Entering Link 1 = C:\G03W\l1.exe PID= 3388. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 17-Mar-2011 ****************************************** %mem=250MB %chk=\\icfs16.cc.ic.ac.uk\pl1208\Desktop\Anti 2\anti 2.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ Anti_2 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.90145 -1.43961 -1.60625 H -3.32232 -1.41275 -2.50557 H -4.96575 -1.33929 -1.65208 C -3.28696 -1.60071 -0.40916 H -3.86609 -1.62757 0.49017 C -1.75517 -1.74511 -0.34319 H -1.48536 -2.28239 0.54192 H -1.40987 -2.27907 -1.20374 C -1.10867 -0.34771 -0.31258 H -1.45398 0.18625 0.54797 H -1.37848 0.18957 -1.19769 C 0.42312 -0.49211 -0.24661 H 0.89111 -0.83192 -1.14684 C 0.95368 -0.81719 0.9573 H 0.70745 -1.74906 1.42195 H 1.73625 -0.22285 1.38067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.3902 estimate D2E/DX2 ! ! A20 A(9,12,14) 116.7412 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.3043 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.3043 estimate D2E/DX2 ! ! A24 A(15,14,16) 118.7005 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -154.68 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -34.68 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 85.32 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 25.32 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 145.32 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -94.68 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 71.9283 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -77.2627 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -168.0717 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 42.7373 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -48.0717 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 162.7373 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 62.5285 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -127.1195 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -85.176 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 85.176 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 -3.901453 -1.439614 -1.606247 2 1 0 -3.322325 -1.412753 -2.505574 3 1 0 -4.965753 -1.339286 -1.652083 4 6 0 -3.286963 -1.600707 -0.409160 5 1 0 -3.866091 -1.627568 0.490167 6 6 0 -1.755168 -1.745106 -0.343192 7 1 0 -1.485358 -2.282388 0.541924 8 1 0 -1.409866 -2.279070 -1.203743 9 6 0 -1.108674 -0.347713 -0.312578 10 1 0 -1.453976 0.186251 0.547974 11 1 0 -1.378484 0.189569 -1.197694 12 6 0 0.423122 -0.492112 -0.246609 13 1 0 0.891109 -0.831925 -1.146840 14 6 0 0.953682 -0.817194 0.957299 15 1 0 0.707454 -1.749059 1.421950 16 1 0 1.736250 -0.222851 1.380671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.341022 3.663054 4.220931 2.148263 2.469688 8 H 2.659831 2.470378 3.705203 2.148263 3.053986 9 C 3.265799 3.292992 4.201732 2.514809 3.144166 10 H 3.643385 3.920676 4.415891 2.732978 3.018540 11 H 3.030928 2.838399 3.925858 2.732978 3.512699 12 C 4.631233 4.469773 5.633207 3.875582 4.497716 13 H 4.852731 4.465036 5.900467 4.311785 5.093506 14 C 5.525532 5.534475 6.490081 4.523734 4.909698 15 H 5.523383 5.637168 6.465513 4.396628 4.669079 16 H 6.495066 6.489064 7.440488 5.507690 5.844010 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.912479 3.256281 2.718815 2.220267 3.067328 14 C 3.144863 2.875455 3.520446 2.467045 2.640315 15 H 3.029892 2.422253 3.414414 2.875878 3.030022 16 H 4.180785 3.914581 4.561280 3.313046 3.322392 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.489395 1.070000 0.000000 14 C 3.331150 1.355200 2.105120 0.000000 15 H 3.869360 2.108281 2.733778 1.070000 0.000000 16 H 4.064434 2.108281 2.733778 1.070000 1.841041 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 -2.765630 -0.351346 0.078601 2 1 0 -2.539504 -1.193190 0.699138 3 1 0 -3.743893 -0.243618 -0.341275 4 6 0 -1.813018 0.578444 -0.175540 5 1 0 -2.039145 1.420289 -0.796076 6 6 0 -0.405052 0.423397 0.428770 7 1 0 0.055134 1.385754 0.512422 8 1 0 -0.480351 -0.021491 1.398979 9 6 0 0.448966 -0.476419 -0.483691 10 1 0 0.524266 -0.031531 -1.453899 11 1 0 -0.011219 -1.438776 -0.567342 12 6 0 1.856933 -0.631466 0.120620 13 1 0 1.915314 -1.242611 0.996972 14 6 0 2.705511 0.413747 -0.034337 15 1 0 2.474555 1.365262 0.397147 16 1 0 3.678576 0.261773 -0.452607 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2723413 1.5475407 1.4776351 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 215.1968628839 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) = -231.554243976 A.U. after 15 cycles Convg = 0.1873D-08 -V/T = 2.0013 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 -- -11.17882 -11.17642 -11.16566 -11.16225 -11.15882 Alpha occ. eigenvalues -- -11.15868 -1.09700 -1.04230 -0.96447 -0.86556 Alpha occ. eigenvalues -- -0.75780 -0.75661 -0.66291 -0.62230 -0.60465 Alpha occ. eigenvalues -- -0.58094 -0.54586 -0.54276 -0.51382 -0.48527 Alpha occ. eigenvalues -- -0.47144 -0.35547 -0.26571 Alpha virt. eigenvalues -- 0.08353 0.17992 0.27599 0.29510 0.31478 Alpha virt. eigenvalues -- 0.33427 0.33641 0.34514 0.36611 0.37527 Alpha virt. eigenvalues -- 0.39579 0.42348 0.44782 0.47445 0.51297 Alpha virt. eigenvalues -- 0.54396 0.56847 0.86176 0.90578 0.94059 Alpha virt. eigenvalues -- 0.97798 0.98046 1.00631 1.02127 1.04471 Alpha virt. eigenvalues -- 1.06632 1.08603 1.09005 1.10215 1.12684 Alpha virt. eigenvalues -- 1.16536 1.21557 1.24185 1.30818 1.33764 Alpha virt. eigenvalues -- 1.34526 1.36869 1.38902 1.39351 1.40637 Alpha virt. eigenvalues -- 1.44081 1.44910 1.47208 1.63487 1.69748 Alpha virt. eigenvalues -- 1.79935 1.83144 2.01413 2.13763 2.25320 Alpha virt. eigenvalues -- 2.51977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.226359 0.400628 0.394526 0.527433 -0.039495 -0.091975 2 H 0.400628 0.466669 -0.019100 -0.054798 0.001992 -0.001947 3 H 0.394526 -0.019100 0.462946 -0.050020 -0.001374 0.002472 4 C 0.527433 -0.054798 -0.050020 5.306283 0.399607 0.270392 5 H -0.039495 0.001992 -0.001374 0.399607 0.444393 -0.030711 6 C -0.091975 -0.001947 0.002472 0.270392 -0.030711 5.486524 7 H 0.002855 0.000062 -0.000053 -0.044872 -0.001151 0.391201 8 H -0.000238 0.001408 0.000032 -0.045152 0.001582 0.395435 9 C -0.000450 0.000341 -0.000039 -0.086467 0.001173 0.195150 10 H 0.000426 0.000009 -0.000003 -0.000456 0.000323 -0.041572 11 H 0.002502 0.000518 -0.000020 -0.002561 0.000090 -0.037293 12 C -0.000033 -0.000016 0.000001 0.006097 -0.000045 -0.093978 13 H 0.000005 0.000003 0.000000 -0.000226 0.000001 0.006006 14 C -0.000001 0.000000 0.000000 -0.000478 0.000008 0.008938 15 H 0.000000 0.000000 0.000000 -0.000095 0.000003 0.001464 16 H 0.000000 0.000000 0.000000 0.000003 0.000000 -0.000086 7 8 9 10 11 12 1 C 0.002855 -0.000238 -0.000450 0.000426 0.002502 -0.000033 2 H 0.000062 0.001408 0.000341 0.000009 0.000518 -0.000016 3 H -0.000053 0.000032 -0.000039 -0.000003 -0.000020 0.000001 4 C -0.044872 -0.045152 -0.086467 -0.000456 -0.002561 0.006097 5 H -0.001151 0.001582 0.001173 0.000323 0.000090 -0.000045 6 C 0.391201 0.395435 0.195150 -0.041572 -0.037293 -0.093978 7 H 0.496876 -0.022843 -0.044779 -0.001451 0.003061 -0.007717 8 H -0.022843 0.491117 -0.046036 0.002962 -0.001418 -0.002072 9 C -0.044779 -0.046036 5.552248 0.392637 0.380188 0.267322 10 H -0.001451 0.002962 0.392637 0.476814 -0.024073 -0.039165 11 H 0.003061 -0.001418 0.380188 -0.024073 0.481230 -0.035781 12 C -0.007717 -0.002072 0.267322 -0.039165 -0.035781 5.469771 13 H 0.000309 0.001291 -0.052458 0.001956 -0.001319 0.369471 14 C 0.002608 0.000273 -0.125390 -0.002504 0.003520 0.449654 15 H 0.002624 0.000130 -0.005430 0.000651 0.000057 -0.072243 16 H -0.000040 -0.000007 0.004772 -0.000110 -0.000082 -0.059473 13 14 15 16 1 C 0.000005 -0.000001 0.000000 0.000000 2 H 0.000003 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000226 -0.000478 -0.000095 0.000003 5 H 0.000001 0.000008 0.000003 0.000000 6 C 0.006006 0.008938 0.001464 -0.000086 7 H 0.000309 0.002608 0.002624 -0.000040 8 H 0.001291 0.000273 0.000130 -0.000007 9 C -0.052458 -0.125390 -0.005430 0.004772 10 H 0.001956 -0.002504 0.000651 -0.000110 11 H -0.001319 0.003520 0.000057 -0.000082 12 C 0.369471 0.449654 -0.072243 -0.059473 13 H 0.479587 -0.053824 0.006225 -0.002784 14 C -0.053824 5.418887 0.370113 0.377734 15 H 0.006225 0.370113 0.503096 -0.031910 16 H -0.002784 0.377734 -0.031910 0.491945 Mulliken atomic charges: 1 1 C -0.422543 2 H 0.204232 3 H 0.210634 4 C -0.224690 5 H 0.223602 6 C -0.460021 7 H 0.223310 8 H 0.223538 9 C -0.432781 10 H 0.233556 11 H 0.231383 12 C -0.251792 13 H 0.245759 14 C -0.449539 15 H 0.225316 16 H 0.220038 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007677 2 H 0.000000 3 H 0.000000 4 C -0.001088 5 H 0.000000 6 C -0.013173 7 H 0.000000 8 H 0.000000 9 C 0.032157 10 H 0.000000 11 H 0.000000 12 C -0.006033 13 H 0.000000 14 C -0.004186 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 839.9974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0385 Y= 0.2104 Z= 0.3967 Tot= 0.4507 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5488 YY= -38.3294 ZZ= -39.7729 XY= 1.2408 XZ= 1.4925 YZ= -1.8118 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9984 YY= 1.2210 ZZ= -0.2226 XY= 1.2408 XZ= 1.4925 YZ= -1.8118 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.0882 YYY= 2.0670 ZZZ= 1.2078 XYY= -1.5974 XXY= 1.3804 XXZ= -4.8282 XZZ= 1.1593 YZZ= -0.6599 YYZ= 1.7022 XYZ= 3.0496 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -933.7158 YYYY= -129.2152 ZZZZ= -84.6038 XXXY= 14.5462 XXXZ= 5.6621 YYYX= 5.0096 YYYZ= -2.7030 ZZZX= 1.9759 ZZZY= -4.5479 XXYY= -183.2977 XXZZ= -181.9000 YYZZ= -34.7102 XXYZ= -8.8710 YYXZ= 5.6280 ZZXY= -1.1166 N-N= 2.151968628839D+02 E-N=-9.684903187500D+02 KE= 2.312591171386D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017504285 -0.005970115 0.051330410 2 1 -0.002666424 -0.000623017 -0.004782574 3 1 -0.001596526 0.001936217 -0.005419608 4 6 -0.005728132 -0.002965193 -0.053147269 5 1 0.001223538 0.000786979 0.004168596 6 6 -0.034451633 0.011171117 0.003151761 7 1 0.004262490 -0.005606161 0.006763854 8 1 0.002650871 -0.005832140 -0.006757148 9 6 0.018219273 -0.041921952 -0.002863476 10 1 0.000006157 0.005812132 0.004204753 11 1 -0.001395870 0.005250698 -0.007656923 12 6 -0.038137317 -0.021505102 0.014370740 13 1 0.023082526 0.053484193 -0.018385088 14 6 0.019529501 0.012143748 -0.008371017 15 1 -0.038992566 0.019748093 0.036331433 16 1 0.036489827 -0.025909498 -0.012938446 ------------------------------------------------------------------- Cartesian Forces: Max 0.053484193 RMS 0.021175786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050936072 RMS 0.013752605 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01832 Eigenvalues --- 0.02681 0.02681 0.02681 0.02772 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.14406 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22346 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.49344706D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.361 Iteration 1 RMS(Cart)= 0.04518782 RMS(Int)= 0.00238000 Iteration 2 RMS(Cart)= 0.00243646 RMS(Int)= 0.00008491 Iteration 3 RMS(Cart)= 0.00000723 RMS(Int)= 0.00008467 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00256 0.00000 0.00202 0.00202 2.02403 R2 2.02201 0.00200 0.00000 0.00158 0.00158 2.02359 R3 2.56096 -0.04289 0.00000 -0.02481 -0.02481 2.53614 R4 2.02201 0.00282 0.00000 0.00223 0.00223 2.02424 R5 2.91018 -0.00899 0.00000 -0.00878 -0.00878 2.90140 R6 2.02201 0.00948 0.00000 0.00749 0.00749 2.02950 R7 2.02201 0.00920 0.00000 0.00727 0.00727 2.02927 R8 2.91018 0.01443 0.00000 0.01408 0.01408 2.92426 R9 2.02201 0.00628 0.00000 0.00496 0.00496 2.02697 R10 2.02201 0.00932 0.00000 0.00736 0.00736 2.02937 R11 2.91018 -0.00113 0.00000 -0.00110 -0.00110 2.90908 R12 2.02201 0.00858 0.00000 0.00678 0.00678 2.02878 R13 2.56096 0.01858 0.00000 0.01075 0.01075 2.57170 R14 2.02201 0.00755 0.00000 0.00596 0.00596 2.02797 R15 2.02201 0.00718 0.00000 0.00567 0.00567 2.02768 A1 2.09440 -0.00686 0.00000 -0.01012 -0.01012 2.08427 A2 2.09440 0.00266 0.00000 0.00392 0.00392 2.09832 A3 2.09440 0.00420 0.00000 0.00620 0.00620 2.10059 A4 2.09440 -0.00335 0.00000 -0.00304 -0.00304 2.09136 A5 2.09440 0.01307 0.00000 0.01548 0.01548 2.10988 A6 2.09440 -0.00973 0.00000 -0.01244 -0.01245 2.08195 A7 1.91063 -0.00174 0.00000 -0.00120 -0.00120 1.90944 A8 1.91063 -0.00352 0.00000 -0.00389 -0.00391 1.90672 A9 1.91063 0.00969 0.00000 0.01231 0.01231 1.92294 A10 1.91063 0.00034 0.00000 -0.00235 -0.00236 1.90827 A11 1.91063 -0.00379 0.00000 -0.00505 -0.00506 1.90558 A12 1.91063 -0.00097 0.00000 0.00018 0.00017 1.91081 A13 1.91063 -0.00241 0.00000 0.00031 0.00032 1.91096 A14 1.91063 -0.00573 0.00000 -0.00625 -0.00621 1.90442 A15 1.91063 0.02070 0.00000 0.02570 0.02570 1.93633 A16 1.91063 0.00203 0.00000 -0.00153 -0.00160 1.90904 A17 1.91063 -0.00796 0.00000 -0.00979 -0.00989 1.90074 A18 1.91063 -0.00663 0.00000 -0.00844 -0.00846 1.90217 A19 2.01394 -0.01167 0.00000 -0.01581 -0.01607 1.99787 A20 2.03752 -0.00099 0.00000 0.00116 0.00101 2.03853 A21 2.09440 0.01665 0.00000 0.03015 0.03014 2.12454 A22 2.09971 0.00959 0.00000 0.01497 0.01480 2.11450 A23 2.09971 0.00238 0.00000 0.00435 0.00417 2.10388 A24 2.07171 -0.01037 0.00000 -0.01445 -0.01463 2.05709 D1 -3.14159 0.00063 0.00000 0.00181 0.00180 -3.13979 D2 0.00000 0.00160 0.00000 0.00541 0.00542 0.00542 D3 0.00000 0.00066 0.00000 0.00189 0.00188 0.00188 D4 3.14159 0.00163 0.00000 0.00549 0.00550 -3.13610 D5 -2.69968 0.00120 0.00000 0.00321 0.00321 -2.69646 D6 -0.60528 -0.00160 0.00000 -0.00279 -0.00278 -0.60806 D7 1.48911 0.00098 0.00000 0.00259 0.00258 1.49170 D8 0.44192 0.00217 0.00000 0.00681 0.00681 0.44873 D9 2.53631 -0.00063 0.00000 0.00082 0.00082 2.53713 D10 -1.65248 0.00195 0.00000 0.00619 0.00618 -1.64630 D11 1.04720 -0.00132 0.00000 -0.00373 -0.00377 1.04343 D12 -1.04720 0.00119 0.00000 0.00177 0.00177 -1.04543 D13 3.14159 0.00014 0.00000 0.00021 0.00022 -3.14137 D14 -1.04720 -0.00280 0.00000 -0.00670 -0.00673 -1.05392 D15 -3.14159 -0.00029 0.00000 -0.00120 -0.00119 3.14040 D16 1.04720 -0.00134 0.00000 -0.00277 -0.00273 1.04446 D17 3.14159 -0.00029 0.00000 -0.00085 -0.00087 3.14072 D18 1.04720 0.00221 0.00000 0.00466 0.00466 1.05186 D19 -1.04720 0.00116 0.00000 0.00309 0.00312 -1.04408 D20 1.25539 0.00486 0.00000 0.01510 0.01498 1.27037 D21 -1.34849 -0.00753 0.00000 -0.02201 -0.02187 -1.37036 D22 -2.93340 0.00971 0.00000 0.02522 0.02503 -2.90837 D23 0.74591 -0.00268 0.00000 -0.01189 -0.01182 0.73409 D24 -0.83901 0.00326 0.00000 0.01218 0.01210 -0.82691 D25 2.84030 -0.00913 0.00000 -0.02492 -0.02475 2.81555 D26 1.09133 -0.04738 0.00000 -0.14695 -0.14675 0.94458 D27 -2.21865 -0.03729 0.00000 -0.11460 -0.11438 -2.33303 D28 -1.48660 -0.05094 0.00000 -0.17053 -0.17075 -1.65735 D29 1.48660 -0.04085 0.00000 -0.13818 -0.13838 1.34822 Item Value Threshold Converged? Maximum Force 0.050936 0.000450 NO RMS Force 0.013753 0.000300 NO Maximum Displacement 0.182840 0.001800 NO RMS Displacement 0.045325 0.001200 NO Predicted change in Energy=-2.895554D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.916141 -1.438687 -1.603944 2 1 0 -3.352183 -1.404940 -2.513892 3 1 0 -4.981074 -1.332645 -1.640880 4 6 0 -3.292214 -1.612326 -0.428480 5 1 0 -3.862672 -1.646755 0.477509 6 6 0 -1.765338 -1.758496 -0.360645 7 1 0 -1.498598 -2.310478 0.521152 8 1 0 -1.421498 -2.288109 -1.229224 9 6 0 -1.097409 -0.363583 -0.308749 10 1 0 -1.441432 0.165889 0.558333 11 1 0 -1.363838 0.186955 -1.191459 12 6 0 0.435331 -0.489605 -0.240658 13 1 0 0.897235 -0.799884 -1.158785 14 6 0 0.972315 -0.799069 0.970908 15 1 0 0.645863 -1.662210 1.518705 16 1 0 1.819158 -0.257582 1.346376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071070 0.000000 3 H 1.070837 1.849503 0.000000 4 C 1.342070 2.096556 2.097709 0.000000 5 H 2.092511 3.044266 2.416001 1.071179 0.000000 6 C 2.504800 2.698065 3.487307 1.535356 2.261372 7 H 3.334751 3.669777 4.214045 2.146223 2.455866 8 H 2.661799 2.481513 3.708497 2.144167 3.046901 9 C 3.283082 3.321308 4.218591 2.528016 3.148240 10 H 3.657088 3.944242 4.428454 2.749771 3.025660 11 H 3.054031 2.869926 3.949121 2.745575 3.520245 12 C 4.657748 4.511175 5.657630 3.897482 4.508614 13 H 4.875943 4.501107 5.922057 4.329537 5.104054 14 C 5.562012 5.586788 6.522957 4.561346 4.933469 15 H 5.532881 5.684399 6.461733 4.393457 4.627226 16 H 6.556909 6.554454 7.504839 5.577774 5.913369 6 7 8 9 10 6 C 0.000000 7 H 1.073964 0.000000 8 H 1.073845 1.752215 0.000000 9 C 1.547451 2.154086 2.157801 0.000000 10 H 2.157010 2.477305 3.036093 1.072625 0.000000 11 H 2.153192 3.031232 2.476024 1.073896 1.751638 12 C 2.543114 2.763334 2.767615 1.539418 2.142498 13 H 2.940283 3.293038 2.756139 2.211679 3.057871 14 C 3.191908 2.931219 3.576054 2.472029 2.632021 15 H 3.058613 2.452361 3.495259 2.839897 2.936164 16 H 4.244441 3.987842 4.610705 3.355151 3.381092 11 12 13 14 15 11 H 0.000000 12 C 2.144473 0.000000 13 H 2.467259 1.073585 0.000000 14 C 3.332519 1.360887 2.131017 0.000000 15 H 3.847505 2.124779 2.824137 1.073156 0.000000 16 H 4.095080 2.118369 2.723943 1.073000 1.838287 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 -2.778505 -0.350351 0.056146 2 1 0 -2.569999 -1.208841 0.661715 3 1 0 -3.752001 -0.234381 -0.374606 4 6 0 -1.827009 0.571085 -0.160099 5 1 0 -2.042996 1.428035 -0.765419 6 6 0 -0.425000 0.413446 0.445572 7 1 0 0.027458 1.381333 0.554550 8 1 0 -0.506295 -0.051671 1.410041 9 6 0 0.459316 -0.460355 -0.475875 10 1 0 0.539897 0.003676 -1.439569 11 1 0 0.006565 -1.428221 -0.583142 12 6 0 1.870446 -0.630282 0.115434 13 1 0 1.920126 -1.281648 0.967396 14 6 0 2.729992 0.413512 -0.038479 15 1 0 2.464375 1.403101 0.280620 16 1 0 3.737427 0.246288 -0.367780 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4083889 1.5269784 1.4585620 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 214.6243262380 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) = -231.582692189 A.U. after 13 cycles Convg = 0.6015D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012480731 -0.004693955 0.036482913 2 1 -0.002683751 -0.000401052 -0.004147237 3 1 -0.001155897 0.001556353 -0.004713892 4 6 -0.002407004 -0.001638732 -0.037509024 5 1 0.001366989 0.000829145 0.003614729 6 6 -0.025645242 0.009799624 0.002656235 7 1 0.003541699 -0.004522950 0.004147265 8 1 0.002708044 -0.004242991 -0.004452482 9 6 0.013822592 -0.035361378 -0.003040746 10 1 -0.001123352 0.004517538 0.002551438 11 1 -0.001571233 0.004346692 -0.004884488 12 6 -0.031966822 -0.031547185 0.026185456 13 1 0.021375042 0.049674702 -0.011227923 14 6 0.015464288 0.013439122 -0.022291327 15 1 -0.032323501 0.025461755 0.028915315 16 1 0.028117418 -0.027216687 -0.012286231 ------------------------------------------------------------------- Cartesian Forces: Max 0.049674702 RMS 0.018400695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046471599 RMS 0.011145078 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= 9.82D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41423. Iteration 1 RMS(Cart)= 0.06016327 RMS(Int)= 0.00612509 Iteration 2 RMS(Cart)= 0.00642741 RMS(Int)= 0.00030356 Iteration 3 RMS(Cart)= 0.00007986 RMS(Int)= 0.00029174 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00029174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02403 0.00210 0.00286 0.00000 0.00286 2.02689 R2 2.02359 0.00147 0.00224 0.00000 0.00224 2.02582 R3 2.53614 -0.02867 -0.03509 0.00000 -0.03509 2.50105 R4 2.02424 0.00230 0.00315 0.00000 0.00315 2.02739 R5 2.90140 -0.00770 -0.01241 0.00000 -0.01241 2.88899 R6 2.02950 0.00661 0.01059 0.00000 0.01059 2.04009 R7 2.02927 0.00656 0.01028 0.00000 0.01028 2.03955 R8 2.92426 0.00821 0.01991 0.00000 0.01991 2.94417 R9 2.02697 0.00465 0.00701 0.00000 0.00701 2.03398 R10 2.02937 0.00663 0.01041 0.00000 0.01041 2.03978 R11 2.90908 -0.00137 -0.00155 0.00000 -0.00155 2.90752 R12 2.02878 0.00444 0.00958 0.00000 0.00958 2.03836 R13 2.57170 -0.00326 0.01520 0.00000 0.01520 2.58690 R14 2.02797 0.00411 0.00843 0.00000 0.00843 2.03641 R15 2.02768 0.00416 0.00802 0.00000 0.00802 2.03569 A1 2.08427 -0.00617 -0.01431 0.00000 -0.01431 2.06996 A2 2.09832 0.00267 0.00555 0.00000 0.00555 2.10386 A3 2.10059 0.00351 0.00877 0.00000 0.00877 2.10936 A4 2.09136 -0.00223 -0.00430 0.00000 -0.00430 2.08705 A5 2.10988 0.01042 0.02189 0.00000 0.02189 2.13176 A6 2.08195 -0.00819 -0.01760 0.00000 -0.01761 2.06434 A7 1.90944 -0.00065 -0.00169 0.00000 -0.00167 1.90777 A8 1.90672 -0.00170 -0.00553 0.00000 -0.00560 1.90112 A9 1.92294 0.00572 0.01741 0.00000 0.01739 1.94033 A10 1.90827 -0.00035 -0.00334 0.00000 -0.00338 1.90490 A11 1.90558 -0.00245 -0.00715 0.00000 -0.00717 1.89841 A12 1.91081 -0.00061 0.00024 0.00000 0.00022 1.91103 A13 1.91096 -0.00141 0.00046 0.00000 0.00050 1.91145 A14 1.90442 -0.00380 -0.00879 0.00000 -0.00866 1.89576 A15 1.93633 0.01321 0.03634 0.00000 0.03633 1.97266 A16 1.90904 0.00066 -0.00226 0.00000 -0.00249 1.90655 A17 1.90074 -0.00461 -0.01399 0.00000 -0.01433 1.88641 A18 1.90217 -0.00414 -0.01197 0.00000 -0.01202 1.89015 A19 1.99787 -0.00834 -0.02272 0.00000 -0.02358 1.97429 A20 2.03853 0.00270 0.00143 0.00000 0.00092 2.03945 A21 2.12454 0.00979 0.04263 0.00000 0.04258 2.16712 A22 2.11450 0.00506 0.02093 0.00000 0.02035 2.13485 A23 2.10388 0.00301 0.00590 0.00000 0.00532 2.10920 A24 2.05709 -0.00702 -0.02068 0.00000 -0.02126 2.03583 D1 -3.13979 0.00052 0.00255 0.00000 0.00253 -3.13726 D2 0.00542 0.00132 0.00766 0.00000 0.00768 0.01310 D3 0.00188 0.00046 0.00266 0.00000 0.00264 0.00452 D4 -3.13610 0.00125 0.00777 0.00000 0.00779 -3.12830 D5 -2.69646 0.00096 0.00454 0.00000 0.00456 -2.69191 D6 -0.60806 -0.00088 -0.00393 0.00000 -0.00390 -0.61195 D7 1.49170 0.00084 0.00365 0.00000 0.00364 1.49534 D8 0.44873 0.00174 0.00963 0.00000 0.00962 0.45835 D9 2.53713 -0.00010 0.00116 0.00000 0.00117 2.53830 D10 -1.64630 0.00162 0.00874 0.00000 0.00870 -1.63759 D11 1.04343 -0.00141 -0.00533 0.00000 -0.00546 1.03796 D12 -1.04543 0.00093 0.00250 0.00000 0.00247 -1.04297 D13 -3.14137 0.00029 0.00031 0.00000 0.00037 -3.14100 D14 -1.05392 -0.00259 -0.00951 0.00000 -0.00959 -1.06351 D15 3.14040 -0.00025 -0.00168 0.00000 -0.00166 3.13874 D16 1.04446 -0.00089 -0.00387 0.00000 -0.00376 1.04071 D17 3.14072 -0.00032 -0.00123 0.00000 -0.00131 3.13941 D18 1.05186 0.00202 0.00660 0.00000 0.00662 1.05848 D19 -1.04408 0.00138 0.00441 0.00000 0.00452 -1.03956 D20 1.27037 0.00399 0.02119 0.00000 0.02076 1.29113 D21 -1.37036 -0.00668 -0.03093 0.00000 -0.03042 -1.40077 D22 -2.90837 0.00749 0.03540 0.00000 0.03474 -2.87363 D23 0.73409 -0.00317 -0.01671 0.00000 -0.01644 0.71765 D24 -0.82691 0.00316 0.01711 0.00000 0.01680 -0.81011 D25 2.81555 -0.00750 -0.03500 0.00000 -0.03438 2.78117 D26 0.94458 -0.04070 -0.20753 0.00000 -0.20683 0.73775 D27 -2.33303 -0.03209 -0.16176 0.00000 -0.16101 -2.49405 D28 -1.65735 -0.04647 -0.24148 0.00000 -0.24222 -1.89957 D29 1.34822 -0.03786 -0.19570 0.00000 -0.19640 1.15182 Item Value Threshold Converged? Maximum Force 0.046472 0.000450 NO RMS Force 0.011145 0.000300 NO Maximum Displacement 0.273084 0.001800 NO RMS Displacement 0.063842 0.001200 NO Predicted change in Energy=-3.257386D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.936417 -1.437313 -1.600388 2 1 0 -3.394417 -1.393370 -2.524910 3 1 0 -5.002087 -1.323294 -1.624365 4 6 0 -3.299717 -1.628204 -0.455910 5 1 0 -3.857636 -1.673563 0.459333 6 6 0 -1.779837 -1.777327 -0.385784 7 1 0 -1.517468 -2.350320 0.490752 8 1 0 -1.438449 -2.300526 -1.265881 9 6 0 -1.081220 -0.387179 -0.303622 10 1 0 -1.423059 0.135840 0.572790 11 1 0 -1.342824 0.182457 -1.182370 12 6 0 0.452418 -0.487678 -0.231990 13 1 0 0.903762 -0.755599 -1.174330 14 6 0 0.996772 -0.775603 0.990608 15 1 0 0.575298 -1.517701 1.648571 16 1 0 1.922385 -0.322145 1.303763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072584 0.000000 3 H 1.072020 1.844043 0.000000 4 C 1.323501 2.084436 2.087179 0.000000 5 H 2.074722 3.032950 2.402968 1.072847 0.000000 6 C 2.498341 2.707425 3.481827 1.528787 2.245493 7 H 3.325321 3.678710 4.203697 2.143369 2.436262 8 H 2.663997 2.496777 3.712548 2.138315 3.036761 9 C 3.307043 3.361163 4.241918 2.546579 3.153628 10 H 3.676205 3.977497 4.445897 2.773432 3.035454 11 H 3.086279 2.914563 3.981564 2.763271 3.530478 12 C 4.694273 4.569015 5.691097 3.928035 4.523363 13 H 4.906485 4.550292 5.950114 4.352793 5.116876 14 C 5.611371 5.658891 6.566914 4.612935 4.965266 15 H 5.560375 5.761253 6.469708 4.410986 4.592329 16 H 6.633495 6.638874 7.584493 5.663267 5.995668 6 7 8 9 10 6 C 0.000000 7 H 1.079571 0.000000 8 H 1.079284 1.759114 0.000000 9 C 1.557989 2.162236 2.171279 0.000000 10 H 2.169416 2.489304 3.052348 1.076337 0.000000 11 H 2.160159 3.040526 2.486227 1.079407 1.757611 12 C 2.582598 2.805751 2.816154 1.538596 2.133977 13 H 2.977824 3.343350 2.807335 2.198640 3.043220 14 C 3.256911 3.008487 3.653414 2.478701 2.619329 15 H 3.122926 2.532483 3.627950 2.798784 2.808012 16 H 4.321872 4.075177 4.670361 3.407280 3.454861 11 12 13 14 15 11 H 0.000000 12 C 2.138971 0.000000 13 H 2.434577 1.078656 0.000000 14 C 3.333680 1.368930 2.167028 0.000000 15 H 3.818894 2.147686 2.942356 1.077620 0.000000 16 H 4.134860 2.132309 2.714116 1.077242 1.833818 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 -2.795939 -0.346998 0.023674 2 1 0 -2.612712 -1.230944 0.602900 3 1 0 -3.762445 -0.216232 -0.421291 4 6 0 -1.846436 0.560999 -0.136446 5 1 0 -2.047790 1.441350 -0.715618 6 6 0 -0.452954 0.396337 0.470420 7 1 0 -0.011287 1.370059 0.619653 8 1 0 -0.542938 -0.101362 1.423862 9 6 0 0.473530 -0.436327 -0.465329 10 1 0 0.561780 0.058564 -1.417063 11 1 0 0.031176 -1.410164 -0.610532 12 6 0 1.889129 -0.629096 0.105806 13 1 0 1.925430 -1.338926 0.917177 14 6 0 2.763204 0.413906 -0.042890 15 1 0 2.469108 1.438783 0.113307 16 1 0 3.806476 0.235948 -0.243797 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5901793 1.4989147 1.4331765 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 213.8525818262 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) = -231.615148586 A.U. after 13 cycles Convg = 0.3940D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003758386 -0.002048157 0.013994382 2 1 -0.002648517 -0.000087077 -0.003257330 3 1 -0.000531232 0.000971127 -0.003747541 4 6 0.003700537 -0.000582431 -0.013795895 5 1 0.001514485 0.000899772 0.002876980 6 6 -0.013286955 0.007114009 0.002081594 7 1 0.002662193 -0.002849578 0.000622706 8 1 0.002759078 -0.002126393 -0.001298654 9 6 0.007553241 -0.025132975 -0.003487099 10 1 -0.002733415 0.002756124 0.000316602 11 1 -0.001984665 0.002945329 -0.001163198 12 6 -0.024805419 -0.042650120 0.039824977 13 1 0.019680940 0.043194328 -0.001594594 14 6 0.010344106 0.014992583 -0.037787779 15 1 -0.022850603 0.029267421 0.017296202 16 1 0.016867839 -0.026663963 -0.010881354 ------------------------------------------------------------------- Cartesian Forces: Max 0.043194328 RMS 0.015995573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039615176 RMS 0.009080443 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 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00004. Iteration 1 RMS(Cart)= 0.05973430 RMS(Int)= 0.00609494 Iteration 2 RMS(Cart)= 0.00638278 RMS(Int)= 0.00035717 Iteration 3 RMS(Cart)= 0.00007649 RMS(Int)= 0.00034786 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00034786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02689 0.00147 0.00286 0.00000 0.00286 2.02975 R2 2.02582 0.00072 0.00224 0.00000 0.00224 2.02806 R3 2.50105 -0.00649 -0.03509 0.00000 -0.03509 2.46596 R4 2.02739 0.00163 0.00315 0.00000 0.00315 2.03054 R5 2.88899 -0.00566 -0.01241 0.00000 -0.01241 2.87658 R6 2.04009 0.00267 0.01060 0.00000 0.01060 2.05069 R7 2.03955 0.00296 0.01028 0.00000 0.01028 2.04983 R8 2.94417 -0.00009 0.01991 0.00000 0.01991 2.96409 R9 2.03398 0.00247 0.00702 0.00000 0.00702 2.04100 R10 2.03978 0.00298 0.01041 0.00000 0.01041 2.05020 R11 2.90752 -0.00163 -0.00155 0.00000 -0.00155 2.90597 R12 2.03836 -0.00110 0.00958 0.00000 0.00958 2.04795 R13 2.58690 -0.02999 0.01520 0.00000 0.01520 2.60210 R14 2.03641 -0.00066 0.00844 0.00000 0.00844 2.04484 R15 2.03569 0.00011 0.00802 0.00000 0.00802 2.04371 A1 2.06996 -0.00519 -0.01431 0.00000 -0.01431 2.05565 A2 2.10386 0.00266 0.00555 0.00000 0.00555 2.10941 A3 2.10936 0.00253 0.00877 0.00000 0.00877 2.11813 A4 2.08705 -0.00067 -0.00430 0.00000 -0.00431 2.08274 A5 2.13176 0.00668 0.02189 0.00000 0.02188 2.15364 A6 2.06434 -0.00602 -0.01761 0.00000 -0.01762 2.04672 A7 1.90777 0.00090 -0.00167 0.00000 -0.00164 1.90613 A8 1.90112 0.00084 -0.00560 0.00000 -0.00569 1.89543 A9 1.94033 0.00022 0.01739 0.00000 0.01737 1.95770 A10 1.90490 -0.00125 -0.00338 0.00000 -0.00343 1.90147 A11 1.89841 -0.00067 -0.00717 0.00000 -0.00719 1.89122 A12 1.91103 -0.00007 0.00022 0.00000 0.00020 1.91123 A13 1.91145 -0.00014 0.00050 0.00000 0.00054 1.91199 A14 1.89576 -0.00112 -0.00866 0.00000 -0.00852 1.88724 A15 1.97266 0.00245 0.03633 0.00000 0.03631 2.00898 A16 1.90655 -0.00115 -0.00249 0.00000 -0.00277 1.90378 A17 1.88641 0.00026 -0.01433 0.00000 -0.01473 1.87169 A18 1.89015 -0.00040 -0.01202 0.00000 -0.01209 1.87806 A19 1.97429 -0.00333 -0.02358 0.00000 -0.02457 1.94972 A20 2.03945 0.00747 0.00092 0.00000 0.00028 2.03973 A21 2.16712 -0.00008 0.04259 0.00000 0.04252 2.20964 A22 2.13485 -0.00095 0.02035 0.00000 0.01972 2.15457 A23 2.10920 0.00373 0.00532 0.00000 0.00470 2.11390 A24 2.03583 -0.00230 -0.02126 0.00000 -0.02189 2.01394 D1 -3.13726 0.00035 0.00253 0.00000 0.00251 -3.13475 D2 0.01310 0.00088 0.00768 0.00000 0.00770 0.02080 D3 0.00452 0.00017 0.00264 0.00000 0.00262 0.00714 D4 -3.12830 0.00070 0.00779 0.00000 0.00781 -3.12049 D5 -2.69191 0.00059 0.00456 0.00000 0.00458 -2.68733 D6 -0.61195 0.00011 -0.00390 0.00000 -0.00386 -0.61581 D7 1.49534 0.00071 0.00364 0.00000 0.00362 1.49896 D8 0.45835 0.00109 0.00962 0.00000 0.00961 0.46796 D9 2.53830 0.00061 0.00117 0.00000 0.00118 2.53948 D10 -1.63759 0.00121 0.00870 0.00000 0.00866 -1.62894 D11 1.03796 -0.00149 -0.00546 0.00000 -0.00562 1.03234 D12 -1.04297 0.00065 0.00247 0.00000 0.00244 -1.04053 D13 -3.14100 0.00037 0.00037 0.00000 0.00043 -3.14057 D14 -1.06351 -0.00231 -0.00959 0.00000 -0.00968 -1.07320 D15 3.13874 -0.00016 -0.00166 0.00000 -0.00162 3.13712 D16 1.04071 -0.00044 -0.00376 0.00000 -0.00363 1.03708 D17 3.13941 -0.00035 -0.00131 0.00000 -0.00141 3.13800 D18 1.05848 0.00180 0.00662 0.00000 0.00665 1.06513 D19 -1.03956 0.00151 0.00452 0.00000 0.00464 -1.03491 D20 1.29113 0.00287 0.02076 0.00000 0.02022 1.31135 D21 -1.40077 -0.00530 -0.03042 0.00000 -0.02977 -1.43055 D22 -2.87363 0.00445 0.03474 0.00000 0.03391 -2.83972 D23 0.71765 -0.00372 -0.01644 0.00000 -0.01608 0.70157 D24 -0.81011 0.00301 0.01680 0.00000 0.01639 -0.79372 D25 2.78117 -0.00516 -0.03438 0.00000 -0.03361 2.74757 D26 0.73775 -0.03103 -0.20684 0.00000 -0.20599 0.53176 D27 -2.49405 -0.02467 -0.16102 0.00000 -0.16014 -2.65419 D28 -1.89957 -0.03962 -0.24223 0.00000 -0.24310 -2.14268 D29 1.15182 -0.03326 -0.19641 0.00000 -0.19726 0.95455 Item Value Threshold Converged? Maximum Force 0.039615 0.000450 NO RMS Force 0.009080 0.000300 NO Maximum Displacement 0.312873 0.001800 NO RMS Displacement 0.063428 0.001200 NO Predicted change in Energy=-2.322069D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.956042 -1.436052 -1.596537 2 1 0 -3.436492 -1.381511 -2.535035 3 1 0 -5.022260 -1.314276 -1.607248 4 6 0 -3.307352 -1.643349 -0.483398 5 1 0 -3.852490 -1.699780 0.440844 6 6 0 -1.794509 -1.795814 -0.411221 7 1 0 -1.536597 -2.389876 0.459515 8 1 0 -1.455901 -2.312422 -1.302895 9 6 0 -1.064885 -0.411871 -0.298850 10 1 0 -1.404219 0.104710 0.586873 11 1 0 -1.321559 0.177075 -1.173097 12 6 0 0.469157 -0.487306 -0.222878 13 1 0 0.907743 -0.712483 -1.187969 14 6 0 1.018739 -0.754212 1.011129 15 1 0 0.526238 -1.352135 1.766666 16 1 0 2.007934 -0.402221 1.270365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074098 0.000000 3 H 1.073203 1.838469 0.000000 4 C 1.304932 2.072306 2.076592 0.000000 5 H 2.056987 3.021623 2.389907 1.074515 0.000000 6 C 2.491310 2.716311 3.475735 1.522219 2.229467 7 H 3.315244 3.686968 4.192645 2.140552 2.416597 8 H 2.665512 2.511475 3.715891 2.132395 3.026482 9 C 3.330425 3.400772 4.264629 2.565006 3.158575 10 H 3.695000 4.010647 4.462948 2.796981 3.044920 11 H 3.118009 2.959224 4.013453 2.780828 3.540198 12 C 4.729634 4.625988 5.723287 3.958071 4.537317 13 H 4.934256 4.597234 5.975189 4.373781 5.127144 14 C 5.658027 5.728688 6.607816 4.662536 4.994816 15 H 5.604374 5.848822 6.493886 4.454661 4.588237 16 H 6.697532 6.714302 7.650890 5.733092 6.059400 6 7 8 9 10 6 C 0.000000 7 H 1.085178 0.000000 8 H 1.084722 1.765956 0.000000 9 C 1.568527 2.170285 2.184742 0.000000 10 H 2.181858 2.501340 3.068618 1.080049 0.000000 11 H 2.167124 3.049738 2.496496 1.084918 1.763395 12 C 2.621421 2.847539 2.864146 1.537773 2.125021 13 H 3.013156 3.391556 2.856541 2.184528 3.027051 14 C 3.319996 3.083734 3.729151 2.484900 2.605468 15 H 3.213395 2.653457 3.777992 2.771665 2.690906 16 H 4.385020 4.143904 4.718970 3.450325 3.516664 11 12 13 14 15 11 H 0.000000 12 C 2.133302 0.000000 13 H 2.400275 1.083727 0.000000 14 C 3.333936 1.376973 2.202294 0.000000 15 H 3.794080 2.170132 3.047059 1.082084 0.000000 16 H 4.170325 2.145891 2.711105 1.081484 1.828681 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 -2.812473 -0.340902 -0.009016 2 1 0 -2.655001 -1.250961 0.539329 3 1 0 -3.771678 -0.192402 -0.466879 4 6 0 -1.865396 0.550875 -0.112105 5 1 0 -2.051703 1.455497 -0.661223 6 6 0 -0.480589 0.376413 0.495367 7 1 0 -0.049511 1.353462 0.688131 8 1 0 -0.579583 -0.156450 1.434984 9 6 0 0.487277 -0.411959 -0.454360 10 1 0 0.583510 0.116166 -1.391553 11 1 0 0.055144 -1.389461 -0.640901 12 6 0 1.907281 -0.628295 0.094760 13 1 0 1.928787 -1.396025 0.859346 14 6 0 2.794697 0.415091 -0.046279 15 1 0 2.496127 1.455142 -0.053639 16 1 0 3.859133 0.237697 -0.117797 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7557079 1.4720324 1.4095992 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 213.1240459480 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) = -231.638308723 A.U. after 13 cycles Convg = 0.2991D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007059388 0.001710878 -0.010294953 2 1 -0.002542550 0.000222270 -0.002383865 3 1 0.000094719 0.000338372 -0.002822565 4 6 0.011650989 -0.000656025 0.011865136 5 1 0.001593773 0.000984959 0.002192324 6 6 -0.001145188 0.003631510 0.001569207 7 1 0.001855849 -0.001016220 -0.002709012 8 1 0.002794343 -0.000138935 0.001737179 9 6 0.001200689 -0.014173944 -0.003971063 10 1 -0.004389299 0.001083570 -0.001808769 11 1 -0.002556100 0.001410318 0.002310634 12 6 -0.019351672 -0.050324805 0.050298343 13 1 0.018924674 0.035673063 0.007265482 14 6 0.006580448 0.016524688 -0.049423421 15 1 -0.014508937 0.028303295 0.005505939 16 1 0.006857650 -0.023572993 -0.009330595 ------------------------------------------------------------------- Cartesian Forces: Max 0.050324805 RMS 0.016053834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052266923 RMS 0.009714241 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 3 4 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.509 Quartic linear search produced a step of 1.00005. Iteration 1 RMS(Cart)= 0.05916378 RMS(Int)= 0.00605914 Iteration 2 RMS(Cart)= 0.00634025 RMS(Int)= 0.00036484 Iteration 3 RMS(Cart)= 0.00007299 RMS(Int)= 0.00035640 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00035640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02975 0.00086 0.00286 0.00000 0.00286 2.03261 R2 2.02806 -0.00003 0.00224 0.00000 0.00224 2.03030 R3 2.46596 0.01831 -0.03509 0.00000 -0.03509 2.43087 R4 2.03054 0.00103 0.00315 0.00000 0.00315 2.03369 R5 2.87658 -0.00339 -0.01241 0.00000 -0.01241 2.86416 R6 2.05069 -0.00118 0.01060 0.00000 0.01060 2.06128 R7 2.04983 -0.00049 0.01028 0.00000 0.01028 2.06011 R8 2.96409 -0.00779 0.01991 0.00000 0.01991 2.98400 R9 2.04100 0.00041 0.00702 0.00000 0.00702 2.04801 R10 2.05020 -0.00049 0.01041 0.00000 0.01041 2.06061 R11 2.90597 -0.00160 -0.00155 0.00000 -0.00155 2.90442 R12 2.04795 -0.00622 0.00958 0.00000 0.00958 2.05753 R13 2.60210 -0.05227 0.01520 0.00000 0.01520 2.61730 R14 2.04484 -0.00519 0.00844 0.00000 0.00844 2.05328 R15 2.04371 -0.00364 0.00802 0.00000 0.00802 2.05172 A1 2.05565 -0.00420 -0.01431 0.00000 -0.01431 2.04133 A2 2.10941 0.00263 0.00555 0.00000 0.00555 2.11496 A3 2.11813 0.00157 0.00877 0.00000 0.00877 2.12689 A4 2.08274 0.00088 -0.00431 0.00000 -0.00432 2.07842 A5 2.15364 0.00294 0.02188 0.00000 0.02187 2.17552 A6 2.04672 -0.00382 -0.01762 0.00000 -0.01762 2.02910 A7 1.90613 0.00241 -0.00164 0.00000 -0.00162 1.90451 A8 1.89543 0.00334 -0.00569 0.00000 -0.00577 1.88966 A9 1.95770 -0.00513 0.01737 0.00000 0.01735 1.97505 A10 1.90147 -0.00206 -0.00343 0.00000 -0.00348 1.89799 A11 1.89122 0.00100 -0.00719 0.00000 -0.00721 1.88402 A12 1.91123 0.00044 0.00020 0.00000 0.00018 1.91141 A13 1.91199 0.00091 0.00054 0.00000 0.00057 1.91256 A14 1.88724 0.00138 -0.00852 0.00000 -0.00838 1.87886 A15 2.00898 -0.00812 0.03632 0.00000 0.03629 2.04526 A16 1.90378 -0.00279 -0.00277 0.00000 -0.00304 1.90074 A17 1.87169 0.00525 -0.01473 0.00000 -0.01512 1.85657 A18 1.87806 0.00345 -0.01209 0.00000 -0.01216 1.86590 A19 1.94972 0.00202 -0.02458 0.00000 -0.02555 1.92416 A20 2.03973 0.01165 0.00028 0.00000 -0.00039 2.03934 A21 2.20964 -0.00992 0.04252 0.00000 0.04244 2.25208 A22 2.15457 -0.00630 0.01972 0.00000 0.01914 2.17371 A23 2.11390 0.00420 0.00470 0.00000 0.00411 2.11801 A24 2.01394 0.00224 -0.02189 0.00000 -0.02248 1.99146 D1 -3.13475 0.00017 0.00251 0.00000 0.00249 -3.13226 D2 0.02080 0.00043 0.00770 0.00000 0.00772 0.02852 D3 0.00714 -0.00012 0.00262 0.00000 0.00260 0.00974 D4 -3.12049 0.00014 0.00781 0.00000 0.00783 -3.11266 D5 -2.68733 0.00022 0.00458 0.00000 0.00460 -2.68273 D6 -0.61581 0.00107 -0.00386 0.00000 -0.00382 -0.61963 D7 1.49896 0.00061 0.00362 0.00000 0.00360 1.50256 D8 0.46796 0.00044 0.00961 0.00000 0.00961 0.47757 D9 2.53948 0.00128 0.00118 0.00000 0.00119 2.54067 D10 -1.62894 0.00083 0.00866 0.00000 0.00861 -1.62033 D11 1.03234 -0.00157 -0.00562 0.00000 -0.00578 1.02657 D12 -1.04053 0.00047 0.00244 0.00000 0.00241 -1.03812 D13 -3.14057 0.00033 0.00043 0.00000 0.00049 -3.14007 D14 -1.07320 -0.00204 -0.00968 0.00000 -0.00978 -1.08297 D15 3.13712 0.00000 -0.00162 0.00000 -0.00159 3.13553 D16 1.03708 -0.00014 -0.00363 0.00000 -0.00350 1.03357 D17 3.13800 -0.00039 -0.00141 0.00000 -0.00151 3.13649 D18 1.06513 0.00164 0.00665 0.00000 0.00668 1.07181 D19 -1.03491 0.00150 0.00464 0.00000 0.00476 -1.03015 D20 1.31135 0.00189 0.02022 0.00000 0.01963 1.33098 D21 -1.43055 -0.00384 -0.02978 0.00000 -0.02908 -1.45962 D22 -2.83972 0.00163 0.03391 0.00000 0.03303 -2.80669 D23 0.70157 -0.00411 -0.01608 0.00000 -0.01568 0.68589 D24 -0.79372 0.00284 0.01639 0.00000 0.01593 -0.77778 D25 2.74757 -0.00289 -0.03361 0.00000 -0.03277 2.71479 D26 0.53176 -0.02142 -0.20599 0.00000 -0.20511 0.32666 D27 -2.65419 -0.01730 -0.16015 0.00000 -0.15926 -2.81346 D28 -2.14268 -0.03239 -0.24312 0.00000 -0.24400 -2.38668 D29 0.95455 -0.02826 -0.19727 0.00000 -0.19816 0.75639 Item Value Threshold Converged? Maximum Force 0.052267 0.000450 NO RMS Force 0.009714 0.000300 NO Maximum Displacement 0.342175 0.001800 NO RMS Displacement 0.062837 0.001200 NO Predicted change in Energy=-1.381459D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.974931 -1.435105 -1.592426 2 1 0 -3.478252 -1.369649 -2.544249 3 1 0 -5.041521 -1.305932 -1.589671 4 6 0 -3.315095 -1.657721 -0.510860 5 1 0 -3.847271 -1.725301 0.422088 6 6 0 -1.809316 -1.813710 -0.436746 7 1 0 -1.555943 -2.428730 0.427756 8 1 0 -1.473692 -2.323636 -1.339953 9 6 0 -1.048560 -0.437322 -0.294430 10 1 0 -1.385192 0.072916 0.600486 11 1 0 -1.300198 0.170969 -1.163737 12 6 0 0.485406 -0.487994 -0.213214 13 1 0 0.909120 -0.670336 -1.199468 14 6 0 1.037977 -0.734319 1.032683 15 1 0 0.500242 -1.171064 1.869749 16 1 0 2.074732 -0.494591 1.248259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075612 0.000000 3 H 1.074386 1.832781 0.000000 4 C 1.286362 2.060163 2.065946 0.000000 5 H 2.039308 3.010285 2.376820 1.076183 0.000000 6 C 2.483712 2.724721 3.469038 1.515650 2.213295 7 H 3.304531 3.694555 4.180901 2.137772 2.396878 8 H 2.666351 2.525605 3.718532 2.126406 3.016069 9 C 3.353209 3.440105 4.286708 2.583292 3.163079 10 H 3.713454 4.043668 4.479592 2.820411 3.054053 11 H 3.149197 3.003870 4.044768 2.798243 3.549403 12 C 4.763807 4.682054 5.754179 3.987564 4.550454 13 H 4.959157 4.641821 5.997196 4.392391 5.134749 14 C 5.701890 5.796069 6.645584 4.710036 5.022004 15 H 5.664234 5.945690 6.534288 4.523376 4.615601 16 H 6.749257 6.781185 7.704100 5.787711 6.104696 6 7 8 9 10 6 C 0.000000 7 H 1.090785 0.000000 8 H 1.090161 1.772740 0.000000 9 C 1.579065 2.178233 2.198190 0.000000 10 H 2.194331 2.513409 3.084899 1.083762 0.000000 11 H 2.174090 3.058871 2.506833 1.090428 1.768989 12 C 2.659556 2.888669 2.911562 1.536950 2.115624 13 H 3.046135 3.437491 2.903606 2.169308 3.009340 14 C 3.381033 3.156801 3.803133 2.490598 2.590400 15 H 3.326706 2.808731 3.940435 2.760587 2.591019 16 H 4.434539 4.194749 4.757684 3.483980 3.565494 11 12 13 14 15 11 H 0.000000 12 C 2.127466 0.000000 13 H 2.364351 1.088797 0.000000 14 C 3.333298 1.385016 2.236783 0.000000 15 H 3.774212 2.192154 3.136560 1.086547 0.000000 16 H 4.201291 2.159143 2.716782 1.085726 1.822878 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 -2.828081 -0.331894 -0.041298 2 1 0 -2.696874 -1.267249 0.473323 3 1 0 -3.779654 -0.163596 -0.510864 4 6 0 -1.883849 0.540418 -0.088462 5 1 0 -2.054645 1.468795 -0.605294 6 6 0 -0.507887 0.354579 0.519312 7 1 0 -0.087178 1.332522 0.756885 8 1 0 -0.616286 -0.214002 1.443117 9 6 0 0.500604 -0.388395 -0.442137 10 1 0 0.605209 0.173327 -1.363042 11 1 0 0.078509 -1.367319 -0.671435 12 6 0 1.924891 -0.627732 0.083544 13 1 0 1.930048 -1.450563 0.796567 14 6 0 2.824407 0.417016 -0.049287 15 1 0 2.544562 1.453439 -0.216917 16 1 0 3.895807 0.250692 0.007625 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9022675 1.4463577 1.3877419 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 212.4390955927 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) = -231.652126285 A.U. after 12 cycles Convg = 0.6622D-08 -V/T = 2.0027 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020199210 0.006712470 -0.036446908 2 1 -0.002366742 0.000524336 -0.001534164 3 1 0.000722039 -0.000334282 -0.001941460 4 6 0.021665501 -0.002017452 0.039559283 5 1 0.001606307 0.001086137 0.001560952 6 6 0.010720372 -0.000558739 0.001031634 7 1 0.001066715 0.000947215 -0.005854656 8 1 0.002836417 0.001735282 0.004671398 9 6 -0.005217729 -0.002691024 -0.004350195 10 1 -0.006107258 -0.000515450 -0.003822485 11 1 -0.003265760 -0.000254426 0.005514508 12 6 -0.015506386 -0.055007926 0.057991236 13 1 0.019145963 0.027414791 0.015152894 14 6 0.004660012 0.018009074 -0.058104055 15 1 -0.008311280 0.023313761 -0.005365102 16 1 -0.001448962 -0.018363769 -0.008062879 ------------------------------------------------------------------- Cartesian Forces: Max 0.058104055 RMS 0.018772641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070465004 RMS 0.012508013 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 4 5 Eigenvalues --- 0.00237 0.00237 0.00237 0.01246 0.01711 Eigenvalues --- 0.02672 0.02681 0.02681 0.03162 0.03566 Eigenvalues --- 0.03952 0.05198 0.05327 0.09253 0.09976 Eigenvalues --- 0.12794 0.13201 0.15422 0.15775 0.15999 Eigenvalues --- 0.16000 0.16000 0.16231 0.21580 0.22051 Eigenvalues --- 0.22079 0.22936 0.28365 0.28519 0.28632 Eigenvalues --- 0.36829 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37342 Eigenvalues --- 0.53584 0.603271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.60346883D-02. Quartic linear search produced a step of 0.99113. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.860 Iteration 1 RMS(Cart)= 0.06857102 RMS(Int)= 0.04038798 Iteration 2 RMS(Cart)= 0.04066748 RMS(Int)= 0.00346548 Iteration 3 RMS(Cart)= 0.00351909 RMS(Int)= 0.00112201 Iteration 4 RMS(Cart)= 0.00002262 RMS(Int)= 0.00112177 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00112177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03261 0.00030 0.00284 -0.00077 0.00207 2.03468 R2 2.03030 -0.00076 0.00222 -0.00286 -0.00065 2.02965 R3 2.43087 0.04597 -0.03478 0.09457 0.05979 2.49066 R4 2.03369 0.00049 0.00312 -0.00044 0.00268 2.03638 R5 2.86416 -0.00086 -0.01230 0.00414 -0.00816 2.85600 R6 2.06128 -0.00493 0.01050 -0.01648 -0.00598 2.05530 R7 2.06011 -0.00381 0.01019 -0.01375 -0.00357 2.05654 R8 2.98400 -0.01488 0.01974 -0.05185 -0.03211 2.95189 R9 2.04801 -0.00150 0.00695 -0.00687 0.00009 2.04810 R10 2.06061 -0.00378 0.01032 -0.01373 -0.00341 2.05720 R11 2.90442 -0.00122 -0.00154 -0.00231 -0.00385 2.90056 R12 2.05753 -0.01087 0.00950 -0.02905 -0.01955 2.03797 R13 2.61730 -0.07047 0.01506 -0.11873 -0.10367 2.51363 R14 2.05328 -0.00939 0.00836 -0.02530 -0.01694 2.03634 R15 2.05172 -0.00704 0.00795 -0.01972 -0.01177 2.03995 A1 2.04133 -0.00321 -0.01419 -0.00779 -0.02198 2.01936 A2 2.11496 0.00259 0.00550 0.00914 0.01463 2.12959 A3 2.12689 0.00063 0.00869 -0.00135 0.00733 2.13423 A4 2.07842 0.00242 -0.00428 0.01292 0.00863 2.08705 A5 2.17552 -0.00083 0.02168 -0.01386 0.00781 2.18333 A6 2.02910 -0.00160 -0.01747 0.00099 -0.01648 2.01262 A7 1.90451 0.00384 -0.00160 0.01760 0.01592 1.92043 A8 1.88966 0.00581 -0.00572 0.03114 0.02529 1.91495 A9 1.97505 -0.01030 0.01720 -0.04389 -0.02660 1.94845 A10 1.89799 -0.00279 -0.00345 -0.01145 -0.01512 1.88287 A11 1.88402 0.00263 -0.00714 0.00925 0.00220 1.88621 A12 1.91141 0.00092 0.00017 -0.00218 -0.00185 1.90956 A13 1.91256 0.00170 0.00057 -0.00250 -0.00147 1.91109 A14 1.87886 0.00365 -0.00830 0.00968 0.00169 1.88055 A15 2.04526 -0.01831 0.03596 -0.08072 -0.04454 2.00073 A16 1.90074 -0.00423 -0.00301 -0.01795 -0.02161 1.87912 A17 1.85657 0.01029 -0.01498 0.05639 0.04103 1.89760 A18 1.86590 0.00734 -0.01205 0.03755 0.02518 1.89108 A19 1.92416 0.00766 -0.02533 0.06772 0.03947 1.96363 A20 2.03934 0.01512 -0.00039 0.06022 0.05642 2.09576 A21 2.25208 -0.01949 0.04206 -0.09327 -0.05562 2.19646 A22 2.17371 -0.01085 0.01897 -0.05771 -0.03942 2.13430 A23 2.11801 0.00434 0.00408 0.01732 0.02072 2.13873 A24 1.99146 0.00651 -0.02228 0.04038 0.01743 2.00890 D1 -3.13226 -0.00002 0.00247 -0.00121 0.00124 -3.13103 D2 0.02852 -0.00004 0.00765 -0.00373 0.00393 0.03246 D3 0.00974 -0.00042 0.00258 -0.00637 -0.00380 0.00594 D4 -3.11266 -0.00044 0.00776 -0.00889 -0.00110 -3.11376 D5 -2.68273 -0.00015 0.00456 0.00869 0.01313 -2.66960 D6 -0.61963 0.00198 -0.00378 0.02261 0.01902 -0.60061 D7 1.50256 0.00054 0.00357 0.01325 0.01678 1.51935 D8 0.47757 -0.00021 0.00952 0.00611 0.01548 0.49305 D9 2.54067 0.00192 0.00118 0.02003 0.02138 2.56205 D10 -1.62033 0.00048 0.00854 0.01066 0.01914 -1.60119 D11 1.02657 -0.00165 -0.00573 -0.01343 -0.01932 1.00725 D12 -1.03812 0.00037 0.00239 0.00387 0.00631 -1.03180 D13 -3.14007 0.00019 0.00049 0.00128 0.00180 -3.13827 D14 -1.08297 -0.00178 -0.00969 -0.01419 -0.02402 -1.10699 D15 3.13553 0.00024 -0.00157 0.00311 0.00161 3.13714 D16 1.03357 0.00006 -0.00347 0.00052 -0.00291 1.03067 D17 3.13649 -0.00046 -0.00150 -0.00458 -0.00617 3.13032 D18 1.07181 0.00156 0.00662 0.01272 0.01946 1.09127 D19 -1.03015 0.00138 0.00472 0.01013 0.01495 -1.01521 D20 1.33098 0.00110 0.01946 0.01840 0.03991 1.37090 D21 -1.45962 -0.00241 -0.02882 -0.04565 -0.07631 -1.53593 D22 -2.80669 -0.00091 0.03274 0.00523 0.03934 -2.76734 D23 0.68589 -0.00442 -0.01554 -0.05881 -0.07688 0.60901 D24 -0.77778 0.00272 0.01579 0.02982 0.04803 -0.72976 D25 2.71479 -0.00079 -0.03248 -0.03422 -0.06819 2.64660 D26 0.32666 -0.01212 -0.20329 -0.09033 -0.29579 0.03086 D27 -2.81346 -0.01003 -0.15785 -0.08056 -0.24063 -3.05408 D28 -2.38668 -0.02501 -0.24184 -0.21610 -0.45573 -2.84241 D29 0.75639 -0.02291 -0.19640 -0.20634 -0.40056 0.35583 Item Value Threshold Converged? Maximum Force 0.070465 0.000450 NO RMS Force 0.012508 0.000300 NO Maximum Displacement 0.591438 0.001800 NO RMS Displacement 0.102999 0.001200 NO Predicted change in Energy=-3.118138D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.975203 -1.424891 -1.619495 2 1 0 -3.495708 -1.349043 -2.580551 3 1 0 -5.041274 -1.294264 -1.619244 4 6 0 -3.295489 -1.667606 -0.516681 5 1 0 -3.816773 -1.745241 0.423248 6 6 0 -1.794713 -1.827832 -0.438465 7 1 0 -1.531120 -2.461001 0.405650 8 1 0 -1.429093 -2.308562 -1.343761 9 6 0 -1.077368 -0.452380 -0.255110 10 1 0 -1.448764 0.032799 0.640047 11 1 0 -1.341008 0.175230 -1.104641 12 6 0 0.453055 -0.535074 -0.171898 13 1 0 0.913266 -0.654866 -1.139838 14 6 0 1.047419 -0.727451 1.002429 15 1 0 0.489809 -0.858089 1.915223 16 1 0 2.120470 -0.713253 1.119353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076707 0.000000 3 H 1.074044 1.820957 0.000000 4 C 1.317999 2.097886 2.098284 0.000000 5 H 2.073770 3.046779 2.423748 1.077604 0.000000 6 C 2.512315 2.776896 3.495581 1.511330 2.199567 7 H 3.338904 3.743454 4.216948 2.143168 2.395168 8 H 2.709166 2.592532 3.761986 2.139700 3.023353 9 C 3.347354 3.472759 4.275767 2.542687 3.104190 10 H 3.689619 4.058537 4.446529 2.764017 2.969157 11 H 3.124812 3.023980 4.014499 2.749862 3.485981 12 C 4.743078 4.696476 5.732263 3.931042 4.477738 13 H 4.971936 4.690052 6.007929 4.373510 5.099551 14 C 5.708559 5.819289 6.653317 4.696002 5.003170 15 H 5.722922 6.028048 6.578418 4.571428 4.643240 16 H 6.720488 6.755367 7.689478 5.737596 6.066335 6 7 8 9 10 6 C 0.000000 7 H 1.087619 0.000000 8 H 1.088273 1.759001 0.000000 9 C 1.562073 2.162649 2.180432 0.000000 10 H 2.178261 2.506146 3.068852 1.083808 0.000000 11 H 2.159143 3.044148 2.496830 1.088625 1.753806 12 C 2.606674 2.824838 2.839191 1.534913 2.144447 13 H 3.033303 3.409646 2.874534 2.187777 3.036456 14 C 3.371162 3.163891 3.760004 2.484308 2.634432 15 H 3.420423 2.988694 4.050560 2.707579 2.485522 16 H 4.358641 4.110731 4.605578 3.490468 3.677739 11 12 13 14 15 11 H 0.000000 12 C 2.143176 0.000000 13 H 2.402509 1.078450 0.000000 14 C 3.310462 1.330158 2.147691 0.000000 15 H 3.679567 2.112288 3.090957 1.077584 0.000000 16 H 4.209202 2.116447 2.562167 1.079496 1.820286 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 -2.835874 -0.344720 -0.047226 2 1 0 -2.727504 -1.301155 0.435252 3 1 0 -3.787079 -0.162331 -0.511459 4 6 0 -1.863632 0.545039 -0.061155 5 1 0 -2.018143 1.494210 -0.547396 6 6 0 -0.492020 0.342834 0.540435 7 1 0 -0.065553 1.301636 0.826335 8 1 0 -0.570926 -0.268529 1.437289 9 6 0 0.484775 -0.340261 -0.469182 10 1 0 0.555586 0.261729 -1.367644 11 1 0 0.055295 -1.300895 -0.748169 12 6 0 1.899662 -0.582975 0.074086 13 1 0 1.951693 -1.445189 0.719789 14 6 0 2.828756 0.362070 -0.039917 15 1 0 2.621467 1.322679 -0.482013 16 1 0 3.855160 0.205930 0.255766 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3125211 1.4497630 1.4007530 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 213.3786727513 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) = -231.682976291 A.U. after 11 cycles Convg = 0.9119D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001972310 -0.000955778 -0.000563176 2 1 0.000346715 -0.000288997 0.001203217 3 1 0.000575387 -0.000261353 0.001192060 4 6 -0.002933113 0.001220264 0.002097370 5 1 -0.000479106 0.001679349 -0.001161297 6 6 0.008476041 -0.001032852 -0.001791167 7 1 -0.000520163 0.000471942 -0.003034602 8 1 0.000622589 0.001540872 0.002317462 9 6 0.002051383 0.005422416 -0.004549708 10 1 -0.001933417 -0.000812106 -0.000605673 11 1 -0.001418005 -0.000662391 0.003341797 12 6 -0.022724124 -0.029490471 0.015560602 13 1 0.011624127 0.013108927 0.007414233 14 6 0.008858365 0.010398762 -0.015757456 15 1 -0.001258252 0.008162338 -0.002522344 16 1 -0.003260738 -0.008500922 -0.003141319 ------------------------------------------------------------------- Cartesian Forces: Max 0.029490471 RMS 0.007619200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018427569 RMS 0.004615670 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 5 6 Trust test= 9.89D-01 RLast= 7.57D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00237 0.00237 0.00237 0.01261 0.01465 Eigenvalues --- 0.02660 0.02681 0.02684 0.03302 0.03797 Eigenvalues --- 0.04070 0.05285 0.05368 0.09014 0.09585 Eigenvalues --- 0.12650 0.12986 0.15738 0.15856 0.15996 Eigenvalues --- 0.16000 0.16004 0.16304 0.21574 0.21857 Eigenvalues --- 0.22003 0.22296 0.28338 0.28424 0.28720 Eigenvalues --- 0.36766 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.37343 Eigenvalues --- 0.51948 0.662431000.000001000.000001000.00000 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=-6.82629647D-03. Quartic linear search produced a step of 0.52707. Iteration 1 RMS(Cart)= 0.07021682 RMS(Int)= 0.02464215 Iteration 2 RMS(Cart)= 0.02342144 RMS(Int)= 0.00389683 Iteration 3 RMS(Cart)= 0.00094135 RMS(Int)= 0.00382033 Iteration 4 RMS(Cart)= 0.00000221 RMS(Int)= 0.00382033 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00382033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03468 -0.00094 0.00109 -0.00403 -0.00294 2.03174 R2 2.02965 -0.00060 -0.00034 -0.00143 -0.00177 2.02788 R3 2.49066 -0.00330 0.03151 -0.04759 -0.01608 2.47458 R4 2.03638 -0.00090 0.00142 -0.00410 -0.00269 2.03369 R5 2.85600 0.00052 -0.00430 0.00382 -0.00049 2.85551 R6 2.05530 -0.00276 -0.00315 -0.00481 -0.00796 2.04734 R7 2.05654 -0.00240 -0.00188 -0.00474 -0.00662 2.04991 R8 2.95189 -0.00582 -0.01692 -0.00615 -0.02308 2.92882 R9 2.04810 -0.00020 0.00005 0.00113 0.00118 2.04928 R10 2.05720 -0.00265 -0.00180 -0.00575 -0.00754 2.04966 R11 2.90056 -0.00632 -0.00203 -0.03058 -0.03261 2.86795 R12 2.03797 -0.00315 -0.01031 0.00075 -0.00956 2.02841 R13 2.51363 -0.01843 -0.05464 0.00770 -0.04694 2.46670 R14 2.03634 -0.00248 -0.00893 0.00163 -0.00730 2.02904 R15 2.03995 -0.00369 -0.00621 -0.00603 -0.01223 2.02772 A1 2.01936 0.00141 -0.01158 0.02165 0.01006 2.02942 A2 2.12959 -0.00037 0.00771 -0.01060 -0.00289 2.12671 A3 2.13423 -0.00104 0.00387 -0.01104 -0.00718 2.12705 A4 2.08705 0.00019 0.00455 -0.00841 -0.00389 2.08316 A5 2.18333 -0.00287 0.00412 -0.01703 -0.01294 2.17039 A6 2.01262 0.00267 -0.00869 0.02521 0.01649 2.02911 A7 1.92043 0.00069 0.00839 -0.00815 0.00018 1.92060 A8 1.91495 0.00198 0.01333 0.00227 0.01555 1.93050 A9 1.94845 -0.00314 -0.01402 0.00025 -0.01371 1.93475 A10 1.88287 -0.00088 -0.00797 0.00113 -0.00696 1.87592 A11 1.88621 0.00118 0.00116 0.00335 0.00455 1.89076 A12 1.90956 0.00022 -0.00097 0.00122 0.00038 1.90994 A13 1.91109 0.00213 -0.00078 0.00245 0.00194 1.91303 A14 1.88055 0.00253 0.00089 0.01067 0.01229 1.89284 A15 2.00073 -0.01173 -0.02347 -0.04330 -0.06654 1.93419 A16 1.87912 -0.00211 -0.01139 0.00790 -0.00431 1.87481 A17 1.89760 0.00487 0.02163 0.00245 0.02320 1.92080 A18 1.89108 0.00470 0.01327 0.02292 0.03591 1.92699 A19 1.96363 0.00550 0.02081 0.04763 0.05692 2.02056 A20 2.09576 0.01168 0.02974 0.05486 0.07310 2.16886 A21 2.19646 -0.01573 -0.02931 -0.06190 -0.10270 2.09376 A22 2.13430 -0.00342 -0.02078 0.00125 -0.02000 2.11430 A23 2.13873 0.00050 0.01092 -0.00679 0.00365 2.14238 A24 2.00890 0.00296 0.00919 0.00884 0.01755 2.02645 D1 -3.13103 -0.00001 0.00065 -0.00317 -0.00248 -3.13351 D2 0.03246 0.00014 0.00207 0.00952 0.01156 0.04402 D3 0.00594 -0.00009 -0.00200 -0.00050 -0.00246 0.00348 D4 -3.11376 0.00005 -0.00058 0.01220 0.01158 -3.10218 D5 -2.66960 0.00048 0.00692 0.07031 0.07713 -2.59247 D6 -0.60061 0.00103 0.01002 0.06814 0.07825 -0.52235 D7 1.51935 0.00058 0.00884 0.07139 0.08016 1.59950 D8 0.49305 0.00064 0.00816 0.08288 0.09099 0.58404 D9 2.56205 0.00119 0.01127 0.08070 0.09211 2.65416 D10 -1.60119 0.00074 0.01009 0.08395 0.09402 -1.50717 D11 1.00725 -0.00018 -0.01018 0.00966 -0.00076 1.00649 D12 -1.03180 -0.00023 0.00333 -0.00702 -0.00361 -1.03541 D13 -3.13827 -0.00050 0.00095 -0.01606 -0.01500 3.12991 D14 -1.10699 0.00013 -0.01266 0.01741 0.00452 -1.10248 D15 3.13714 0.00008 0.00085 0.00074 0.00167 3.13881 D16 1.03067 -0.00019 -0.00153 -0.00831 -0.00972 1.02095 D17 3.13032 0.00040 -0.00325 0.01351 0.01005 3.14037 D18 1.09127 0.00034 0.01026 -0.00317 0.00720 1.09847 D19 -1.01521 0.00007 0.00788 -0.01221 -0.00419 -1.01939 D20 1.37090 0.00141 0.02104 0.02649 0.05386 1.42476 D21 -1.53593 -0.00235 -0.04022 -0.13542 -0.18214 -1.71807 D22 -2.76734 -0.00029 0.02074 0.00123 0.02777 -2.73957 D23 0.60901 -0.00405 -0.04052 -0.16068 -0.20823 0.40078 D24 -0.72976 0.00242 0.02531 0.02447 0.05689 -0.67286 D25 2.64660 -0.00134 -0.03594 -0.13744 -0.17911 2.46749 D26 0.03086 -0.00262 -0.15590 0.11559 -0.04958 -0.01871 D27 -3.05408 -0.00347 -0.12683 0.04150 -0.09460 3.13451 D28 -2.84241 -0.01070 -0.24020 -0.08825 -0.31918 3.12159 D29 0.35583 -0.01155 -0.21112 -0.16235 -0.36420 -0.00837 Item Value Threshold Converged? Maximum Force 0.018428 0.000450 NO RMS Force 0.004616 0.000300 NO Maximum Displacement 0.413186 0.001800 NO RMS Displacement 0.084951 0.001200 NO Predicted change in Energy=-9.871773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.969611 -1.445436 -1.637296 2 1 0 -3.486400 -1.410793 -2.597119 3 1 0 -5.032831 -1.300133 -1.635152 4 6 0 -3.298605 -1.658148 -0.533092 5 1 0 -3.824185 -1.692238 0.405400 6 6 0 -1.797879 -1.821105 -0.465206 7 1 0 -1.533444 -2.492035 0.343307 8 1 0 -1.418790 -2.253760 -1.384893 9 6 0 -1.105700 -0.457480 -0.213237 10 1 0 -1.483571 -0.021731 0.705094 11 1 0 -1.366899 0.214951 -1.023200 12 6 0 0.400381 -0.624438 -0.128839 13 1 0 0.917715 -0.674406 -1.068006 14 6 0 1.069351 -0.705492 0.989093 15 1 0 0.573290 -0.639440 1.939059 16 1 0 2.134685 -0.829842 1.020351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075152 0.000000 3 H 1.073105 1.824576 0.000000 4 C 1.309489 2.087261 2.085726 0.000000 5 H 2.062685 3.034540 2.403836 1.076181 0.000000 6 C 2.496265 2.750365 3.479239 1.511073 2.209180 7 H 3.309542 3.691778 4.192928 2.139915 2.427143 8 H 2.687709 2.540688 3.746109 2.148028 3.050636 9 C 3.347535 3.501347 4.260782 2.520464 3.049180 10 H 3.700557 4.104318 4.439405 2.739583 2.891174 11 H 3.147715 3.100412 4.013605 2.734994 3.422940 12 C 4.695350 4.670956 5.678498 3.861926 4.390053 13 H 4.980415 4.719818 6.010174 4.362480 5.068779 14 C 5.730321 5.840654 6.669100 4.722673 5.026039 15 H 5.837628 6.136202 6.681325 4.705408 4.774754 16 H 6.686141 6.709709 7.658079 5.711385 6.052274 6 7 8 9 10 6 C 0.000000 7 H 1.083405 0.000000 8 H 1.084768 1.748312 0.000000 9 C 1.549862 2.152236 2.167355 0.000000 10 H 2.169364 2.497155 3.058463 1.084433 0.000000 11 H 2.154675 3.036915 2.495606 1.084633 1.748322 12 C 2.525372 2.729564 2.746224 1.517656 2.146620 13 H 3.008777 3.362107 2.837963 2.207237 3.055494 14 C 3.403027 3.222316 3.771444 2.497590 2.658119 15 H 3.577606 3.227516 4.197984 2.735780 2.476875 16 H 4.319091 4.083681 4.521054 3.487190 3.720780 11 12 13 14 15 11 H 0.000000 12 C 2.151217 0.000000 13 H 2.452024 1.073390 0.000000 14 C 3.291178 1.305321 2.062915 0.000000 15 H 3.642704 2.075169 3.026928 1.073720 0.000000 16 H 4.186739 2.090607 2.422068 1.073022 1.821601 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 -2.836259 -0.332752 -0.064371 2 1 0 -2.739092 -1.317986 0.354945 3 1 0 -3.779425 -0.101724 -0.521121 4 6 0 -1.859722 0.538328 -0.015819 5 1 0 -2.003249 1.516098 -0.441883 6 6 0 -0.494858 0.257528 0.568679 7 1 0 -0.081277 1.162400 0.997543 8 1 0 -0.563664 -0.477773 1.363236 9 6 0 0.478658 -0.253347 -0.523725 10 1 0 0.548648 0.479201 -1.320261 11 1 0 0.067777 -1.160962 -0.952489 12 6 0 1.853704 -0.519530 0.060804 13 1 0 1.974064 -1.462090 0.560063 14 6 0 2.857502 0.311541 -0.013861 15 1 0 2.763447 1.251391 -0.524459 16 1 0 3.818623 0.100835 0.414186 --------------------------------------------------------------------- Rotational constants (GHZ): 14.0628305 1.4447442 1.4117763 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 214.6091632344 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) = -231.690728499 A.U. after 13 cycles Convg = 0.2144D-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 -0.004771009 0.000595089 -0.008026058 2 1 -0.000164753 -0.000009453 -0.000168716 3 1 -0.000300380 0.000009841 -0.000383659 4 6 0.003388872 -0.001823808 0.006408681 5 1 0.000925991 0.000908898 0.000724430 6 6 -0.001501652 -0.001380828 0.000468556 7 1 0.000449400 -0.000530877 -0.000013435 8 1 -0.000626904 0.000873089 -0.000472866 9 6 0.004694346 0.000069542 0.000944692 10 1 -0.000095520 -0.000965193 0.000457264 11 1 0.000690054 -0.000169234 0.000212772 12 6 -0.010103474 0.005243783 -0.011882010 13 1 0.000764309 -0.001950417 -0.002203955 14 6 0.006184069 -0.000208031 0.013032722 15 1 0.000334403 0.000005261 0.001764080 16 1 0.000132249 -0.000667663 -0.000862498 ------------------------------------------------------------------- Cartesian Forces: Max 0.013032722 RMS 0.003734328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015396436 RMS 0.002403801 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 6 7 Trust test= 7.85D-01 RLast= 6.62D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00234 0.00237 0.00237 0.01251 0.01521 Eigenvalues --- 0.02657 0.02682 0.02684 0.03618 0.04134 Eigenvalues --- 0.04150 0.05375 0.05382 0.08883 0.08985 Eigenvalues --- 0.12586 0.12590 0.15657 0.15903 0.15998 Eigenvalues --- 0.16000 0.16102 0.16383 0.21504 0.21640 Eigenvalues --- 0.21952 0.22422 0.28195 0.28396 0.28855 Eigenvalues --- 0.36737 0.37206 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37242 0.37446 Eigenvalues --- 0.57245 0.662131000.000001000.000001000.00000 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=-1.95277495D-03. Quartic linear search produced a step of -0.05026. Iteration 1 RMS(Cart)= 0.08752036 RMS(Int)= 0.00270412 Iteration 2 RMS(Cart)= 0.00355949 RMS(Int)= 0.00014042 Iteration 3 RMS(Cart)= 0.00000514 RMS(Int)= 0.00014038 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03174 0.00008 0.00015 -0.00005 0.00010 2.03184 R2 2.02788 0.00030 0.00009 0.00057 0.00066 2.02854 R3 2.47458 0.01001 0.00081 0.01665 0.01745 2.49203 R4 2.03369 0.00015 0.00014 0.00017 0.00030 2.03399 R5 2.85551 0.00095 0.00002 0.00308 0.00310 2.85861 R6 2.04734 0.00043 0.00040 0.00029 0.00069 2.04803 R7 2.04991 -0.00017 0.00033 -0.00104 -0.00071 2.04921 R8 2.92882 0.00259 0.00116 0.00602 0.00718 2.93599 R9 2.04928 0.00003 -0.00006 0.00018 0.00012 2.04940 R10 2.04966 -0.00043 0.00038 -0.00177 -0.00139 2.04827 R11 2.86795 -0.00294 0.00164 -0.01235 -0.01071 2.85725 R12 2.02841 0.00239 0.00048 0.00496 0.00544 2.03385 R13 2.46670 0.01540 0.00236 0.02210 0.02445 2.49115 R14 2.02904 0.00141 0.00037 0.00271 0.00308 2.03212 R15 2.02772 0.00018 0.00061 -0.00070 -0.00008 2.02763 A1 2.02942 -0.00040 -0.00051 -0.00154 -0.00204 2.02738 A2 2.12671 0.00004 0.00015 0.00010 0.00024 2.12695 A3 2.12705 0.00036 0.00036 0.00142 0.00178 2.12883 A4 2.08316 0.00080 0.00020 0.00486 0.00506 2.08822 A5 2.17039 0.00048 0.00065 0.00076 0.00141 2.17180 A6 2.02911 -0.00128 -0.00083 -0.00552 -0.00635 2.02276 A7 1.92060 0.00005 -0.00001 0.00426 0.00425 1.92486 A8 1.93050 -0.00112 -0.00078 -0.00661 -0.00738 1.92311 A9 1.93475 0.00163 0.00069 0.00511 0.00579 1.94054 A10 1.87592 0.00040 0.00035 0.00096 0.00132 1.87724 A11 1.89076 -0.00086 -0.00023 -0.00250 -0.00274 1.88802 A12 1.90994 -0.00014 -0.00002 -0.00130 -0.00131 1.90863 A13 1.91303 -0.00079 -0.00010 -0.00287 -0.00297 1.91006 A14 1.89284 -0.00056 -0.00062 -0.00263 -0.00328 1.88956 A15 1.93419 0.00204 0.00334 0.00130 0.00464 1.93883 A16 1.87481 0.00064 0.00022 0.00359 0.00383 1.87864 A17 1.92080 -0.00040 -0.00117 0.00360 0.00247 1.92327 A18 1.92699 -0.00099 -0.00180 -0.00303 -0.00482 1.92217 A19 2.02056 -0.00043 -0.00286 0.00290 0.00033 2.02089 A20 2.16886 0.00043 -0.00367 0.00828 0.00491 2.17377 A21 2.09376 0.00000 0.00516 -0.01116 -0.00568 2.08808 A22 2.11430 0.00210 0.00101 0.00955 0.01051 2.12480 A23 2.14238 -0.00192 -0.00018 -0.01057 -0.01080 2.13159 A24 2.02645 -0.00017 -0.00088 0.00124 0.00031 2.02676 D1 -3.13351 0.00006 0.00012 0.00284 0.00297 -3.13054 D2 0.04402 0.00003 -0.00058 -0.00035 -0.00094 0.04308 D3 0.00348 -0.00004 0.00012 -0.00089 -0.00077 0.00271 D4 -3.10218 -0.00008 -0.00058 -0.00408 -0.00467 -3.10686 D5 -2.59247 0.00079 -0.00388 0.17098 0.16711 -2.42536 D6 -0.52235 0.00062 -0.00393 0.17074 0.16681 -0.35555 D7 1.59950 0.00078 -0.00403 0.16807 0.16403 1.76353 D8 0.58404 0.00072 -0.00457 0.16769 0.16313 0.74717 D9 2.65416 0.00055 -0.00463 0.16745 0.16282 2.81699 D10 -1.50717 0.00071 -0.00473 0.16478 0.16004 -1.34713 D11 1.00649 0.00024 0.00004 0.00876 0.00881 1.01530 D12 -1.03541 0.00023 0.00018 0.00756 0.00774 -1.02768 D13 3.12991 0.00055 0.00075 0.01221 0.01295 -3.14032 D14 -1.10248 -0.00027 -0.00023 0.00198 0.00176 -1.10071 D15 3.13881 -0.00028 -0.00008 0.00077 0.00069 3.13949 D16 1.02095 0.00003 0.00049 0.00542 0.00590 1.02685 D17 3.14037 -0.00019 -0.00051 0.00295 0.00245 -3.14036 D18 1.09847 -0.00020 -0.00036 0.00174 0.00137 1.09984 D19 -1.01939 0.00012 0.00021 0.00639 0.00659 -1.01280 D20 1.42476 -0.00105 -0.00271 -0.15036 -0.15334 1.27142 D21 -1.71807 -0.00015 0.00915 -0.12931 -0.11988 -1.83795 D22 -2.73957 -0.00097 -0.00140 -0.15070 -0.15235 -2.89192 D23 0.40078 -0.00006 0.01047 -0.12965 -0.11889 0.28189 D24 -0.67286 -0.00104 -0.00286 -0.14592 -0.14908 -0.82194 D25 2.46749 -0.00013 0.00900 -0.12487 -0.11562 2.35187 D26 -0.01871 -0.00051 0.00249 -0.02683 -0.02395 -0.04266 D27 3.13451 -0.00103 0.00475 -0.05017 -0.04503 3.08948 D28 3.12159 0.00044 0.01604 -0.00493 0.01072 3.13231 D29 -0.00837 -0.00008 0.01830 -0.02828 -0.01036 -0.01874 Item Value Threshold Converged? Maximum Force 0.015396 0.000450 NO RMS Force 0.002404 0.000300 NO Maximum Displacement 0.279974 0.001800 NO RMS Displacement 0.087168 0.001200 NO Predicted change in Energy=-1.256603D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.005430 -1.498985 -1.672556 2 1 0 -3.541513 -1.558949 -2.640672 3 1 0 -5.067602 -1.343908 -1.665532 4 6 0 -3.309799 -1.618473 -0.558619 5 1 0 -3.812439 -1.562826 0.391520 6 6 0 -1.808462 -1.794930 -0.502451 7 1 0 -1.543891 -2.524231 0.254306 8 1 0 -1.438960 -2.161783 -1.453659 9 6 0 -1.098506 -0.457219 -0.155532 10 1 0 -1.466200 -0.089737 0.796253 11 1 0 -1.360455 0.272713 -0.912775 12 6 0 0.401947 -0.635700 -0.101721 13 1 0 0.892564 -0.763949 -1.051035 14 6 0 1.110544 -0.676856 1.009140 15 1 0 0.656614 -0.544523 1.974964 16 1 0 2.169093 -0.852169 1.004633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075203 0.000000 3 H 1.073456 1.823757 0.000000 4 C 1.318725 2.095753 2.095355 0.000000 5 H 2.074062 3.044274 2.419674 1.076340 0.000000 6 C 2.506671 2.762452 3.489724 1.512714 2.206577 7 H 3.289849 3.647350 4.182760 2.144686 2.467679 8 H 2.659696 2.488601 3.725701 2.143903 3.065427 9 C 3.440472 3.654862 4.338207 2.529981 2.981118 10 H 3.811651 4.275273 4.539100 2.751648 2.799757 11 H 3.272930 3.331310 4.113763 2.738969 3.329056 12 C 4.757915 4.780120 5.732629 3.866737 4.343259 13 H 4.991684 4.777030 6.019762 4.316542 4.985602 14 C 5.834431 5.978365 6.765228 4.783716 5.040055 15 H 5.995836 6.321189 6.830730 4.827509 4.849399 16 H 6.760951 6.811668 7.729253 5.748847 6.054723 6 7 8 9 10 6 C 0.000000 7 H 1.083771 0.000000 8 H 1.084394 1.749150 0.000000 9 C 1.553661 2.153804 2.169466 0.000000 10 H 2.170589 2.495296 3.058794 1.084498 0.000000 11 H 2.155046 3.036218 2.495093 1.083898 1.750236 12 C 2.527906 2.734884 2.746927 1.511989 2.143456 13 H 2.942687 3.277014 2.748100 2.204624 3.070961 14 C 3.472117 3.320932 3.843223 2.506911 2.651346 15 H 3.711833 3.423759 4.331561 2.761717 2.470330 16 H 4.356725 4.140656 4.558108 3.489867 3.720226 11 12 13 14 15 11 H 0.000000 12 C 2.142215 0.000000 13 H 2.483924 1.076267 0.000000 14 C 3.271280 1.318262 2.073505 0.000000 15 H 3.616003 2.094227 3.043105 1.075350 0.000000 16 H 4.171274 2.096111 2.421380 1.072978 1.823124 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 -2.893929 -0.293500 -0.108039 2 1 0 -2.845449 -1.336114 0.150163 3 1 0 -3.827337 0.051465 -0.510602 4 6 0 -1.867968 0.515935 0.068756 5 1 0 -1.959156 1.556027 -0.192781 6 6 0 -0.515947 0.081935 0.590279 7 1 0 -0.129052 0.815675 1.287772 8 1 0 -0.604274 -0.859426 1.121266 9 6 0 0.508689 -0.073893 -0.567175 10 1 0 0.598991 0.867269 -1.098395 11 1 0 0.124112 -0.809092 -1.264611 12 6 0 1.858649 -0.509413 -0.043685 13 1 0 1.925653 -1.532029 0.285129 14 6 0 2.909877 0.279150 0.060725 15 1 0 2.883137 1.303674 -0.264872 16 1 0 3.837153 -0.058739 0.481762 --------------------------------------------------------------------- Rotational constants (GHZ): 14.7176372 1.4008469 1.3804567 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 213.5358397853 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) = -231.691987945 A.U. after 13 cycles Convg = 0.2833D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001473644 -0.001161977 0.002244231 2 1 0.000204553 0.000236889 0.000369974 3 1 0.000042146 -0.000132479 0.000297596 4 6 -0.000316031 0.000248078 -0.003138002 5 1 0.000266340 0.000887244 0.000154557 6 6 -0.001118040 -0.000251710 -0.000262173 7 1 -0.000235674 -0.000671144 0.000249615 8 1 -0.000199172 0.000550926 -0.000490991 9 6 0.001510042 0.000809863 0.000241952 10 1 0.000168969 -0.000447471 0.000283536 11 1 -0.000219876 0.000544469 -0.000311620 12 6 0.000426236 -0.000102255 0.002905099 13 1 -0.000230928 -0.000939751 -0.000298579 14 6 -0.002167169 -0.000381680 -0.001256430 15 1 -0.000045908 -0.000222426 -0.000379365 16 1 0.000440867 0.001033424 -0.000609401 ------------------------------------------------------------------- Cartesian Forces: Max 0.003138002 RMS 0.000957204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003462931 RMS 0.000684110 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 1.00D+00 RLast= 5.26D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00179 0.00237 0.00238 0.01258 0.01576 Eigenvalues --- 0.02680 0.02682 0.02769 0.03667 0.04102 Eigenvalues --- 0.04159 0.05377 0.05385 0.08926 0.09018 Eigenvalues --- 0.12612 0.12635 0.15613 0.15927 0.15977 Eigenvalues --- 0.16001 0.16008 0.16336 0.21456 0.21626 Eigenvalues --- 0.21960 0.22465 0.27917 0.28309 0.28916 Eigenvalues --- 0.36728 0.37187 0.37208 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37252 0.37473 Eigenvalues --- 0.65485 0.703781000.000001000.000001000.00000 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=-7.41315110D-04. Quartic linear search produced a step of 0.32400. Iteration 1 RMS(Cart)= 0.09076857 RMS(Int)= 0.00317504 Iteration 2 RMS(Cart)= 0.00432383 RMS(Int)= 0.00003891 Iteration 3 RMS(Cart)= 0.00000741 RMS(Int)= 0.00003851 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03184 -0.00026 0.00003 -0.00080 -0.00077 2.03107 R2 2.02854 -0.00006 0.00021 -0.00022 -0.00001 2.02853 R3 2.49203 -0.00346 0.00565 -0.00906 -0.00341 2.48862 R4 2.03399 0.00006 0.00010 0.00021 0.00031 2.03430 R5 2.85861 -0.00165 0.00100 -0.00736 -0.00635 2.85226 R6 2.04803 0.00057 0.00022 0.00192 0.00214 2.05017 R7 2.04921 0.00018 -0.00023 0.00074 0.00051 2.04972 R8 2.93599 0.00033 0.00233 0.00101 0.00333 2.93933 R9 2.04940 0.00004 0.00004 0.00007 0.00011 2.04951 R10 2.04827 0.00064 -0.00045 0.00233 0.00188 2.05015 R11 2.85725 -0.00148 -0.00347 -0.00469 -0.00816 2.84908 R12 2.03385 0.00027 0.00176 0.00046 0.00223 2.03607 R13 2.49115 -0.00286 0.00792 -0.00832 -0.00040 2.49075 R14 2.03212 -0.00035 0.00100 -0.00137 -0.00037 2.03175 R15 2.02763 0.00027 -0.00003 0.00106 0.00104 2.02867 A1 2.02738 0.00041 -0.00066 0.00302 0.00235 2.02973 A2 2.12695 -0.00022 0.00008 -0.00152 -0.00144 2.12551 A3 2.12883 -0.00020 0.00058 -0.00146 -0.00089 2.12794 A4 2.08822 0.00013 0.00164 0.00083 0.00246 2.09068 A5 2.17180 0.00017 0.00046 0.00108 0.00153 2.17333 A6 2.02276 -0.00029 -0.00206 -0.00189 -0.00395 2.01881 A7 1.92486 -0.00014 0.00138 -0.00283 -0.00145 1.92341 A8 1.92311 -0.00012 -0.00239 -0.00197 -0.00436 1.91875 A9 1.94054 -0.00018 0.00188 -0.00237 -0.00049 1.94005 A10 1.87724 0.00015 0.00043 0.00406 0.00448 1.88171 A11 1.88802 0.00017 -0.00089 0.00202 0.00113 1.88914 A12 1.90863 0.00013 -0.00043 0.00140 0.00097 1.90960 A13 1.91006 0.00006 -0.00096 -0.00029 -0.00125 1.90880 A14 1.88956 -0.00010 -0.00106 -0.00012 -0.00119 1.88838 A15 1.93883 -0.00006 0.00150 -0.00011 0.00139 1.94022 A16 1.87864 0.00010 0.00124 0.00190 0.00314 1.88178 A17 1.92327 -0.00017 0.00080 -0.00350 -0.00270 1.92058 A18 1.92217 0.00017 -0.00156 0.00224 0.00068 1.92285 A19 2.02089 -0.00034 0.00011 -0.00321 -0.00316 2.01773 A20 2.17377 0.00016 0.00159 -0.00064 0.00089 2.17467 A21 2.08808 0.00018 -0.00184 0.00435 0.00245 2.09053 A22 2.12480 0.00012 0.00340 0.00010 0.00333 2.12813 A23 2.13159 -0.00060 -0.00350 -0.00332 -0.00699 2.12460 A24 2.02676 0.00049 0.00010 0.00353 0.00346 2.03022 D1 -3.13054 -0.00023 0.00096 -0.01003 -0.00906 -3.13960 D2 0.04308 -0.00023 -0.00030 -0.01057 -0.01088 0.03220 D3 0.00271 -0.00010 -0.00025 -0.00414 -0.00438 -0.00167 D4 -3.10686 -0.00011 -0.00151 -0.00468 -0.00620 -3.11306 D5 -2.42536 0.00045 0.05414 0.13589 0.19004 -2.23532 D6 -0.35555 0.00048 0.05405 0.13791 0.19195 -0.16359 D7 1.76353 0.00044 0.05314 0.13676 0.18990 1.95343 D8 0.74717 0.00044 0.05285 0.13532 0.18818 0.93535 D9 2.81699 0.00047 0.05276 0.13734 0.19010 3.00708 D10 -1.34713 0.00043 0.05185 0.13619 0.18805 -1.15908 D11 1.01530 0.00010 0.00286 -0.00122 0.00164 1.01694 D12 -1.02768 0.00000 0.00251 -0.00325 -0.00075 -1.02843 D13 -3.14032 -0.00011 0.00420 -0.00588 -0.00168 3.14118 D14 -1.10071 0.00027 0.00057 0.00243 0.00300 -1.09771 D15 3.13949 0.00017 0.00022 0.00039 0.00062 3.14011 D16 1.02685 0.00006 0.00191 -0.00223 -0.00032 1.02653 D17 -3.14036 -0.00007 0.00079 -0.00430 -0.00351 3.13931 D18 1.09984 -0.00018 0.00045 -0.00634 -0.00590 1.09394 D19 -1.01280 -0.00029 0.00214 -0.00896 -0.00683 -1.01963 D20 1.27142 -0.00022 -0.04968 -0.07641 -0.12611 1.14531 D21 -1.83795 -0.00037 -0.03884 -0.09460 -0.13343 -1.97139 D22 -2.89192 -0.00030 -0.04936 -0.07922 -0.12859 -3.02050 D23 0.28189 -0.00045 -0.03852 -0.09741 -0.13591 0.14598 D24 -0.82194 -0.00017 -0.04830 -0.07766 -0.12597 -0.94791 D25 2.35187 -0.00032 -0.03746 -0.09585 -0.13330 2.21858 D26 -0.04266 0.00025 -0.00776 0.00993 0.00219 -0.04047 D27 3.08948 0.00104 -0.01459 0.05045 0.03587 3.12535 D28 3.13231 0.00010 0.00347 -0.00878 -0.00532 3.12699 D29 -0.01874 0.00089 -0.00336 0.03174 0.02836 0.00962 Item Value Threshold Converged? Maximum Force 0.003463 0.000450 NO RMS Force 0.000684 0.000300 NO Maximum Displacement 0.307566 0.001800 NO RMS Displacement 0.090512 0.001200 NO Predicted change in Energy=-5.416665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.037728 -1.555616 -1.688607 2 1 0 -3.601219 -1.720744 -2.656793 3 1 0 -5.097167 -1.384017 -1.667630 4 6 0 -3.312334 -1.567492 -0.589540 5 1 0 -3.783286 -1.400069 0.363895 6 6 0 -1.816714 -1.767459 -0.553873 7 1 0 -1.560999 -2.558581 0.143087 8 1 0 -1.459352 -2.061192 -1.534947 9 6 0 -1.087266 -0.468951 -0.105397 10 1 0 -1.446794 -0.174644 0.874593 11 1 0 -1.342249 0.321256 -0.803644 12 6 0 0.406684 -0.668615 -0.069144 13 1 0 0.875591 -0.849437 -1.022200 14 6 0 1.136330 -0.661283 1.028498 15 1 0 0.706747 -0.471531 1.995664 16 1 0 2.197260 -0.823151 1.002303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074798 0.000000 3 H 1.073451 1.824744 0.000000 4 C 1.316923 2.092959 2.093219 0.000000 5 H 2.074054 3.043113 2.419428 1.076505 0.000000 6 C 2.503079 2.758427 3.485521 1.509351 2.201063 7 H 3.239635 3.564239 4.142799 2.141536 2.515843 8 H 2.631965 2.441728 3.702684 2.138008 3.073004 9 C 3.520316 3.794281 4.399684 2.528264 2.890630 10 H 3.897437 4.416181 4.609848 2.750264 2.687317 11 H 3.401679 3.564670 4.213530 2.737599 3.206987 12 C 4.812716 4.885304 5.775754 3.861333 4.275324 13 H 5.008343 4.844884 6.031268 4.271009 4.891788 14 C 5.912138 6.094932 6.829929 4.819738 5.018976 15 H 6.104027 6.462543 6.923711 4.902798 4.866750 16 H 6.830270 6.914985 7.787925 5.783048 6.042130 6 7 8 9 10 6 C 0.000000 7 H 1.084904 0.000000 8 H 1.084663 1.753148 0.000000 9 C 1.555425 2.157017 2.171933 0.000000 10 H 2.171270 2.496257 3.060246 1.084554 0.000000 11 H 2.156439 3.039344 2.494910 1.084892 1.753090 12 C 2.527037 2.736565 2.751353 1.507669 2.137762 13 H 2.882811 3.196253 2.680153 2.199569 3.073539 14 C 3.528171 3.414568 3.907501 2.503416 2.633065 15 H 3.814108 3.595899 4.436691 2.762779 2.445952 16 H 4.407424 4.227822 4.619654 3.484332 3.703512 11 12 13 14 15 11 H 0.000000 12 C 2.139650 0.000000 13 H 2.517361 1.077444 0.000000 14 C 3.235040 1.318050 2.075752 0.000000 15 H 3.558514 2.095784 3.046116 1.075154 0.000000 16 H 4.135122 2.092378 2.417873 1.073527 1.825385 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 -2.941685 -0.230459 -0.147969 2 1 0 -2.947286 -1.304808 -0.117412 3 1 0 -3.859811 0.241698 -0.441923 4 6 0 -1.868341 0.466676 0.162228 5 1 0 -1.899096 1.542003 0.122376 6 6 0 -0.539310 -0.135533 0.548443 7 1 0 -0.191767 0.291835 1.483102 8 1 0 -0.645776 -1.205366 0.692031 9 6 0 0.537472 0.135234 -0.540856 10 1 0 0.641672 1.205040 -0.685476 11 1 0 0.189928 -0.293711 -1.474778 12 6 0 1.865272 -0.465726 -0.155031 13 1 0 1.891787 -1.541553 -0.102309 14 6 0 2.945554 0.230787 0.136714 15 1 0 2.961693 1.304470 0.082834 16 1 0 3.864881 -0.245480 0.420381 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6201487 1.3720547 1.3556736 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 213.2075418287 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) = -231.692486054 A.U. after 13 cycles Convg = 0.3565D-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 0.000120521 -0.000212085 0.000869433 2 1 -0.000011818 0.000180404 0.000080707 3 1 0.000014550 -0.000230899 0.000082082 4 6 0.000103527 0.000314393 -0.001525350 5 1 -0.000071725 0.000081501 0.000148831 6 6 -0.000142791 0.000836105 0.000553520 7 1 -0.000081479 -0.000346216 0.000050224 8 1 0.000160720 0.000072260 0.000067258 9 6 -0.000794549 -0.001049804 -0.000677196 10 1 -0.000040285 0.000023403 0.000025205 11 1 0.000030012 0.000405829 -0.000067811 12 6 0.001409237 -0.000405965 0.002432864 13 1 -0.000109200 -0.000155636 0.000543308 14 6 -0.000320323 0.001701566 -0.002395693 15 1 -0.000155823 -0.000886265 -0.000412548 16 1 -0.000110574 -0.000328590 0.000225166 ------------------------------------------------------------------- Cartesian Forces: Max 0.002432864 RMS 0.000724994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002473215 RMS 0.000434086 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Trust test= 9.20D-01 RLast= 5.67D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00191 0.00237 0.00239 0.01268 0.01575 Eigenvalues --- 0.02671 0.02682 0.03097 0.03594 0.04116 Eigenvalues --- 0.04153 0.05386 0.05408 0.08926 0.09026 Eigenvalues --- 0.12623 0.12643 0.15628 0.15934 0.15993 Eigenvalues --- 0.16002 0.16029 0.16393 0.21490 0.21636 Eigenvalues --- 0.21969 0.22492 0.28145 0.28568 0.28889 Eigenvalues --- 0.36707 0.37171 0.37210 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37238 0.37251 0.37500 Eigenvalues --- 0.65435 0.681891000.000001000.000001000.00000 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=-1.06330571D-04. Quartic linear search produced a step of 0.10336. Iteration 1 RMS(Cart)= 0.02354572 RMS(Int)= 0.00023029 Iteration 2 RMS(Cart)= 0.00037709 RMS(Int)= 0.00004414 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00004414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03107 -0.00011 -0.00008 -0.00030 -0.00038 2.03070 R2 2.02853 -0.00005 0.00000 -0.00011 -0.00011 2.02842 R3 2.48862 -0.00093 -0.00035 -0.00196 -0.00232 2.48631 R4 2.03430 0.00018 0.00003 0.00054 0.00057 2.03487 R5 2.85226 -0.00013 -0.00066 -0.00051 -0.00116 2.85110 R6 2.05017 0.00027 0.00022 0.00091 0.00113 2.05131 R7 2.04972 -0.00003 0.00005 -0.00001 0.00004 2.04976 R8 2.93933 -0.00072 0.00034 -0.00227 -0.00193 2.93740 R9 2.04951 0.00004 0.00001 0.00015 0.00016 2.04967 R10 2.05015 0.00033 0.00019 0.00104 0.00123 2.05138 R11 2.84908 0.00073 -0.00084 0.00262 0.00178 2.85086 R12 2.03607 -0.00050 0.00023 -0.00120 -0.00097 2.03510 R13 2.49075 -0.00247 -0.00004 -0.00401 -0.00405 2.48670 R14 2.03175 -0.00047 -0.00004 -0.00117 -0.00121 2.03053 R15 2.02867 -0.00007 0.00011 -0.00007 0.00003 2.02871 A1 2.02973 0.00004 0.00024 0.00020 0.00044 2.03017 A2 2.12551 0.00004 -0.00015 0.00023 0.00008 2.12559 A3 2.12794 -0.00008 -0.00009 -0.00044 -0.00053 2.12741 A4 2.09068 -0.00039 0.00025 -0.00171 -0.00149 2.08919 A5 2.17333 0.00078 0.00016 0.00418 0.00430 2.17763 A6 2.01881 -0.00038 -0.00041 -0.00208 -0.00252 2.01629 A7 1.92341 -0.00022 -0.00015 -0.00176 -0.00191 1.92149 A8 1.91875 0.00007 -0.00045 0.00079 0.00034 1.91909 A9 1.94005 0.00025 -0.00005 0.00199 0.00194 1.94199 A10 1.88171 -0.00001 0.00046 -0.00098 -0.00052 1.88120 A11 1.88914 0.00010 0.00012 0.00096 0.00107 1.89022 A12 1.90960 -0.00020 0.00010 -0.00109 -0.00099 1.90860 A13 1.90880 -0.00013 -0.00013 -0.00045 -0.00058 1.90822 A14 1.88838 0.00007 -0.00012 0.00134 0.00121 1.88959 A15 1.94022 0.00037 0.00014 0.00313 0.00327 1.94350 A16 1.88178 -0.00001 0.00032 -0.00127 -0.00095 1.88082 A17 1.92058 -0.00009 -0.00028 -0.00092 -0.00120 1.91938 A18 1.92285 -0.00022 0.00007 -0.00191 -0.00185 1.92100 A19 2.01773 -0.00019 -0.00033 -0.00125 -0.00158 2.01615 A20 2.17467 0.00072 0.00009 0.00321 0.00330 2.17797 A21 2.09053 -0.00052 0.00025 -0.00192 -0.00167 2.08886 A22 2.12813 -0.00042 0.00034 -0.00203 -0.00190 2.12624 A23 2.12460 0.00041 -0.00072 0.00272 0.00179 2.12639 A24 2.03022 0.00003 0.00036 0.00012 0.00027 2.03048 D1 -3.13960 -0.00005 -0.00094 0.00251 0.00158 -3.13802 D2 0.03220 -0.00024 -0.00112 -0.01385 -0.01498 0.01722 D3 -0.00167 -0.00010 -0.00045 0.00023 -0.00022 -0.00189 D4 -3.11306 -0.00030 -0.00064 -0.01614 -0.01678 -3.12984 D5 -2.23532 0.00024 0.01964 0.03741 0.05706 -2.17827 D6 -0.16359 0.00014 0.01984 0.03561 0.05545 -0.10814 D7 1.95343 0.00011 0.01963 0.03608 0.05571 2.00914 D8 0.93535 0.00006 0.01945 0.02165 0.04111 0.97646 D9 3.00708 -0.00004 0.01965 0.01985 0.03950 3.04659 D10 -1.15908 -0.00008 0.01944 0.02032 0.03976 -1.11932 D11 1.01694 -0.00009 0.00017 -0.00004 0.00013 1.01707 D12 -1.02843 -0.00004 -0.00008 0.00098 0.00090 -1.02753 D13 3.14118 -0.00005 -0.00017 0.00054 0.00037 3.14155 D14 -1.09771 -0.00003 0.00031 0.00028 0.00059 -1.09712 D15 3.14011 0.00002 0.00006 0.00130 0.00136 3.14147 D16 1.02653 0.00001 -0.00003 0.00087 0.00083 1.02737 D17 3.13931 0.00003 -0.00036 0.00152 0.00115 3.14046 D18 1.09394 0.00008 -0.00061 0.00253 0.00192 1.09587 D19 -1.01963 0.00008 -0.00071 0.00210 0.00139 -1.01824 D20 1.14531 0.00004 -0.01304 -0.01458 -0.02761 1.11770 D21 -1.97139 -0.00001 -0.01379 -0.01646 -0.03025 -2.00164 D22 -3.02050 0.00006 -0.01329 -0.01369 -0.02698 -3.04749 D23 0.14598 0.00001 -0.01405 -0.01558 -0.02963 0.11636 D24 -0.94791 -0.00014 -0.01302 -0.01701 -0.03003 -0.97794 D25 2.21858 -0.00019 -0.01378 -0.01890 -0.03267 2.18590 D26 -0.04047 0.00076 0.00023 0.02577 0.02600 -0.01447 D27 3.12535 -0.00028 0.00371 -0.01544 -0.01173 3.11362 D28 3.12699 0.00070 -0.00055 0.02380 0.02325 -3.13295 D29 0.00962 -0.00034 0.00293 -0.01741 -0.01448 -0.00486 Item Value Threshold Converged? Maximum Force 0.002473 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.082922 0.001800 NO RMS Displacement 0.023514 0.001200 NO Predicted change in Energy=-5.995526D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.048702 -1.574173 -1.691292 2 1 0 -3.620903 -1.764624 -2.658494 3 1 0 -5.109285 -1.411160 -1.663713 4 6 0 -3.312898 -1.548455 -0.600883 5 1 0 -3.777241 -1.357616 0.351733 6 6 0 -1.818642 -1.754079 -0.566205 7 1 0 -1.568774 -2.559300 0.117538 8 1 0 -1.460351 -2.032784 -1.551340 9 6 0 -1.083315 -0.468084 -0.095371 10 1 0 -1.442671 -0.189068 0.889237 11 1 0 -1.333486 0.336711 -0.779567 12 6 0 0.411087 -0.671569 -0.059926 13 1 0 0.875876 -0.863415 -1.012262 14 6 0 1.145681 -0.652738 1.031690 15 1 0 0.716737 -0.472619 2.000267 16 1 0 2.204392 -0.828553 1.004854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074600 0.000000 3 H 1.073392 1.824776 0.000000 4 C 1.315697 2.091736 2.091761 0.000000 5 H 2.072327 3.041638 2.416450 1.076805 0.000000 6 C 2.504267 2.761508 3.485749 1.508736 2.199068 7 H 3.223722 3.542471 4.126294 2.140072 2.525118 8 H 2.632389 2.442475 3.703210 2.137726 3.073356 9 C 3.544561 3.832750 4.422389 2.528594 2.872003 10 H 3.920337 4.451232 4.631968 2.750662 2.665451 11 H 3.443126 3.630186 4.253637 2.739316 3.181591 12 C 4.833815 4.919783 5.796002 3.863888 4.264061 13 H 5.021726 4.872708 6.045376 4.264311 4.874035 14 C 5.936774 6.129769 6.853102 4.831825 5.019397 15 H 6.127841 6.495264 6.946088 4.915421 4.867928 16 H 6.850280 6.944811 7.807084 5.791126 6.040397 6 7 8 9 10 6 C 0.000000 7 H 1.085504 0.000000 8 H 1.084684 1.753319 0.000000 9 C 1.554405 2.157356 2.170320 0.000000 10 H 2.170006 2.495881 3.058760 1.084637 0.000000 11 H 2.156920 3.040894 2.495242 1.085544 1.753075 12 C 2.529791 2.741326 2.753089 1.508609 2.137788 13 H 2.872748 3.182576 2.667581 2.198956 3.073451 14 C 3.543082 3.440772 3.920200 2.504553 2.633410 15 H 3.828455 3.622494 4.448341 2.762590 2.444960 16 H 4.416971 4.244949 4.627595 3.485606 3.704507 11 12 13 14 15 11 H 0.000000 12 C 2.139638 0.000000 13 H 2.525021 1.076930 0.000000 14 C 3.225823 1.315906 2.072419 0.000000 15 H 3.547662 2.092223 3.041936 1.074512 0.000000 16 H 4.130203 2.091493 2.415559 1.073545 1.825007 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 2.957084 -0.217445 0.145104 2 1 0 2.976798 -1.291829 0.153687 3 1 0 3.874320 0.277464 0.401841 4 6 0 1.869611 0.453297 -0.168850 5 1 0 1.888443 1.529938 -0.169854 6 6 0 0.544596 -0.174078 -0.525247 7 1 0 0.210179 0.185352 -1.493387 8 1 0 0.650802 -1.251576 -0.590494 9 6 0 -0.545060 0.173370 0.527419 10 1 0 -0.650161 1.250897 0.593201 11 1 0 -0.210116 -0.186416 1.495288 12 6 0 -1.870908 -0.452995 0.172884 13 1 0 -1.890060 -1.529754 0.172805 14 6 0 -2.956439 0.218076 -0.147886 15 1 0 -2.973679 1.292286 -0.166657 16 1 0 -3.869831 -0.277716 -0.416969 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9139869 1.3636492 1.3463632 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 213.0946751463 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) = -231.692522707 A.U. after 12 cycles Convg = 0.4240D-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 -0.000360480 -0.000060445 -0.000450027 2 1 -0.000039803 0.000068382 -0.000084520 3 1 0.000032505 0.000095600 -0.000011207 4 6 0.000268182 -0.000622790 0.000502976 5 1 -0.000009746 0.000164988 0.000061930 6 6 0.000525176 0.000986458 0.000170230 7 1 -0.000169176 -0.000065198 -0.000035375 8 1 0.000040736 -0.000134511 0.000016658 9 6 -0.000419033 -0.000394217 -0.000284135 10 1 -0.000009344 0.000132886 0.000041692 11 1 0.000087274 0.000064539 0.000064968 12 6 -0.000209928 -0.000103066 -0.000282430 13 1 0.000023121 0.000150278 -0.000023937 14 6 0.000191188 -0.001354534 0.000248473 15 1 0.000068114 0.000454910 0.000049822 16 1 -0.000018786 0.000616720 0.000014881 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354534 RMS 0.000340625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000655960 RMS 0.000180534 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 6.11D-01 RLast= 1.47D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00200 0.00237 0.00239 0.01291 0.01556 Eigenvalues --- 0.02634 0.02682 0.03488 0.04061 0.04129 Eigenvalues --- 0.04697 0.05381 0.05384 0.08971 0.09005 Eigenvalues --- 0.12544 0.12660 0.15611 0.15937 0.15965 Eigenvalues --- 0.15996 0.16013 0.16334 0.20694 0.21655 Eigenvalues --- 0.22083 0.22477 0.27921 0.28298 0.28803 Eigenvalues --- 0.36699 0.37162 0.37195 0.37222 0.37230 Eigenvalues --- 0.37230 0.37231 0.37240 0.37253 0.37444 Eigenvalues --- 0.64665 0.693951000.000001000.000001000.00000 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=-1.47144926D-05. Quartic linear search produced a step of -0.27014. Iteration 1 RMS(Cart)= 0.00379376 RMS(Int)= 0.00002067 Iteration 2 RMS(Cart)= 0.00002307 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03070 0.00005 0.00010 -0.00002 0.00008 2.03078 R2 2.02842 -0.00002 0.00003 -0.00007 -0.00004 2.02838 R3 2.48631 0.00066 0.00063 0.00038 0.00101 2.48732 R4 2.03487 0.00009 -0.00015 0.00039 0.00024 2.03510 R5 2.85110 0.00006 0.00031 0.00008 0.00039 2.85149 R6 2.05131 -0.00001 -0.00031 0.00035 0.00004 2.05135 R7 2.04976 0.00003 -0.00001 0.00005 0.00004 2.04980 R8 2.93740 -0.00055 0.00052 -0.00215 -0.00163 2.93577 R9 2.04967 0.00008 -0.00004 0.00019 0.00015 2.04982 R10 2.05138 -0.00001 -0.00033 0.00036 0.00003 2.05141 R11 2.85086 0.00009 -0.00048 0.00128 0.00080 2.85166 R12 2.03510 0.00000 0.00026 -0.00038 -0.00011 2.03499 R13 2.48670 0.00039 0.00109 -0.00049 0.00061 2.48731 R14 2.03053 0.00009 0.00033 -0.00021 0.00012 2.03065 R15 2.02871 -0.00012 -0.00001 -0.00024 -0.00025 2.02846 A1 2.03017 -0.00005 -0.00012 -0.00017 -0.00029 2.02988 A2 2.12559 0.00011 -0.00002 0.00057 0.00055 2.12614 A3 2.12741 -0.00005 0.00014 -0.00039 -0.00025 2.12716 A4 2.08919 -0.00007 0.00040 -0.00091 -0.00050 2.08869 A5 2.17763 0.00014 -0.00116 0.00212 0.00096 2.17859 A6 2.01629 -0.00008 0.00068 -0.00122 -0.00053 2.01576 A7 1.92149 -0.00023 0.00052 -0.00232 -0.00180 1.91969 A8 1.91909 -0.00002 -0.00009 0.00056 0.00047 1.91956 A9 1.94199 0.00024 -0.00052 0.00193 0.00140 1.94339 A10 1.88120 -0.00002 0.00014 -0.00103 -0.00089 1.88030 A11 1.89022 0.00006 -0.00029 0.00071 0.00042 1.89063 A12 1.90860 -0.00004 0.00027 0.00006 0.00033 1.90894 A13 1.90822 0.00010 0.00016 0.00048 0.00063 1.90885 A14 1.88959 0.00014 -0.00033 0.00122 0.00089 1.89048 A15 1.94350 -0.00017 -0.00088 0.00102 0.00013 1.94363 A16 1.88082 -0.00008 0.00026 -0.00090 -0.00064 1.88018 A17 1.91938 0.00005 0.00032 -0.00029 0.00004 1.91941 A18 1.92100 -0.00004 0.00050 -0.00156 -0.00106 1.91995 A19 2.01615 -0.00004 0.00043 -0.00069 -0.00027 2.01588 A20 2.17797 0.00008 -0.00089 0.00141 0.00051 2.17848 A21 2.08886 -0.00004 0.00045 -0.00058 -0.00013 2.08873 A22 2.12624 0.00000 0.00051 -0.00068 -0.00016 2.12608 A23 2.12639 0.00009 -0.00048 0.00127 0.00080 2.12719 A24 2.03048 -0.00008 -0.00007 -0.00051 -0.00057 2.02991 D1 -3.13802 -0.00013 -0.00043 -0.00454 -0.00496 3.14020 D2 0.01722 0.00001 0.00405 -0.00321 0.00083 0.01805 D3 -0.00189 0.00002 0.00006 -0.00151 -0.00145 -0.00334 D4 -3.12984 0.00016 0.00453 -0.00019 0.00434 -3.12549 D5 -2.17827 0.00001 -0.01541 0.01023 -0.00518 -2.18345 D6 -0.10814 -0.00017 -0.01498 0.00789 -0.00709 -0.11523 D7 2.00914 -0.00008 -0.01505 0.00963 -0.00542 2.00372 D8 0.97646 0.00014 -0.01110 0.01151 0.00040 0.97686 D9 3.04659 -0.00004 -0.01067 0.00917 -0.00151 3.04508 D10 -1.11932 0.00006 -0.01074 0.01090 0.00016 -1.11915 D11 1.01707 -0.00005 -0.00004 -0.00055 -0.00059 1.01648 D12 -1.02753 -0.00010 -0.00024 -0.00043 -0.00067 -1.02820 D13 3.14155 -0.00004 -0.00010 0.00008 -0.00002 3.14153 D14 -1.09712 0.00004 -0.00016 0.00066 0.00050 -1.09662 D15 3.14147 0.00000 -0.00037 0.00079 0.00042 -3.14130 D16 1.02737 0.00005 -0.00022 0.00129 0.00106 1.02843 D17 3.14046 0.00005 -0.00031 0.00146 0.00115 -3.14157 D18 1.09587 0.00000 -0.00052 0.00158 0.00106 1.09693 D19 -1.01824 0.00006 -0.00038 0.00209 0.00171 -1.01652 D20 1.11770 0.00009 0.00746 -0.00111 0.00635 1.12405 D21 -2.00164 -0.00006 0.00817 -0.00867 -0.00050 -2.00214 D22 -3.04749 0.00013 0.00729 -0.00002 0.00727 -3.04022 D23 0.11636 -0.00002 0.00800 -0.00759 0.00041 0.11677 D24 -0.97794 0.00004 0.00811 -0.00226 0.00585 -0.97209 D25 2.18590 -0.00011 0.00883 -0.00983 -0.00100 2.18490 D26 -0.01447 -0.00031 -0.00702 0.00446 -0.00256 -0.01703 D27 3.11362 0.00059 0.00317 0.01186 0.01503 3.12865 D28 -3.13295 -0.00047 -0.00628 -0.00340 -0.00968 3.14056 D29 -0.00486 0.00044 0.00391 0.00400 0.00791 0.00306 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.019615 0.001800 NO RMS Displacement 0.003790 0.001200 NO Predicted change in Energy=-1.319165D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.049453 -1.572646 -1.692163 2 1 0 -3.621776 -1.759081 -2.660252 3 1 0 -5.109542 -1.406595 -1.664465 4 6 0 -3.313792 -1.551381 -0.600919 5 1 0 -3.778356 -1.359833 0.351587 6 6 0 -1.819210 -1.755972 -0.565148 7 1 0 -1.571108 -2.560807 0.119728 8 1 0 -1.459885 -2.037022 -1.549263 9 6 0 -1.083542 -0.470769 -0.095535 10 1 0 -1.442911 -0.189797 0.888598 11 1 0 -1.331988 0.334060 -0.780347 12 6 0 0.411165 -0.675062 -0.059567 13 1 0 0.876630 -0.861877 -1.012505 14 6 0 1.146330 -0.655256 1.032035 15 1 0 0.717999 -0.471314 2.000234 16 1 0 2.206946 -0.818173 1.004248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074644 0.000000 3 H 1.073372 1.824632 0.000000 4 C 1.316231 2.092569 2.092083 0.000000 5 H 2.072606 3.042217 2.416341 1.076930 0.000000 6 C 2.505545 2.763823 3.486666 1.508944 2.198995 7 H 3.225152 3.546307 4.127476 2.138976 2.523498 8 H 2.634754 2.446492 3.705497 2.138264 3.073617 9 C 3.544006 3.831469 4.421084 2.529259 2.872695 10 H 3.920033 4.450218 4.630648 2.751866 2.666771 11 H 3.442609 3.627453 4.252229 2.741283 3.183593 12 C 4.834060 4.919682 5.795605 3.864751 4.264979 13 H 5.023288 4.873982 6.046157 4.266668 4.876228 14 C 5.937930 6.130762 6.853579 4.833453 5.021152 15 H 6.129871 6.497085 6.947301 4.918117 4.870801 16 H 6.854370 6.948947 7.810202 5.795921 6.045097 6 7 8 9 10 6 C 0.000000 7 H 1.085526 0.000000 8 H 1.084706 1.752783 0.000000 9 C 1.553541 2.156923 2.169817 0.000000 10 H 2.169765 2.495853 3.058708 1.084716 0.000000 11 H 2.156834 3.040981 2.495921 1.085561 1.752742 12 C 2.529536 2.741821 2.752264 1.509032 2.138247 13 H 2.875255 3.187434 2.669902 2.199107 3.073460 14 C 3.543585 3.442077 3.919787 2.505549 2.634653 15 H 3.830007 3.625230 4.448994 2.763656 2.446327 16 H 4.421810 4.253568 4.631593 3.486764 3.705359 11 12 13 14 15 11 H 0.000000 12 C 2.139260 0.000000 13 H 2.522332 1.076869 0.000000 14 C 3.225761 1.316227 2.072577 0.000000 15 H 3.547210 2.092472 3.042088 1.074575 0.000000 16 H 4.127526 2.092131 2.416391 1.073415 1.824626 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 -2.957451 0.218487 0.146064 2 1 0 -2.976752 1.292930 0.153886 3 1 0 -3.873758 -0.275609 0.407559 4 6 0 -1.870584 -0.453786 -0.168945 5 1 0 -1.889627 -1.530538 -0.164356 6 6 0 -0.544470 0.170823 -0.526991 7 1 0 -0.210828 -0.194824 -1.493093 8 1 0 -0.649669 1.247960 -0.599761 9 6 0 0.544461 -0.170594 0.527121 10 1 0 0.649613 -1.247751 0.599816 11 1 0 0.210532 0.194854 1.493238 12 6 0 1.870821 0.453839 0.169303 13 1 0 1.891412 1.530511 0.169296 14 6 0 2.957099 -0.218702 -0.147150 15 1 0 2.975377 -1.293073 -0.157339 16 1 0 3.874444 0.275137 -0.405651 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9134099 1.3630698 1.3458330 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 213.0634342420 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) = -231.692534433 A.U. after 13 cycles Convg = 0.3821D-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 0.000120540 0.000102063 0.000044729 2 1 -0.000005304 -0.000068297 -0.000000515 3 1 -0.000000599 -0.000020620 0.000028508 4 6 -0.000012810 0.000053008 -0.000048523 5 1 -0.000019042 -0.000062755 0.000014317 6 6 0.000157771 0.000264428 0.000037079 7 1 -0.000018560 -0.000023518 -0.000004432 8 1 -0.000019949 -0.000062292 -0.000026248 9 6 -0.000178585 -0.000375956 -0.000004500 10 1 0.000016855 0.000047095 0.000026725 11 1 0.000083780 0.000012979 0.000020362 12 6 -0.000010375 0.000252239 0.000005328 13 1 0.000013032 -0.000067790 -0.000033159 14 6 -0.000063004 -0.000002152 -0.000099867 15 1 -0.000016730 0.000023519 0.000057840 16 1 -0.000047020 -0.000071951 -0.000017643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375956 RMS 0.000094020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000259831 RMS 0.000055390 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Trust test= 8.89D-01 RLast= 2.64D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00205 0.00237 0.00239 0.01292 0.01739 Eigenvalues --- 0.02655 0.02721 0.03553 0.04048 0.04114 Eigenvalues --- 0.04983 0.05372 0.05380 0.08621 0.08997 Eigenvalues --- 0.12515 0.12696 0.15639 0.15920 0.15937 Eigenvalues --- 0.15998 0.16022 0.16378 0.20842 0.21654 Eigenvalues --- 0.22006 0.22486 0.27009 0.28377 0.28837 Eigenvalues --- 0.36684 0.37123 0.37176 0.37225 0.37230 Eigenvalues --- 0.37230 0.37235 0.37238 0.37250 0.37535 Eigenvalues --- 0.64445 0.699201000.000001000.000001000.00000 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=-1.68351386D-06. Quartic linear search produced a step of -0.09942. Iteration 1 RMS(Cart)= 0.00158222 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03078 0.00001 -0.00001 0.00004 0.00003 2.03081 R2 2.02838 0.00000 0.00000 -0.00002 -0.00001 2.02837 R3 2.48732 -0.00012 -0.00010 -0.00008 -0.00018 2.48714 R4 2.03510 0.00001 -0.00002 0.00005 0.00003 2.03513 R5 2.85149 -0.00008 -0.00004 -0.00020 -0.00024 2.85125 R6 2.05135 0.00001 0.00000 0.00000 0.00000 2.05134 R7 2.04980 0.00003 0.00000 0.00007 0.00007 2.04987 R8 2.93577 -0.00026 0.00016 -0.00115 -0.00099 2.93478 R9 2.04982 0.00003 -0.00001 0.00010 0.00009 2.04990 R10 2.05141 -0.00002 0.00000 -0.00007 -0.00007 2.05134 R11 2.85166 -0.00014 -0.00008 -0.00035 -0.00043 2.85123 R12 2.03499 0.00005 0.00001 0.00005 0.00006 2.03505 R13 2.48731 -0.00012 -0.00006 -0.00028 -0.00034 2.48697 R14 2.03065 0.00006 -0.00001 0.00014 0.00013 2.03079 R15 2.02846 -0.00004 0.00002 -0.00016 -0.00013 2.02833 A1 2.02988 0.00002 0.00003 0.00007 0.00010 2.02998 A2 2.12614 0.00002 -0.00005 0.00018 0.00012 2.12626 A3 2.12716 -0.00003 0.00002 -0.00025 -0.00023 2.12694 A4 2.08869 0.00002 0.00005 -0.00001 0.00004 2.08873 A5 2.17859 -0.00006 -0.00010 -0.00011 -0.00021 2.17838 A6 2.01576 0.00003 0.00005 0.00013 0.00018 2.01594 A7 1.91969 0.00000 0.00018 -0.00054 -0.00036 1.91934 A8 1.91956 -0.00001 -0.00005 0.00004 -0.00001 1.91955 A9 1.94339 -0.00005 -0.00014 0.00001 -0.00013 1.94327 A10 1.88030 -0.00002 0.00009 -0.00034 -0.00025 1.88005 A11 1.89063 0.00003 -0.00004 0.00027 0.00023 1.89087 A12 1.90894 0.00006 -0.00003 0.00055 0.00052 1.90945 A13 1.90885 0.00005 -0.00006 0.00070 0.00063 1.90949 A14 1.89048 0.00006 -0.00009 0.00052 0.00044 1.89092 A15 1.94363 -0.00005 -0.00001 -0.00042 -0.00043 1.94320 A16 1.88018 -0.00002 0.00006 -0.00015 -0.00008 1.88010 A17 1.91941 0.00001 0.00000 0.00011 0.00011 1.91952 A18 1.91995 -0.00005 0.00011 -0.00075 -0.00064 1.91930 A19 2.01588 0.00003 0.00003 0.00018 0.00020 2.01608 A20 2.17848 -0.00006 -0.00005 -0.00004 -0.00009 2.17839 A21 2.08873 0.00003 0.00001 -0.00018 -0.00017 2.08856 A22 2.12608 0.00003 0.00002 0.00004 0.00006 2.12614 A23 2.12719 -0.00004 -0.00008 -0.00006 -0.00014 2.12705 A24 2.02991 0.00001 0.00006 0.00001 0.00007 2.02999 D1 3.14020 0.00007 0.00049 0.00171 0.00221 -3.14077 D2 0.01805 0.00005 -0.00008 0.00136 0.00127 0.01933 D3 -0.00334 -0.00001 0.00014 -0.00010 0.00005 -0.00330 D4 -3.12549 -0.00003 -0.00043 -0.00045 -0.00089 -3.12638 D5 -2.18345 0.00002 0.00051 -0.00289 -0.00237 -2.18582 D6 -0.11523 -0.00002 0.00070 -0.00361 -0.00291 -0.11813 D7 2.00372 0.00001 0.00054 -0.00288 -0.00234 2.00138 D8 0.97686 0.00000 -0.00004 -0.00323 -0.00327 0.97359 D9 3.04508 -0.00004 0.00015 -0.00395 -0.00380 3.04128 D10 -1.11915 -0.00001 -0.00002 -0.00322 -0.00324 -1.12239 D11 1.01648 0.00001 0.00006 -0.00010 -0.00004 1.01644 D12 -1.02820 -0.00004 0.00007 -0.00060 -0.00054 -1.02873 D13 3.14153 0.00002 0.00000 0.00024 0.00024 -3.14141 D14 -1.09662 0.00002 -0.00005 0.00038 0.00033 -1.09629 D15 -3.14130 -0.00002 -0.00004 -0.00012 -0.00017 -3.14146 D16 1.02843 0.00003 -0.00011 0.00072 0.00061 1.02905 D17 -3.14157 0.00000 -0.00011 0.00033 0.00021 -3.14136 D18 1.09693 -0.00004 -0.00011 -0.00018 -0.00028 1.09665 D19 -1.01652 0.00001 -0.00017 0.00067 0.00050 -1.01603 D20 1.12405 -0.00005 -0.00063 -0.00207 -0.00270 1.12135 D21 -2.00214 0.00002 0.00005 0.00083 0.00088 -2.00126 D22 -3.04022 -0.00001 -0.00072 -0.00139 -0.00212 -3.04234 D23 0.11677 0.00006 -0.00004 0.00150 0.00146 0.11823 D24 -0.97209 -0.00006 -0.00058 -0.00196 -0.00255 -0.97463 D25 2.18490 0.00001 0.00010 0.00093 0.00103 2.18594 D26 -0.01703 -0.00005 0.00025 -0.00344 -0.00318 -0.02021 D27 3.12865 -0.00010 -0.00149 -0.00131 -0.00280 3.12585 D28 3.14056 0.00002 0.00096 -0.00043 0.00053 3.14109 D29 0.00306 -0.00003 -0.00079 0.00170 0.00091 0.00397 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.006666 0.001800 NO RMS Displacement 0.001582 0.001200 NO Predicted change in Energy=-9.862644D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.048331 -1.571308 -1.692129 2 1 0 -3.620338 -1.756686 -2.660297 3 1 0 -5.108624 -1.406632 -1.664318 4 6 0 -3.313312 -1.551876 -0.600533 5 1 0 -3.778584 -1.363360 0.352251 6 6 0 -1.818763 -1.755778 -0.564700 7 1 0 -1.570686 -2.560350 0.120491 8 1 0 -1.459381 -2.037490 -1.548645 9 6 0 -1.084090 -0.470467 -0.095561 10 1 0 -1.443284 -0.188853 0.888503 11 1 0 -1.332242 0.334171 -0.780646 12 6 0 0.410448 -0.674383 -0.060000 13 1 0 0.875532 -0.863818 -1.012645 14 6 0 1.145596 -0.655181 1.031406 15 1 0 0.717770 -0.469195 1.999516 16 1 0 2.205796 -0.820319 1.003571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074659 0.000000 3 H 1.073365 1.824694 0.000000 4 C 1.316136 2.092567 2.091860 0.000000 5 H 2.072558 3.042234 2.416077 1.076946 0.000000 6 C 2.505215 2.763549 3.486294 1.508819 2.199019 7 H 3.225294 3.546792 4.127180 2.138607 2.522163 8 H 2.634498 2.446295 3.705178 2.138176 3.073525 9 C 3.542261 3.829463 4.419760 2.528611 2.873689 10 H 3.918816 4.448780 4.629751 2.751739 2.668456 11 H 3.440755 3.624935 4.251157 2.741213 3.185852 12 C 4.832084 4.917333 5.793978 3.863749 4.265282 13 H 5.020625 4.870813 6.043960 4.264935 4.875785 14 C 5.935807 6.128304 6.851779 4.832095 5.020987 15 H 6.128509 6.495435 6.946174 4.917528 4.871367 16 H 6.851635 6.945830 7.807826 5.793866 6.044164 6 7 8 9 10 6 C 0.000000 7 H 1.085525 0.000000 8 H 1.084743 1.752651 0.000000 9 C 1.553017 2.156633 2.169760 0.000000 10 H 2.169801 2.496011 3.058989 1.084762 0.000000 11 H 2.156669 3.040913 2.496150 1.085524 1.752695 12 C 2.528541 2.741229 2.751433 1.508805 2.138159 13 H 2.873234 3.185310 2.667699 2.199065 3.073573 14 C 3.542074 3.440584 3.918334 2.505129 2.634423 15 H 3.829426 3.625010 4.448481 2.763340 2.446037 16 H 4.419461 4.250806 4.629129 3.486236 3.705102 11 12 13 14 15 11 H 0.000000 12 C 2.138570 0.000000 13 H 2.522552 1.076903 0.000000 14 C 3.225217 1.316046 2.072343 0.000000 15 H 3.546441 2.092405 3.041994 1.074645 0.000000 16 H 4.127226 2.091831 2.415910 1.073346 1.824669 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 -2.956207 0.218934 0.146709 2 1 0 -2.975028 1.293402 0.154308 3 1 0 -3.872931 -0.274786 0.407419 4 6 0 -1.870142 -0.453980 -0.169302 5 1 0 -1.890318 -1.530733 -0.166404 6 6 0 -0.543884 0.169999 -0.527385 7 1 0 -0.210085 -0.197098 -1.492881 8 1 0 -0.649067 1.247044 -0.602075 9 6 0 0.543962 -0.170244 0.527455 10 1 0 0.649342 -1.247298 0.602002 11 1 0 0.210149 0.196716 1.492996 12 6 0 1.870104 0.453978 0.169423 13 1 0 1.889989 1.530690 0.165623 14 6 0 2.956168 -0.218674 -0.146778 15 1 0 2.975234 -1.293127 -0.153793 16 1 0 3.872712 0.275110 -0.407919 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9045817 1.3639539 1.3467454 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 213.0996659778 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) = -231.692535175 A.U. after 8 cycles Convg = 0.7241D-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 -0.000016865 -0.000053249 -0.000008609 2 1 0.000004254 0.000024107 0.000002094 3 1 -0.000006347 0.000021964 -0.000007396 4 6 -0.000027364 -0.000017380 -0.000001093 5 1 0.000008483 0.000012643 -0.000007520 6 6 0.000021325 0.000074540 0.000048286 7 1 0.000018782 -0.000017416 0.000008117 8 1 -0.000009752 0.000000941 -0.000010699 9 6 -0.000011612 -0.000034829 -0.000053084 10 1 0.000009628 -0.000000214 -0.000005484 11 1 -0.000031529 0.000015695 -0.000008037 12 6 -0.000023750 -0.000101872 -0.000050580 13 1 -0.000011970 0.000021592 -0.000041482 14 6 0.000056994 0.000113616 0.000114989 15 1 0.000000999 -0.000034540 0.000018987 16 1 0.000018726 -0.000025597 0.000001512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114989 RMS 0.000037737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000155996 RMS 0.000025737 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 Trust test= 7.52D-01 RLast= 1.04D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00201 0.00237 0.00241 0.01291 0.01945 Eigenvalues --- 0.02651 0.03028 0.03564 0.04060 0.04381 Eigenvalues --- 0.04998 0.05323 0.05412 0.08380 0.09014 Eigenvalues --- 0.12585 0.12737 0.15669 0.15922 0.15944 Eigenvalues --- 0.15994 0.16060 0.16317 0.20732 0.21657 Eigenvalues --- 0.21899 0.22572 0.24891 0.28424 0.29205 Eigenvalues --- 0.36611 0.37155 0.37215 0.37222 0.37227 Eigenvalues --- 0.37230 0.37235 0.37246 0.37354 0.37502 Eigenvalues --- 0.65917 0.714081000.000001000.000001000.00000 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=-1.62709279D-07. Quartic linear search produced a step of -0.19849. Iteration 1 RMS(Cart)= 0.00038909 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03081 0.00000 -0.00001 0.00000 0.00000 2.03081 R2 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 R3 2.48714 0.00002 0.00004 -0.00001 0.00003 2.48716 R4 2.03513 -0.00001 -0.00001 -0.00001 -0.00001 2.03512 R5 2.85125 0.00004 0.00005 0.00002 0.00006 2.85132 R6 2.05134 0.00002 0.00000 0.00005 0.00005 2.05139 R7 2.04987 0.00001 -0.00001 0.00004 0.00002 2.04989 R8 2.93478 -0.00004 0.00020 -0.00039 -0.00019 2.93459 R9 2.04990 -0.00001 -0.00002 0.00001 -0.00001 2.04989 R10 2.05134 0.00002 0.00001 0.00003 0.00005 2.05139 R11 2.85123 0.00005 0.00009 0.00001 0.00009 2.85132 R12 2.03505 0.00003 -0.00001 0.00008 0.00007 2.03512 R13 2.48697 0.00016 0.00007 0.00013 0.00020 2.48717 R14 2.03079 0.00001 -0.00003 0.00006 0.00004 2.03082 R15 2.02833 0.00002 0.00003 0.00002 0.00004 2.02837 A1 2.02998 0.00000 -0.00002 0.00002 0.00000 2.02998 A2 2.12626 -0.00001 -0.00002 0.00000 -0.00002 2.12624 A3 2.12694 0.00001 0.00005 -0.00002 0.00003 2.12696 A4 2.08873 0.00000 -0.00001 0.00003 0.00003 2.08875 A5 2.17838 0.00000 0.00004 -0.00006 -0.00002 2.17836 A6 2.01594 0.00000 -0.00004 0.00003 -0.00001 2.01593 A7 1.91934 0.00000 0.00007 0.00002 0.00009 1.91943 A8 1.91955 -0.00002 0.00000 -0.00017 -0.00016 1.91939 A9 1.94327 0.00003 0.00003 0.00005 0.00008 1.94334 A10 1.88005 0.00000 0.00005 -0.00009 -0.00004 1.88001 A11 1.89087 -0.00001 -0.00005 0.00007 0.00002 1.89089 A12 1.90945 0.00000 -0.00010 0.00011 0.00001 1.90946 A13 1.90949 0.00000 -0.00013 0.00010 -0.00002 1.90946 A14 1.89092 -0.00002 -0.00009 0.00008 0.00000 1.89091 A15 1.94320 0.00003 0.00009 0.00001 0.00010 1.94330 A16 1.88010 0.00000 0.00002 -0.00009 -0.00008 1.88002 A17 1.91952 -0.00002 -0.00002 -0.00013 -0.00015 1.91937 A18 1.91930 0.00002 0.00013 0.00003 0.00015 1.91946 A19 2.01608 -0.00003 -0.00004 -0.00011 -0.00015 2.01592 A20 2.17839 0.00000 0.00002 -0.00007 -0.00006 2.17834 A21 2.08856 0.00003 0.00003 0.00019 0.00022 2.08878 A22 2.12614 0.00002 -0.00001 0.00011 0.00009 2.12623 A23 2.12705 -0.00001 0.00003 -0.00009 -0.00007 2.12699 A24 2.02999 -0.00001 -0.00001 -0.00001 -0.00002 2.02996 D1 -3.14077 -0.00003 -0.00044 -0.00024 -0.00068 -3.14146 D2 0.01933 -0.00002 -0.00025 0.00008 -0.00017 0.01916 D3 -0.00330 0.00001 -0.00001 0.00025 0.00024 -0.00306 D4 -3.12638 0.00002 0.00018 0.00058 0.00075 -3.12563 D5 -2.18582 0.00000 0.00047 -0.00082 -0.00035 -2.18617 D6 -0.11813 -0.00001 0.00058 -0.00101 -0.00044 -0.11857 D7 2.00138 -0.00001 0.00047 -0.00095 -0.00049 2.00089 D8 0.97359 0.00001 0.00065 -0.00050 0.00015 0.97374 D9 3.04128 0.00000 0.00075 -0.00070 0.00006 3.04133 D10 -1.12239 0.00000 0.00064 -0.00064 0.00001 -1.12239 D11 1.01644 0.00001 0.00001 -0.00012 -0.00011 1.01633 D12 -1.02873 0.00002 0.00011 -0.00011 0.00000 -1.02874 D13 -3.14141 0.00000 -0.00005 -0.00020 -0.00025 3.14152 D14 -1.09629 -0.00001 -0.00007 -0.00022 -0.00029 -1.09658 D15 -3.14146 0.00000 0.00003 -0.00021 -0.00018 3.14154 D16 1.02905 -0.00002 -0.00012 -0.00031 -0.00043 1.02861 D17 -3.14136 0.00000 -0.00004 -0.00022 -0.00026 3.14157 D18 1.09665 0.00001 0.00006 -0.00021 -0.00015 1.09650 D19 -1.01603 -0.00001 -0.00010 -0.00030 -0.00040 -1.01643 D20 1.12135 0.00001 0.00054 0.00050 0.00104 1.12239 D21 -2.00126 -0.00001 -0.00017 0.00037 0.00020 -2.00106 D22 -3.04234 0.00001 0.00042 0.00055 0.00097 -3.04137 D23 0.11823 -0.00001 -0.00029 0.00042 0.00013 0.11836 D24 -0.97463 0.00001 0.00051 0.00037 0.00088 -0.97376 D25 2.18594 -0.00001 -0.00021 0.00024 0.00004 2.18598 D26 -0.02021 0.00004 0.00063 0.00058 0.00121 -0.01901 D27 3.12585 -0.00001 0.00056 -0.00058 -0.00003 3.12582 D28 3.14109 0.00002 -0.00011 0.00045 0.00034 3.14143 D29 0.00397 -0.00003 -0.00018 -0.00071 -0.00090 0.00307 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001344 0.001800 YES RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-1.298715D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5088 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0855 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0847 -DE/DX = 0.0 ! ! R8 R(6,9) 1.553 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0855 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.316 -DE/DX = 0.0002 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3093 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8258 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8644 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6752 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8122 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5048 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9698 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9821 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.341 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7191 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3386 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4036 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4057 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3415 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3371 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7217 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9806 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9679 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5128 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8126 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6657 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8188 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8712 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3096 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9531 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.1074 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1889 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.1284 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -125.2383 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -6.7686 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.6705 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 55.7827 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 174.2524 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.3085 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.2378 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.9421 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0104 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.8126 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 180.0075 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.96 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 180.0134 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.8335 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.214 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.2486 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.664 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.3132 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.7742 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -55.8424 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 125.245 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.1582 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.0978 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9712 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2273 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.048331 -1.571308 -1.692129 2 1 0 -3.620338 -1.756686 -2.660297 3 1 0 -5.108624 -1.406632 -1.664318 4 6 0 -3.313312 -1.551876 -0.600533 5 1 0 -3.778584 -1.363360 0.352251 6 6 0 -1.818763 -1.755778 -0.564700 7 1 0 -1.570686 -2.560350 0.120491 8 1 0 -1.459381 -2.037490 -1.548645 9 6 0 -1.084090 -0.470467 -0.095561 10 1 0 -1.443284 -0.188853 0.888503 11 1 0 -1.332242 0.334171 -0.780646 12 6 0 0.410448 -0.674383 -0.060000 13 1 0 0.875532 -0.863818 -1.012645 14 6 0 1.145596 -0.655181 1.031406 15 1 0 0.717770 -0.469195 1.999516 16 1 0 2.205796 -0.820319 1.003571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074659 0.000000 3 H 1.073365 1.824694 0.000000 4 C 1.316136 2.092567 2.091860 0.000000 5 H 2.072558 3.042234 2.416077 1.076946 0.000000 6 C 2.505215 2.763549 3.486294 1.508819 2.199019 7 H 3.225294 3.546792 4.127180 2.138607 2.522163 8 H 2.634498 2.446295 3.705178 2.138176 3.073525 9 C 3.542261 3.829463 4.419760 2.528611 2.873689 10 H 3.918816 4.448780 4.629751 2.751739 2.668456 11 H 3.440755 3.624935 4.251157 2.741213 3.185852 12 C 4.832084 4.917333 5.793978 3.863749 4.265282 13 H 5.020625 4.870813 6.043960 4.264935 4.875785 14 C 5.935807 6.128304 6.851779 4.832095 5.020987 15 H 6.128509 6.495435 6.946174 4.917528 4.871367 16 H 6.851635 6.945830 7.807826 5.793866 6.044164 6 7 8 9 10 6 C 0.000000 7 H 1.085525 0.000000 8 H 1.084743 1.752651 0.000000 9 C 1.553017 2.156633 2.169760 0.000000 10 H 2.169801 2.496011 3.058989 1.084762 0.000000 11 H 2.156669 3.040913 2.496150 1.085524 1.752695 12 C 2.528541 2.741229 2.751433 1.508805 2.138159 13 H 2.873234 3.185310 2.667699 2.199065 3.073573 14 C 3.542074 3.440584 3.918334 2.505129 2.634423 15 H 3.829426 3.625010 4.448481 2.763340 2.446037 16 H 4.419461 4.250806 4.629129 3.486236 3.705102 11 12 13 14 15 11 H 0.000000 12 C 2.138570 0.000000 13 H 2.522552 1.076903 0.000000 14 C 3.225217 1.316046 2.072343 0.000000 15 H 3.546441 2.092405 3.041994 1.074645 0.000000 16 H 4.127226 2.091831 2.415910 1.073346 1.824669 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 -2.956207 0.218934 0.146709 2 1 0 -2.975028 1.293402 0.154308 3 1 0 -3.872931 -0.274786 0.407419 4 6 0 -1.870142 -0.453980 -0.169302 5 1 0 -1.890318 -1.530733 -0.166404 6 6 0 -0.543884 0.169999 -0.527385 7 1 0 -0.210085 -0.197098 -1.492881 8 1 0 -0.649067 1.247044 -0.602075 9 6 0 0.543962 -0.170244 0.527455 10 1 0 0.649342 -1.247298 0.602002 11 1 0 0.210149 0.196716 1.492996 12 6 0 1.870104 0.453978 0.169423 13 1 0 1.889989 1.530690 0.165623 14 6 0 2.956168 -0.218674 -0.146778 15 1 0 2.975234 -1.293127 -0.153793 16 1 0 3.872712 0.275110 -0.407919 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9045817 1.3639539 1.3467454 ********************************************************************** 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 -- -11.17275 -11.17253 -11.16818 -11.16797 -11.15786 Alpha occ. eigenvalues -- -11.15783 -1.09911 -1.05404 -0.97643 -0.86632 Alpha occ. eigenvalues -- -0.76233 -0.75260 -0.65915 -0.63807 -0.61330 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52795 -0.49668 -0.48259 Alpha occ. eigenvalues -- -0.46368 -0.37256 -0.35296 Alpha virt. eigenvalues -- 0.18371 0.19663 0.28203 0.28621 0.30480 Alpha virt. eigenvalues -- 0.32313 0.33425 0.34213 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37829 0.39230 0.43780 0.51322 0.53024 Alpha virt. eigenvalues -- 0.60385 0.60434 0.85534 0.90360 0.92872 Alpha virt. eigenvalues -- 0.94062 0.98694 0.99997 1.01559 1.01848 Alpha virt. eigenvalues -- 1.09464 1.10506 1.11896 1.12373 1.12452 Alpha virt. eigenvalues -- 1.19322 1.21506 1.27305 1.30313 1.33138 Alpha virt. eigenvalues -- 1.36150 1.36849 1.39498 1.39600 1.42245 Alpha virt. eigenvalues -- 1.43030 1.46182 1.62120 1.66286 1.72141 Alpha virt. eigenvalues -- 1.76264 1.81095 1.98571 2.16370 2.22787 Alpha virt. eigenvalues -- 2.52946 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195553 0.399802 0.396015 0.544571 -0.040983 -0.080094 2 H 0.399802 0.469529 -0.021668 -0.054801 0.002310 -0.001948 3 H 0.396015 -0.021668 0.466156 -0.051148 -0.002116 0.002628 4 C 0.544571 -0.054801 -0.051148 5.268865 0.398247 0.273802 5 H -0.040983 0.002310 -0.002116 0.398247 0.459306 -0.040153 6 C -0.080094 -0.001948 0.002628 0.273802 -0.040153 5.462923 7 H 0.000950 0.000058 -0.000059 -0.045529 -0.000553 0.382647 8 H 0.001784 0.002261 0.000055 -0.049610 0.002210 0.391659 9 C 0.000761 0.000056 -0.000070 -0.082180 -0.000139 0.234674 10 H 0.000182 0.000003 0.000000 -0.000101 0.001402 -0.043484 11 H 0.000918 0.000062 -0.000010 0.000959 0.000209 -0.049116 12 C -0.000055 -0.000001 0.000001 0.004461 -0.000032 -0.082193 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000143 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000760 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.000950 0.001784 0.000761 0.000182 0.000918 -0.000055 2 H 0.000058 0.002261 0.000056 0.000003 0.000062 -0.000001 3 H -0.000059 0.000055 -0.000070 0.000000 -0.000010 0.000001 4 C -0.045529 -0.049610 -0.082180 -0.000101 0.000959 0.004461 5 H -0.000553 0.002210 -0.000139 0.001402 0.000209 -0.000032 6 C 0.382647 0.391659 0.234674 -0.043484 -0.049116 -0.082193 7 H 0.500979 -0.022571 -0.049122 -0.001044 0.003367 0.000962 8 H -0.022571 0.499222 -0.043491 0.002811 -0.001042 -0.000104 9 C -0.049122 -0.043491 5.462897 0.391658 0.382644 0.273815 10 H -0.001044 0.002811 0.391658 0.499228 -0.022568 -0.049614 11 H 0.003367 -0.001042 0.382644 -0.022568 0.500986 -0.045541 12 C 0.000962 -0.000104 0.273815 -0.049614 -0.045541 5.268927 13 H 0.000209 0.001405 -0.040139 0.002210 -0.000553 0.398255 14 C 0.000918 0.000182 -0.080111 0.001784 0.000952 0.544544 15 H 0.000061 0.000003 -0.001950 0.002263 0.000058 -0.054826 16 H -0.000010 0.000000 0.002628 0.000055 -0.000059 -0.051145 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000143 0.000760 0.000056 -0.000070 7 H 0.000209 0.000918 0.000061 -0.000010 8 H 0.001405 0.000182 0.000003 0.000000 9 C -0.040139 -0.080111 -0.001950 0.002628 10 H 0.002210 0.001784 0.002263 0.000055 11 H -0.000553 0.000952 0.000058 -0.000059 12 C 0.398255 0.544544 -0.054826 -0.051145 13 H 0.459317 -0.041009 0.002312 -0.002117 14 C -0.041009 5.195586 0.399812 0.396027 15 H 0.002312 0.399812 0.469558 -0.021667 16 H -0.002117 0.396027 -0.021667 0.466138 Mulliken atomic charges: 1 1 C -0.419407 2 H 0.204338 3 H 0.210215 4 C -0.207447 5 H 0.220292 6 C -0.451948 7 H 0.228737 8 H 0.215225 9 C -0.451929 10 H 0.215214 11 H 0.228736 12 C -0.207453 13 H 0.220282 14 C -0.419394 15 H 0.204321 16 H 0.210219 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004853 2 H 0.000000 3 H 0.000000 4 C 0.012844 5 H 0.000000 6 C -0.007987 7 H 0.000000 8 H 0.000000 9 C -0.007980 10 H 0.000000 11 H 0.000000 12 C 0.012829 13 H 0.000000 14 C -0.004854 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 910.2126 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0000 Z= -0.0005 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8991 YY= -36.1944 ZZ= -42.0924 XY= -0.0365 XZ= -1.6241 YZ= 0.2393 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1628 YY= 2.8676 ZZ= -3.0304 XY= -0.0365 XZ= -1.6241 YZ= 0.2393 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0036 YYY= 0.0003 ZZZ= -0.0007 XYY= -0.0010 XXY= -0.0006 XXZ= -0.0039 XZZ= 0.0016 YZZ= -0.0002 YYZ= -0.0016 XYZ= -0.0054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0415 YYYY= -93.2229 ZZZZ= -87.8261 XXXY= 3.9167 XXXZ= -36.1853 YYYX= -1.7129 YYYZ= 0.1294 ZZZX= -1.0188 ZZZY= 1.3286 XXYY= -183.1868 XXZZ= -217.8818 YYZZ= -33.4090 XXYZ= -1.2314 YYXZ= -0.6150 ZZXY= -0.2020 N-N= 2.130996659778D+02 E-N=-9.643749172082D+02 KE= 2.312835534005D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||# opt hf/3-21g geom=connectivity||Anti_2||0,1|C,-4.0483314758,-1.571308182,-1.692129 0259|H,-3.620338406,-1.7566862987,-2.6602966967|H,-5.1086244373,-1.406 631905,-1.6643175943|C,-3.3133118492,-1.5518762545,-0.600533282|H,-3.7 785837306,-1.3633604509,0.3522507304|C,-1.8187634979,-1.7557779432,-0. 5646995051|H,-1.5706858181,-2.560349539,0.1204909929|H,-1.4593805445,- 2.0374904057,-1.5486448216|C,-1.0840899978,-0.4704665607,-0.0955607746 |H,-1.4432842694,-0.1888525019,0.8885030679|H,-1.3322420665,0.33417074 87,-0.7806456219|C,0.4104482385,-0.6743833655,-0.0600002977|H,0.875531 9685,-0.8638179969,-1.0126448426|C,1.1455955344,-0.655181328,1.0314059 537|H,0.7177701013,-0.4691948303,1.9995161049|H,2.2057963605,-0.820318 9765,1.0035712926||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6925352| RMSD=7.241e-009|RMSF=3.774e-005|Thermal=0.|Dipole=-0.0000547,-0.000216 7,0.0000293|PG=C01 [X(C6H10)]||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 12:16:16 2011.