! A7 A(1,3,4) 110.8951 estimate D2E/DX2 ! ! A8 A(1,3,10) 110.4568 estimate D2E/DX2 ! ! A9 A(1,3,11) 108.2605 estimate D2E/DX2 ! ! A10 A(4,3,10) 109.4071 estimate D2E/DX2 ! ! A11 A(4,3,11) 110.4829 estimate D2E/DX2 ! ! A12 A(10,3,11) 107.2677 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.2218 estimate D2E/DX2 ! ! A14 A(3,4,12) 110.1442 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.4174 estimate D2E/DX2 ! ! A16 A(5,4,12) 108.0606 estimate D2E/DX2 ! ! A17 A(5,4,13) 110.5456 estimate D2E/DX2 ! ! A18 A(12,4,13) 107.3673 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.0647 estimate D2E/DX2 ! ! A20 A(4,5,14) 116.936 estimate D2E/DX2 ! ! A21 A(6,5,14) 118.999 estimate D2E/DX2 ! ! A22 A(5,6,15) 120.969 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.5072 estimate D2E/DX2 ! ! A24 A(15,6,16) 117.5238 estimate D2E/DX2 ! ! D1 D(3,1,2,8) 179.7013 estimate D2E/DX2 ! ! D2 D(3,1,2,9) -0.1845 estimate D2E/DX2 ! ! D3 D(7,1,2,8) 0.2218 estimate D2E/DX2 ! ! D4 D(7,1,2,9) -179.664 estimate D2E/DX2 ! ! D5 D(2,1,3,4) -115.041 estimate D2E/DX2 ! ! D6 D(2,1,3,10) 6.4266 estimate D2E/DX2 ! ! D7 D(2,1,3,11) 123.6007 estimate D2E/DX2 ! ! D8 D(7,1,3,4) 64.4487 estimate D2E/DX2 ! ! D9 D(7,1,3,10) -174.0837 estimate D2E/DX2 ! ! D10 D(7,1,3,11) -56.9095 estimate D2E/DX2 ! ! D11 D(1,3,4,5) -178.8261 estimate D2E/DX2 ! ! D12 D(1,3,4,12) -59.045 estimate D2E/DX2 ! ! D13 D(1,3,4,13) 58.7575 estimate D2E/DX2 ! ! D14 D(10,3,4,5) 59.0918 estimate D2E/DX2 ! ! D15 D(10,3,4,12) 178.8729 estimate D2E/DX2 ! ! D16 D(10,3,4,13) -63.3246 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -58.784 estimate D2E/DX2 ! ! D18 D(11,3,4,12) 60.9971 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 178.7996 estimate D2E/DX2 ! ! D20 D(3,4,5,6) -121.0033 estimate D2E/DX2 ! ! D21 D(3,4,5,14) 59.1833 estimate D2E/DX2 ! ! D22 D(12,4,5,6) 117.9853 estimate D2E/DX2 ! ! D23 D(12,4,5,14) -61.8281 estimate D2E/DX2 ! ! D24 D(13,4,5,6) 0.7589 estimate D2E/DX2 ! ! D25 D(13,4,5,14) -179.0546 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -179.8667 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 0.0833 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -0.0569 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 179.8931 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296068 -4.023341 -2.219282 2 6 0 -0.456431 -3.775125 -3.526637 3 6 0 -1.415023 -3.976143 -1.208563 4 6 0 -1.187710 -2.847711 -0.192111 5 6 0 -2.287704 -2.811987 0.838973 6 6 0 -3.079421 -1.752386 1.055746 7 1 0 0.710427 -4.270997 -1.839858 8 1 0 0.397187 -3.818811 -4.220957 9 1 0 -1.441163 -3.519111 -3.945886 10 1 0 -2.394799 -3.823519 -1.718678 11 1 0 -1.461085 -4.963854 -0.691607 12 1 0 -0.219300 -2.999654 0.340425 13 1 0 -1.122858 -1.872699 -0.729040 14 1 0 -2.433926 -3.721947 1.445539 15 1 0 -3.866909 -1.781375 1.824861 16 1 0 -2.968654 -0.823632 0.476157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340337 0.000000 3 C 1.508589 2.516500 0.000000 4 C 2.507300 3.537503 1.535645 0.000000 5 C 3.845376 4.831123 2.511819 1.508110 0.000000 6 C 4.861080 5.654183 3.583631 2.517033 1.340358 7 H 1.103779 2.110135 2.236741 2.888553 4.277106 8 H 2.128177 1.101205 3.519002 4.436951 5.815946 9 H 2.132288 1.100459 2.775338 3.821759 4.910349 10 H 2.166842 2.651099 1.115111 2.177079 2.752498 11 H 2.139070 3.234162 1.115768 2.191413 2.767039 12 H 2.757885 3.951171 2.186927 1.115571 2.135899 13 H 2.744023 3.448173 2.177103 1.114965 2.167439 14 H 4.253491 5.351247 2.854301 2.235898 1.103327 15 H 5.842295 6.651686 4.475535 3.518999 2.127916 16 H 4.964498 5.571798 3.897483 2.777632 2.132811 6 7 8 9 10 6 C 0.000000 7 H 5.393595 0.000000 8 H 6.648346 2.443813 0.000000 9 H 5.551714 3.103228 1.882821 0.000000 10 H 3.529267 3.139642 3.749214 2.441832 0.000000 11 H 3.998222 2.552253 4.149772 3.560619 1.796402 12 H 3.201196 2.689673 4.675177 4.487232 3.106679 13 H 2.651052 3.216626 4.276841 3.627684 2.530398 14 H 2.108974 4.580638 6.335121 5.485817 3.166089 15 H 1.101143 6.370274 7.673694 6.496575 4.346738 16 H 1.100353 5.548323 6.508676 5.399380 3.761108 11 12 13 14 15 11 H 0.000000 12 H 2.542676 0.000000 13 H 3.109829 1.797276 0.000000 14 H 2.656341 2.578285 3.141244 0.000000 15 H 4.716860 4.122233 3.749742 2.441955 0.000000 16 H 4.558275 3.508909 2.441312 3.102558 1.882322 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.924110 -0.340872 0.137297 2 6 0 2.815589 0.643263 -0.045039 3 6 0 0.564489 -0.378598 -0.515274 4 6 0 -0.550496 -0.276578 0.535728 5 6 0 -1.913543 -0.342282 -0.106286 6 6 0 -2.838414 0.622562 -0.005041 7 1 0 2.179947 -1.178721 0.808776 8 1 0 3.793601 0.623270 0.460675 9 1 0 2.599174 1.499682 -0.701333 10 1 0 0.460547 0.455618 -1.247907 11 1 0 0.476960 -1.333391 -1.085929 12 1 0 -0.470247 -1.117924 1.263874 13 1 0 -0.433477 0.672319 1.109354 14 1 0 -2.148242 -1.249149 -0.689243 15 1 0 -3.819798 0.520277 -0.493854 16 1 0 -2.648876 1.543049 0.567283 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0018237 1.4193517 1.3729443 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6472150788 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.685272980 A.U. after 11 cycles Convg = 0.6628D-08 -V/T = 2.0040 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 -- -11.17999 -11.17970 -11.17629 -11.17600 -11.16730 Alpha occ. eigenvalues -- -11.16704 -1.09613 -1.04547 -0.96901 -0.85813 Alpha occ. eigenvalues -- -0.75175 -0.74606 -0.65201 -0.62424 -0.59550 Alpha occ. eigenvalues -- -0.59132 -0.54398 -0.51293 -0.50229 -0.47738 Alpha occ. eigenvalues -- -0.46279 -0.36712 -0.34833 Alpha virt. eigenvalues -- 0.17907 0.19018 0.27392 0.28814 0.29509 Alpha virt. eigenvalues -- 0.29674 0.32597 0.34906 0.35133 0.36013 Alpha virt. eigenvalues -- 0.37776 0.38629 0.44389 0.50861 0.52439 Alpha virt. eigenvalues -- 0.59312 0.59821 0.87787 0.90424 0.95122 Alpha virt. eigenvalues -- 0.96542 0.97730 1.00017 1.01482 1.01917 Alpha virt. eigenvalues -- 1.08476 1.10367 1.10633 1.10977 1.12931 Alpha virt. eigenvalues -- 1.16422 1.18017 1.26183 1.29909 1.31886 Alpha virt. eigenvalues -- 1.34510 1.36320 1.36581 1.38658 1.38905 Alpha virt. eigenvalues -- 1.42321 1.45404 1.61100 1.64501 1.73174 Alpha virt. eigenvalues -- 1.73568 1.79361 1.98744 2.13116 2.22105 Alpha virt. eigenvalues -- 2.52170 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280913 0.538798 0.266980 -0.087133 0.004923 -0.000047 2 C 0.538798 5.203050 -0.079436 0.000919 -0.000039 0.000000 3 C 0.266980 -0.079436 5.474137 0.221999 -0.084879 0.001222 4 C -0.087133 0.000919 0.221999 5.475507 0.264539 -0.078324 5 C 0.004923 -0.000039 -0.084879 0.264539 5.280325 0.540197 6 C -0.000047 0.000000 0.001222 -0.078324 0.540197 5.201770 7 H 0.394700 -0.038821 -0.038019 0.000085 -0.000059 0.000000 8 H -0.050073 0.392113 0.002464 -0.000069 0.000000 0.000000 9 H -0.052894 0.396163 -0.001377 0.000066 -0.000002 0.000000 10 H -0.045685 0.001417 0.389060 -0.043090 0.000106 0.000656 11 H -0.049753 0.000922 0.384828 -0.047468 0.000362 0.000144 12 H 0.000380 0.000173 -0.048315 0.384320 -0.050857 0.000441 13 H 0.000072 0.000900 -0.042861 0.389102 -0.045636 0.001513 14 H -0.000056 0.000000 -0.000228 -0.038165 0.394577 -0.038767 15 H 0.000000 0.000000 -0.000068 0.002473 -0.050220 0.392173 16 H -0.000002 0.000000 0.000046 -0.001333 -0.052814 0.396144 7 8 9 10 11 12 1 C 0.394700 -0.050073 -0.052894 -0.045685 -0.049753 0.000380 2 C -0.038821 0.392113 0.396163 0.001417 0.000922 0.000173 3 C -0.038019 0.002464 -0.001377 0.389060 0.384828 -0.048315 4 C 0.000085 -0.000069 0.000066 -0.043090 -0.047468 0.384320 5 C -0.000059 0.000000 -0.000002 0.000106 0.000362 -0.050857 6 C 0.000000 0.000000 0.000000 0.000656 0.000144 0.000441 7 H 0.461233 -0.001797 0.002014 0.001875 -0.000525 0.001353 8 H -0.001797 0.471216 -0.019885 0.000066 -0.000062 0.000001 9 H 0.002014 -0.019885 0.470170 0.002151 0.000049 0.000002 10 H 0.001875 0.000066 0.002151 0.490986 -0.021357 0.002837 11 H -0.000525 -0.000062 0.000049 -0.021357 0.517188 -0.001115 12 H 0.001353 0.000001 0.000002 0.002837 -0.001115 0.517895 13 H 0.000222 -0.000010 0.000061 -0.000863 0.002791 -0.020998 14 H 0.000002 0.000000 0.000000 0.000255 0.001507 -0.000186 15 H 0.000000 0.000000 0.000000 -0.000009 0.000001 -0.000064 16 H 0.000000 0.000000 0.000000 0.000041 0.000002 0.000062 13 14 15 16 1 C 0.000072 -0.000056 0.000000 -0.000002 2 C 0.000900 0.000000 0.000000 0.000000 3 C -0.042861 -0.000228 -0.000068 0.000046 4 C 0.389102 -0.038165 0.002473 -0.001333 5 C -0.045636 0.394577 -0.050220 -0.052814 6 C 0.001513 -0.038767 0.392173 0.396144 7 H 0.000222 0.000002 0.000000 0.000000 8 H -0.000010 0.000000 0.000000 0.000000 9 H 0.000061 0.000000 0.000000 0.000000 10 H -0.000863 0.000255 -0.000009 0.000041 11 H 0.002791 0.001507 0.000001 0.000002 12 H -0.020998 -0.000186 -0.000064 0.000062 13 H 0.489753 0.001876 0.000067 0.002158 14 H 0.001876 0.461434 -0.001812 0.002017 15 H 0.000067 -0.001812 0.471590 -0.019945 16 H 0.002158 0.002017 -0.019945 0.470304 Mulliken atomic charges: 1 1 C -0.201124 2 C -0.416159 3 C -0.445555 4 C -0.443426 5 C -0.200522 6 C -0.417122 7 H 0.217738 8 H 0.206037 9 H 0.203482 10 H 0.221554 11 H 0.212488 12 H 0.214071 13 H 0.221854 14 H 0.217548 15 H 0.205814 16 H 0.203322 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016615 2 C -0.006640 3 C -0.011513 4 C -0.007501 5 C 0.017026 6 C -0.007987 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 900.8183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0058 Y= -0.2339 Z= 0.0245 Tot= 0.2353 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6264 YY= -37.5518 ZZ= -40.6978 XY= 0.1162 XZ= 1.8851 YZ= -0.1191 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3344 YY= 1.7402 ZZ= -1.4058 XY= 0.1162 XZ= 1.8851 YZ= -0.1191 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4343 YYY= -0.3419 ZZZ= 0.0949 XYY= -0.4011 XXY= 4.6707 XXZ= 0.1186 XZZ= 0.6116 YZZ= -0.7666 YYZ= -0.0307 XYZ= -5.6545 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -996.8092 YYYY= -125.6663 ZZZZ= -97.6778 XXXY= 2.5801 XXXZ= 43.6091 YYYX= -0.4119 YYYZ= 0.3950 ZZZX= 1.1451 ZZZY= -1.0024 XXYY= -188.9731 XXZZ= -199.5418 YYZZ= -34.1907 XXYZ= -0.2607 YYXZ= -2.5937 ZZXY= 0.3167 N-N= 2.116472150788D+02 E-N=-9.610521679485D+02 KE= 2.307686637177D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008973610 0.001359531 -0.028498320 2 6 0.005150388 -0.002476026 0.012757830 3 6 -0.010952533 -0.017413253 -0.006546706 4 6 0.012968908 0.014157093 0.008747379 5 6 -0.021286084 0.015915099 0.014524308 6 6 0.005850667 -0.012623657 -0.000071519 7 1 -0.017762692 0.004178845 -0.004831282 8 1 -0.016507135 0.001507825 0.010933104 9 1 0.017149544 -0.004700000 0.005977654 10 1 0.018386697 -0.002469945 0.008952689 11 1 -0.000822081 0.017819389 -0.005440649 12 1 -0.013968804 0.001303453 -0.011615112 13 1 -0.001721152 -0.017984325 0.010117340 14 1 0.003724170 0.014325971 -0.011167098 15 1 0.013501435 0.002389664 -0.014283792 16 1 -0.002684939 -0.015289665 0.010444177 ------------------------------------------------------------------- Cartesian Forces: Max 0.028498320 RMS 0.011931326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030681276 RMS 0.009202589 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 --- 0.00294 0.00652 0.00659 0.01564 0.01567 Eigenvalues --- 0.02878 0.02878 0.02878 0.02878 0.04225 Eigenvalues --- 0.04252 0.05401 0.05408 0.09125 0.09166 Eigenvalues --- 0.12651 0.12684 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21922 0.21935 Eigenvalues --- 0.22000 0.22000 0.28908 0.31493 0.31541 Eigenvalues --- 0.31997 0.32017 0.32065 0.32080 0.33268 Eigenvalues --- 0.33317 0.33549 0.33556 0.33631 0.33643 Eigenvalues --- 0.57125 0.571291000.000001000.000001000.00000 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=-1.50432699D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02805878 RMS(Int)= 0.00023559 Iteration 2 RMS(Cart)= 0.00030372 RMS(Int)= 0.00009403 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53287 -0.03068 0.00000 -0.05233 -0.05233 2.48054 R2 2.85082 0.00023 0.00000 0.00071 0.00071 2.85153 R3 2.08584 -0.01880 0.00000 -0.05405 -0.05405 2.03179 R4 2.08098 -0.01975 0.00000 -0.05634 -0.05634 2.02464 R5 2.07957 -0.01872 0.00000 -0.05327 -0.05327 2.02630 R6 2.90195 0.00551 0.00000 0.01811 0.01811 2.92006 R7 2.10725 -0.02059 0.00000 -0.06133 -0.06133 2.04592 R8 2.10850 -0.01826 0.00000 -0.05451 -0.05451 2.05399 R9 2.84992 0.00039 0.00000 0.00117 0.00117 2.85108 R10 2.10812 -0.01785 0.00000 -0.05324 -0.05324 2.05488 R11 2.10698 -0.02070 0.00000 -0.06163 -0.06163 2.04534 R12 2.53291 -0.03065 0.00000 -0.05229 -0.05229 2.48062 R13 2.08499 -0.01845 0.00000 -0.05298 -0.05298 2.03201 R14 2.08086 -0.01970 0.00000 -0.05618 -0.05618 2.02468 R15 2.07937 -0.01868 0.00000 -0.05314 -0.05314 2.02623 A1 2.16392 0.00357 0.00000 0.01516 0.01515 2.17907 A2 2.07824 0.00003 0.00000 0.00278 0.00277 2.08100 A3 2.04100 -0.00360 0.00000 -0.01800 -0.01801 2.02299 A4 2.11169 0.00202 0.00000 0.01156 0.01156 2.12325 A5 2.11969 0.00022 0.00000 0.00127 0.00127 2.12096 A6 2.05180 -0.00225 0.00000 -0.01283 -0.01283 2.03897 A7 1.93548 0.00445 0.00000 0.02064 0.02068 1.95616 A8 1.92783 -0.00218 0.00000 -0.00922 -0.00917 1.91867 A9 1.88950 0.00154 0.00000 0.02049 0.02069 1.91019 A10 1.90951 -0.00062 0.00000 -0.00442 -0.00449 1.90502 A11 1.92829 -0.00424 0.00000 -0.02749 -0.02771 1.90058 A12 1.87217 0.00088 0.00000 -0.00081 -0.00099 1.87118 A13 1.94119 0.00388 0.00000 0.01831 0.01832 1.95951 A14 1.92238 -0.00357 0.00000 -0.02156 -0.02182 1.90056 A15 1.90969 -0.00070 0.00000 -0.00670 -0.00675 1.90295 A16 1.88601 0.00166 0.00000 0.02235 0.02248 1.90850 A17 1.92939 -0.00202 0.00000 -0.01043 -0.01034 1.91904 A18 1.87391 0.00062 0.00000 -0.00267 -0.00282 1.87109 A19 2.16534 0.00356 0.00000 0.01514 0.01512 2.18046 A20 2.04092 -0.00371 0.00000 -0.01861 -0.01863 2.02229 A21 2.07693 0.00016 0.00000 0.00351 0.00349 2.08041 A22 2.11131 0.00204 0.00000 0.01167 0.01167 2.12297 A23 2.12070 0.00014 0.00000 0.00078 0.00078 2.12148 A24 2.05118 -0.00218 0.00000 -0.01244 -0.01244 2.03874 D1 3.13638 -0.00035 0.00000 -0.00920 -0.00923 3.12715 D2 -0.00322 -0.00054 0.00000 -0.01348 -0.01351 -0.01673 D3 0.00387 -0.00007 0.00000 -0.00046 -0.00043 0.00344 D4 -3.13573 -0.00026 0.00000 -0.00474 -0.00471 -3.14044 D5 -2.00784 -0.00067 0.00000 -0.00143 -0.00132 -2.00917 D6 0.11216 0.00008 0.00000 0.00060 0.00059 0.11276 D7 2.15724 0.00082 0.00000 0.00650 0.00634 2.16358 D8 1.12484 -0.00092 0.00000 -0.00991 -0.00976 1.11508 D9 -3.03833 -0.00018 0.00000 -0.00787 -0.00784 -3.04618 D10 -0.99326 0.00056 0.00000 -0.00197 -0.00209 -0.99535 D11 -3.12110 -0.00152 0.00000 -0.01061 -0.01046 -3.13157 D12 -1.03053 0.00071 0.00000 0.01501 0.01496 -1.01557 D13 1.02551 -0.00107 0.00000 -0.00504 -0.00488 1.02063 D14 1.03135 -0.00130 0.00000 -0.00960 -0.00947 1.02188 D15 3.12192 0.00093 0.00000 0.01602 0.01596 3.13788 D16 -1.10522 -0.00085 0.00000 -0.00402 -0.00388 -1.10911 D17 -1.02597 0.00053 0.00000 0.01048 0.01039 -1.01559 D18 1.06460 0.00276 0.00000 0.03609 0.03581 1.10041 D19 3.12064 0.00098 0.00000 0.01605 0.01597 3.13661 D20 -2.11191 -0.00009 0.00000 0.01424 0.01435 -2.09756 D21 1.03294 -0.00046 0.00000 0.00219 0.00235 1.03529 D22 2.05923 0.00086 0.00000 0.01513 0.01495 2.07419 D23 -1.07910 0.00049 0.00000 0.00308 0.00296 -1.07615 D24 0.01324 0.00027 0.00000 0.01102 0.01101 0.02425 D25 -3.12509 -0.00010 0.00000 -0.00103 -0.00099 -3.12608 D26 -3.13927 -0.00027 0.00000 -0.00794 -0.00798 3.13594 D27 0.00145 -0.00023 0.00000 -0.00719 -0.00723 -0.00577 D28 -0.00099 0.00011 0.00000 0.00431 0.00435 0.00336 D29 3.13973 0.00014 0.00000 0.00506 0.00510 -3.13836 Item Value Threshold Converged? Maximum Force 0.030681 0.000450 NO RMS Force 0.009203 0.000300 NO Maximum Displacement 0.079548 0.001800 NO RMS Displacement 0.028107 0.001200 NO Predicted change in Energy=-7.859913D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300468 -4.023909 -2.239612 2 6 0 -0.448283 -3.784674 -3.521782 3 6 0 -1.410445 -3.970101 -1.218814 4 6 0 -1.193165 -2.843951 -0.183289 5 6 0 -2.293544 -2.795115 0.847750 6 6 0 -3.076796 -1.763900 1.062847 7 1 0 0.676326 -4.263181 -1.859317 8 1 0 0.379854 -3.824809 -4.200352 9 1 0 -1.405223 -3.541606 -3.940047 10 1 0 -2.360812 -3.818121 -1.714645 11 1 0 -1.468544 -4.921759 -0.696920 12 1 0 -0.239627 -3.002689 0.314702 13 1 0 -1.129930 -1.895658 -0.701192 14 1 0 -2.429887 -3.688098 1.431055 15 1 0 -3.846824 -1.788671 1.807411 16 1 0 -2.976070 -0.856051 0.501287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.312647 0.000000 3 C 1.508965 2.502759 0.000000 4 C 2.533313 3.547583 1.545230 0.000000 5 C 3.874802 4.845310 2.535969 1.508728 0.000000 6 C 4.870511 5.657865 3.584693 2.503484 1.312690 7 H 1.075175 2.063372 2.202443 2.884143 4.278266 8 H 2.084941 1.071391 3.480783 4.424168 5.804366 9 H 2.084366 1.072270 2.754768 3.826869 4.926395 10 H 2.136108 2.631469 1.082655 2.158114 2.759880 11 H 2.133175 3.211501 1.086923 2.157994 2.754859 12 H 2.751565 3.920924 2.158326 1.087396 2.132089 13 H 2.753941 3.462477 2.156370 1.082350 2.135941 14 H 4.256875 5.335417 2.853172 2.201856 1.075292 15 H 5.826777 6.628304 4.455627 3.481150 2.084840 16 H 4.970583 5.581363 3.886802 2.756653 2.084669 6 7 8 9 10 6 C 0.000000 7 H 5.373209 0.000000 8 H 6.625484 2.400106 0.000000 9 H 5.566269 3.030340 1.826051 0.000000 10 H 3.528020 3.072981 3.700004 2.437627 0.000000 11 H 3.956682 2.526927 4.110220 3.525154 1.746403 12 H 3.184941 2.674728 4.630912 4.444315 3.046737 13 H 2.630491 3.195150 4.271439 3.643503 2.497603 14 H 2.063154 4.561340 6.294924 5.469930 3.149143 15 H 1.071416 6.326688 7.622590 6.485945 4.328023 16 H 1.072233 5.524580 6.494702 5.422657 3.750034 11 12 13 14 15 11 H 0.000000 12 H 2.493280 0.000000 13 H 3.044990 1.746482 0.000000 14 H 2.640905 2.552110 3.073956 0.000000 15 H 4.663061 4.088263 3.699466 2.399412 0.000000 16 H 4.498701 3.482957 2.436179 3.030391 1.825911 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.938448 -0.330556 0.128893 2 6 0 2.819429 0.628570 -0.035405 3 6 0 0.573228 -0.366629 -0.512862 4 6 0 -0.562130 -0.281702 0.531879 5 6 0 -1.929340 -0.331375 -0.104147 6 6 0 -2.838335 0.610636 -0.006688 7 1 0 2.175449 -1.156048 0.775727 8 1 0 3.770928 0.608364 0.456652 9 1 0 2.621074 1.469156 -0.670884 10 1 0 0.473051 0.452555 -1.213608 11 1 0 0.463289 -1.288548 -1.078001 12 1 0 -0.459800 -1.108192 1.231073 13 1 0 -0.451801 0.633301 1.099398 14 1 0 -2.146542 -1.212237 -0.681345 15 1 0 -3.792721 0.522390 -0.485533 16 1 0 -2.660725 1.505595 0.556507 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4955007 1.4144226 1.3711153 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3501372342 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692369140 A.U. after 10 cycles Convg = 0.9508D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001192865 0.000222553 0.004559348 2 6 -0.001091484 0.000538945 -0.002027061 3 6 -0.002190586 -0.003632585 -0.001330722 4 6 0.002699669 0.002868633 0.001726175 5 6 0.001792954 -0.004172954 -0.000863810 6 6 -0.001156205 0.001991159 -0.000556622 7 1 0.000968732 -0.000419690 0.001628277 8 1 0.000582920 0.000044544 -0.001521967 9 1 -0.001150000 0.000506163 -0.001665516 10 1 -0.000883176 0.000728908 -0.000512679 11 1 0.000290961 -0.000135118 0.000430101 12 1 0.000054382 -0.000601662 -0.000022332 13 1 -0.000192882 0.001083537 -0.000722634 14 1 0.000822179 -0.001713989 0.000411754 15 1 -0.001150341 0.000742434 0.000845190 16 1 -0.000589988 0.001949124 -0.000377502 ------------------------------------------------------------------- Cartesian Forces: Max 0.004559348 RMS 0.001571214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005478836 RMS 0.001283200 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= 9.03D-01 RLast= 2.13D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00294 0.00652 0.00658 0.01576 0.01580 Eigenvalues --- 0.02878 0.02878 0.02878 0.02879 0.04131 Eigenvalues --- 0.04145 0.05439 0.05465 0.09226 0.09268 Eigenvalues --- 0.12781 0.12800 0.15786 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.21951 0.21963 Eigenvalues --- 0.22000 0.22245 0.28688 0.31488 0.31540 Eigenvalues --- 0.31931 0.32006 0.32071 0.32264 0.33288 Eigenvalues --- 0.33386 0.33552 0.33582 0.33638 0.35521 Eigenvalues --- 0.57127 0.611901000.000001000.000001000.00000 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=-2.94945333D-04. Quartic linear search produced a step of -0.07286. Iteration 1 RMS(Cart)= 0.03304785 RMS(Int)= 0.00036198 Iteration 2 RMS(Cart)= 0.00064642 RMS(Int)= 0.00001372 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00001372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48054 0.00548 0.00381 0.00405 0.00786 2.48840 R2 2.85153 -0.00032 -0.00005 -0.00087 -0.00092 2.85061 R3 2.03179 0.00155 0.00394 -0.00089 0.00305 2.03484 R4 2.02464 0.00141 0.00410 -0.00152 0.00259 2.02722 R5 2.02630 0.00179 0.00388 -0.00019 0.00369 2.02999 R6 2.92006 0.00218 -0.00132 0.00875 0.00743 2.92749 R7 2.04592 0.00111 0.00447 -0.00271 0.00176 2.04768 R8 2.05399 0.00031 0.00397 -0.00437 -0.00040 2.05359 R9 2.85108 -0.00020 -0.00009 -0.00048 -0.00057 2.85051 R10 2.05488 0.00013 0.00388 -0.00478 -0.00090 2.05398 R11 2.04534 0.00128 0.00449 -0.00225 0.00224 2.04759 R12 2.48062 0.00539 0.00381 0.00391 0.00772 2.48834 R13 2.03201 0.00154 0.00386 -0.00081 0.00305 2.03506 R14 2.02468 0.00140 0.00409 -0.00155 0.00255 2.02723 R15 2.02623 0.00179 0.00387 -0.00017 0.00370 2.02992 A1 2.17907 -0.00059 -0.00110 -0.00095 -0.00205 2.17701 A2 2.08100 0.00148 -0.00020 0.00845 0.00824 2.08925 A3 2.02299 -0.00089 0.00131 -0.00748 -0.00617 2.01682 A4 2.12325 0.00037 -0.00084 0.00335 0.00251 2.12576 A5 2.12096 0.00090 -0.00009 0.00534 0.00525 2.12621 A6 2.03897 -0.00127 0.00093 -0.00870 -0.00776 2.03121 A7 1.95616 -0.00234 -0.00151 -0.00953 -0.01105 1.94511 A8 1.91867 0.00095 0.00067 0.00419 0.00485 1.92351 A9 1.91019 0.00063 -0.00151 0.00323 0.00167 1.91186 A10 1.90502 0.00041 0.00033 0.00037 0.00071 1.90573 A11 1.90058 0.00045 0.00202 -0.00356 -0.00154 1.89904 A12 1.87118 0.00000 0.00007 0.00591 0.00598 1.87716 A13 1.95951 -0.00250 -0.00134 -0.01033 -0.01168 1.94783 A14 1.90056 0.00045 0.00159 -0.00291 -0.00131 1.89925 A15 1.90295 0.00059 0.00049 0.00124 0.00174 1.90469 A16 1.90850 0.00073 -0.00164 0.00404 0.00235 1.91085 A17 1.91904 0.00090 0.00075 0.00345 0.00419 1.92323 A18 1.87109 -0.00007 0.00021 0.00515 0.00536 1.87645 A19 2.18046 -0.00067 -0.00110 -0.00128 -0.00238 2.17807 A20 2.02229 -0.00085 0.00136 -0.00738 -0.00602 2.01627 A21 2.08041 0.00151 -0.00025 0.00863 0.00838 2.08879 A22 2.12297 0.00037 -0.00085 0.00338 0.00253 2.12550 A23 2.12148 0.00086 -0.00006 0.00508 0.00503 2.12650 A24 2.03874 -0.00124 0.00091 -0.00846 -0.00756 2.03118 D1 3.12715 0.00010 0.00067 0.00214 0.00281 3.12997 D2 -0.01673 0.00004 0.00098 -0.00069 0.00030 -0.01643 D3 0.00344 0.00006 0.00003 0.00128 0.00131 0.00474 D4 -3.14044 0.00000 0.00034 -0.00155 -0.00121 3.14153 D5 -2.00917 -0.00010 0.00010 -0.00660 -0.00650 -2.01567 D6 0.11276 -0.00049 -0.00004 -0.00963 -0.00968 0.10308 D7 2.16358 0.00043 -0.00046 0.00193 0.00148 2.16507 D8 1.11508 -0.00004 0.00071 -0.00562 -0.00492 1.11017 D9 -3.04618 -0.00043 0.00057 -0.00865 -0.00810 -3.05428 D10 -0.99535 0.00050 0.00015 0.00290 0.00307 -0.99229 D11 -3.13157 0.00035 0.00076 0.04666 0.04740 -3.08417 D12 -1.01557 -0.00005 -0.00109 0.04305 0.04196 -0.97361 D13 1.02063 0.00045 0.00036 0.04827 0.04861 1.06924 D14 1.02188 0.00041 0.00069 0.04741 0.04808 1.06996 D15 3.13788 0.00002 -0.00116 0.04380 0.04264 -3.10266 D16 -1.10911 0.00051 0.00028 0.04902 0.04929 -1.05982 D17 -1.01559 -0.00007 -0.00076 0.04213 0.04138 -0.97421 D18 1.10041 -0.00047 -0.00261 0.03852 0.03595 1.13636 D19 3.13661 0.00003 -0.00116 0.04375 0.04260 -3.10398 D20 -2.09756 0.00007 -0.00105 0.02531 0.02426 -2.07330 D21 1.03529 0.00007 -0.00017 0.02151 0.02134 1.05663 D22 2.07419 0.00064 -0.00109 0.03298 0.03191 2.10609 D23 -1.07615 0.00064 -0.00022 0.02918 0.02898 -1.04716 D24 0.02425 -0.00024 -0.00080 0.02232 0.02150 0.04575 D25 -3.12608 -0.00024 0.00007 0.01852 0.01858 -3.10750 D26 3.13594 0.00007 0.00058 0.00014 0.00072 3.13666 D27 -0.00577 -0.00005 0.00053 -0.00336 -0.00284 -0.00861 D28 0.00336 0.00009 -0.00032 0.00413 0.00382 0.00718 D29 -3.13836 -0.00003 -0.00037 0.00064 0.00027 -3.13809 Item Value Threshold Converged? Maximum Force 0.005479 0.000450 NO RMS Force 0.001283 0.000300 NO Maximum Displacement 0.107512 0.001800 NO RMS Displacement 0.033210 0.001200 NO Predicted change in Energy=-1.906954D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.306785 -4.032463 -2.231316 2 6 0 -0.432367 -3.795320 -3.520490 3 6 0 -1.431792 -3.954266 -1.229446 4 6 0 -1.191572 -2.826495 -0.194878 5 6 0 -2.273843 -2.796618 0.855431 6 6 0 -3.081309 -1.779614 1.073598 7 1 0 0.657765 -4.289525 -1.827539 8 1 0 0.403570 -3.854632 -4.190195 9 1 0 -1.378043 -3.536277 -3.959292 10 1 0 -2.373023 -3.777879 -1.736524 11 1 0 -1.515754 -4.900977 -0.702538 12 1 0 -0.228114 -2.987404 0.281827 13 1 0 -1.145049 -1.875004 -0.711165 14 1 0 -2.372994 -3.692231 1.445151 15 1 0 -3.838869 -1.812319 1.832448 16 1 0 -3.015257 -0.871269 0.504011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316805 0.000000 3 C 1.508476 2.504595 0.000000 4 C 2.526715 3.546084 1.549162 0.000000 5 C 3.863242 4.851507 2.529013 1.508427 0.000000 6 C 4.867830 5.673236 3.571278 2.505214 1.316774 7 H 1.076788 2.073332 2.199173 2.868115 4.245165 8 H 2.091276 1.072760 3.484899 4.423133 5.809154 9 H 2.092772 1.074222 2.762185 3.835280 4.952888 10 H 2.139853 2.636093 1.083585 2.162783 2.773254 11 H 2.133795 3.215129 1.086712 2.160159 2.725856 12 H 2.722908 3.892565 2.160465 1.086918 2.133173 13 H 2.769147 3.476757 2.161982 1.083537 2.139573 14 H 4.231003 5.332377 2.847453 2.198852 1.076905 15 H 5.823987 6.647593 4.444901 3.485223 2.091103 16 H 4.981062 5.605176 3.875191 2.763545 2.092883 6 7 8 9 10 6 C 0.000000 7 H 5.356950 0.000000 8 H 6.645118 2.415759 0.000000 9 H 5.596155 3.042411 1.824503 0.000000 10 H 3.520158 3.075019 3.706192 2.447254 0.000000 11 H 3.917720 2.522634 4.116113 3.533810 1.750824 12 H 3.197871 2.632438 4.598923 4.428396 3.049464 13 H 2.635067 3.213462 4.291946 3.655741 2.486004 14 H 2.073130 4.500306 6.284330 5.497476 3.182827 15 H 1.072763 6.304900 7.644708 6.524718 4.330091 16 H 1.074190 5.532783 6.528737 5.450120 3.725701 11 12 13 14 15 11 H 0.000000 12 H 2.507739 0.000000 13 H 3.048608 1.750496 0.000000 14 H 2.609309 2.539806 3.075689 0.000000 15 H 4.621993 4.101561 3.705477 2.415131 0.000000 16 H 4.465738 3.506503 2.445775 3.042380 1.824461 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.931632 -0.341212 0.114017 2 6 0 2.830383 0.611766 -0.020353 3 6 0 0.565916 -0.331120 -0.526467 4 6 0 -0.558333 -0.271364 0.537674 5 6 0 -1.925962 -0.341518 -0.094797 6 6 0 -2.842827 0.599669 -0.008662 7 1 0 2.149456 -1.197077 0.730068 8 1 0 3.785203 0.560904 0.466008 9 1 0 2.649024 1.480057 -0.626268 10 1 0 0.471206 0.518150 -1.192745 11 1 0 0.437091 -1.230913 -1.122050 12 1 0 -0.434140 -1.103317 1.226020 13 1 0 -0.457366 0.643171 1.109936 14 1 0 -2.130849 -1.235448 -0.659274 15 1 0 -3.800200 0.500889 -0.482477 16 1 0 -2.674278 1.506258 0.542311 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6576593 1.4118654 1.3710743 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2238443363 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692569014 A.U. after 11 cycles Convg = 0.1644D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176706 0.000179099 -0.001140923 2 6 0.000137792 -0.000371348 0.001316131 3 6 -0.000432719 -0.000874102 -0.000834054 4 6 0.000278364 0.001135013 0.000629085 5 6 -0.000689464 0.000781105 0.000203724 6 6 0.000750630 -0.001076870 -0.000283102 7 1 0.000167585 -0.000012024 0.000049667 8 1 0.000322935 0.000098388 -0.000360002 9 1 -0.000206521 0.000086824 -0.000085913 10 1 -0.000136394 0.000265468 0.000066510 11 1 0.000099709 -0.000183665 0.000200448 12 1 0.000135448 -0.000328659 0.000084682 13 1 0.000017659 0.000063066 -0.000208663 14 1 0.000134079 -0.000014096 0.000260922 15 1 -0.000474451 0.000024926 0.000192843 16 1 0.000072054 0.000226876 -0.000091357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316131 RMS 0.000472085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001151779 RMS 0.000256275 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= 1.05D+00 RLast= 1.51D-01 DXMaxT set to 4.53D-01 Eigenvalues --- 0.00298 0.00594 0.00653 0.01584 0.01587 Eigenvalues --- 0.02875 0.02878 0.02879 0.02898 0.04210 Eigenvalues --- 0.04233 0.05395 0.05467 0.08875 0.09146 Eigenvalues --- 0.12703 0.12743 0.15516 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16187 0.21726 0.21962 Eigenvalues --- 0.22001 0.22350 0.27877 0.31513 0.31610 Eigenvalues --- 0.32006 0.32045 0.32071 0.32271 0.33288 Eigenvalues --- 0.33407 0.33553 0.33621 0.33638 0.34933 Eigenvalues --- 0.57127 0.683251000.000001000.000001000.00000 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=-3.39781670D-05. Quartic linear search produced a step of 0.06013. Iteration 1 RMS(Cart)= 0.01131789 RMS(Int)= 0.00005809 Iteration 2 RMS(Cart)= 0.00009076 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48840 -0.00091 0.00047 -0.00155 -0.00108 2.48732 R2 2.85061 0.00033 -0.00006 0.00108 0.00103 2.85163 R3 2.03484 0.00017 0.00018 0.00049 0.00067 2.03550 R4 2.02722 0.00047 0.00016 0.00140 0.00156 2.02878 R5 2.02999 0.00024 0.00022 0.00072 0.00094 2.03093 R6 2.92749 0.00115 0.00045 0.00460 0.00505 2.93254 R7 2.04768 0.00013 0.00011 0.00029 0.00040 2.04808 R8 2.05359 0.00025 -0.00002 0.00063 0.00060 2.05419 R9 2.85051 0.00034 -0.00003 0.00114 0.00111 2.85162 R10 2.05398 0.00021 -0.00005 0.00047 0.00041 2.05439 R11 2.04759 0.00016 0.00013 0.00039 0.00053 2.04812 R12 2.48834 -0.00088 0.00046 -0.00151 -0.00104 2.48730 R13 2.03506 0.00014 0.00018 0.00039 0.00058 2.03563 R14 2.02723 0.00047 0.00015 0.00140 0.00156 2.02878 R15 2.02992 0.00024 0.00022 0.00074 0.00096 2.03089 A1 2.17701 0.00011 -0.00012 0.00051 0.00038 2.17739 A2 2.08925 -0.00008 0.00050 -0.00009 0.00040 2.08965 A3 2.01682 -0.00004 -0.00037 -0.00046 -0.00083 2.01599 A4 2.12576 0.00015 0.00015 0.00115 0.00129 2.12705 A5 2.12621 -0.00008 0.00032 -0.00033 -0.00001 2.12620 A6 2.03121 -0.00007 -0.00047 -0.00080 -0.00127 2.02994 A7 1.94511 -0.00004 -0.00066 -0.00089 -0.00156 1.94355 A8 1.92351 0.00014 0.00029 0.00122 0.00151 1.92502 A9 1.91186 0.00001 0.00010 0.00057 0.00067 1.91252 A10 1.90573 -0.00020 0.00004 -0.00227 -0.00223 1.90351 A11 1.89904 -0.00001 -0.00009 -0.00044 -0.00053 1.89850 A12 1.87716 0.00010 0.00036 0.00189 0.00225 1.87941 A13 1.94783 -0.00018 -0.00070 -0.00169 -0.00239 1.94544 A14 1.89925 0.00000 -0.00008 -0.00067 -0.00075 1.89850 A15 1.90469 -0.00014 0.00010 -0.00175 -0.00164 1.90304 A16 1.91085 0.00007 0.00014 0.00074 0.00088 1.91173 A17 1.92323 0.00017 0.00025 0.00139 0.00164 1.92487 A18 1.87645 0.00009 0.00032 0.00209 0.00240 1.87886 A19 2.17807 0.00003 -0.00014 0.00011 -0.00003 2.17804 A20 2.01627 0.00001 -0.00036 -0.00023 -0.00059 2.01568 A21 2.08879 -0.00004 0.00050 0.00008 0.00058 2.08937 A22 2.12550 0.00016 0.00015 0.00121 0.00137 2.12687 A23 2.12650 -0.00010 0.00030 -0.00043 -0.00013 2.12637 A24 2.03118 -0.00006 -0.00045 -0.00077 -0.00123 2.02995 D1 3.12997 -0.00011 0.00017 -0.00484 -0.00467 3.12530 D2 -0.01643 0.00000 0.00002 -0.00075 -0.00073 -0.01716 D3 0.00474 -0.00006 0.00008 -0.00153 -0.00145 0.00329 D4 3.14153 0.00005 -0.00007 0.00256 0.00248 -3.13917 D5 -2.01567 0.00008 -0.00039 0.00236 0.00197 -2.01370 D6 0.10308 -0.00011 -0.00058 -0.00028 -0.00087 0.10221 D7 2.16507 0.00011 0.00009 0.00310 0.00320 2.16826 D8 1.11017 0.00003 -0.00030 -0.00083 -0.00112 1.10905 D9 -3.05428 -0.00015 -0.00049 -0.00347 -0.00395 -3.05823 D10 -0.99229 0.00006 0.00018 -0.00008 0.00011 -0.99218 D11 -3.08417 0.00001 0.00285 -0.00258 0.00027 -3.08390 D12 -0.97361 -0.00002 0.00252 -0.00317 -0.00064 -0.97425 D13 1.06924 0.00000 0.00292 -0.00202 0.00090 1.07014 D14 1.06996 0.00000 0.00289 -0.00198 0.00091 1.07087 D15 -3.10266 -0.00004 0.00256 -0.00257 0.00000 -3.10267 D16 -1.05982 -0.00001 0.00296 -0.00143 0.00153 -1.05828 D17 -0.97421 0.00000 0.00249 -0.00272 -0.00023 -0.97444 D18 1.13636 -0.00003 0.00216 -0.00331 -0.00115 1.13521 D19 -3.10398 -0.00001 0.00256 -0.00217 0.00039 -3.10359 D20 -2.07330 0.00018 0.00146 0.02264 0.02410 -2.04920 D21 1.05663 0.00013 0.00128 0.01947 0.02076 1.07739 D22 2.10609 0.00025 0.00192 0.02407 0.02599 2.13208 D23 -1.04716 0.00021 0.00174 0.02090 0.02265 -1.02451 D24 0.04575 0.00000 0.00129 0.02024 0.02153 0.06729 D25 -3.10750 -0.00004 0.00112 0.01708 0.01819 -3.08931 D26 3.13666 -0.00017 0.00004 -0.00700 -0.00696 3.12970 D27 -0.00861 -0.00008 -0.00017 -0.00393 -0.00410 -0.01271 D28 0.00718 -0.00012 0.00023 -0.00371 -0.00348 0.00370 D29 -3.13809 -0.00004 0.00002 -0.00063 -0.00062 -3.13870 Item Value Threshold Converged? Maximum Force 0.001152 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.036465 0.001800 NO RMS Displacement 0.011320 0.001200 NO Predicted change in Energy=-1.768930D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310292 -4.035294 -2.231795 2 6 0 -0.434690 -3.792514 -3.519449 3 6 0 -1.434356 -3.953149 -1.228364 4 6 0 -1.184366 -2.826743 -0.190627 5 6 0 -2.266284 -2.794537 0.860819 6 6 0 -3.085099 -1.784485 1.065223 7 1 0 0.653337 -4.297821 -1.828392 8 1 0 0.401208 -3.850716 -4.190622 9 1 0 -1.379289 -3.525739 -3.957154 10 1 0 -2.375562 -3.767394 -1.732587 11 1 0 -1.522936 -4.900236 -0.702233 12 1 0 -0.221070 -2.995797 0.284079 13 1 0 -1.133768 -1.875201 -0.707027 14 1 0 -2.355941 -3.684460 1.461137 15 1 0 -3.846566 -1.816327 1.821359 16 1 0 -3.027763 -0.881878 0.484714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316233 0.000000 3 C 1.509020 2.504836 0.000000 4 C 2.528036 3.546235 1.551832 0.000000 5 C 3.863889 4.851540 2.529658 1.509014 0.000000 6 C 4.861689 5.663574 3.562106 2.505244 1.316223 7 H 1.077142 2.073357 2.199385 2.867663 4.244514 8 H 2.092201 1.073585 3.486368 4.422954 5.809310 9 H 2.092669 1.074719 2.762608 3.835794 4.953209 10 H 2.141569 2.638274 1.083796 2.163657 2.772029 11 H 2.134992 3.216836 1.087031 2.162347 2.725741 12 H 2.723625 3.891942 2.162422 1.087136 2.134487 13 H 2.769301 3.474841 2.163333 1.083817 2.141474 14 H 4.236214 5.339393 2.855684 2.199226 1.077211 15 H 5.818686 6.638557 4.436843 3.486594 2.092086 16 H 4.970724 5.588305 3.860866 2.763458 2.092742 6 7 8 9 10 6 C 0.000000 7 H 5.354042 0.000000 8 H 6.636833 2.417355 0.000000 9 H 5.582654 3.042911 1.824907 0.000000 10 H 3.501873 3.076485 3.709357 2.449420 0.000000 11 H 3.907960 2.523351 4.119792 3.536155 1.752693 12 H 3.206264 2.631042 4.597941 4.428359 3.050269 13 H 2.637573 3.212521 4.288852 3.653476 2.484797 14 H 2.073240 4.500329 6.290619 5.507896 3.194861 15 H 1.073586 6.302985 7.637162 6.511587 4.312893 16 H 1.074699 5.528980 6.513878 5.425649 3.697025 11 12 13 14 15 11 H 0.000000 12 H 2.508895 0.000000 13 H 3.049969 1.752439 0.000000 14 H 2.617666 2.533259 3.077021 0.000000 15 H 4.612837 4.110791 3.708837 2.416949 0.000000 16 H 4.452027 3.519437 2.448296 3.042895 1.824897 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.931225 -0.343666 0.103670 2 6 0 2.827910 0.612959 -0.011626 3 6 0 0.563136 -0.321636 -0.532717 4 6 0 -0.558299 -0.284738 0.539293 5 6 0 -1.927714 -0.343619 -0.091863 6 6 0 -2.835656 0.605449 -0.006104 7 1 0 2.150438 -1.211931 0.702250 8 1 0 3.783592 0.555661 0.474148 9 1 0 2.643859 1.494490 -0.598183 10 1 0 0.463209 0.542327 -1.179398 11 1 0 0.432150 -1.209766 -1.145664 12 1 0 -0.430061 -1.131352 1.209118 13 1 0 -0.454589 0.619056 1.128410 14 1 0 -2.139475 -1.235549 -0.657550 15 1 0 -3.793158 0.518531 -0.483829 16 1 0 -2.659582 1.510046 0.546779 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5680996 1.4148688 1.3730050 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2067573920 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692591817 A.U. after 10 cycles Convg = 0.7236D-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 -0.000069853 0.000125389 -0.000100168 2 6 0.000123765 0.000125245 0.000025379 3 6 -0.000041339 -0.000172534 -0.000189735 4 6 0.000031150 0.000254380 0.000187125 5 6 -0.000055797 0.000056957 -0.000038921 6 6 -0.000197854 -0.000152203 -0.000113064 7 1 -0.000066115 -0.000035779 -0.000095559 8 1 -0.000105656 -0.000065739 0.000110622 9 1 0.000058379 -0.000087346 0.000074248 10 1 0.000074878 -0.000002896 0.000078764 11 1 -0.000005510 0.000074802 -0.000010416 12 1 -0.000062007 -0.000092160 -0.000071923 13 1 0.000040849 -0.000104963 0.000072596 14 1 0.000064794 0.000167247 0.000071924 15 1 0.000134361 -0.000012524 -0.000073477 16 1 0.000075955 -0.000077876 0.000072603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254380 RMS 0.000102424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000218049 RMS 0.000071518 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.29D+00 RLast= 5.68D-02 DXMaxT set to 4.53D-01 Eigenvalues --- 0.00304 0.00329 0.00654 0.01583 0.01630 Eigenvalues --- 0.02836 0.02878 0.02879 0.03128 0.04231 Eigenvalues --- 0.04241 0.05459 0.05528 0.08827 0.09118 Eigenvalues --- 0.12688 0.12761 0.15990 0.15999 0.15999 Eigenvalues --- 0.16000 0.16018 0.16345 0.21644 0.21987 Eigenvalues --- 0.22003 0.22459 0.28037 0.31515 0.31774 Eigenvalues --- 0.32006 0.32071 0.32165 0.32413 0.33288 Eigenvalues --- 0.33410 0.33553 0.33637 0.33765 0.39259 Eigenvalues --- 0.57127 0.662881000.000001000.000001000.00000 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=-1.10330250D-05. Quartic linear search produced a step of 0.41606. Iteration 1 RMS(Cart)= 0.01293085 RMS(Int)= 0.00007095 Iteration 2 RMS(Cart)= 0.00010172 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48732 -0.00022 -0.00045 0.00005 -0.00040 2.48692 R2 2.85163 -0.00006 0.00043 -0.00043 0.00000 2.85164 R3 2.03550 -0.00009 0.00028 -0.00030 -0.00002 2.03549 R4 2.02878 -0.00015 0.00065 -0.00068 -0.00003 2.02875 R5 2.03093 -0.00010 0.00039 -0.00035 0.00005 2.03097 R6 2.93254 0.00010 0.00210 0.00053 0.00263 2.93517 R7 2.04808 -0.00010 0.00017 -0.00045 -0.00029 2.04779 R8 2.05419 -0.00007 0.00025 -0.00048 -0.00022 2.05397 R9 2.85162 -0.00007 0.00046 -0.00047 -0.00001 2.85161 R10 2.05439 -0.00007 0.00017 -0.00050 -0.00033 2.05406 R11 2.04812 -0.00012 0.00022 -0.00053 -0.00031 2.04781 R12 2.48730 -0.00021 -0.00043 0.00005 -0.00038 2.48692 R13 2.03563 -0.00010 0.00024 -0.00036 -0.00012 2.03552 R14 2.02878 -0.00015 0.00065 -0.00068 -0.00003 2.02875 R15 2.03089 -0.00010 0.00040 -0.00034 0.00006 2.03095 A1 2.17739 0.00004 0.00016 0.00008 0.00023 2.17763 A2 2.08965 -0.00008 0.00017 -0.00007 0.00009 2.08974 A3 2.01599 0.00004 -0.00035 0.00005 -0.00029 2.01570 A4 2.12705 -0.00002 0.00054 -0.00012 0.00042 2.12747 A5 2.12620 -0.00004 -0.00001 0.00004 0.00003 2.12623 A6 2.02994 0.00006 -0.00053 0.00007 -0.00046 2.02948 A7 1.94355 0.00005 -0.00065 -0.00026 -0.00091 1.94264 A8 1.92502 0.00000 0.00063 0.00002 0.00064 1.92566 A9 1.91252 0.00002 0.00028 0.00075 0.00102 1.91355 A10 1.90351 -0.00005 -0.00093 -0.00052 -0.00144 1.90207 A11 1.89850 -0.00002 -0.00022 -0.00008 -0.00031 1.89820 A12 1.87941 0.00001 0.00094 0.00010 0.00104 1.88045 A13 1.94544 -0.00007 -0.00100 -0.00110 -0.00210 1.94334 A14 1.89850 0.00000 -0.00031 0.00001 -0.00030 1.89820 A15 1.90304 -0.00002 -0.00068 -0.00046 -0.00114 1.90190 A16 1.91173 0.00007 0.00037 0.00113 0.00150 1.91322 A17 1.92487 0.00003 0.00068 0.00004 0.00072 1.92559 A18 1.87886 0.00000 0.00100 0.00042 0.00142 1.88028 A19 2.17804 -0.00001 -0.00001 -0.00019 -0.00021 2.17783 A20 2.01568 0.00006 -0.00025 0.00015 -0.00010 2.01558 A21 2.08937 -0.00005 0.00024 0.00005 0.00029 2.08966 A22 2.12687 -0.00001 0.00057 -0.00003 0.00053 2.12740 A23 2.12637 -0.00005 -0.00005 -0.00004 -0.00009 2.12628 A24 2.02995 0.00006 -0.00051 0.00007 -0.00045 2.02950 D1 3.12530 0.00008 -0.00194 0.00515 0.00321 3.12850 D2 -0.01716 -0.00003 -0.00031 -0.00078 -0.00108 -0.01825 D3 0.00329 0.00004 -0.00060 0.00137 0.00076 0.00406 D4 -3.13917 -0.00007 0.00103 -0.00455 -0.00352 3.14049 D5 -2.01370 0.00001 0.00082 0.00025 0.00107 -2.01263 D6 0.10221 -0.00003 -0.00036 -0.00057 -0.00093 0.10128 D7 2.16826 -0.00001 0.00133 0.00003 0.00136 2.16962 D8 1.10905 0.00004 -0.00047 0.00388 0.00342 1.11246 D9 -3.05823 0.00001 -0.00165 0.00307 0.00142 -3.05681 D10 -0.99218 0.00003 0.00005 0.00366 0.00371 -0.98846 D11 -3.08390 -0.00005 0.00011 -0.00399 -0.00387 -3.08777 D12 -0.97425 -0.00001 -0.00027 -0.00326 -0.00353 -0.97777 D13 1.07014 -0.00002 0.00037 -0.00301 -0.00263 1.06750 D14 1.07087 -0.00004 0.00038 -0.00349 -0.00311 1.06775 D15 -3.10267 -0.00001 0.00000 -0.00277 -0.00277 -3.10544 D16 -1.05828 -0.00001 0.00064 -0.00251 -0.00187 -1.06016 D17 -0.97444 -0.00001 -0.00010 -0.00328 -0.00338 -0.97782 D18 1.13521 0.00002 -0.00048 -0.00256 -0.00303 1.13218 D19 -3.10359 0.00002 0.00016 -0.00230 -0.00214 -3.10573 D20 -2.04920 0.00010 0.01003 0.01686 0.02689 -2.02231 D21 1.07739 0.00010 0.00864 0.01726 0.02590 1.10329 D22 2.13208 0.00010 0.01081 0.01680 0.02761 2.15970 D23 -1.02451 0.00010 0.00942 0.01720 0.02663 -0.99789 D24 0.06729 0.00004 0.00896 0.01556 0.02452 0.09181 D25 -3.08931 0.00004 0.00757 0.01597 0.02353 -3.06578 D26 3.12970 0.00003 -0.00290 0.00229 -0.00061 3.12909 D27 -0.01271 -0.00006 -0.00170 -0.00244 -0.00415 -0.01686 D28 0.00370 0.00003 -0.00145 0.00187 0.00042 0.00413 D29 -3.13870 -0.00006 -0.00026 -0.00286 -0.00312 3.14136 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.045292 0.001800 NO RMS Displacement 0.012934 0.001200 NO Predicted change in Energy=-7.662163D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.313302 -4.035214 -2.232022 2 6 0 -0.438498 -3.786187 -3.518188 3 6 0 -1.435016 -3.951471 -1.226096 4 6 0 -1.176300 -2.828684 -0.184498 5 6 0 -2.259668 -2.793156 0.865339 6 6 0 -3.090621 -1.790045 1.052945 7 1 0 0.649051 -4.306911 -1.831681 8 1 0 0.395079 -3.848676 -4.191832 9 1 0 -1.382570 -3.513346 -3.953344 10 1 0 -2.376208 -3.757546 -1.726929 11 1 0 -1.527626 -4.899424 -0.702469 12 1 0 -0.214431 -3.006486 0.289507 13 1 0 -1.119612 -1.876819 -0.699318 14 1 0 -2.339738 -3.674980 1.478710 15 1 0 -3.853053 -1.818781 1.808210 16 1 0 -3.040925 -0.894566 0.460747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316022 0.000000 3 C 1.509020 2.504806 0.000000 4 C 2.528406 3.546076 1.553226 0.000000 5 C 3.863248 4.849544 2.529000 1.509007 0.000000 6 C 4.852350 5.649212 3.550608 2.504927 1.316022 7 H 1.077133 2.073216 2.199183 2.868846 4.245706 8 H 2.092237 1.073569 3.486460 4.423612 5.808337 9 H 2.092518 1.074744 2.762714 3.836081 4.950523 10 H 2.141916 2.638968 1.083644 2.163713 2.768299 11 H 2.135644 3.217728 1.086912 2.163259 2.725852 12 H 2.725099 3.893159 2.163302 1.086962 2.135436 13 H 2.767307 3.472122 2.163598 1.083652 2.141857 14 H 4.243318 5.347530 2.865475 2.199105 1.077149 15 H 5.810842 6.625737 4.427446 3.486516 2.092198 16 H 4.955260 5.564712 3.843052 2.762966 2.092535 6 7 8 9 10 6 C 0.000000 7 H 5.351713 0.000000 8 H 6.625387 2.417600 0.000000 9 H 5.563285 3.042808 1.824653 0.000000 10 H 3.479819 3.076519 3.709998 2.450281 0.000000 11 H 3.897778 2.522720 4.120257 3.537010 1.753139 12 H 3.214816 2.633657 4.600346 4.429813 3.050145 13 H 2.638718 3.211817 4.287209 3.651856 2.484382 14 H 2.073182 4.504541 6.297971 5.518108 3.206909 15 H 1.073571 6.301472 7.626769 6.493870 4.293842 16 H 1.074733 5.524061 6.494565 5.393732 3.663936 11 12 13 14 15 11 H 0.000000 12 H 2.508329 0.000000 13 H 3.050021 1.753076 0.000000 14 H 2.629892 2.525474 3.076671 0.000000 15 H 4.604507 4.117848 3.709820 2.417471 0.000000 16 H 4.436444 3.532506 2.449901 3.042798 1.824660 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.929894 -0.345291 0.093683 2 6 0 2.823500 0.616107 -0.001684 3 6 0 0.559873 -0.312513 -0.538069 4 6 0 -0.558484 -0.302419 0.539745 5 6 0 -1.928968 -0.345274 -0.090366 6 6 0 -2.825711 0.613962 -0.003015 7 1 0 2.153950 -1.227727 0.669287 8 1 0 3.781918 0.549261 0.477396 9 1 0 2.635787 1.510200 -0.567753 10 1 0 0.454559 0.566152 -1.163482 11 1 0 0.428135 -1.186774 -1.170279 12 1 0 -0.427464 -1.165385 1.187518 13 1 0 -0.452119 0.587104 1.149449 14 1 0 -2.150814 -1.233873 -0.657311 15 1 0 -3.784486 0.539238 -0.480216 16 1 0 -2.640085 1.514371 0.553633 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4560448 1.4196788 1.3760806 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2532250848 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692599955 A.U. after 10 cycles Convg = 0.5250D-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 -0.000087589 -0.000235277 0.000184433 2 6 -0.000041121 -0.000089893 -0.000335175 3 6 0.000268311 0.000475712 0.000156636 4 6 -0.000324689 -0.000321720 -0.000215975 5 6 0.000272827 -0.000084050 0.000037923 6 6 -0.000161348 0.000250692 0.000102729 7 1 -0.000022401 0.000069881 -0.000098001 8 1 -0.000033685 0.000063189 0.000164710 9 1 0.000077959 0.000036267 0.000117975 10 1 0.000021743 -0.000085408 0.000009973 11 1 -0.000017958 0.000025253 -0.000070162 12 1 -0.000056167 0.000033611 -0.000026922 13 1 0.000060839 -0.000007736 0.000088919 14 1 -0.000058275 0.000098893 0.000003133 15 1 0.000078754 -0.000100400 -0.000114278 16 1 0.000022801 -0.000129015 -0.000005919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475712 RMS 0.000154018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000302714 RMS 0.000076794 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= 1.06D+00 RLast= 6.49D-02 DXMaxT set to 4.53D-01 Eigenvalues --- 0.00219 0.00304 0.00653 0.01582 0.01679 Eigenvalues --- 0.02868 0.02878 0.02889 0.03462 0.04244 Eigenvalues --- 0.04307 0.05479 0.05638 0.09091 0.09180 Eigenvalues --- 0.12674 0.12742 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16136 0.16415 0.21807 0.21996 Eigenvalues --- 0.22131 0.23089 0.29235 0.31516 0.31897 Eigenvalues --- 0.32006 0.32072 0.32289 0.32475 0.33289 Eigenvalues --- 0.33435 0.33553 0.33637 0.33862 0.38598 Eigenvalues --- 0.57127 0.687591000.000001000.000001000.00000 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=-3.88855188D-06. Quartic linear search produced a step of 0.06603. Iteration 1 RMS(Cart)= 0.00602312 RMS(Int)= 0.00001656 Iteration 2 RMS(Cart)= 0.00002568 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48692 0.00005 -0.00003 0.00014 0.00012 2.48704 R2 2.85164 -0.00009 0.00000 -0.00027 -0.00027 2.85136 R3 2.03549 -0.00007 0.00000 -0.00012 -0.00012 2.03537 R4 2.02875 -0.00013 0.00000 -0.00026 -0.00026 2.02849 R5 2.03097 -0.00011 0.00000 -0.00018 -0.00018 2.03079 R6 2.93517 -0.00030 0.00017 -0.00034 -0.00017 2.93500 R7 2.04779 -0.00004 -0.00002 -0.00008 -0.00010 2.04769 R8 2.05397 -0.00005 -0.00001 -0.00016 -0.00017 2.05380 R9 2.85161 -0.00009 0.00000 -0.00026 -0.00026 2.85135 R10 2.05406 -0.00007 -0.00002 -0.00023 -0.00025 2.05381 R11 2.04781 -0.00005 -0.00002 -0.00009 -0.00011 2.04769 R12 2.48692 0.00005 -0.00003 0.00014 0.00012 2.48704 R13 2.03552 -0.00007 -0.00001 -0.00014 -0.00015 2.03537 R14 2.02875 -0.00013 0.00000 -0.00026 -0.00027 2.02849 R15 2.03095 -0.00010 0.00000 -0.00017 -0.00016 2.03079 A1 2.17763 -0.00002 0.00002 -0.00010 -0.00008 2.17754 A2 2.08974 -0.00008 0.00001 -0.00035 -0.00035 2.08940 A3 2.01570 0.00010 -0.00002 0.00041 0.00039 2.01609 A4 2.12747 -0.00007 0.00003 -0.00031 -0.00028 2.12719 A5 2.12623 -0.00003 0.00000 -0.00012 -0.00012 2.12611 A6 2.02948 0.00011 -0.00003 0.00044 0.00041 2.02989 A7 1.94264 0.00020 -0.00006 0.00074 0.00068 1.94331 A8 1.92566 -0.00007 0.00004 -0.00002 0.00002 1.92568 A9 1.91355 -0.00008 0.00007 -0.00035 -0.00028 1.91327 A10 1.90207 -0.00002 -0.00010 -0.00003 -0.00012 1.90194 A11 1.89820 -0.00002 -0.00002 0.00001 -0.00001 1.89819 A12 1.88045 -0.00001 0.00007 -0.00038 -0.00031 1.88014 A13 1.94334 0.00013 -0.00014 0.00015 0.00002 1.94335 A14 1.89820 -0.00002 -0.00002 -0.00003 -0.00005 1.89815 A15 1.90190 0.00000 -0.00008 0.00012 0.00004 1.90194 A16 1.91322 -0.00005 0.00010 -0.00005 0.00005 1.91328 A17 1.92559 -0.00005 0.00005 0.00004 0.00009 1.92568 A18 1.88028 -0.00002 0.00009 -0.00025 -0.00015 1.88012 A19 2.17783 -0.00004 -0.00001 -0.00026 -0.00027 2.17756 A20 2.01558 0.00011 -0.00001 0.00051 0.00050 2.01608 A21 2.08966 -0.00007 0.00002 -0.00029 -0.00027 2.08940 A22 2.12740 -0.00007 0.00004 -0.00025 -0.00022 2.12718 A23 2.12628 -0.00004 -0.00001 -0.00017 -0.00017 2.12610 A24 2.02950 0.00010 -0.00003 0.00043 0.00040 2.02990 D1 3.12850 -0.00009 0.00021 -0.00368 -0.00347 3.12503 D2 -0.01825 0.00004 -0.00007 0.00054 0.00047 -0.01777 D3 0.00406 -0.00005 0.00005 -0.00095 -0.00089 0.00316 D4 3.14049 0.00008 -0.00023 0.00328 0.00305 -3.13964 D5 -2.01263 0.00002 0.00007 0.00243 0.00250 -2.01014 D6 0.10128 0.00009 -0.00006 0.00287 0.00280 0.10408 D7 2.16962 -0.00002 0.00009 0.00217 0.00226 2.17188 D8 1.11246 -0.00002 0.00023 -0.00022 0.00001 1.11247 D9 -3.05681 0.00004 0.00009 0.00022 0.00032 -3.05649 D10 -0.98846 -0.00007 0.00025 -0.00047 -0.00023 -0.98869 D11 -3.08777 0.00001 -0.00026 0.00017 -0.00008 -3.08786 D12 -0.97777 0.00002 -0.00023 0.00019 -0.00004 -0.97782 D13 1.06750 -0.00001 -0.00017 -0.00006 -0.00023 1.06727 D14 1.06775 -0.00002 -0.00021 -0.00026 -0.00046 1.06729 D15 -3.10544 -0.00001 -0.00018 -0.00024 -0.00042 -3.10585 D16 -1.06016 -0.00004 -0.00012 -0.00049 -0.00061 -1.06077 D17 -0.97782 0.00002 -0.00022 0.00021 -0.00001 -0.97783 D18 1.13218 0.00003 -0.00020 0.00023 0.00003 1.13221 D19 -3.10573 0.00000 -0.00014 -0.00002 -0.00016 -3.10589 D20 -2.02231 0.00004 0.00178 0.01039 0.01216 -2.01015 D21 1.10329 0.00000 0.00171 0.00775 0.00946 1.11274 D22 2.15970 0.00001 0.00182 0.01036 0.01218 2.17188 D23 -0.99789 -0.00003 0.00176 0.00772 0.00948 -0.98841 D24 0.09181 0.00009 0.00162 0.01067 0.01229 0.10409 D25 -3.06578 0.00005 0.00155 0.00803 0.00958 -3.05620 D26 3.12909 -0.00007 -0.00004 -0.00360 -0.00364 3.12545 D27 -0.01686 0.00002 -0.00027 -0.00074 -0.00101 -0.01787 D28 0.00413 -0.00004 0.00003 -0.00086 -0.00084 0.00329 D29 3.14136 0.00005 -0.00021 0.00200 0.00179 -3.14003 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.021708 0.001800 NO RMS Displacement 0.006022 0.001200 NO Predicted change in Energy=-1.976306D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315128 -4.037189 -2.231990 2 6 0 -0.440430 -3.784380 -3.517472 3 6 0 -1.435421 -3.950667 -1.224931 4 6 0 -1.173136 -2.829595 -0.182513 5 6 0 -2.255720 -2.792098 0.867862 6 6 0 -3.092179 -1.792129 1.048078 7 1 0 0.646928 -4.312008 -1.833239 8 1 0 0.392916 -3.846121 -4.191247 9 1 0 -1.383526 -3.505666 -3.950783 10 1 0 -2.376559 -3.753908 -1.724644 11 1 0 -1.530270 -4.898764 -0.702152 12 1 0 -0.211581 -3.010413 0.290683 13 1 0 -1.114017 -1.877467 -0.696449 14 1 0 -2.332291 -3.670312 1.486699 15 1 0 -3.855827 -1.820659 1.801921 16 1 0 -3.047194 -0.900918 0.449259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316084 0.000000 3 C 1.508877 2.504676 0.000000 4 C 2.528798 3.545479 1.553136 0.000000 5 C 3.863319 4.848820 2.528825 1.508868 0.000000 6 C 4.848830 5.643145 3.545518 2.504678 1.316084 7 H 1.077070 2.073012 2.199268 2.869682 4.246344 8 H 2.092014 1.073430 3.486084 4.422194 5.806963 9 H 2.092424 1.074648 2.762424 3.834213 4.948660 10 H 2.141763 2.638893 1.083590 2.163504 2.767810 11 H 2.135248 3.218015 1.086822 2.163107 2.725668 12 H 2.725595 3.892742 2.163088 1.086830 2.135253 13 H 2.767763 3.471053 2.163504 1.083592 2.141752 14 H 4.246433 5.351063 2.869828 2.199253 1.077071 15 H 5.807064 6.619447 4.422345 3.486081 2.092009 16 H 4.948684 5.553785 3.834278 2.762430 2.092419 6 7 8 9 10 6 C 0.000000 7 H 5.350952 0.000000 8 H 6.619313 2.416977 0.000000 9 H 5.553766 3.042519 1.824686 0.000000 10 H 3.471120 3.076482 3.709801 2.450190 0.000000 11 H 3.892820 2.522662 4.120738 3.537775 1.752824 12 H 3.218029 2.634810 4.599078 4.428178 3.049830 13 H 2.638897 3.212508 4.284865 3.648884 2.484397 14 H 2.073014 4.506607 6.300535 5.522090 3.212736 15 H 1.073430 6.300477 7.620524 6.484221 4.285131 16 H 1.074646 5.521944 6.484048 5.377069 3.648994 11 12 13 14 15 11 H 0.000000 12 H 2.508093 0.000000 13 H 3.049841 1.752823 0.000000 14 H 2.635034 2.522565 3.076462 0.000000 15 H 4.599275 4.120666 3.709798 2.416970 0.000000 16 H 4.428270 3.537771 2.450197 3.042517 1.824693 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.929630 -0.346590 0.088577 2 6 0 2.821574 0.617259 0.001920 3 6 0 0.558331 -0.308863 -0.539776 4 6 0 -0.558310 -0.308790 0.539735 5 6 0 -1.929626 -0.346573 -0.088553 6 6 0 -2.821569 0.617284 -0.001981 7 1 0 2.155724 -1.233776 0.655905 8 1 0 3.779748 0.547701 0.480789 9 1 0 2.630966 1.517332 -0.553423 10 1 0 0.451342 0.575042 -1.157379 11 1 0 0.425964 -1.177458 -1.179465 12 1 0 -0.425915 -1.177318 1.179524 13 1 0 -0.451294 0.575180 1.157244 14 1 0 -2.155842 -1.233945 -0.655545 15 1 0 -3.779902 0.547496 -0.480499 16 1 0 -2.630972 1.517383 0.553320 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4123993 1.4218302 1.3774145 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2844466430 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692601766 A.U. after 9 cycles Convg = 0.6665D-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 -0.000009574 0.000041023 0.000079730 2 6 0.000006575 0.000144855 -0.000093417 3 6 0.000135549 0.000260770 0.000171020 4 6 -0.000135520 -0.000258254 -0.000185093 5 6 0.000033871 -0.000058947 -0.000046615 6 6 -0.000124730 0.000055606 -0.000048163 7 1 -0.000015927 -0.000033808 -0.000055554 8 1 -0.000009086 -0.000070317 0.000044939 9 1 0.000007356 -0.000059534 0.000043281 10 1 -0.000005009 -0.000059614 -0.000016777 11 1 -0.000048017 -0.000022585 -0.000001992 12 1 0.000030644 0.000038894 -0.000007486 13 1 0.000030877 0.000023538 0.000045894 14 1 -0.000010526 0.000053551 0.000027238 15 1 0.000064755 -0.000022589 0.000019683 16 1 0.000048762 -0.000032588 0.000023313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260770 RMS 0.000084556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000270308 RMS 0.000044063 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= 9.17D-01 RLast= 2.80D-02 DXMaxT set to 4.53D-01 Eigenvalues --- 0.00197 0.00309 0.00652 0.01585 0.01762 Eigenvalues --- 0.02866 0.02878 0.02889 0.04167 0.04241 Eigenvalues --- 0.04761 0.05478 0.05487 0.08989 0.09102 Eigenvalues --- 0.12679 0.12841 0.15384 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16160 0.21800 0.21993 Eigenvalues --- 0.22019 0.22460 0.29480 0.31517 0.31856 Eigenvalues --- 0.32003 0.32071 0.32262 0.32459 0.33288 Eigenvalues --- 0.33430 0.33553 0.33637 0.33871 0.37272 Eigenvalues --- 0.57127 0.712921000.000001000.000001000.00000 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=-9.38505039D-07. Quartic linear search produced a step of -0.07647. Iteration 1 RMS(Cart)= 0.00082541 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48704 0.00001 -0.00001 -0.00002 -0.00003 2.48701 R2 2.85136 -0.00003 0.00002 -0.00009 -0.00007 2.85129 R3 2.03537 -0.00003 0.00001 -0.00007 -0.00006 2.03531 R4 2.02849 -0.00003 0.00002 -0.00007 -0.00005 2.02844 R5 2.03079 -0.00004 0.00001 -0.00011 -0.00010 2.03070 R6 2.93500 -0.00027 0.00001 -0.00083 -0.00082 2.93418 R7 2.04769 0.00000 0.00001 0.00003 0.00003 2.04772 R8 2.05380 0.00002 0.00001 0.00008 0.00010 2.05389 R9 2.85135 -0.00003 0.00002 -0.00008 -0.00006 2.85129 R10 2.05381 0.00002 0.00002 0.00005 0.00007 2.05388 R11 2.04769 0.00000 0.00001 0.00003 0.00003 2.04773 R12 2.48704 0.00001 -0.00001 -0.00002 -0.00003 2.48701 R13 2.03537 -0.00003 0.00001 -0.00007 -0.00006 2.03531 R14 2.02849 -0.00003 0.00002 -0.00007 -0.00005 2.02844 R15 2.03079 -0.00004 0.00001 -0.00010 -0.00009 2.03070 A1 2.17754 -0.00001 0.00001 -0.00006 -0.00005 2.17749 A2 2.08940 -0.00004 0.00003 -0.00032 -0.00029 2.08910 A3 2.01609 0.00005 -0.00003 0.00039 0.00036 2.01645 A4 2.12719 -0.00004 0.00002 -0.00026 -0.00023 2.12696 A5 2.12611 -0.00002 0.00001 -0.00019 -0.00018 2.12593 A6 2.02989 0.00006 -0.00003 0.00044 0.00041 2.03029 A7 1.94331 0.00003 -0.00005 0.00043 0.00038 1.94369 A8 1.92568 -0.00003 0.00000 -0.00021 -0.00021 1.92547 A9 1.91327 0.00000 0.00002 -0.00003 -0.00001 1.91326 A10 1.90194 0.00003 0.00001 0.00020 0.00021 1.90215 A11 1.89819 0.00000 0.00000 0.00009 0.00009 1.89828 A12 1.88014 -0.00003 0.00002 -0.00052 -0.00049 1.87965 A13 1.94335 0.00003 0.00000 0.00029 0.00029 1.94365 A14 1.89815 0.00000 0.00000 0.00010 0.00010 1.89825 A15 1.90194 0.00003 0.00000 0.00024 0.00024 1.90218 A16 1.91328 0.00000 0.00000 -0.00001 -0.00001 1.91327 A17 1.92568 -0.00003 -0.00001 -0.00017 -0.00018 1.92550 A18 1.88012 -0.00003 0.00001 -0.00048 -0.00047 1.87966 A19 2.17756 -0.00002 0.00002 -0.00011 -0.00009 2.17747 A20 2.01608 0.00005 -0.00004 0.00043 0.00039 2.01647 A21 2.08940 -0.00004 0.00002 -0.00031 -0.00029 2.08911 A22 2.12718 -0.00004 0.00002 -0.00024 -0.00022 2.12696 A23 2.12610 -0.00002 0.00001 -0.00019 -0.00018 2.12593 A24 2.02990 0.00006 -0.00003 0.00043 0.00040 2.03030 D1 3.12503 0.00007 0.00027 0.00120 0.00146 3.12650 D2 -0.01777 -0.00003 -0.00004 -0.00020 -0.00024 -0.01801 D3 0.00316 0.00004 0.00007 0.00037 0.00044 0.00360 D4 -3.13964 -0.00006 -0.00023 -0.00103 -0.00127 -3.14091 D5 -2.01014 -0.00002 -0.00019 0.00045 0.00026 -2.00988 D6 0.10408 0.00002 -0.00021 0.00085 0.00063 0.10471 D7 2.17188 -0.00003 -0.00017 0.00007 -0.00010 2.17178 D8 1.11247 0.00001 0.00000 0.00124 0.00124 1.11371 D9 -3.05649 0.00005 -0.00002 0.00164 0.00161 -3.05488 D10 -0.98869 0.00000 0.00002 0.00086 0.00088 -0.98781 D11 -3.08786 -0.00001 0.00001 -0.00003 -0.00003 -3.08788 D12 -0.97782 0.00000 0.00000 0.00021 0.00021 -0.97761 D13 1.06727 -0.00001 0.00002 -0.00017 -0.00016 1.06712 D14 1.06729 -0.00001 0.00004 -0.00019 -0.00015 1.06714 D15 -3.10585 0.00001 0.00003 0.00005 0.00009 -3.10577 D16 -1.06077 -0.00001 0.00005 -0.00033 -0.00028 -1.06105 D17 -0.97783 0.00001 0.00000 0.00026 0.00027 -0.97757 D18 1.13221 0.00002 0.00000 0.00051 0.00050 1.13271 D19 -3.10589 0.00001 0.00001 0.00013 0.00014 -3.10575 D20 -2.01015 -0.00001 -0.00093 0.00217 0.00124 -2.00891 D21 1.11274 0.00001 -0.00072 0.00268 0.00196 1.11470 D22 2.17188 -0.00003 -0.00093 0.00186 0.00093 2.17281 D23 -0.98841 -0.00001 -0.00072 0.00238 0.00165 -0.98676 D24 0.10409 0.00002 -0.00094 0.00255 0.00162 0.10571 D25 -3.05620 0.00004 -0.00073 0.00307 0.00234 -3.05386 D26 3.12545 0.00005 0.00028 0.00061 0.00089 3.12634 D27 -0.01787 -0.00002 0.00008 -0.00036 -0.00028 -0.01815 D28 0.00329 0.00003 0.00006 0.00007 0.00014 0.00343 D29 -3.14003 -0.00004 -0.00014 -0.00090 -0.00103 -3.14106 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.002743 0.001800 NO RMS Displacement 0.000825 0.001200 YES Predicted change in Energy=-4.817437D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315072 -4.036942 -2.232009 2 6 0 -0.440428 -3.783688 -3.517381 3 6 0 -1.435220 -3.950230 -1.224862 4 6 0 -1.173121 -2.829782 -0.182371 5 6 0 -2.255662 -2.792177 0.868000 6 6 0 -3.092687 -1.792557 1.047403 7 1 0 0.646818 -4.313192 -1.833929 8 1 0 0.392658 -3.846929 -4.191302 9 1 0 -1.383541 -3.504670 -3.950332 10 1 0 -2.376320 -3.753538 -1.724711 11 1 0 -1.530511 -4.898521 -0.702408 12 1 0 -0.211531 -3.010577 0.290849 13 1 0 -1.113679 -1.877394 -0.695824 14 1 0 -2.331516 -3.669486 1.488151 15 1 0 -3.855710 -1.820795 1.801854 16 1 0 -3.047914 -0.901815 0.447955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316068 0.000000 3 C 1.508840 2.504595 0.000000 4 C 2.528735 3.545288 1.552703 0.000000 5 C 3.863339 4.848684 2.528692 1.508837 0.000000 6 C 4.848397 5.642370 3.544846 2.504579 1.316068 7 H 1.077040 2.072798 2.199452 2.870597 4.247152 8 H 2.091844 1.073406 3.485911 4.422417 5.807119 9 H 2.092265 1.074598 2.762133 3.833703 4.948188 10 H 2.141592 2.638609 1.083608 2.163290 2.767837 11 H 2.135249 3.217951 1.086873 2.162833 2.725567 12 H 2.725612 3.892649 2.162809 1.086866 2.135245 13 H 2.767903 3.471082 2.163312 1.083610 2.141611 14 H 4.247430 5.352066 2.870993 2.199460 1.077038 15 H 5.806848 6.619015 4.422021 3.485899 2.091846 16 H 4.947692 5.552303 3.833006 2.762104 2.092264 6 7 8 9 10 6 C 0.000000 7 H 5.351596 0.000000 8 H 6.619071 2.416445 0.000000 9 H 5.552465 3.042241 1.824854 0.000000 10 H 3.470337 3.076444 3.709452 2.449681 0.000000 11 H 3.892204 2.522640 4.120291 3.537432 1.752565 12 H 3.218230 2.635954 4.599370 4.427793 3.049719 13 H 2.638657 3.213681 4.285613 3.648654 2.484510 14 H 2.072800 4.507887 6.301491 5.522944 3.214273 15 H 1.073405 6.301089 7.620483 6.483417 4.284944 16 H 1.074599 5.522276 6.483358 5.374934 3.647443 11 12 13 14 15 11 H 0.000000 12 H 2.508107 0.000000 13 H 3.049755 1.752569 0.000000 14 H 2.636415 2.522306 3.076437 0.000000 15 H 4.598943 4.120529 3.709492 2.416451 0.000000 16 H 4.427133 3.537884 2.449745 3.042241 1.824856 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929595 -0.346659 -0.088250 2 6 0 -2.821295 0.617468 -0.002427 3 6 0 -0.558144 -0.308436 0.539650 4 6 0 0.558279 -0.309431 -0.539463 5 6 0 1.929695 -0.346667 0.088567 6 6 0 2.821073 0.617687 0.001951 7 1 0 -2.156701 -1.234714 -0.653756 8 1 0 -3.780054 0.546775 -0.479901 9 1 0 -2.630242 1.517938 0.552021 10 1 0 -0.451259 0.575922 1.156652 11 1 0 -0.425782 -1.176296 1.180426 12 1 0 0.425847 -1.178428 -1.178669 13 1 0 0.451478 0.573832 -1.158050 14 1 0 2.157067 -1.234154 0.654852 15 1 0 3.779773 0.547802 0.479663 16 1 0 2.629792 1.517550 -0.553406 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4112614 1.4220917 1.3775543 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2943384226 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692602320 A.U. after 14 cycles Convg = 0.2378D-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 0.000010504 -0.000014057 0.000061586 2 6 -0.000011726 0.000017319 -0.000073288 3 6 0.000033461 0.000094276 0.000079792 4 6 -0.000028286 -0.000102695 -0.000077368 5 6 0.000042297 -0.000041697 0.000001481 6 6 -0.000047330 0.000058589 0.000004874 7 1 -0.000003788 -0.000002341 0.000001152 8 1 -0.000009987 -0.000003641 0.000014451 9 1 0.000004359 0.000000675 0.000001624 10 1 -0.000000432 -0.000021223 -0.000012320 11 1 -0.000009871 -0.000002955 -0.000009235 12 1 0.000005704 0.000017880 0.000001867 13 1 0.000003413 0.000010028 0.000018888 14 1 -0.000002223 -0.000002573 -0.000008550 15 1 0.000018377 -0.000001360 -0.000004427 16 1 -0.000004473 -0.000006226 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102695 RMS 0.000033951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094032 RMS 0.000016962 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Trust test= 1.15D+00 RLast= 5.61D-03 DXMaxT set to 4.53D-01 Eigenvalues --- 0.00218 0.00316 0.00644 0.01586 0.01766 Eigenvalues --- 0.02874 0.02878 0.02899 0.04208 0.04244 Eigenvalues --- 0.04877 0.05194 0.05478 0.08507 0.09107 Eigenvalues --- 0.12681 0.12753 0.15555 0.15999 0.15999 Eigenvalues --- 0.16000 0.16005 0.16313 0.21685 0.21878 Eigenvalues --- 0.21998 0.22506 0.26837 0.31514 0.31802 Eigenvalues --- 0.32010 0.32073 0.32223 0.32473 0.33288 Eigenvalues --- 0.33424 0.33553 0.33637 0.33880 0.37097 Eigenvalues --- 0.57127 0.710291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.35690407D-08. Quartic linear search produced a step of 0.17714. Iteration 1 RMS(Cart)= 0.00023678 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48701 0.00006 -0.00001 0.00009 0.00008 2.48709 R2 2.85129 -0.00001 -0.00001 -0.00001 -0.00003 2.85127 R3 2.03531 0.00000 -0.00001 0.00000 -0.00001 2.03530 R4 2.02844 -0.00002 -0.00001 -0.00004 -0.00004 2.02840 R5 2.03070 0.00000 -0.00002 0.00000 -0.00002 2.03068 R6 2.93418 -0.00009 -0.00014 -0.00029 -0.00043 2.93375 R7 2.04772 0.00000 0.00001 0.00001 0.00002 2.04774 R8 2.05389 0.00000 0.00002 0.00000 0.00002 2.05391 R9 2.85129 -0.00001 -0.00001 -0.00001 -0.00002 2.85127 R10 2.05388 0.00000 0.00001 0.00002 0.00004 2.05392 R11 2.04773 0.00000 0.00001 0.00000 0.00001 2.04774 R12 2.48701 0.00006 -0.00001 0.00009 0.00008 2.48709 R13 2.03531 0.00000 -0.00001 0.00000 -0.00001 2.03530 R14 2.02844 -0.00002 -0.00001 -0.00003 -0.00004 2.02840 R15 2.03070 -0.00001 -0.00002 -0.00001 -0.00002 2.03068 A1 2.17749 -0.00001 -0.00001 -0.00003 -0.00004 2.17745 A2 2.08910 0.00001 -0.00005 0.00005 0.00000 2.08910 A3 2.01645 0.00000 0.00006 -0.00002 0.00005 2.01650 A4 2.12696 -0.00001 -0.00004 -0.00003 -0.00007 2.12688 A5 2.12593 0.00000 -0.00003 0.00003 0.00000 2.12593 A6 2.03029 0.00000 0.00007 0.00000 0.00007 2.03037 A7 1.94369 0.00000 0.00007 0.00005 0.00012 1.94381 A8 1.92547 -0.00001 -0.00004 -0.00011 -0.00015 1.92532 A9 1.91326 0.00000 0.00000 -0.00005 -0.00006 1.91320 A10 1.90215 0.00002 0.00004 0.00015 0.00019 1.90234 A11 1.89828 0.00000 0.00002 0.00007 0.00009 1.89837 A12 1.87965 -0.00001 -0.00009 -0.00011 -0.00020 1.87945 A13 1.94365 0.00001 0.00005 0.00010 0.00015 1.94380 A14 1.89825 0.00001 0.00002 0.00011 0.00012 1.89838 A15 1.90218 0.00001 0.00004 0.00011 0.00015 1.90233 A16 1.91327 0.00000 0.00000 -0.00005 -0.00005 1.91322 A17 1.92550 -0.00001 -0.00003 -0.00015 -0.00018 1.92532 A18 1.87966 -0.00001 -0.00008 -0.00012 -0.00021 1.87945 A19 2.17747 -0.00001 -0.00002 -0.00001 -0.00002 2.17745 A20 2.01647 0.00000 0.00007 -0.00004 0.00003 2.01650 A21 2.08911 0.00001 -0.00005 0.00004 -0.00001 2.08910 A22 2.12696 -0.00001 -0.00004 -0.00003 -0.00007 2.12688 A23 2.12593 0.00000 -0.00003 0.00004 0.00000 2.12593 A24 2.03030 0.00000 0.00007 0.00000 0.00007 2.03037 D1 3.12650 0.00000 0.00026 -0.00013 0.00013 3.12662 D2 -0.01801 0.00000 -0.00004 0.00017 0.00013 -0.01788 D3 0.00360 0.00000 0.00008 -0.00005 0.00002 0.00362 D4 -3.14091 0.00000 -0.00022 0.00025 0.00003 -3.14088 D5 -2.00988 0.00000 0.00005 0.00018 0.00023 -2.00966 D6 0.10471 0.00001 0.00011 0.00033 0.00045 0.10516 D7 2.17178 -0.00001 -0.00002 0.00009 0.00008 2.17185 D8 1.11371 0.00000 0.00022 0.00011 0.00033 1.11404 D9 -3.05488 0.00001 0.00029 0.00026 0.00054 -3.05433 D10 -0.98781 -0.00001 0.00016 0.00002 0.00017 -0.98764 D11 -3.08788 0.00000 0.00000 0.00011 0.00011 -3.08778 D12 -0.97761 0.00000 0.00004 0.00018 0.00022 -0.97739 D13 1.06712 0.00000 -0.00003 0.00015 0.00013 1.06724 D14 1.06714 0.00000 -0.00003 0.00011 0.00009 1.06722 D15 -3.10577 0.00000 0.00002 0.00018 0.00020 -3.10557 D16 -1.06105 0.00000 -0.00005 0.00016 0.00011 -1.06094 D17 -0.97757 0.00000 0.00005 0.00012 0.00017 -0.97740 D18 1.13271 0.00000 0.00009 0.00020 0.00029 1.13300 D19 -3.10575 0.00000 0.00002 0.00017 0.00019 -3.10556 D20 -2.00891 0.00000 0.00022 -0.00061 -0.00039 -2.00930 D21 1.11470 0.00000 0.00035 -0.00072 -0.00038 1.11433 D22 2.17281 -0.00001 0.00016 -0.00077 -0.00061 2.17221 D23 -0.98676 -0.00001 0.00029 -0.00089 -0.00060 -0.98736 D24 0.10571 0.00001 0.00029 -0.00050 -0.00021 0.10550 D25 -3.05386 0.00001 0.00041 -0.00062 -0.00020 -3.05407 D26 3.12634 0.00001 0.00016 0.00009 0.00025 3.12659 D27 -0.01815 0.00000 -0.00005 0.00027 0.00022 -0.01793 D28 0.00343 0.00001 0.00002 0.00021 0.00024 0.00366 D29 -3.14106 0.00001 -0.00018 0.00039 0.00021 -3.14085 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000721 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-4.962365D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.5088 -DE/DX = 0.0 ! ! R3 R(1,7) 1.077 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0746 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5527 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.0836 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0869 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5088 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0869 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0836 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3161 -DE/DX = 0.0001 ! ! R13 R(5,14) 1.077 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.7612 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6967 -DE/DX = 0.0 ! ! A3 A(3,1,7) 115.5341 -DE/DX = 0.0 ! ! A4 A(1,2,8) 121.8656 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.807 -DE/DX = 0.0 ! ! A6 A(8,2,9) 116.3273 -DE/DX = 0.0 ! ! A7 A(1,3,4) 111.3654 -DE/DX = 0.0 ! ! A8 A(1,3,10) 110.3213 -DE/DX = 0.0 ! ! A9 A(1,3,11) 109.6217 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.9853 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.7635 -DE/DX = 0.0 ! ! A12 A(10,3,11) 107.6958 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.3627 -DE/DX = 0.0 ! ! A14 A(3,4,12) 108.762 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.9868 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.622 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.3229 -DE/DX = 0.0 ! ! A18 A(12,4,13) 107.6966 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.76 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.5351 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.697 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8657 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.8066 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.3275 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) 179.135 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) -1.0318 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) 0.2062 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -179.9607 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) -115.1579 -DE/DX = 0.0 ! ! D6 D(2,1,3,10) 5.9996 -DE/DX = 0.0 ! ! D7 D(2,1,3,11) 124.4338 -DE/DX = 0.0 ! ! D8 D(7,1,3,4) 63.8109 -DE/DX = 0.0 ! ! D9 D(7,1,3,10) -175.0316 -DE/DX = 0.0 ! ! D10 D(7,1,3,11) -56.5974 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) -176.9228 -DE/DX = 0.0 ! ! D12 D(1,3,4,12) -56.0127 -DE/DX = 0.0 ! ! D13 D(1,3,4,13) 61.1412 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 61.1425 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) -177.9474 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -60.7935 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -56.0104 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) 64.8996 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) -177.9465 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -115.102 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) 63.8678 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) 124.493 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) -56.5372 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 6.0568 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) -174.9735 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 179.1261 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) -1.0397 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 0.1963 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -179.9696 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315072 -4.036942 -2.232009 2 6 0 -0.440428 -3.783688 -3.517381 3 6 0 -1.435220 -3.950230 -1.224862 4 6 0 -1.173121 -2.829782 -0.182371 5 6 0 -2.255662 -2.792177 0.868000 6 6 0 -3.092687 -1.792557 1.047403 7 1 0 0.646818 -4.313192 -1.833929 8 1 0 0.392658 -3.846929 -4.191302 9 1 0 -1.383541 -3.504670 -3.950332 10 1 0 -2.376320 -3.753538 -1.724711 11 1 0 -1.530511 -4.898521 -0.702408 12 1 0 -0.211531 -3.010577 0.290849 13 1 0 -1.113679 -1.877394 -0.695824 14 1 0 -2.331516 -3.669486 1.488151 15 1 0 -3.855710 -1.820795 1.801854 16 1 0 -3.047914 -0.901815 0.447955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316068 0.000000 3 C 1.508840 2.504595 0.000000 4 C 2.528735 3.545288 1.552703 0.000000 5 C 3.863339 4.848684 2.528692 1.508837 0.000000 6 C 4.848397 5.642370 3.544846 2.504579 1.316068 7 H 1.077040 2.072798 2.199452 2.870597 4.247152 8 H 2.091844 1.073406 3.485911 4.422417 5.807119 9 H 2.092265 1.074598 2.762133 3.833703 4.948188 10 H 2.141592 2.638609 1.083608 2.163290 2.767837 11 H 2.135249 3.217951 1.086873 2.162833 2.725567 12 H 2.725612 3.892649 2.162809 1.086866 2.135245 13 H 2.767903 3.471082 2.163312 1.083610 2.141611 14 H 4.247430 5.352066 2.870993 2.199460 1.077038 15 H 5.806848 6.619015 4.422021 3.485899 2.091846 16 H 4.947692 5.552303 3.833006 2.762104 2.092264 6 7 8 9 10 6 C 0.000000 7 H 5.351596 0.000000 8 H 6.619071 2.416445 0.000000 9 H 5.552465 3.042241 1.824854 0.000000 10 H 3.470337 3.076444 3.709452 2.449681 0.000000 11 H 3.892204 2.522640 4.120291 3.537432 1.752565 12 H 3.218230 2.635954 4.599370 4.427793 3.049719 13 H 2.638657 3.213681 4.285613 3.648654 2.484510 14 H 2.072800 4.507887 6.301491 5.522944 3.214273 15 H 1.073405 6.301089 7.620483 6.483417 4.284944 16 H 1.074599 5.522276 6.483358 5.374934 3.647443 11 12 13 14 15 11 H 0.000000 12 H 2.508107 0.000000 13 H 3.049755 1.752569 0.000000 14 H 2.636415 2.522306 3.076437 0.000000 15 H 4.598943 4.120529 3.709492 2.416451 0.000000 16 H 4.427133 3.537884 2.449745 3.042241 1.824856 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929595 -0.346659 -0.088250 2 6 0 -2.821295 0.617468 -0.002427 3 6 0 -0.558144 -0.308436 0.539650 4 6 0 0.558279 -0.309431 -0.539463 5 6 0 1.929695 -0.346667 0.088567 6 6 0 2.821073 0.617687 0.001951 7 1 0 -2.156701 -1.234714 -0.653756 8 1 0 -3.780054 0.546775 -0.479901 9 1 0 -2.630242 1.517938 0.552021 10 1 0 -0.451259 0.575922 1.156652 11 1 0 -0.425782 -1.176296 1.180426 12 1 0 0.425847 -1.178428 -1.178669 13 1 0 0.451478 0.573832 -1.158050 14 1 0 2.157067 -1.234154 0.654852 15 1 0 3.779773 0.547802 0.479663 16 1 0 2.629792 1.517550 -0.553406 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4112614 1.4220917 1.3775543 ********************************************************************** 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 -- -11.17262 -11.17239 -11.16820 -11.16799 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09899 -1.05386 -0.97651 -0.86591 Alpha occ. eigenvalues -- -0.75995 -0.75534 -0.66086 -0.63384 -0.60301 Alpha occ. eigenvalues -- -0.59555 -0.54876 -0.51601 -0.50736 -0.48287 Alpha occ. eigenvalues -- -0.46334 -0.37327 -0.35179 Alpha virt. eigenvalues -- 0.18367 0.19672 0.27885 0.29812 0.30482 Alpha virt. eigenvalues -- 0.30704 0.33668 0.35885 0.36287 0.36851 Alpha virt. eigenvalues -- 0.38328 0.39352 0.43964 0.51374 0.52704 Alpha virt. eigenvalues -- 0.60498 0.60506 0.86229 0.89313 0.93989 Alpha virt. eigenvalues -- 0.94996 0.97510 0.99921 1.01450 1.01996 Alpha virt. eigenvalues -- 1.08624 1.10564 1.12085 1.12155 1.12703 Alpha virt. eigenvalues -- 1.16562 1.19381 1.28795 1.31662 1.34269 Alpha virt. eigenvalues -- 1.36630 1.38629 1.39102 1.41122 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47147 1.62023 1.64193 1.73408 Alpha virt. eigenvalues -- 1.73435 1.79839 1.99836 2.14841 2.23389 Alpha virt. eigenvalues -- 2.53131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269471 0.545290 0.272565 -0.081831 0.004568 -0.000035 2 C 0.545290 5.194354 -0.079752 0.000818 -0.000035 0.000000 3 C 0.272565 -0.079752 5.464760 0.233777 -0.081849 0.000815 4 C -0.081831 0.000818 0.233777 5.464757 0.272585 -0.079768 5 C 0.004568 -0.000035 -0.081849 0.272585 5.269479 0.545272 6 C -0.000035 0.000000 0.000815 -0.079768 0.545272 5.194371 7 H 0.397885 -0.040755 -0.040296 -0.000073 -0.000063 0.000000 8 H -0.051323 0.396084 0.002630 -0.000068 0.000001 0.000000 9 H -0.054739 0.399771 -0.001869 0.000054 -0.000002 0.000000 10 H -0.047368 0.001737 0.389204 -0.042670 0.000415 0.000845 11 H -0.048104 0.000963 0.385484 -0.050076 0.000343 0.000192 12 H 0.000342 0.000192 -0.050079 0.385484 -0.048098 0.000968 13 H 0.000416 0.000842 -0.042667 0.389208 -0.047362 0.001736 14 H -0.000063 0.000000 -0.000070 -0.040292 0.397889 -0.040755 15 H 0.000001 0.000000 -0.000068 0.002630 -0.051322 0.396083 16 H -0.000002 0.000000 0.000055 -0.001870 -0.054740 0.399772 7 8 9 10 11 12 1 C 0.397885 -0.051323 -0.054739 -0.047368 -0.048104 0.000342 2 C -0.040755 0.396084 0.399771 0.001737 0.000963 0.000192 3 C -0.040296 0.002630 -0.001869 0.389204 0.385484 -0.050079 4 C -0.000073 -0.000068 0.000054 -0.042670 -0.050076 0.385484 5 C -0.000063 0.000001 -0.000002 0.000415 0.000343 -0.048098 6 C 0.000000 0.000000 0.000000 0.000845 0.000192 0.000968 7 H 0.460083 -0.002133 0.002314 0.002134 -0.000485 0.001577 8 H -0.002133 0.466463 -0.021615 0.000057 -0.000062 0.000000 9 H 0.002314 -0.021615 0.468213 0.002199 0.000058 0.000004 10 H 0.002134 0.000057 0.002199 0.488021 -0.022500 0.003074 11 H -0.000485 -0.000062 0.000058 -0.022500 0.512152 -0.000965 12 H 0.001577 0.000000 0.000004 0.003074 -0.000965 0.512161 13 H 0.000191 -0.000009 0.000054 -0.001116 0.003073 -0.022501 14 H 0.000002 0.000000 0.000000 0.000191 0.001575 -0.000488 15 H 0.000000 0.000000 0.000000 -0.000009 0.000000 -0.000062 16 H 0.000000 0.000000 0.000000 0.000055 0.000004 0.000057 13 14 15 16 1 C 0.000416 -0.000063 0.000001 -0.000002 2 C 0.000842 0.000000 0.000000 0.000000 3 C -0.042667 -0.000070 -0.000068 0.000055 4 C 0.389208 -0.040292 0.002630 -0.001870 5 C -0.047362 0.397889 -0.051322 -0.054740 6 C 0.001736 -0.040755 0.396083 0.399772 7 H 0.000191 0.000002 0.000000 0.000000 8 H -0.000009 0.000000 0.000000 0.000000 9 H 0.000054 0.000000 0.000000 0.000000 10 H -0.001116 0.000191 -0.000009 0.000055 11 H 0.003073 0.001575 0.000000 0.000004 12 H -0.022501 -0.000488 -0.000062 0.000057 13 H 0.488012 0.002133 0.000057 0.002199 14 H 0.002133 0.460073 -0.002133 0.002314 15 H 0.000057 -0.002133 0.466460 -0.021615 16 H 0.002199 0.002314 -0.021615 0.468213 Mulliken atomic charges: 1 1 C -0.207072 2 C -0.419509 3 C -0.452638 4 C -0.452666 5 C -0.207081 6 C -0.419497 7 H 0.219619 8 H 0.209977 9 H 0.205558 10 H 0.225732 11 H 0.218349 12 H 0.218333 13 H 0.225734 14 H 0.219625 15 H 0.209978 16 H 0.205558 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012547 2 C -0.003974 3 C -0.008557 4 C -0.008599 5 C 0.012544 6 C -0.003961 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 894.9342 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.2021 Z= 0.0002 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1947 YY= -37.1306 ZZ= -40.7041 XY= 0.0009 XZ= 1.8713 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1849 YY= 1.8792 ZZ= -1.6943 XY= 0.0009 XZ= 1.8713 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0045 YYY= -0.0835 ZZZ= 0.0008 XYY= -0.0032 XXY= 4.8106 XXZ= 0.0009 XZZ= 0.0057 YZZ= -0.7228 YYZ= -0.0005 XYZ= -5.0204 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.2852 YYYY= -120.6673 ZZZZ= -94.9311 XXXY= 0.0228 XXXZ= 41.5966 YYYX= -0.0045 YYYZ= 0.0020 ZZZX= 1.2387 ZZZY= -0.0094 XXYY= -185.2419 XXZZ= -198.6901 YYZZ= -33.6506 XXYZ= -0.0044 YYXZ= -1.9394 ZZXY= 0.0034 N-N= 2.132943384226D+02 E-N=-9.647691955403D+02 KE= 2.312826671149D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|20-Mar-2011|0||# opt freq hf/ 3-21g geom=connectivity||Anti_1_HF_OPTFREQ_kga08||0,1|C,-0.3150718566, -4.0369423161,-2.2320091974|C,-0.4404277764,-3.7836875974,-3.517381432 9|C,-1.4352204532,-3.9502301271,-1.224861835|C,-1.1731207607,-2.829782 0821,-0.1823711272|C,-2.255661999,-2.7921767872,0.8680000106|C,-3.0926 869636,-1.7925569224,1.0474029209|H,0.6468183222,-4.3131919749,-1.8339 290455|H,0.3926577764,-3.8469288659,-4.1913016361|H,-1.3835413204,-3.5 046698566,-3.9503318227|H,-2.3763204818,-3.753537874,-1.7247106434|H,- 1.5305109398,-4.8985212509,-0.7024084353|H,-0.2115311896,-3.0105767652 ,0.2908489134|H,-1.1136790139,-1.8773936808,-0.6958242546|H,-2.3315162 46,-3.6694857414,1.4881505607|H,-3.8557102226,-1.8207951025,1.80185375 25|H,-3.0479138751,-0.9018150556,0.4479552721||Version=IA32W-G03RevE.0 1|State=1-A|HF=-231.6926023|RMSD=2.378e-009|RMSF=3.395e-005|Thermal=0. |Dipole=0.0396548,-0.051675,0.0456119|PG=C01 [X(C6H10)]||@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 20 10:49:12 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1,46=1/3; 99//99; ----------------------- Anti_1_HF_OPTFREQ_kga08 ----------------------- Redundant internal coordinates taken from checkpoint file: H:\COMP_MODULE_3\CONFORMERS\Anti_1_HF_OPTFREQ_kga08.chk Charge = 0 Multiplicity = 1 C,0,-0.3150718566,-4.0369423161,-2.2320091974 C,0,-0.4404277764,-3.7836875974,-3.5173814329 C,0,-1.4352204532,-3.9502301271,-1.224861835 C,0,-1.1731207607,-2.8297820821,-0.1823711272 C,0,-2.255661999,-2.7921767872,0.8680000106 C,0,-3.0926869636,-1.7925569224,1.0474029209 H,0,0.6468183222,-4.3131919749,-1.8339290455 H,0,0.3926577764,-3.8469288659,-4.1913016361 H,0,-1.3835413204,-3.5046698566,-3.9503318227 H,0,-2.3763204818,-3.753537874,-1.7247106434 H,0,-1.5305109398,-4.8985212509,-0.7024084353 H,0,-0.2115311896,-3.0105767652,0.2908489134 H,0,-1.1136790139,-1.8773936808,-0.6958242546 H,0,-2.331516246,-3.6694857414,1.4881505607 H,0,-3.8557102226,-1.8207951025,1.8018537525 H,0,-3.0479138751,-0.9018150556,0.4479552721 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5088 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.077 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0734 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0746 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5527 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0836 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.0869 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5088 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0869 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0836 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3161 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.077 calculate D2E/DX2 analytically ! ! R14 R(6,15) 1.0734 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.0746 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.7612 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6967 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 115.5341 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 121.8656 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.807 calculate D2E/DX2 analytically ! ! A6 A(8,2,9) 116.3273 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 111.3654 calculate D2E/DX2 analytically ! ! A8 A(1,3,10) 110.3213 calculate D2E/DX2 analytically ! ! A9 A(1,3,11) 109.6217 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 108.9853 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 108.7635 calculate D2E/DX2 analytically ! ! A12 A(10,3,11) 107.6958 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.3627 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 108.762 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 108.9868 calculate D2E/DX2 analytically ! ! A16 A(5,4,12) 109.622 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 110.3229 calculate D2E/DX2 analytically ! ! A18 A(12,4,13) 107.6966 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 124.76 calculate D2E/DX2 analytically ! ! A20 A(4,5,14) 115.5351 calculate D2E/DX2 analytically ! ! A21 A(6,5,14) 119.697 calculate D2E/DX2 analytically ! ! A22 A(5,6,15) 121.8657 calculate D2E/DX2 analytically ! ! A23 A(5,6,16) 121.8066 calculate D2E/DX2 analytically ! ! A24 A(15,6,16) 116.3275 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) 179.135 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,9) -1.0318 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,8) 0.2062 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) -179.9607 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,4) -115.1579 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,10) 5.9996 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,11) 124.4338 calculate D2E/DX2 analytically ! ! D8 D(7,1,3,4) 63.8109 calculate D2E/DX2 analytically ! ! D9 D(7,1,3,10) -175.0316 calculate D2E/DX2 analytically ! ! D10 D(7,1,3,11) -56.5974 calculate D2E/DX2 analytically ! ! D11 D(1,3,4,5) -176.9228 calculate D2E/DX2 analytically ! ! D12 D(1,3,4,12) -56.0127 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,13) 61.1412 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,5) 61.1425 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,12) -177.9474 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,13) -60.7935 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,5) -56.0104 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,12) 64.8996 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,13) -177.9465 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) -115.102 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) 63.8678 calculate D2E/DX2 analytically ! ! D22 D(12,4,5,6) 124.493 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,14) -56.5372 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,6) 6.0568 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,14) -174.9735 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,15) 179.1261 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,16) -1.0397 calculate D2E/DX2 analytically ! ! D28 D(14,5,6,15) 0.1963 calculate D2E/DX2 analytically ! ! D29 D(14,5,6,16) -179.9696 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315072 -4.036942 -2.232009 2 6 0 -0.440428 -3.783688 -3.517381 3 6 0 -1.435220 -3.950230 -1.224862 4 6 0 -1.173121 -2.829782 -0.182371 5 6 0 -2.255662 -2.792177 0.868000 6 6 0 -3.092687 -1.792557 1.047403 7 1 0 0.646818 -4.313192 -1.833929 8 1 0 0.392658 -3.846929 -4.191302 9 1 0 -1.383541 -3.504670 -3.950332 10 1 0 -2.376320 -3.753538 -1.724711 11 1 0 -1.530511 -4.898521 -0.702408 12 1 0 -0.211531 -3.010577 0.290849 13 1 0 -1.113679 -1.877394 -0.695824 14 1 0 -2.331516 -3.669486 1.488151 15 1 0 -3.855710 -1.820795 1.801854 16 1 0 -3.047914 -0.901815 0.447955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316068 0.000000 3 C 1.508840 2.504595 0.000000 4 C 2.528735 3.545288 1.552703 0.000000 5 C 3.863339 4.848684 2.528692 1.508837 0.000000 6 C 4.848397 5.642370 3.544846 2.504579 1.316068 7 H 1.077040 2.072798 2.199452 2.870597 4.247152 8 H 2.091844 1.073406 3.485911 4.422417 5.807119 9 H 2.092265 1.074598 2.762133 3.833703 4.948188 10 H 2.141592 2.638609 1.083608 2.163290 2.767837 11 H 2.135249 3.217951 1.086873 2.162833 2.725567 12 H 2.725612 3.892649 2.162809 1.086866 2.135245 13 H 2.767903 3.471082 2.163312 1.083610 2.141611 14 H 4.247430 5.352066 2.870993 2.199460 1.077038 15 H 5.806848 6.619015 4.422021 3.485899 2.091846 16 H 4.947692 5.552303 3.833006 2.762104 2.092264 6 7 8 9 10 6 C 0.000000 7 H 5.351596 0.000000 8 H 6.619071 2.416445 0.000000 9 H 5.552465 3.042241 1.824854 0.000000 10 H 3.470337 3.076444 3.709452 2.449681 0.000000 11 H 3.892204 2.522640 4.120291 3.537432 1.752565 12 H 3.218230 2.635954 4.599370 4.427793 3.049719 13 H 2.638657 3.213681 4.285613 3.648654 2.484510 14 H 2.072800 4.507887 6.301491 5.522944 3.214273 15 H 1.073405 6.301089 7.620483 6.483417 4.284944 16 H 1.074599 5.522276 6.483358 5.374934 3.647443 11 12 13 14 15 11 H 0.000000 12 H 2.508107 0.000000 13 H 3.049755 1.752569 0.000000 14 H 2.636415 2.522306 3.076437 0.000000 15 H 4.598943 4.120529 3.709492 2.416451 0.000000 16 H 4.427133 3.537884 2.449745 3.042241 1.824856 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929595 -0.346659 -0.088250 2 6 0 -2.821295 0.617468 -0.002427 3 6 0 -0.558144 -0.308436 0.539650 4 6 0 0.558279 -0.309431 -0.539463 5 6 0 1.929695 -0.346667 0.088567 6 6 0 2.821073 0.617687 0.001951 7 1 0 -2.156701 -1.234714 -0.653756 8 1 0 -3.780054 0.546775 -0.479901 9 1 0 -2.630242 1.517938 0.552021 10 1 0 -0.451259 0.575922 1.156652 11 1 0 -0.425782 -1.176296 1.180426 12 1 0 0.425847 -1.178428 -1.178669 13 1 0 0.451478 0.573832 -1.158050 14 1 0 2.157067 -1.234154 0.654852 15 1 0 3.779773 0.547802 0.479663 16 1 0 2.629792 1.517550 -0.553406 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4112614 1.4220917 1.3775543 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2943384226 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: H:\COMP_MODULE_3\CONFORMERS\Anti_1_HF_OPTFREQ_kga08.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692602320 A.U. after 1 cycles Convg = 0.2931D-09 -V/T = 2.0018 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.84D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 20 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.54D-15 Conv= 1.00D-12. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 57.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.17262 -11.17239 -11.16820 -11.16799 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09899 -1.05386 -0.97651 -0.86591 Alpha occ. eigenvalues -- -0.75995 -0.75534 -0.66086 -0.63384 -0.60301 Alpha occ. eigenvalues -- -0.59555 -0.54876 -0.51601 -0.50736 -0.48287 Alpha occ. eigenvalues -- -0.46334 -0.37327 -0.35179 Alpha virt. eigenvalues -- 0.18367 0.19672 0.27885 0.29812 0.30482 Alpha virt. eigenvalues -- 0.30704 0.33668 0.35885 0.36287 0.36851 Alpha virt. eigenvalues -- 0.38328 0.39352 0.43964 0.51374 0.52704 Alpha virt. eigenvalues -- 0.60498 0.60506 0.86229 0.89313 0.93989 Alpha virt. eigenvalues -- 0.94996 0.97510 0.99921 1.01450 1.01996 Alpha virt. eigenvalues -- 1.08624 1.10564 1.12085 1.12155 1.12703 Alpha virt. eigenvalues -- 1.16562 1.19381 1.28795 1.31662 1.34269 Alpha virt. eigenvalues -- 1.36630 1.38629 1.39102 1.41122 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47147 1.62023 1.64193 1.73408 Alpha virt. eigenvalues -- 1.73435 1.79839 1.99836 2.14841 2.23389 Alpha virt. eigenvalues -- 2.53131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269471 0.545290 0.272565 -0.081831 0.004568 -0.000035 2 C 0.545290 5.194354 -0.079752 0.000818 -0.000035 0.000000 3 C 0.272565 -0.079752 5.464760 0.233777 -0.081849 0.000815 4 C -0.081831 0.000818 0.233777 5.464757 0.272585 -0.079768 5 C 0.004568 -0.000035 -0.081849 0.272585 5.269479 0.545272 6 C -0.000035 0.000000 0.000815 -0.079768 0.545272 5.194371 7 H 0.397885 -0.040755 -0.040296 -0.000073 -0.000063 0.000000 8 H -0.051323 0.396084 0.002630 -0.000068 0.000001 0.000000 9 H -0.054739 0.399771 -0.001869 0.000054 -0.000002 0.000000 10 H -0.047368 0.001737 0.389204 -0.042670 0.000415 0.000845 11 H -0.048104 0.000963 0.385484 -0.050076 0.000343 0.000192 12 H 0.000342 0.000192 -0.050079 0.385484 -0.048098 0.000968 13 H 0.000416 0.000842 -0.042667 0.389208 -0.047362 0.001736 14 H -0.000063 0.000000 -0.000070 -0.040292 0.397889 -0.040755 15 H 0.000001 0.000000 -0.000068 0.002630 -0.051322 0.396083 16 H -0.000002 0.000000 0.000055 -0.001870 -0.054740 0.399772 7 8 9 10 11 12 1 C 0.397885 -0.051323 -0.054739 -0.047368 -0.048104 0.000342 2 C -0.040755 0.396084 0.399771 0.001737 0.000963 0.000192 3 C -0.040296 0.002630 -0.001869 0.389204 0.385484 -0.050079 4 C -0.000073 -0.000068 0.000054 -0.042670 -0.050076 0.385484 5 C -0.000063 0.000001 -0.000002 0.000415 0.000343 -0.048098 6 C 0.000000 0.000000 0.000000 0.000845 0.000192 0.000968 7 H 0.460083 -0.002133 0.002314 0.002134 -0.000485 0.001577 8 H -0.002133 0.466463 -0.021615 0.000057 -0.000062 0.000000 9 H 0.002314 -0.021615 0.468213 0.002199 0.000058 0.000004 10 H 0.002134 0.000057 0.002199 0.488021 -0.022500 0.003074 11 H -0.000485 -0.000062 0.000058 -0.022500 0.512152 -0.000965 12 H 0.001577 0.000000 0.000004 0.003074 -0.000965 0.512161 13 H 0.000191 -0.000009 0.000054 -0.001116 0.003073 -0.022501 14 H 0.000002 0.000000 0.000000 0.000191 0.001575 -0.000488 15 H 0.000000 0.000000 0.000000 -0.000009 0.000000 -0.000062 16 H 0.000000 0.000000 0.000000 0.000055 0.000004 0.000057 13 14 15 16 1 C 0.000416 -0.000063 0.000001 -0.000002 2 C 0.000842 0.000000 0.000000 0.000000 3 C -0.042667 -0.000070 -0.000068 0.000055 4 C 0.389208 -0.040292 0.002630 -0.001870 5 C -0.047362 0.397889 -0.051322 -0.054740 6 C 0.001736 -0.040755 0.396083 0.399772 7 H 0.000191 0.000002 0.000000 0.000000 8 H -0.000009 0.000000 0.000000 0.000000 9 H 0.000054 0.000000 0.000000 0.000000 10 H -0.001116 0.000191 -0.000009 0.000055 11 H 0.003073 0.001575 0.000000 0.000004 12 H -0.022501 -0.000488 -0.000062 0.000057 13 H 0.488012 0.002133 0.000057 0.002199 14 H 0.002133 0.460073 -0.002133 0.002314 15 H 0.000057 -0.002133 0.466460 -0.021615 16 H 0.002199 0.002314 -0.021615 0.468213 Mulliken atomic charges: 1 1 C -0.207072 2 C -0.419509 3 C -0.452638 4 C -0.452666 5 C -0.207081 6 C -0.419497 7 H 0.219619 8 H 0.209977 9 H 0.205558 10 H 0.225732 11 H 0.218349 12 H 0.218333 13 H 0.225734 14 H 0.219625 15 H 0.209978 16 H 0.205558 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012547 2 C -0.003974 3 C -0.008557 4 C -0.008599 5 C 0.012544 6 C -0.003961 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.028407 2 C -0.144694 3 C 0.079454 4 C 0.079461 5 C 0.028406 6 C -0.144687 7 H 0.010062 8 H 0.031542 9 H 0.036685 10 H -0.017684 11 H -0.023788 12 H -0.023779 13 H -0.017683 14 H 0.010066 15 H 0.031546 16 H 0.036686 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.038469 2 C -0.076467 3 C 0.037982 4 C 0.037999 5 C 0.038472 6 C -0.076455 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 894.9342 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.2021 Z= 0.0002 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1947 YY= -37.1306 ZZ= -40.7041 XY= 0.0009 XZ= 1.8713 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1849 YY= 1.8792 ZZ= -1.6943 XY= 0.0009 XZ= 1.8713 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0045 YYY= -0.0835 ZZZ= 0.0008 XYY= -0.0032 XXY= 4.8106 XXZ= 0.0009 XZZ= 0.0057 YZZ= -0.7228 YYZ= -0.0005 XYZ= -5.0204 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.2852 YYYY= -120.6673 ZZZZ= -94.9311 XXXY= 0.0228 XXXZ= 41.5966 YYYX= -0.0045 YYYZ= 0.0020 ZZZX= 1.2387 ZZZY= -0.0094 XXYY= -185.2419 XXZZ= -198.6901 YYZZ= -33.6506 XXYZ= -0.0044 YYXZ= -1.9394 ZZXY= 0.0034 N-N= 2.132943384226D+02 E-N=-9.647691955285D+02 KE= 2.312826671065D+02 Exact polarizability: 77.811 0.003 58.026 5.611 -0.008 36.503 Approx polarizability: 54.887 0.002 54.226 4.578 -0.009 32.495 Full mass-weighted force constant matrix: Low frequencies --- -1.8583 -0.0008 -0.0008 0.0005 0.9674 2.2689 Low frequencies --- 76.2749 98.2528 109.2098 Diagonal vibrational polarizability: 1.7116803 1.5881693 3.7404647 Diagonal vibrational hyperpolarizability: -0.0019006 -35.8070878 0.0085565 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 76.2749 98.2526 109.2086 Red. masses -- 2.8360 2.0434 2.4965 Frc consts -- 0.0097 0.0116 0.0175 IR Inten -- 0.0142 0.0036 0.1352 Raman Activ -- 10.9373 6.8145 2.7196 Depolar (P) -- 0.7334 0.7499 0.7500 Depolar (U) -- 0.8462 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.07 0.00 -0.07 0.13 0.03 0.08 -0.03 2 6 0.17 0.15 -0.06 0.00 -0.05 -0.10 -0.08 -0.04 0.12 3 6 0.02 -0.14 0.02 0.04 0.11 0.04 0.06 0.16 -0.10 4 6 -0.02 -0.14 -0.02 -0.04 0.11 -0.04 0.06 -0.16 -0.10 5 6 0.00 -0.02 -0.07 0.00 -0.07 -0.13 0.03 -0.08 -0.03 6 6 -0.17 0.15 0.06 0.00 -0.05 0.10 -0.08 0.04 0.12 7 1 -0.16 -0.05 0.19 -0.02 -0.22 0.37 0.08 0.09 -0.08 8 1 0.16 0.26 -0.04 -0.02 -0.18 -0.04 -0.11 -0.12 0.20 9 1 0.34 0.19 -0.18 0.02 0.11 -0.35 -0.14 -0.06 0.18 10 1 0.10 -0.17 0.05 0.01 0.17 -0.04 0.12 0.29 -0.30 11 1 0.00 -0.17 -0.02 0.15 0.17 0.10 0.02 0.30 0.10 12 1 0.00 -0.17 0.02 -0.15 0.17 -0.10 0.02 -0.30 0.10 13 1 -0.10 -0.17 -0.05 -0.01 0.17 0.04 0.12 -0.29 -0.30 14 1 0.16 -0.05 -0.19 0.02 -0.22 -0.37 0.08 -0.09 -0.08 15 1 -0.16 0.26 0.04 0.02 -0.18 0.04 -0.11 0.12 0.20 16 1 -0.34 0.19 0.18 -0.02 0.11 0.35 -0.14 0.06 0.18 4 5 6 A A A Frequencies -- 245.3801 376.8690 467.7713 Red. masses -- 1.8928 2.7025 1.9817 Frc consts -- 0.0671 0.2261 0.2555 IR Inten -- 0.3160 0.0643 0.0031 Raman Activ -- 2.9955 9.6055 5.3018 Depolar (P) -- 0.7500 0.4957 0.3640 Depolar (U) -- 0.8571 0.6629 0.5337 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 -0.07 0.19 -0.01 -0.02 0.03 0.10 0.09 2 6 -0.04 -0.03 -0.05 0.15 -0.06 0.01 -0.09 0.01 -0.05 3 6 -0.02 0.02 0.14 0.09 0.06 0.06 0.05 -0.08 0.08 4 6 -0.02 -0.02 0.14 -0.09 0.06 -0.06 -0.05 -0.08 -0.08 5 6 0.07 -0.08 -0.07 -0.19 -0.01 0.02 -0.03 0.10 -0.09 6 6 -0.04 0.03 -0.05 -0.15 -0.06 -0.01 0.09 0.01 0.05 7 1 0.26 0.19 -0.32 0.36 0.09 -0.23 0.12 0.14 -0.01 8 1 0.07 -0.02 -0.28 0.24 0.01 -0.18 0.03 -0.16 -0.28 9 1 -0.26 -0.13 0.18 0.03 -0.17 0.23 -0.38 0.04 -0.01 10 1 -0.04 0.01 0.15 0.09 0.09 0.01 0.21 -0.19 0.20 11 1 -0.11 -0.01 0.12 0.17 0.08 0.06 0.01 -0.21 -0.09 12 1 -0.11 0.01 0.12 -0.17 0.08 -0.06 -0.01 -0.21 0.09 13 1 -0.04 -0.01 0.15 -0.09 0.09 -0.01 -0.21 -0.19 -0.20 14 1 0.26 -0.19 -0.32 -0.36 0.09 0.23 -0.12 0.14 0.01 15 1 0.07 0.02 -0.28 -0.24 0.01 0.18 -0.03 -0.16 0.28 16 1 -0.26 0.13 0.18 -0.03 -0.17 -0.23 0.38 0.04 0.01 7 8 9 A A A Frequencies -- 478.4570 688.5329 741.2109 Red. masses -- 1.8389 1.5078 1.4857 Frc consts -- 0.2480 0.4212 0.4809 IR Inten -- 1.4725 7.3726 28.3363 Raman Activ -- 0.2323 15.0001 7.1919 Depolar (P) -- 0.7500 0.5226 0.7500 Depolar (U) -- 0.8571 0.6865 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.10 0.07 -0.10 -0.07 0.06 -0.05 -0.04 0.11 2 6 -0.10 0.00 -0.03 -0.02 0.03 -0.01 -0.01 0.02 -0.01 3 6 0.09 -0.04 -0.03 -0.03 0.00 0.05 0.03 -0.01 -0.06 4 6 0.09 0.04 -0.03 0.03 0.00 -0.05 0.03 0.01 -0.06 5 6 0.03 -0.10 0.07 0.10 -0.07 -0.06 -0.05 0.04 0.11 6 6 -0.10 0.00 -0.03 0.02 0.03 0.01 -0.01 -0.02 -0.01 7 1 0.00 0.04 0.18 0.00 0.07 -0.20 0.03 0.11 -0.15 8 1 -0.09 -0.27 -0.02 0.13 0.30 -0.37 0.19 0.19 -0.44 9 1 -0.28 0.14 -0.20 -0.07 -0.13 0.26 -0.18 -0.10 0.24 10 1 0.22 -0.19 0.17 -0.07 0.13 -0.12 0.08 0.04 -0.14 11 1 0.03 -0.20 -0.23 0.09 0.13 0.20 0.21 0.06 0.00 12 1 0.03 0.20 -0.23 -0.09 0.13 -0.20 0.21 -0.06 0.00 13 1 0.22 0.19 0.17 0.07 0.13 0.12 0.08 -0.04 -0.14 14 1 0.00 -0.04 0.18 0.00 0.07 0.20 0.03 -0.11 -0.15 15 1 -0.09 0.27 -0.02 -0.13 0.30 0.37 0.19 -0.19 -0.44 16 1 -0.28 -0.14 -0.20 0.07 -0.13 -0.26 -0.18 0.10 0.24 10 11 12 A A A Frequencies -- 859.5953 971.6568 1032.3978 Red. masses -- 1.2352 3.2593 2.0690 Frc consts -- 0.5378 1.8130 1.2993 IR Inten -- 0.7597 0.3428 0.4091 Raman Activ -- 0.3418 0.5498 7.5510 Depolar (P) -- 0.0203 0.7500 0.2218 Depolar (U) -- 0.0398 0.8571 0.3631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.01 -0.12 -0.05 -0.10 0.04 0.01 0.09 2 6 0.00 -0.01 -0.01 -0.12 0.04 -0.03 0.07 -0.01 0.05 3 6 -0.02 0.08 0.01 0.22 -0.03 0.11 -0.13 0.01 -0.12 4 6 0.02 0.08 -0.01 0.22 0.03 0.11 0.13 0.01 0.12 5 6 0.03 -0.04 -0.01 -0.12 0.05 -0.10 -0.04 0.01 -0.09 6 6 0.00 -0.01 0.01 -0.12 -0.04 -0.03 -0.07 -0.01 -0.05 7 1 0.06 -0.04 -0.01 -0.13 -0.06 -0.09 -0.09 0.07 0.04 8 1 0.01 0.15 -0.04 -0.24 0.35 0.16 0.27 -0.26 -0.31 9 1 0.11 -0.07 0.05 0.18 -0.05 0.02 -0.27 0.10 -0.01 10 1 -0.12 -0.20 0.42 0.12 0.04 0.03 -0.27 -0.02 -0.05 11 1 0.09 -0.21 -0.40 0.26 0.04 0.20 -0.17 0.00 -0.12 12 1 -0.09 -0.21 0.40 0.26 -0.04 0.20 0.17 0.00 0.12 13 1 0.12 -0.20 -0.42 0.12 -0.04 0.03 0.27 -0.02 0.05 14 1 -0.06 -0.04 0.01 -0.13 0.06 -0.09 0.09 0.07 -0.04 15 1 -0.01 0.15 0.04 -0.24 -0.35 0.16 -0.27 -0.26 0.31 16 1 -0.11 -0.07 -0.05 0.18 0.05 0.02 0.27 0.10 0.01 13 14 15 A A A Frequencies -- 1062.8270 1069.3759 1112.5065 Red. masses -- 3.5453 1.2852 1.2389 Frc consts -- 2.3596 0.8660 0.9034 IR Inten -- 4.9824 7.3830 122.3153 Raman Activ -- 26.7686 0.1170 0.5319 Depolar (P) -- 0.4478 0.7497 0.7500 Depolar (U) -- 0.6186 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.01 0.01 0.00 -0.02 0.00 0.00 -0.01 2 6 0.03 -0.01 -0.01 0.03 0.04 0.02 -0.04 -0.04 0.09 3 6 -0.23 -0.01 0.24 0.01 -0.10 0.01 0.00 0.00 0.00 4 6 0.23 -0.01 -0.24 0.01 0.10 0.01 0.00 0.00 0.00 5 6 -0.05 0.03 0.01 0.01 0.00 -0.02 0.00 0.00 -0.01 6 6 -0.03 -0.01 0.01 0.03 -0.04 0.02 -0.04 0.04 0.09 7 1 0.15 -0.04 0.08 -0.25 0.11 -0.09 0.06 0.10 -0.19 8 1 -0.08 -0.10 0.24 0.04 -0.31 0.04 0.13 0.12 -0.27 9 1 0.10 -0.03 -0.01 -0.27 0.15 -0.07 0.20 0.26 -0.48 10 1 -0.19 0.04 0.17 -0.22 0.10 -0.22 -0.02 0.00 0.00 11 1 -0.36 -0.01 0.27 0.15 0.11 0.26 0.00 0.01 0.02 12 1 0.36 -0.01 -0.27 0.15 -0.11 0.26 0.00 -0.01 0.02 13 1 0.19 0.04 -0.17 -0.22 -0.10 -0.22 -0.02 0.00 0.00 14 1 -0.15 -0.04 -0.07 -0.25 -0.11 -0.09 0.06 -0.10 -0.19 15 1 0.08 -0.11 -0.24 0.04 0.31 0.03 0.13 -0.12 -0.27 16 1 -0.09 -0.02 0.02 -0.27 -0.15 -0.07 0.20 -0.26 -0.48 16 17 18 A A A Frequencies -- 1112.8187 1160.5284 1167.2559 Red. masses -- 1.2406 1.1655 1.2166 Frc consts -- 0.9052 0.9248 0.9766 IR Inten -- 25.9110 1.1199 4.4644 Raman Activ -- 2.4406 5.9995 2.1081 Depolar (P) -- 0.7080 0.7462 0.7500 Depolar (U) -- 0.8291 0.8547 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.04 0.04 -0.04 -0.03 -0.03 0.07 2 6 0.04 0.04 -0.08 -0.03 -0.03 0.02 0.01 0.02 -0.05 3 6 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.01 -0.01 4 6 0.00 0.00 0.02 0.01 0.00 0.01 -0.01 -0.01 -0.01 5 6 0.00 -0.01 -0.01 -0.04 0.04 0.04 -0.03 0.03 0.07 6 6 -0.04 0.04 0.08 0.03 -0.03 -0.02 0.01 -0.02 -0.05 7 1 -0.10 -0.09 0.19 -0.04 -0.24 0.44 0.25 0.23 -0.45 8 1 -0.11 -0.15 0.24 0.09 0.27 -0.27 -0.16 -0.13 0.33 9 1 -0.24 -0.24 0.48 0.07 -0.12 0.13 0.08 0.04 -0.10 10 1 0.00 0.00 -0.01 0.14 0.00 -0.04 0.03 -0.01 0.02 11 1 0.02 -0.01 -0.04 -0.17 -0.01 0.00 0.05 0.00 -0.02 12 1 -0.02 -0.01 0.04 0.17 -0.01 0.00 0.05 0.00 -0.02 13 1 0.00 0.00 0.01 -0.14 0.00 0.04 0.03 0.01 0.02 14 1 0.10 -0.09 -0.19 0.04 -0.24 -0.44 0.25 -0.23 -0.45 15 1 0.11 -0.15 -0.24 -0.09 0.27 0.26 -0.16 0.13 0.33 16 1 0.24 -0.24 -0.48 -0.07 -0.12 -0.13 0.08 -0.04 -0.10 19 20 21 A A A Frequencies -- 1205.2044 1293.8481 1379.9062 Red. masses -- 1.4972 1.8854 1.3472 Frc consts -- 1.2813 1.8596 1.5114 IR Inten -- 0.3539 3.6172 0.4546 Raman Activ -- 8.8986 4.1753 3.9903 Depolar (P) -- 0.3597 0.7500 0.5749 Depolar (U) -- 0.5290 0.8571 0.7301 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.10 -0.08 -0.08 -0.04 -0.07 -0.05 -0.03 2 6 -0.02 -0.02 -0.05 0.07 0.02 0.04 0.05 0.01 0.02 3 6 -0.03 0.00 -0.08 0.05 0.13 0.02 0.02 0.06 0.03 4 6 0.03 0.00 0.08 0.05 -0.13 0.02 -0.02 0.06 -0.03 5 6 -0.01 0.01 -0.10 -0.08 0.08 -0.04 0.07 -0.05 0.03 6 6 0.02 -0.02 0.05 0.07 -0.02 0.04 -0.05 0.01 -0.02 7 1 0.41 0.06 -0.13 -0.29 0.04 -0.15 -0.09 -0.01 -0.09 8 1 -0.13 0.16 0.16 0.15 -0.28 -0.10 0.11 -0.19 -0.06 9 1 0.24 -0.12 0.04 -0.25 0.11 -0.02 -0.10 0.05 -0.01 10 1 0.21 -0.02 -0.10 0.07 -0.08 0.31 0.49 -0.01 0.05 11 1 -0.31 0.00 -0.02 -0.12 -0.08 -0.20 -0.40 -0.03 -0.01 12 1 0.31 0.00 0.02 -0.12 0.07 -0.20 0.40 -0.03 0.01 13 1 -0.21 -0.02 0.10 0.07 0.08 0.31 -0.49 -0.01 -0.05 14 1 -0.41 0.06 0.13 -0.29 -0.04 -0.15 0.09 -0.01 0.09 15 1 0.13 0.16 -0.16 0.15 0.28 -0.10 -0.11 -0.19 0.06 16 1 -0.24 -0.12 -0.04 -0.25 -0.11 -0.02 0.10 0.05 0.01 22 23 24 A A A Frequencies -- 1429.2946 1443.5207 1465.7641 Red. masses -- 1.2780 1.1022 1.2702 Frc consts -- 1.5383 1.3532 1.6079 IR Inten -- 0.1586 0.0111 0.2591 Raman Activ -- 4.2699 48.8869 23.1405 Depolar (P) -- 0.7500 0.7500 0.1797 Depolar (U) -- 0.8571 0.8571 0.3046 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.05 -0.02 0.01 0.01 -0.01 -0.05 -0.04 2 6 -0.01 -0.02 -0.02 0.02 -0.03 -0.01 -0.01 0.08 0.04 3 6 0.08 0.00 -0.04 -0.01 -0.04 0.01 0.00 -0.01 -0.01 4 6 0.08 0.00 -0.04 -0.01 0.04 0.01 0.00 -0.01 0.01 5 6 0.01 -0.01 0.05 -0.02 -0.01 0.01 0.01 -0.05 0.04 6 6 -0.01 0.02 -0.02 0.02 0.03 -0.01 0.01 0.08 -0.04 7 1 -0.13 0.10 -0.05 -0.19 0.10 -0.06 0.53 -0.29 0.10 8 1 -0.02 0.08 -0.01 0.04 -0.08 -0.02 0.00 0.01 0.01 9 1 0.06 -0.06 0.03 0.11 -0.07 0.01 -0.27 0.18 -0.03 10 1 -0.41 -0.02 0.07 0.51 0.02 -0.17 -0.05 -0.01 -0.01 11 1 -0.51 0.01 0.11 -0.33 0.01 0.15 0.03 0.00 0.00 12 1 -0.51 -0.01 0.11 -0.33 0.00 0.15 -0.03 0.00 0.00 13 1 -0.41 0.02 0.07 0.51 -0.02 -0.17 0.05 -0.01 0.01 14 1 -0.13 -0.10 -0.05 -0.19 -0.10 -0.06 -0.53 -0.29 -0.10 15 1 -0.02 -0.08 -0.01 0.04 0.08 -0.02 0.00 0.01 -0.01 16 1 0.06 0.06 0.03 0.11 0.07 0.01 0.27 0.18 0.03 25 26 27 A A A Frequencies -- 1473.9256 1497.5774 1613.7177 Red. masses -- 1.2564 1.3141 1.1778 Frc consts -- 1.6082 1.7364 1.8070 IR Inten -- 0.7559 2.2537 2.8204 Raman Activ -- 3.1013 11.8477 25.9526 Depolar (P) -- 0.7500 0.5589 0.3638 Depolar (U) -- 0.8571 0.7170 0.5335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 0.00 0.01 -0.01 0.07 -0.05 0.01 2 6 0.00 0.06 0.03 0.00 0.00 0.00 0.00 -0.02 -0.01 3 6 0.02 -0.03 -0.01 -0.12 0.00 0.00 -0.01 0.01 0.01 4 6 0.02 0.03 -0.01 0.12 0.00 0.00 0.01 0.01 -0.01 5 6 -0.03 0.06 -0.02 0.00 0.01 0.01 -0.07 -0.05 -0.01 6 6 0.00 -0.06 0.03 0.00 0.00 0.00 0.00 -0.02 0.01 7 1 0.48 -0.25 0.07 0.03 -0.01 0.01 -0.18 0.06 -0.06 8 1 0.02 -0.01 -0.01 0.01 -0.06 0.00 -0.13 0.43 0.16 9 1 -0.24 0.15 -0.02 0.04 0.00 -0.02 -0.38 0.14 -0.11 10 1 0.08 0.01 -0.09 0.44 0.04 -0.16 0.07 0.08 -0.10 11 1 -0.31 0.00 0.10 0.48 -0.02 -0.16 -0.07 -0.09 -0.12 12 1 -0.31 0.00 0.10 -0.48 -0.02 0.16 0.07 -0.09 0.12 13 1 0.08 -0.01 -0.09 -0.44 0.04 0.16 -0.07 0.08 0.10 14 1 0.48 0.25 0.07 -0.03 -0.01 -0.01 0.18 0.06 0.06 15 1 0.02 0.01 -0.01 -0.01 -0.06 0.00 0.13 0.43 -0.16 16 1 -0.23 -0.15 -0.02 -0.04 0.00 0.02 0.38 0.14 0.11 28 29 30 A A A Frequencies -- 1616.4818 1646.5079 1655.8583 Red. masses -- 1.1780 1.0885 1.0990 Frc consts -- 1.8135 1.7386 1.7754 IR Inten -- 0.0529 2.9800 11.4080 Raman Activ -- 12.7412 21.4776 0.8857 Depolar (P) -- 0.7500 0.7445 0.7500 Depolar (U) -- 0.8571 0.8535 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.01 0.02 -0.01 0.00 -0.01 0.01 0.00 2 6 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.02 0.01 0.01 -0.03 0.00 -0.05 0.02 0.00 0.06 4 6 -0.02 -0.01 0.01 0.03 0.00 0.05 0.02 0.00 0.06 5 6 0.07 0.04 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 6 6 0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.19 0.06 -0.06 -0.05 0.01 0.00 0.02 0.00 -0.01 8 1 -0.13 0.44 0.17 -0.03 0.11 0.04 0.02 -0.08 -0.03 9 1 -0.39 0.14 -0.11 -0.10 0.03 -0.02 0.07 -0.02 0.01 10 1 0.10 0.05 -0.08 0.14 -0.29 0.37 -0.12 0.30 -0.37 11 1 -0.05 -0.06 -0.08 0.09 0.30 0.36 -0.07 -0.31 -0.37 12 1 -0.05 0.06 -0.08 -0.09 0.30 -0.36 -0.07 0.31 -0.37 13 1 0.10 -0.05 -0.08 -0.14 -0.29 -0.37 -0.12 -0.30 -0.37 14 1 -0.18 -0.06 -0.06 0.05 0.01 0.00 0.02 0.00 -0.01 15 1 -0.13 -0.44 0.17 0.03 0.11 -0.04 0.02 0.08 -0.03 16 1 -0.39 -0.14 -0.11 0.10 0.03 0.02 0.07 0.02 0.01 31 32 33 A A A Frequencies -- 1856.1377 1858.3024 3191.9629 Red. masses -- 3.9993 4.0681 1.0608 Frc consts -- 8.1181 8.2770 6.3678 IR Inten -- 6.4079 10.1710 9.2084 Raman Activ -- 46.1757 7.1737 129.9562 Depolar (P) -- 0.1044 0.7500 0.1052 Depolar (U) -- 0.1891 0.8571 0.1904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.18 -0.01 0.21 -0.18 0.01 0.00 0.00 0.00 2 6 0.17 -0.18 -0.01 -0.18 0.18 0.01 0.00 0.00 0.00 3 6 0.02 -0.02 0.00 -0.04 0.02 0.00 0.01 -0.02 0.04 4 6 -0.02 -0.02 0.00 -0.04 -0.02 0.00 -0.01 -0.02 -0.04 5 6 0.21 0.18 0.01 0.21 0.18 0.01 0.00 0.00 0.00 6 6 -0.17 -0.18 0.01 -0.17 -0.18 0.01 0.00 0.00 0.00 7 1 0.26 0.02 0.13 -0.26 -0.02 -0.13 0.00 -0.02 -0.01 8 1 0.08 0.27 0.18 -0.08 -0.27 -0.18 0.00 0.00 0.00 9 1 -0.34 -0.02 -0.16 0.33 0.02 0.16 0.00 0.01 0.00 10 1 -0.09 0.02 -0.03 0.13 -0.02 0.01 -0.03 -0.27 -0.17 11 1 0.12 0.01 0.02 -0.09 -0.01 -0.02 -0.08 0.52 -0.36 12 1 -0.12 0.01 -0.02 -0.09 0.01 -0.02 0.08 0.50 0.35 13 1 0.09 0.02 0.03 0.13 0.02 0.01 0.03 -0.27 0.17 14 1 -0.26 0.02 -0.13 -0.26 0.02 -0.13 0.00 -0.02 0.01 15 1 -0.08 0.27 -0.18 -0.08 0.27 -0.18 0.00 0.00 0.00 16 1 0.34 -0.02 0.16 0.33 -0.02 0.16 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 3194.2564 3238.5623 3258.6573 Red. masses -- 1.0684 1.0920 1.1003 Frc consts -- 6.4228 6.7483 6.8842 IR Inten -- 40.6372 6.9426 17.0543 Raman Activ -- 51.6767 74.5573 9.9357 Depolar (P) -- 0.7496 0.7500 0.2210 Depolar (U) -- 0.8569 0.8571 0.3620 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.03 -0.04 0.00 -0.06 -0.02 0.00 -0.06 -0.01 4 6 -0.01 -0.03 -0.04 0.00 0.06 -0.02 0.00 -0.06 0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 -0.02 -0.07 -0.04 -0.03 -0.12 -0.08 8 1 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.00 0.01 9 1 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.02 -0.02 10 1 0.01 0.16 0.09 0.07 0.56 0.38 0.06 0.51 0.35 11 1 0.08 -0.54 0.39 -0.03 0.13 -0.11 -0.04 0.23 -0.18 12 1 0.09 0.56 0.40 -0.03 -0.13 -0.11 0.04 0.23 0.18 13 1 0.01 -0.16 0.10 0.07 -0.56 0.38 -0.06 0.50 -0.35 14 1 0.00 -0.01 0.00 -0.02 0.07 -0.04 0.03 -0.12 0.08 15 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 -0.01 16 1 0.00 0.01 0.00 -0.01 0.02 -0.01 0.01 -0.02 0.02 37 38 39 A A A Frequencies -- 3302.4746 3303.4131 3315.5045 Red. masses -- 1.0718 1.0715 1.0818 Frc consts -- 6.8875 6.8894 7.0061 IR Inten -- 7.1794 37.8525 11.7027 Raman Activ -- 13.0493 38.6727 50.3724 Depolar (P) -- 0.7500 0.6657 0.7500 Depolar (U) -- 0.8571 0.7993 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.01 -0.04 -0.02 0.00 -0.03 -0.02 2 6 0.02 -0.02 0.00 0.02 -0.02 0.00 -0.02 0.04 0.01 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.01 0.04 -0.02 0.01 -0.04 0.02 0.00 0.03 -0.02 6 6 0.02 0.02 0.00 -0.02 -0.02 0.00 -0.02 -0.04 0.01 7 1 0.12 0.46 0.29 0.11 0.43 0.28 0.08 0.33 0.21 8 1 -0.30 -0.03 -0.15 -0.31 -0.03 -0.15 0.27 0.03 0.14 9 1 0.05 0.22 0.14 0.05 0.23 0.14 -0.09 -0.41 -0.25 10 1 0.01 0.06 0.04 0.01 0.09 0.07 0.00 0.02 0.01 11 1 -0.01 0.02 -0.01 -0.01 0.06 -0.05 -0.01 0.01 -0.01 12 1 -0.01 -0.02 -0.01 0.01 0.06 0.05 -0.01 -0.01 -0.01 13 1 0.01 -0.06 0.04 -0.01 0.10 -0.07 0.00 -0.02 0.01 14 1 0.12 -0.45 0.29 -0.11 0.44 -0.28 0.08 -0.33 0.21 15 1 -0.30 0.03 -0.15 0.31 -0.03 0.16 0.27 -0.03 0.14 16 1 0.05 -0.22 0.14 -0.05 0.23 -0.15 -0.09 0.41 -0.25 40 41 42 A A A Frequencies -- 3316.0008 3385.5106 3385.7034 Red. masses -- 1.0830 1.1140 1.1140 Frc consts -- 7.0160 7.5229 7.5235 IR Inten -- 0.4554 34.3405 10.7099 Raman Activ -- 207.1776 8.9245 139.8916 Depolar (P) -- 0.0640 0.7500 0.5725 Depolar (U) -- 0.1203 0.8571 0.7282 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 2 6 0.02 -0.04 -0.01 0.05 0.03 0.04 -0.05 -0.03 -0.04 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.03 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 6 6 -0.02 -0.04 0.01 0.05 -0.03 0.04 0.05 -0.03 0.04 7 1 -0.09 -0.34 -0.22 -0.02 -0.10 -0.06 0.02 0.10 0.06 8 1 -0.26 -0.02 -0.13 -0.49 -0.03 -0.24 0.49 0.03 0.24 9 1 0.09 0.40 0.25 -0.07 -0.37 -0.22 0.07 0.36 0.22 10 1 0.00 -0.03 -0.02 0.00 -0.01 -0.01 0.00 0.02 0.01 11 1 0.01 -0.04 0.03 0.00 0.00 0.00 0.00 0.01 -0.01 12 1 -0.01 -0.04 -0.03 0.00 0.00 0.00 0.00 0.01 0.01 13 1 0.00 -0.03 0.02 0.00 0.01 -0.01 0.00 0.02 -0.01 14 1 0.09 -0.34 0.22 -0.02 0.10 -0.06 -0.02 0.10 -0.06 15 1 0.26 -0.02 0.13 -0.49 0.03 -0.24 -0.49 0.03 -0.24 16 1 -0.09 0.40 -0.25 -0.07 0.36 -0.22 -0.07 0.36 -0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 145.411591269.075151310.10532 X 0.99999 0.00000 0.00454 Y 0.00000 1.00000 -0.00004 Z -0.00454 0.00004 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.59565 0.06825 0.06611 Rotational constants (GHZ): 12.41126 1.42209 1.37755 Zero-point vibrational energy 401700.1 (Joules/Mol) 96.00863 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 109.74 141.36 157.13 353.05 542.23 (Kelvin) 673.02 688.39 990.64 1066.44 1236.76 1398.00 1485.39 1529.17 1538.59 1600.65 1601.10 1669.74 1679.42 1734.02 1861.56 1985.37 2056.43 2076.90 2108.91 2120.65 2154.68 2321.78 2325.75 2368.95 2382.41 2670.56 2673.68 4592.52 4595.82 4659.56 4688.48 4751.52 4752.87 4770.27 4770.98 4870.99 4871.27 Zero-point correction= 0.152999 (Hartree/Particle) Thermal correction to Energy= 0.159956 Thermal correction to Enthalpy= 0.160900 Thermal correction to Gibbs Free Energy= 0.121644 Sum of electronic and zero-point Energies= -231.539603 Sum of electronic and thermal Energies= -231.532647 Sum of electronic and thermal Enthalpies= -231.531702 Sum of electronic and thermal Free Energies= -231.570958 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.374 23.384 82.620 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.983 Vibrational 98.596 17.422 16.508 Vibration 1 0.599 1.965 3.985 Vibration 2 0.604 1.950 3.489 Vibration 3 0.606 1.942 3.283 Vibration 4 0.660 1.770 1.764 Vibration 5 0.747 1.519 1.052 Vibration 6 0.825 1.322 0.744 Vibration 7 0.835 1.298 0.714 Q Log10(Q) Ln(Q) Total Bot 0.111576D-55 -55.952427 -128.835225 Total V=0 0.264426D+15 14.422305 33.208584 Vib (Bot) 0.216887D-68 -68.663767 -158.104167 Vib (Bot) 1 0.270154D+01 0.431611 0.993822 Vib (Bot) 2 0.208948D+01 0.320037 0.736913 Vib (Bot) 3 0.187573D+01 0.273171 0.628999 Vib (Bot) 4 0.797113D+00 -0.098480 -0.226759 Vib (Bot) 5 0.480805D+00 -0.318031 -0.732294 Vib (Bot) 6 0.361268D+00 -0.442171 -1.018137 Vib (Bot) 7 0.350016D+00 -0.455912 -1.049775 Vib (V=0) 0.514002D+02 1.710965 3.939642 Vib (V=0) 1 0.324742D+01 0.511538 1.177861 Vib (V=0) 2 0.264847D+01 0.422994 0.973981 Vib (V=0) 3 0.244123D+01 0.387608 0.892501 Vib (V=0) 4 0.144095D+01 0.158649 0.365303 Vib (V=0) 5 0.119367D+01 0.076883 0.177030 Vib (V=0) 6 0.111686D+01 0.047998 0.110520 Vib (V=0) 7 0.111034D+01 0.045455 0.104664 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.176012D+06 5.245543 12.078308 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010503 -0.000014056 0.000061586 2 6 -0.000011726 0.000017319 -0.000073290 3 6 0.000033462 0.000094278 0.000079792 4 6 -0.000028288 -0.000102695 -0.000077368 5 6 0.000042298 -0.000041697 0.000001480 6 6 -0.000047330 0.000058588 0.000004874 7 1 -0.000003786 -0.000002341 0.000001152 8 1 -0.000009987 -0.000003642 0.000014452 9 1 0.000004359 0.000000675 0.000001624 10 1 -0.000000432 -0.000021223 -0.000012320 11 1 -0.000009871 -0.000002956 -0.000009235 12 1 0.000005705 0.000017880 0.000001867 13 1 0.000003413 0.000010027 0.000018888 14 1 -0.000002223 -0.000002573 -0.000008550 15 1 0.000018377 -0.000001360 -0.000004427 16 1 -0.000004473 -0.000006226 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102695 RMS 0.000033951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094033 RMS 0.000016962 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00215 0.00222 0.00316 0.02433 0.02438 Eigenvalues --- 0.03698 0.03714 0.04579 0.05145 0.05180 Eigenvalues --- 0.05228 0.05270 0.05348 0.08898 0.09238 Eigenvalues --- 0.12198 0.12759 0.12839 0.13663 0.14035 Eigenvalues --- 0.15037 0.15771 0.16498 0.18848 0.19808 Eigenvalues --- 0.20646 0.24623 0.28996 0.32255 0.33705 Eigenvalues --- 0.36263 0.36599 0.37513 0.37726 0.38843 Eigenvalues --- 0.38865 0.39527 0.39540 0.39950 0.39958 Eigenvalues --- 0.74223 0.743201000.000001000.000001000.00000 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 Angle between quadratic step and forces= 69.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035011 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48701 0.00006 0.00000 0.00008 0.00008 2.48709 R2 2.85129 -0.00001 0.00000 0.00000 0.00000 2.85130 R3 2.03531 0.00000 0.00000 -0.00001 -0.00001 2.03530 R4 2.02844 -0.00002 0.00000 -0.00004 -0.00004 2.02840 R5 2.03070 0.00000 0.00000 -0.00002 -0.00002 2.03068 R6 2.93418 -0.00009 0.00000 -0.00048 -0.00048 2.93371 R7 2.04772 0.00000 0.00000 0.00002 0.00002 2.04774 R8 2.05389 0.00000 0.00000 0.00001 0.00001 2.05391 R9 2.85129 -0.00001 0.00000 0.00001 0.00001 2.85130 R10 2.05388 0.00000 0.00000 0.00003 0.00003 2.05391 R11 2.04773 0.00000 0.00000 0.00002 0.00002 2.04774 R12 2.48701 0.00006 0.00000 0.00008 0.00008 2.48709 R13 2.03531 0.00000 0.00000 -0.00001 -0.00001 2.03530 R14 2.02844 -0.00002 0.00000 -0.00004 -0.00004 2.02840 R15 2.03070 -0.00001 0.00000 -0.00002 -0.00002 2.03068 A1 2.17749 -0.00001 0.00000 -0.00006 -0.00006 2.17743 A2 2.08910 0.00001 0.00000 0.00003 0.00003 2.08913 A3 2.01645 0.00000 0.00000 0.00003 0.00003 2.01649 A4 2.12696 -0.00001 0.00000 -0.00006 -0.00006 2.12690 A5 2.12593 0.00000 0.00000 0.00001 0.00001 2.12594 A6 2.03029 0.00000 0.00000 0.00005 0.00005 2.03034 A7 1.94369 0.00000 0.00000 0.00010 0.00010 1.94380 A8 1.92547 -0.00001 0.00000 -0.00014 -0.00014 1.92533 A9 1.91326 0.00000 0.00000 -0.00008 -0.00008 1.91318 A10 1.90215 0.00002 0.00000 0.00021 0.00021 1.90236 A11 1.89828 0.00000 0.00000 0.00011 0.00011 1.89839 A12 1.87965 -0.00001 0.00000 -0.00020 -0.00020 1.87945 A13 1.94365 0.00001 0.00000 0.00015 0.00015 1.94380 A14 1.89825 0.00001 0.00000 0.00013 0.00013 1.89839 A15 1.90218 0.00001 0.00000 0.00018 0.00018 1.90236 A16 1.91327 0.00000 0.00000 -0.00008 -0.00008 1.91318 A17 1.92550 -0.00001 0.00000 -0.00017 -0.00017 1.92533 A18 1.87966 -0.00001 0.00000 -0.00021 -0.00021 1.87945 A19 2.17747 -0.00001 0.00000 -0.00004 -0.00004 2.17743 A20 2.01647 0.00000 0.00000 0.00002 0.00002 2.01649 A21 2.08911 0.00001 0.00000 0.00002 0.00002 2.08913 A22 2.12696 -0.00001 0.00000 -0.00006 -0.00006 2.12690 A23 2.12593 0.00000 0.00000 0.00002 0.00002 2.12594 A24 2.03030 0.00000 0.00000 0.00004 0.00004 2.03034 D1 3.12650 0.00000 0.00000 0.00009 0.00009 3.12658 D2 -0.01801 0.00000 0.00000 0.00007 0.00007 -0.01794 D3 0.00360 0.00000 0.00000 0.00003 0.00003 0.00363 D4 -3.14091 0.00000 0.00000 0.00001 0.00001 -3.14090 D5 -2.00988 0.00000 0.00000 0.00048 0.00048 -2.00940 D6 0.10471 0.00001 0.00000 0.00072 0.00072 0.10543 D7 2.17178 -0.00001 0.00000 0.00034 0.00034 2.17212 D8 1.11371 0.00000 0.00000 0.00054 0.00054 1.11425 D9 -3.05488 0.00001 0.00000 0.00077 0.00077 -3.05411 D10 -0.98781 -0.00001 0.00000 0.00039 0.00039 -0.98742 D11 -3.08788 0.00000 0.00000 0.00028 0.00028 -3.08761 D12 -0.97761 0.00000 0.00000 0.00036 0.00036 -0.97725 D13 1.06712 0.00000 0.00000 0.00027 0.00027 1.06739 D14 1.06714 0.00000 0.00000 0.00025 0.00025 1.06739 D15 -3.10577 0.00000 0.00000 0.00033 0.00033 -3.10544 D16 -1.06105 0.00000 0.00000 0.00024 0.00024 -1.06080 D17 -0.97757 0.00000 0.00000 0.00032 0.00032 -0.97725 D18 1.13271 0.00000 0.00000 0.00039 0.00039 1.13310 D19 -3.10575 0.00000 0.00000 0.00031 0.00031 -3.10544 D20 -2.00891 0.00000 0.00000 -0.00049 -0.00049 -2.00940 D21 1.11470 0.00000 0.00000 -0.00045 -0.00045 1.11425 D22 2.17281 -0.00001 0.00000 -0.00070 -0.00070 2.17212 D23 -0.98676 -0.00001 0.00000 -0.00066 -0.00066 -0.98742 D24 0.10571 0.00001 0.00000 -0.00028 -0.00028 0.10543 D25 -3.05386 0.00001 0.00000 -0.00024 -0.00024 -3.05411 D26 3.12634 0.00001 0.00000 0.00024 0.00024 3.12658 D27 -0.01815 0.00000 0.00000 0.00020 0.00020 -0.01794 D28 0.00343 0.00001 0.00000 0.00020 0.00020 0.00363 D29 -3.14106 0.00001 0.00000 0.00017 0.00017 -3.14090 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001069 0.001800 YES RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-5.358282D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.5088 -DE/DX = 0.0 ! ! R3 R(1,7) 1.077 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0746 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5527 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.0836 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0869 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5088 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0869 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0836 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3161 -DE/DX = 0.0001 ! ! R13 R(5,14) 1.077 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.7612 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6967 -DE/DX = 0.0 ! ! A3 A(3,1,7) 115.5341 -DE/DX = 0.0 ! ! A4 A(1,2,8) 121.8656 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.807 -DE/DX = 0.0 ! ! A6 A(8,2,9) 116.3273 -DE/DX = 0.0 ! ! A7 A(1,3,4) 111.3654 -DE/DX = 0.0 ! ! A8 A(1,3,10) 110.3213 -DE/DX = 0.0 ! ! A9 A(1,3,11) 109.6217 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.9853 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.7635 -DE/DX = 0.0 ! ! A12 A(10,3,11) 107.6958 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.3627 -DE/DX = 0.0 ! ! A14 A(3,4,12) 108.762 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.9868 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.622 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.3229 -DE/DX = 0.0 ! ! A18 A(12,4,13) 107.6966 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.76 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.5351 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.697 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8657 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.8066 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.3275 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) 179.135 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) -1.0318 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) 0.2062 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -179.9607 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) -115.1579 -DE/DX = 0.0 ! ! D6 D(2,1,3,10) 5.9996 -DE/DX = 0.0 ! ! D7 D(2,1,3,11) 124.4338 -DE/DX = 0.0 ! ! D8 D(7,1,3,4) 63.8109 -DE/DX = 0.0 ! ! D9 D(7,1,3,10) -175.0316 -DE/DX = 0.0 ! ! D10 D(7,1,3,11) -56.5974 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) -176.9228 -DE/DX = 0.0 ! ! D12 D(1,3,4,12) -56.0127 -DE/DX = 0.0 ! ! D13 D(1,3,4,13) 61.1412 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 61.1425 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) -177.9474 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -60.7935 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -56.0104 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) 64.8996 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) -177.9465 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -115.102 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) 63.8678 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) 124.493 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) -56.5372 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 6.0568 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) -174.9735 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 179.1261 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) -1.0397 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 0.1963 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 20 10:49:36 2011.