Entering Link 1 = C:\G03W\l1.exe PID= 4000. 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 16-Mar-2011 ****************************************** %mem=250MB %chk=D:\CHEMISTRY 2010 2011\Computational Lab Mod 3\Cope Arrangement\Gauche3_OPT 1.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; ------------ Gauche3_OPT1 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.31376 -2.51253 1.01293 H -3.7806 -3.44023 1.01293 H -4.98295 -2.28217 1.81545 C -4.1444 -1.6283 0. H -3.47521 -1.85866 -0.80252 C -4.91175 -0.2931 0. H -5.52827 -0.23604 0.87267 H -5.52533 -0.23436 -0.87463 C -3.9087 0.87544 0.00282 H -3.2923 0.81847 -0.86994 H -4.44187 1.80314 0.00298 C -3.02546 0.79076 1.26151 H -3.47464 0.83186 2.23179 C -1.68125 0.66436 1.14448 H -1.03134 1.16344 1.83255 H -1.26842 0.06342 0.36131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.8865 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.2269 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4713 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) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -120.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 120.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 180.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 60.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -60.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0091 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -179.9909 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -59.9909 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -179.9909 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -59.9909 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0091 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -59.9909 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0091 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -179.9909 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -60.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 120.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -180.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 0.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 60.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -120.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 142.8264 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -37.1736 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -37.1736 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 142.8264 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.313763 -2.512526 1.012931 2 1 0 -3.780600 -3.440231 1.012931 3 1 0 -4.982947 -2.282172 1.815446 4 6 0 -4.144398 -1.628301 0.000000 5 1 0 -3.475215 -1.858656 -0.802515 6 6 0 -4.911755 -0.293100 0.000000 7 1 0 -5.528268 -0.236045 0.872672 8 1 0 -5.525331 -0.234356 -0.874628 9 6 0 -3.908703 0.875437 0.002815 10 1 0 -3.292295 0.818472 -0.869937 11 1 0 -4.441867 1.803142 0.002976 12 6 0 -3.025459 0.790759 1.261509 13 1 0 -3.474640 0.831863 2.231791 14 6 0 -1.681252 0.664362 1.144475 15 1 0 -1.031344 1.163439 1.832546 16 1 0 -1.268422 0.063424 0.361311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.103938 2.427032 3.050630 1.070000 0.000000 6 C 2.511867 3.494278 2.693941 1.540000 2.271265 7 H 2.584002 3.652510 2.317938 2.148263 3.107112 8 H 3.197004 4.109088 3.424066 2.148263 2.616587 9 C 3.558469 4.434156 3.796067 2.514809 2.883007 10 H 3.960320 4.681900 4.436617 2.733051 2.684216 11 H 4.434119 5.380543 4.501955 3.444314 3.871950 12 C 3.554323 4.305033 3.685310 2.948777 3.388492 13 H 3.657143 4.453092 3.485046 3.388492 4.055356 14 C 4.127958 4.612185 4.475874 3.554323 3.657142 15 H 4.995875 5.424385 5.242870 4.565429 4.695648 16 H 4.041563 4.360189 4.627529 3.356147 3.149416 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 3.024610 2.468789 1.070000 0.000000 11 H 2.148263 2.468789 2.468903 1.070000 1.747303 12 C 2.514810 2.733052 3.444314 1.540000 2.148263 13 H 2.883008 2.684218 3.871950 2.271265 3.107113 14 C 3.558470 3.960321 4.434119 2.511867 2.584002 15 H 4.531812 4.806479 5.429414 3.421995 3.540384 16 H 3.678523 4.300868 4.442690 2.785492 2.486389 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.616587 1.070000 0.000000 14 C 3.197004 1.355200 2.103938 0.000000 15 H 3.922781 2.107479 2.497805 1.070000 0.000000 16 H 3.636726 2.103938 2.992757 1.070000 1.852234 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 -2.049260 -1.016045 0.265738 2 1 0 -2.479379 -1.897846 -0.161258 3 1 0 -2.148112 -0.828750 1.314570 4 6 0 -1.379727 -0.135609 -0.517285 5 1 0 -1.280875 -0.322904 -1.566118 6 6 0 -0.760678 1.133525 0.097269 7 1 0 -0.957856 1.153327 1.148758 8 1 0 -1.190636 1.998718 -0.362598 9 6 0 0.760979 1.128927 -0.139670 10 1 0 0.958156 1.109285 -1.191162 11 1 0 1.191119 2.010650 0.287465 12 6 0 1.379767 -0.116423 0.521998 13 1 0 1.280881 -0.264276 1.577110 14 6 0 2.049114 -1.025713 -0.227491 15 1 0 2.921282 -1.507739 0.162220 16 1 0 1.704246 -1.262431 -1.212341 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3366804 2.4034307 1.9002712 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 219.6803810929 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) = -231.651158299 A.U. after 13 cycles Convg = 0.5712D-08 -V/T = 2.0022 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17586 -11.17525 -11.16651 -11.16410 -11.15800 Alpha occ. eigenvalues -- -11.15477 -1.09453 -1.03407 -0.97056 -0.85755 Alpha occ. eigenvalues -- -0.76051 -0.75798 -0.64518 -0.63214 -0.60159 Alpha occ. eigenvalues -- -0.58625 -0.54938 -0.53192 -0.50558 -0.48764 Alpha occ. eigenvalues -- -0.46560 -0.35066 -0.31966 Alpha virt. eigenvalues -- 0.15802 0.18536 0.28655 0.29087 0.31248 Alpha virt. eigenvalues -- 0.32314 0.34326 0.36269 0.36531 0.37128 Alpha virt. eigenvalues -- 0.38066 0.39065 0.44160 0.47650 0.50870 Alpha virt. eigenvalues -- 0.56881 0.59159 0.84909 0.91775 0.94807 Alpha virt. eigenvalues -- 0.95334 0.96896 1.01323 1.02671 1.03244 Alpha virt. eigenvalues -- 1.08768 1.09465 1.09846 1.10511 1.14968 Alpha virt. eigenvalues -- 1.18780 1.23752 1.28603 1.31625 1.33484 Alpha virt. eigenvalues -- 1.35361 1.38122 1.39108 1.40851 1.43888 Alpha virt. eigenvalues -- 1.45828 1.46008 1.56880 1.61074 1.64190 Alpha virt. eigenvalues -- 1.71566 1.78826 1.95661 2.21584 2.23240 Alpha virt. eigenvalues -- 2.48202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.204592 0.393700 0.399749 0.537364 -0.038780 -0.083122 2 H 0.393700 0.465779 -0.019098 -0.050932 -0.001252 0.002649 3 H 0.399749 -0.019098 0.466011 -0.053968 0.002022 -0.002077 4 C 0.537364 -0.050932 -0.053968 5.282813 0.397112 0.286727 5 H -0.038780 -0.001252 0.002022 0.397112 0.450403 -0.032160 6 C -0.083122 0.002649 -0.002077 0.286727 -0.032160 5.474100 7 H 0.001112 0.000093 0.002250 -0.047523 0.001748 0.394171 8 H 0.001104 -0.000059 0.000093 -0.046287 -0.000118 0.384341 9 C 0.001029 -0.000078 0.000021 -0.095964 -0.000159 0.208388 10 H 0.000077 0.000001 0.000004 -0.001587 0.001438 -0.040986 11 H -0.000060 0.000001 0.000000 0.003983 -0.000025 -0.043971 12 C 0.001248 0.000013 0.000072 -0.004915 0.000019 -0.100593 13 H 0.000139 0.000000 0.000060 0.000193 0.000017 0.002432 14 C -0.000224 0.000011 -0.000004 0.000253 0.000009 0.004212 15 H 0.000006 0.000000 0.000000 0.000022 0.000000 -0.000098 16 H 0.000098 -0.000001 0.000002 0.000633 0.000204 0.000383 7 8 9 10 11 12 1 C 0.001112 0.001104 0.001029 0.000077 -0.000060 0.001248 2 H 0.000093 -0.000059 -0.000078 0.000001 0.000001 0.000013 3 H 0.002250 0.000093 0.000021 0.000004 0.000000 0.000072 4 C -0.047523 -0.046287 -0.095964 -0.001587 0.003983 -0.004915 5 H 0.001748 -0.000118 -0.000159 0.001438 -0.000025 0.000019 6 C 0.394171 0.384341 0.208388 -0.040986 -0.043971 -0.100593 7 H 0.494514 -0.022040 -0.043422 0.003061 -0.001392 -0.001620 8 H -0.022040 0.504212 -0.044457 -0.001648 -0.001066 0.004463 9 C -0.043422 -0.044457 5.498048 0.390623 0.393424 0.276259 10 H 0.003061 -0.001648 0.390623 0.487869 -0.022954 -0.046109 11 H -0.001392 -0.001066 0.393424 -0.022954 0.483293 -0.042416 12 C -0.001620 0.004463 0.276259 -0.046109 -0.042416 5.311622 13 H 0.001440 -0.000069 -0.037716 0.001885 -0.001157 0.390899 14 C 0.000066 -0.000113 -0.090884 0.002551 0.000143 0.530655 15 H 0.000000 0.000001 0.003418 0.000039 -0.000054 -0.055069 16 H 0.000006 -0.000004 -0.003877 0.001914 -0.000013 -0.058969 13 14 15 16 1 C 0.000139 -0.000224 0.000006 0.000098 2 H 0.000000 0.000011 0.000000 -0.000001 3 H 0.000060 -0.000004 0.000000 0.000002 4 C 0.000193 0.000253 0.000022 0.000633 5 H 0.000017 0.000009 0.000000 0.000204 6 C 0.002432 0.004212 -0.000098 0.000383 7 H 0.001440 0.000066 0.000000 0.000006 8 H -0.000069 -0.000113 0.000001 -0.000004 9 C -0.037716 -0.090884 0.003418 -0.003877 10 H 0.001885 0.002551 0.000039 0.001914 11 H -0.001157 0.000143 -0.000054 -0.000013 12 C 0.390899 0.530655 -0.055069 -0.058969 13 H 0.460332 -0.042246 -0.002324 0.002702 14 C -0.042246 5.247075 0.387325 0.392908 15 H -0.002324 0.387325 0.478543 -0.022821 16 H 0.002702 0.392908 -0.022821 0.477790 Mulliken atomic charges: 1 1 C -0.418031 2 H 0.209175 3 H 0.204865 4 C -0.207923 5 H 0.219522 6 C -0.454395 7 H 0.217536 8 H 0.221646 9 C -0.454652 10 H 0.223821 11 H 0.232265 12 C -0.205559 13 H 0.223413 14 C -0.431738 15 H 0.211011 16 H 0.209045 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.003990 2 H 0.000000 3 H 0.000000 4 C 0.011598 5 H 0.000000 6 C -0.015214 7 H 0.000000 8 H 0.000000 9 C 0.001434 10 H 0.000000 11 H 0.000000 12 C 0.017854 13 H 0.000000 14 C -0.011682 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 703.3236 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0052 Y= 0.4548 Z= 0.0086 Tot= 0.4549 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8950 YY= -38.7198 ZZ= -36.3096 XY= 0.3606 XZ= 0.0037 YZ= 0.6365 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9202 YY= 0.2550 ZZ= 2.6652 XY= 0.3606 XZ= 0.0037 YZ= 0.6365 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.0109 YYY= 3.5918 ZZZ= 0.3741 XYY= -1.2592 XXY= -6.8076 XXZ= 2.6468 XZZ= -1.4382 YZZ= -1.0374 YYZ= -1.5868 XYZ= 0.0050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -630.9710 YYYY= -267.8163 ZZZZ= -96.5242 XXXY= -5.0195 XXXZ= 0.4554 YYYX= 7.3625 YYYZ= 3.4903 ZZZX= -1.0347 ZZZY= 0.7566 XXYY= -132.7157 XXZZ= -115.5953 YYZZ= -61.7665 XXYZ= -0.2351 YYXZ= 1.7814 ZZXY= 0.0579 N-N= 2.196803810929D+02 E-N=-9.775172543643D+02 KE= 2.311447323683D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010703954 0.030855968 -0.043636267 2 1 -0.000799504 -0.002800876 0.004492984 3 1 -0.000229625 -0.003924151 0.003432418 4 6 -0.026571974 -0.020518396 0.047128713 5 1 0.000995762 0.003390562 -0.004213478 6 6 0.021153783 -0.014507166 -0.011741175 7 1 -0.007009482 -0.001144705 0.006513337 8 1 -0.009467944 -0.000017933 -0.008238475 9 6 0.000279417 -0.036763986 0.028041369 10 1 0.006221084 0.002414870 -0.006614247 11 1 -0.001487146 0.011383611 0.001582220 12 6 0.039162167 0.002188046 -0.026996632 13 1 -0.004978637 0.025264315 0.001585382 14 6 -0.041432277 0.006251694 0.009505027 15 1 0.006500511 -0.022953698 0.016096649 16 1 0.006959913 0.020881844 -0.016937823 ------------------------------------------------------------------- Cartesian Forces: Max 0.047128713 RMS 0.018365737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043645508 RMS 0.010762095 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 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.67538789D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.05791982 RMS(Int)= 0.00194856 Iteration 2 RMS(Cart)= 0.00219676 RMS(Int)= 0.00008034 Iteration 3 RMS(Cart)= 0.00000478 RMS(Int)= 0.00008022 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00203 0.00000 0.00209 0.00209 2.02410 R2 2.02201 0.00187 0.00000 0.00193 0.00193 2.02394 R3 2.56096 -0.04365 0.00000 -0.03215 -0.03215 2.52881 R4 2.02201 0.00305 0.00000 0.00314 0.00314 2.02515 R5 2.91018 -0.01400 0.00000 -0.01820 -0.01820 2.89198 R6 2.02201 0.00929 0.00000 0.00957 0.00957 2.03158 R7 2.02201 0.01216 0.00000 0.01253 0.01253 2.03454 R8 2.91018 0.01390 0.00000 0.01807 0.01807 2.92825 R9 2.02201 0.00885 0.00000 0.00912 0.00912 2.03112 R10 2.02201 0.01061 0.00000 0.01093 0.01093 2.03294 R11 2.91018 -0.01186 0.00000 -0.01543 -0.01543 2.89475 R12 2.02201 0.00450 0.00000 0.00463 0.00463 2.02664 R13 2.56096 -0.02888 0.00000 -0.02127 -0.02127 2.53968 R14 2.02201 0.00359 0.00000 0.00370 0.00370 2.02571 R15 2.02201 0.00335 0.00000 0.00346 0.00346 2.02546 A1 2.09241 -0.00661 0.00000 -0.01380 -0.01380 2.07862 A2 2.09836 0.00337 0.00000 0.00704 0.00704 2.10539 A3 2.09241 0.00324 0.00000 0.00676 0.00676 2.09917 A4 2.09241 -0.00267 0.00000 -0.00216 -0.00216 2.09026 A5 2.09836 0.01459 0.00000 0.02362 0.02362 2.12197 A6 2.09241 -0.01192 0.00000 -0.02146 -0.02146 2.07095 A7 1.91063 -0.00352 0.00000 -0.00577 -0.00584 1.90480 A8 1.91063 -0.00334 0.00000 -0.00572 -0.00577 1.90486 A9 1.91063 0.00973 0.00000 0.01766 0.01764 1.92827 A10 1.91063 -0.00031 0.00000 -0.00685 -0.00688 1.90375 A11 1.91063 -0.00101 0.00000 0.00121 0.00122 1.91185 A12 1.91063 -0.00156 0.00000 -0.00054 -0.00053 1.91011 A13 1.91063 -0.00283 0.00000 0.00334 0.00325 1.91388 A14 1.91063 -0.00401 0.00000 -0.00462 -0.00438 1.90625 A15 1.91063 0.02206 0.00000 0.03825 0.03820 1.94883 A16 1.91063 0.00168 0.00000 -0.00587 -0.00605 1.90459 A17 1.91063 -0.00672 0.00000 -0.00829 -0.00869 1.90194 A18 1.91063 -0.01018 0.00000 -0.02282 -0.02288 1.88775 A19 2.09241 -0.01317 0.00000 -0.02416 -0.02416 2.06825 A20 2.09836 0.01424 0.00000 0.02305 0.02305 2.12140 A21 2.09241 -0.00107 0.00000 0.00111 0.00111 2.09352 A22 2.09836 0.00472 0.00000 0.00985 0.00985 2.10821 A23 2.09241 0.00318 0.00000 0.00663 0.00663 2.09904 A24 2.09241 -0.00789 0.00000 -0.01648 -0.01648 2.07593 D1 0.00000 0.00035 0.00000 0.00202 0.00201 0.00201 D2 3.14159 0.00043 0.00000 0.00257 0.00257 -3.13902 D3 3.14159 0.00009 0.00000 0.00045 0.00045 -3.14114 D4 0.00000 0.00016 0.00000 0.00101 0.00101 0.00101 D5 0.00000 -0.00226 0.00000 -0.00690 -0.00687 -0.00687 D6 -2.09440 0.00232 0.00000 0.00852 0.00850 -2.08590 D7 2.09440 0.00032 0.00000 0.00187 0.00187 2.09627 D8 3.14159 -0.00218 0.00000 -0.00635 -0.00632 3.13527 D9 1.04720 0.00239 0.00000 0.00908 0.00905 1.05624 D10 -1.04720 0.00039 0.00000 0.00242 0.00242 -1.04478 D11 1.04736 0.00143 0.00000 0.00370 0.00380 1.05115 D12 -3.14143 -0.00070 0.00000 -0.00426 -0.00430 3.13745 D13 -1.04704 -0.00212 0.00000 -0.01161 -0.01168 -1.05871 D14 -3.14143 0.00246 0.00000 0.00820 0.00831 -3.13312 D15 -1.04704 0.00033 0.00000 0.00023 0.00021 -1.04683 D16 1.04736 -0.00108 0.00000 -0.00712 -0.00716 1.04020 D17 -1.04704 0.00051 0.00000 0.00023 0.00031 -1.04673 D18 1.04736 -0.00162 0.00000 -0.00774 -0.00779 1.03957 D19 -3.14143 -0.00303 0.00000 -0.01509 -0.01516 3.12659 D20 -1.04720 0.00260 0.00000 0.01823 0.01830 -1.02890 D21 2.09440 0.00208 0.00000 0.01446 0.01455 2.10895 D22 -3.14159 -0.00333 0.00000 -0.00421 -0.00411 3.13749 D23 0.00000 -0.00384 0.00000 -0.00799 -0.00786 -0.00786 D24 1.04720 0.00496 0.00000 0.02203 0.02182 1.06901 D25 -2.09440 0.00444 0.00000 0.01825 0.01806 -2.07633 D26 2.49279 0.02460 0.00000 0.14471 0.14472 2.63752 D27 -0.64880 0.02394 0.00000 0.14087 0.14088 -0.50792 D28 -0.64880 0.02408 0.00000 0.14093 0.14092 -0.50788 D29 2.49279 0.02343 0.00000 0.13709 0.13708 2.62987 Item Value Threshold Converged? Maximum Force 0.043646 0.000450 NO RMS Force 0.010762 0.000300 NO Maximum Displacement 0.293505 0.001800 NO RMS Displacement 0.057707 0.001200 NO Predicted change in Energy=-1.792951D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.352668 -2.545208 1.000230 2 1 0 -3.834102 -3.482344 0.988575 3 1 0 -5.011017 -2.324382 1.815643 4 6 0 -4.181616 -1.659002 0.012238 5 1 0 -3.521203 -1.888602 -0.799921 6 6 0 -4.908838 -0.312465 0.008635 7 1 0 -5.530687 -0.245419 0.883033 8 1 0 -5.528377 -0.248200 -0.869530 9 6 0 -3.889249 0.854406 0.007025 10 1 0 -3.272051 0.794040 -0.870853 11 1 0 -4.421163 1.789464 0.000287 12 6 0 -2.993060 0.823868 1.248972 13 1 0 -3.455255 0.879960 2.215089 14 6 0 -1.656468 0.725003 1.149340 15 1 0 -1.017606 1.145651 1.900344 16 1 0 -1.212898 0.218741 0.315217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071107 0.000000 3 H 1.071021 1.846631 0.000000 4 C 1.338188 2.097278 2.093539 0.000000 5 H 2.088782 2.415914 3.041485 1.071664 0.000000 6 C 2.505540 3.487617 2.706202 1.530369 2.250223 7 H 2.586599 3.656121 2.337072 2.139274 3.093608 8 H 3.186619 4.096683 3.433417 2.140478 2.593166 9 C 3.571917 4.446783 3.825461 2.530361 2.882830 10 H 3.977344 4.696897 4.468313 2.761264 2.695120 11 H 4.449040 5.395675 4.535104 3.456797 3.870197 12 C 3.641577 4.395295 3.782161 3.017751 3.440115 13 H 3.743395 4.547258 3.584376 3.438965 4.093845 14 C 4.240992 4.740222 4.582107 3.654156 3.756033 15 H 5.055223 5.493843 5.291089 4.630548 4.771385 16 H 4.238728 4.584992 4.810869 3.525763 3.318539 6 7 8 9 10 6 C 0.000000 7 H 1.075064 0.000000 8 H 1.076630 1.752566 0.000000 9 C 1.549565 2.161324 2.161210 0.000000 10 H 2.162620 3.042700 2.485412 1.074824 0.000000 11 H 2.157776 2.480127 2.476808 1.075784 1.752202 12 C 2.549489 2.777919 3.473501 1.531835 2.138313 13 H 2.898830 2.710769 3.883999 2.250455 3.092569 14 C 3.599369 4.002776 4.473772 2.511362 2.587674 15 H 4.565780 4.830931 5.473762 3.451929 3.589664 16 H 3.746485 4.379631 4.499447 2.768015 2.444963 11 12 13 14 15 11 H 0.000000 12 C 2.128630 0.000000 13 H 2.581767 1.072452 0.000000 14 C 3.177568 1.343942 2.096538 0.000000 15 H 3.950811 2.104815 2.472203 1.071959 0.000000 16 H 3.585989 2.099299 3.012456 1.071829 1.846599 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 -2.095396 -1.013093 0.252743 2 1 0 -2.537564 -1.884161 -0.186573 3 1 0 -2.198145 -0.852017 1.306585 4 6 0 -1.421484 -0.136595 -0.501141 5 1 0 -1.324068 -0.305631 -1.554897 6 6 0 -0.778336 1.113177 0.104218 7 1 0 -0.974114 1.133554 1.161109 8 1 0 -1.210433 1.988128 -0.350627 9 6 0 0.751946 1.107625 -0.139417 10 1 0 0.949834 1.095831 -1.195801 11 1 0 1.182117 1.995310 0.289862 12 6 0 1.422900 -0.108525 0.506585 13 1 0 1.324856 -0.244558 1.565847 14 6 0 2.118859 -0.997509 -0.222475 15 1 0 2.931461 -1.546222 0.210753 16 1 0 1.865127 -1.170712 -1.249333 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4894227 2.2963664 1.8447427 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 218.8857834635 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) = -231.668561070 A.U. after 12 cycles Convg = 0.3015D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007206914 0.019223567 -0.027193433 2 1 -0.001008282 -0.002089724 0.003546452 3 1 -0.000121590 -0.003402765 0.002957355 4 6 -0.016828353 -0.010698184 0.029259853 5 1 0.000911957 0.002767752 -0.003266909 6 6 0.016726039 -0.009553644 -0.006735192 7 1 -0.004943669 0.000138063 0.003842394 8 1 -0.005652102 0.001327014 -0.004428264 9 6 0.000494724 -0.026794482 0.020160169 10 1 0.002958971 0.001661709 -0.005170558 11 1 -0.001362807 0.007007499 -0.000665983 12 6 0.028068305 -0.002372303 -0.018309139 13 1 -0.003274815 0.020185528 0.000233625 14 6 -0.032136394 0.003656818 0.006653333 15 1 0.003757748 -0.019409780 0.009911798 16 1 0.005203356 0.018352932 -0.010795501 ------------------------------------------------------------------- Cartesian Forces: Max 0.032136394 RMS 0.012749417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025145369 RMS 0.007309647 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= 9.71D-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 1.41422. Iteration 1 RMS(Cart)= 0.08112050 RMS(Int)= 0.00391381 Iteration 2 RMS(Cart)= 0.00451761 RMS(Int)= 0.00027529 Iteration 3 RMS(Cart)= 0.00002151 RMS(Int)= 0.00027457 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02410 0.00130 0.00296 0.00000 0.00296 2.02706 R2 2.02394 0.00162 0.00273 0.00000 0.00273 2.02667 R3 2.52881 -0.02515 -0.04546 0.00000 -0.04546 2.48334 R4 2.02515 0.00244 0.00445 0.00000 0.00445 2.02960 R5 2.89198 -0.00977 -0.02574 0.00000 -0.02574 2.86624 R6 2.03158 0.00599 0.01353 0.00000 0.01353 2.04511 R7 2.03454 0.00694 0.01772 0.00000 0.01772 2.05225 R8 2.92825 0.00416 0.02556 0.00000 0.02556 2.95381 R9 2.03112 0.00583 0.01289 0.00000 0.01289 2.04402 R10 2.03294 0.00677 0.01546 0.00000 0.01546 2.04840 R11 2.89475 -0.00944 -0.02182 0.00000 -0.02182 2.87293 R12 2.02664 0.00268 0.00655 0.00000 0.00655 2.03319 R13 2.53968 -0.02367 -0.03009 0.00000 -0.03009 2.50960 R14 2.02571 0.00157 0.00523 0.00000 0.00523 2.03094 R15 2.02546 0.00189 0.00489 0.00000 0.00489 2.03035 A1 2.07862 -0.00556 -0.01951 0.00000 -0.01951 2.05911 A2 2.10539 0.00260 0.00995 0.00000 0.00995 2.11534 A3 2.09917 0.00296 0.00956 0.00000 0.00956 2.10873 A4 2.09026 -0.00156 -0.00305 0.00000 -0.00305 2.08721 A5 2.12197 0.01045 0.03340 0.00000 0.03340 2.15537 A6 2.07095 -0.00890 -0.03035 0.00000 -0.03035 2.04060 A7 1.90480 -0.00132 -0.00826 0.00000 -0.00848 1.89632 A8 1.90486 -0.00090 -0.00816 0.00000 -0.00832 1.89654 A9 1.92827 0.00471 0.02494 0.00000 0.02486 1.95313 A10 1.90375 -0.00056 -0.00973 0.00000 -0.00985 1.89390 A11 1.91185 -0.00044 0.00172 0.00000 0.00172 1.91357 A12 1.91011 -0.00153 -0.00075 0.00000 -0.00072 1.90939 A13 1.91388 -0.00111 0.00459 0.00000 0.00424 1.91812 A14 1.90625 -0.00180 -0.00620 0.00000 -0.00541 1.90084 A15 1.94883 0.00931 0.05402 0.00000 0.05379 2.00262 A16 1.90459 -0.00004 -0.00855 0.00000 -0.00917 1.89541 A17 1.90194 -0.00234 -0.01229 0.00000 -0.01361 1.88833 A18 1.88775 -0.00420 -0.03236 0.00000 -0.03254 1.85521 A19 2.06825 -0.00883 -0.03417 0.00000 -0.03418 2.03407 A20 2.12140 0.00964 0.03259 0.00000 0.03259 2.15399 A21 2.09352 -0.00081 0.00157 0.00000 0.00156 2.09508 A22 2.10821 0.00283 0.01393 0.00000 0.01392 2.12213 A23 2.09904 0.00289 0.00938 0.00000 0.00937 2.10841 A24 2.07593 -0.00572 -0.02331 0.00000 -0.02332 2.05261 D1 0.00201 0.00009 0.00285 0.00000 0.00284 0.00486 D2 -3.13902 0.00017 0.00363 0.00000 0.00364 -3.13538 D3 -3.14114 -0.00003 0.00064 0.00000 0.00063 -3.14051 D4 0.00101 0.00006 0.00142 0.00000 0.00143 0.00244 D5 -0.00687 -0.00112 -0.00971 0.00000 -0.00960 -0.01647 D6 -2.08590 0.00087 0.01202 0.00000 0.01192 -2.07398 D7 2.09627 0.00042 0.00265 0.00000 0.00264 2.09891 D8 3.13527 -0.00104 -0.00893 0.00000 -0.00883 3.12644 D9 1.05624 0.00095 0.01279 0.00000 0.01269 1.06893 D10 -1.04478 0.00050 0.00342 0.00000 0.00341 -1.04136 D11 1.05115 0.00106 0.00537 0.00000 0.00568 1.05683 D12 3.13745 -0.00076 -0.00609 0.00000 -0.00624 3.13121 D13 -1.05871 -0.00134 -0.01651 0.00000 -0.01673 -1.07544 D14 -3.13312 0.00209 0.01175 0.00000 0.01215 -3.12098 D15 -1.04683 0.00028 0.00030 0.00000 0.00023 -1.04660 D16 1.04020 -0.00030 -0.01013 0.00000 -0.01026 1.02993 D17 -1.04673 0.00021 0.00044 0.00000 0.00073 -1.04600 D18 1.03957 -0.00161 -0.01102 0.00000 -0.01120 1.02837 D19 3.12659 -0.00219 -0.02144 0.00000 -0.02168 3.10491 D20 -1.02890 0.00164 0.02588 0.00000 0.02612 -1.00278 D21 2.10895 0.00161 0.02058 0.00000 0.02088 2.12983 D22 3.13749 -0.00139 -0.00581 0.00000 -0.00542 3.13207 D23 -0.00786 -0.00142 -0.01112 0.00000 -0.01065 -0.01851 D24 1.06901 0.00236 0.03085 0.00000 0.03012 1.09914 D25 -2.07633 0.00233 0.02555 0.00000 0.02489 -2.05144 D26 2.63752 0.01885 0.20467 0.00000 0.20472 2.84224 D27 -0.50792 0.01877 0.19924 0.00000 0.19929 -0.30863 D28 -0.50788 0.01880 0.19929 0.00000 0.19924 -0.30864 D29 2.62987 0.01872 0.19386 0.00000 0.19381 2.82367 Item Value Threshold Converged? Maximum Force 0.025145 0.000450 NO RMS Force 0.007310 0.000300 NO Maximum Displacement 0.436092 0.001800 NO RMS Displacement 0.080580 0.001200 NO Predicted change in Energy=-1.507519D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.407892 -2.589156 0.983018 2 1 0 -3.909908 -3.538830 0.955545 3 1 0 -5.053065 -2.383230 1.814600 4 6 0 -4.232266 -1.700591 0.030892 5 1 0 -3.582392 -1.928004 -0.793403 6 6 0 -4.903233 -0.340357 0.021306 7 1 0 -5.533836 -0.259324 0.897083 8 1 0 -5.529904 -0.268177 -0.862709 9 6 0 -3.860596 0.824171 0.015101 10 1 0 -3.241388 0.759244 -0.869391 11 1 0 -4.390209 1.769784 -0.002291 12 6 0 -2.948699 0.868258 1.230739 13 1 0 -3.429777 0.942990 2.190209 14 6 0 -1.624204 0.809521 1.153926 15 1 0 -0.998822 1.109701 1.974799 16 1 0 -1.140067 0.449510 0.264898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072672 0.000000 3 H 1.072465 1.838531 0.000000 4 C 1.314129 2.082791 2.078778 0.000000 5 H 2.067424 2.400176 3.028496 1.074018 0.000000 6 C 2.495466 3.477029 2.722440 1.516749 2.220134 7 H 2.589063 3.660016 2.363038 2.126411 3.074145 8 H 3.170577 4.077696 3.445113 2.129365 2.559810 9 C 3.589874 4.463478 3.866212 2.552021 2.881933 10 H 4.000491 4.717070 4.512330 2.800560 2.709863 11 H 4.468949 5.415674 4.581266 3.474126 3.866790 12 C 3.760894 4.519079 3.916813 3.112260 3.509672 13 H 3.858766 4.673503 3.720199 3.506446 4.143409 14 C 4.396491 4.916498 4.731515 3.789968 3.888526 15 H 5.127078 5.578721 5.353795 4.704431 4.854423 16 H 4.519721 4.904678 5.073219 3.773512 3.568967 6 7 8 9 10 6 C 0.000000 7 H 1.082225 0.000000 8 H 1.086006 1.759819 0.000000 9 C 1.563091 2.179813 2.179533 0.000000 10 H 2.182703 3.068098 2.508574 1.081647 0.000000 11 H 2.171738 2.496806 2.488475 1.083964 1.758648 12 C 2.596860 2.840017 3.512354 1.520288 2.123228 13 H 2.919280 2.746780 3.898432 2.220545 3.070896 14 C 3.654734 4.061234 4.525787 2.509699 2.590680 15 H 4.600351 4.858194 5.520933 3.480186 3.638864 16 H 3.852876 4.495254 4.588817 2.757544 2.407924 11 12 13 14 15 11 H 0.000000 12 C 2.100254 0.000000 13 H 2.532406 1.075920 0.000000 14 C 3.147973 1.328021 2.086095 0.000000 15 H 3.980717 2.100938 2.446168 1.074729 0.000000 16 H 3.518230 2.092690 3.032016 1.074415 1.838358 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 -2.161952 -1.002361 0.232744 2 1 0 -2.622563 -1.856578 -0.224174 3 1 0 -2.273015 -0.877314 1.292088 4 6 0 -1.477976 -0.135321 -0.479544 5 1 0 -1.380200 -0.279345 -1.539361 6 6 0 -0.799509 1.084929 0.113077 7 1 0 -0.995146 1.107079 1.177242 8 1 0 -1.231207 1.974785 -0.335479 9 6 0 0.743353 1.073559 -0.137322 10 1 0 0.943841 1.072386 -1.200226 11 1 0 1.176034 1.968408 0.295126 12 6 0 1.480501 -0.100870 0.486061 13 1 0 1.379801 -0.221509 1.550443 14 6 0 2.211560 -0.960415 -0.214206 15 1 0 2.929502 -1.605127 0.259024 16 1 0 2.097091 -1.039916 -1.279544 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7305919 2.1601156 1.7720041 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 217.9245023915 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) = -231.683518921 A.U. after 11 cycles Convg = 0.9284D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001568006 -0.000321145 -0.002007714 2 1 -0.001278491 -0.001063943 0.002255509 3 1 0.000005441 -0.002627710 0.002338160 4 6 -0.002576466 0.005041775 0.001770710 5 1 0.000851578 0.001737859 -0.002034632 6 6 0.009818278 -0.002073805 0.000112992 7 1 -0.002071304 0.001872255 0.000225079 8 1 -0.000410514 0.003069038 0.000625826 9 6 0.000297870 -0.012202790 0.007558324 10 1 -0.001542229 0.000545185 -0.003221905 11 1 -0.001741288 0.000959771 -0.003756684 12 6 0.009637709 -0.008601866 -0.004740635 13 1 -0.000613011 0.012733538 -0.000806671 14 6 -0.014901656 0.000679082 0.002667840 15 1 0.000409816 -0.012314477 0.002779498 16 1 0.002546259 0.012567233 -0.003765697 ------------------------------------------------------------------- Cartesian Forces: Max 0.014901656 RMS 0.005295397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012052355 RMS 0.003818007 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 Eigenvalues --- 0.00237 0.00237 0.00238 0.01244 0.01253 Eigenvalues --- 0.02674 0.02681 0.02681 0.03283 0.03851 Eigenvalues --- 0.04076 0.05216 0.05301 0.09163 0.09838 Eigenvalues --- 0.12665 0.12969 0.15472 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16042 0.21116 0.22000 Eigenvalues --- 0.22003 0.23344 0.28069 0.28519 0.29420 Eigenvalues --- 0.36701 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37314 Eigenvalues --- 0.51828 0.557471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.61418319D-03. Quartic linear search produced a step of 0.78510. Iteration 1 RMS(Cart)= 0.07607423 RMS(Int)= 0.02621824 Iteration 2 RMS(Cart)= 0.03063469 RMS(Int)= 0.00150651 Iteration 3 RMS(Cart)= 0.00150080 RMS(Int)= 0.00033987 Iteration 4 RMS(Cart)= 0.00000282 RMS(Int)= 0.00033986 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02706 0.00029 0.00232 -0.00124 0.00108 2.02814 R2 2.02667 0.00131 0.00214 0.00270 0.00484 2.03151 R3 2.48334 0.00455 -0.03569 0.04837 0.01267 2.49602 R4 2.02960 0.00171 0.00349 0.00291 0.00640 2.03600 R5 2.86624 -0.00310 -0.02021 0.00660 -0.01361 2.85263 R6 2.04511 0.00153 0.01063 -0.00484 0.00578 2.05089 R7 2.05225 -0.00007 0.01391 -0.01391 0.00000 2.05226 R8 2.95381 -0.00812 0.02007 -0.05803 -0.03796 2.91585 R9 2.04402 0.00172 0.01012 -0.00366 0.00646 2.05047 R10 2.04840 0.00175 0.01214 -0.00538 0.00675 2.05515 R11 2.87293 -0.00470 -0.01713 -0.00359 -0.02073 2.85220 R12 2.03319 0.00044 0.00514 -0.00328 0.00187 2.03506 R13 2.50960 -0.01205 -0.02362 -0.00570 -0.02932 2.48027 R14 2.03094 -0.00108 0.00411 -0.00793 -0.00382 2.02712 R15 2.03035 0.00005 0.00384 -0.00346 0.00037 2.03072 A1 2.05911 -0.00408 -0.01532 -0.01694 -0.03226 2.02685 A2 2.11534 0.00155 0.00781 0.00427 0.01207 2.12742 A3 2.10873 0.00253 0.00750 0.01270 0.02019 2.12892 A4 2.08721 -0.00006 -0.00239 0.00632 0.00393 2.09114 A5 2.15537 0.00461 0.02622 0.00054 0.02676 2.18214 A6 2.04060 -0.00454 -0.02383 -0.00686 -0.03069 2.00991 A7 1.89632 0.00168 -0.00666 0.03520 0.02833 1.92465 A8 1.89654 0.00222 -0.00653 0.02925 0.02244 1.91898 A9 1.95313 -0.00131 0.01952 -0.02458 -0.00505 1.94807 A10 1.89390 -0.00075 -0.00774 -0.00374 -0.01215 1.88175 A11 1.91357 0.00004 0.00135 -0.00395 -0.00273 1.91084 A12 1.90939 -0.00184 -0.00056 -0.03102 -0.03159 1.87780 A13 1.91812 0.00091 0.00333 -0.01050 -0.00699 1.91113 A14 1.90084 0.00007 -0.00425 -0.00864 -0.01211 1.88873 A15 2.00262 -0.00689 0.04223 -0.08146 -0.03903 1.96359 A16 1.89541 -0.00196 -0.00720 -0.01105 -0.01950 1.87591 A17 1.88833 0.00401 -0.01069 0.04779 0.03607 1.92440 A18 1.85521 0.00406 -0.02555 0.06849 0.04241 1.89762 A19 2.03407 -0.00275 -0.02683 0.00990 -0.01722 2.01686 A20 2.15399 0.00337 0.02558 -0.00596 0.01934 2.17333 A21 2.09508 -0.00062 0.00123 -0.00357 -0.00263 2.09245 A22 2.12213 0.00045 0.01093 -0.00788 0.00294 2.12507 A23 2.10841 0.00235 0.00735 0.01120 0.01844 2.12685 A24 2.05261 -0.00279 -0.01831 -0.00307 -0.02150 2.03111 D1 0.00486 -0.00024 0.00223 -0.01266 -0.01042 -0.00557 D2 -3.13538 -0.00022 0.00286 -0.01433 -0.01147 3.13633 D3 -3.14051 -0.00014 0.00050 -0.00593 -0.00543 3.13725 D4 0.00244 -0.00013 0.00112 -0.00760 -0.00648 -0.00404 D5 -0.01647 0.00036 -0.00754 0.01109 0.00371 -0.01276 D6 -2.07398 -0.00094 0.00936 -0.02058 -0.01147 -2.08545 D7 2.09891 0.00070 0.00208 0.01419 0.01635 2.11526 D8 3.12644 0.00037 -0.00694 0.00945 0.00268 3.12912 D9 1.06893 -0.00093 0.00996 -0.02222 -0.01250 1.05644 D10 -1.04136 0.00071 0.00268 0.01255 0.01532 -1.02604 D11 1.05683 0.00060 0.00446 -0.00579 -0.00108 1.05575 D12 3.13121 -0.00120 -0.00490 -0.03063 -0.03561 3.09559 D13 -1.07544 -0.00043 -0.01313 -0.00205 -0.01522 -1.09066 D14 -3.12098 0.00189 0.00954 0.01984 0.02951 -3.09147 D15 -1.04660 0.00008 0.00018 -0.00501 -0.00503 -1.05163 D16 1.02993 0.00086 -0.00806 0.02358 0.01537 1.04530 D17 -1.04600 -0.00011 0.00057 -0.00576 -0.00496 -1.05096 D18 1.02837 -0.00191 -0.00879 -0.03061 -0.03949 0.98888 D19 3.10491 -0.00114 -0.01702 -0.00202 -0.01910 3.08581 D20 -1.00278 0.00040 0.02050 -0.01691 0.00381 -0.99896 D21 2.12983 0.00102 0.01639 0.03208 0.04859 2.17842 D22 3.13207 0.00092 -0.00425 0.01664 0.01319 -3.13792 D23 -0.01851 0.00154 -0.00836 0.06562 0.05797 0.03946 D24 1.09914 -0.00085 0.02365 -0.02909 -0.00631 1.09282 D25 -2.05144 -0.00023 0.01954 0.01990 0.03846 -2.01298 D26 2.84224 0.01047 0.16073 0.10212 0.26278 3.10502 D27 -0.30863 0.01114 0.15646 0.13519 0.29158 -0.01705 D28 -0.30864 0.01110 0.15642 0.15282 0.30931 0.00067 D29 2.82367 0.01177 0.15216 0.18588 0.33811 -3.12141 Item Value Threshold Converged? Maximum Force 0.012052 0.000450 NO RMS Force 0.003818 0.000300 NO Maximum Displacement 0.508105 0.001800 NO RMS Displacement 0.099610 0.001200 NO Predicted change in Energy=-9.248942D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.386740 -2.584648 1.012604 2 1 0 -3.896732 -3.538754 0.974811 3 1 0 -5.008812 -2.405562 1.870881 4 6 0 -4.234713 -1.683824 0.058660 5 1 0 -3.599349 -1.898567 -0.784548 6 6 0 -4.893336 -0.325716 0.036519 7 1 0 -5.521956 -0.198298 0.911988 8 1 0 -5.524955 -0.234492 -0.842202 9 6 0 -3.851012 0.810680 -0.018426 10 1 0 -3.255366 0.712537 -0.920057 11 1 0 -4.382971 1.757252 -0.079725 12 6 0 -2.957831 0.834694 1.198003 13 1 0 -3.463830 0.926498 2.144189 14 6 0 -1.646627 0.791174 1.159028 15 1 0 -1.053205 0.844147 2.051072 16 1 0 -1.108824 0.718388 0.231526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073245 0.000000 3 H 1.075028 1.823126 0.000000 4 C 1.320835 2.096266 2.098637 0.000000 5 H 2.078568 2.423632 3.048759 1.077405 0.000000 6 C 2.512400 3.492453 2.775604 1.509547 2.196000 7 H 2.644523 3.715366 2.460651 2.142883 3.076616 8 H 3.202979 4.107408 3.512943 2.139355 2.545669 9 C 3.588631 4.461635 3.905661 2.525018 2.826711 10 H 3.985802 4.698442 4.537229 2.767590 2.637149 11 H 4.477197 5.421823 4.639565 3.447047 3.804715 12 C 3.710533 4.478661 3.893398 3.044908 3.436971 13 H 3.802682 4.636090 3.682973 3.428917 4.071469 14 C 4.350383 4.883153 4.693628 3.746280 3.850366 15 H 4.893619 5.334211 5.122490 4.525742 4.695325 16 H 4.718565 5.142777 5.258940 3.946097 3.752809 6 7 8 9 10 6 C 0.000000 7 H 1.085286 0.000000 8 H 1.086008 1.754566 0.000000 9 C 1.543001 2.162351 2.138475 0.000000 10 H 2.162396 3.053432 2.460480 1.085064 0.000000 11 H 2.147729 2.470822 2.419202 1.087538 1.751879 12 C 2.538066 2.779139 3.449017 1.509320 2.142341 13 H 2.837922 2.649409 3.809811 2.200052 3.078773 14 C 3.612283 4.007275 4.483117 2.499218 2.629985 15 H 4.491504 4.727995 5.434247 3.480182 3.700600 16 H 3.930739 4.558407 4.643606 2.755101 2.435942 11 12 13 14 15 11 H 0.000000 12 C 2.124789 0.000000 13 H 2.545735 1.076909 0.000000 14 C 3.155217 1.312504 2.071493 0.000000 15 H 4.057266 2.086964 2.413829 1.072706 0.000000 16 H 3.449080 2.089600 3.040994 1.074612 1.824735 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 2.154627 -1.006613 -0.192799 2 1 0 2.628599 -1.833797 0.300123 3 1 0 2.282415 -0.954418 -1.258928 4 6 0 1.456096 -0.104726 0.472978 5 1 0 1.347109 -0.193215 1.541198 6 6 0 0.767086 1.087350 -0.145853 7 1 0 0.937957 1.106046 -1.217440 8 1 0 1.169890 2.005749 0.270930 9 6 0 -0.750426 1.074897 0.133173 10 1 0 -0.922064 1.107462 1.204081 11 1 0 -1.182138 1.976834 -0.294463 12 6 0 -1.438964 -0.125038 -0.470250 13 1 0 -1.320564 -0.242332 -1.534184 14 6 0 -2.177571 -0.975573 0.203337 15 1 0 -2.674152 -1.796096 -0.277129 16 1 0 -2.332135 -0.878018 1.262291 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6892157 2.2190916 1.8010608 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 219.0618826282 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) = -231.691399545 A.U. after 13 cycles Convg = 0.6598D-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 0.000249884 0.004343158 -0.004742306 2 1 0.000536363 0.000271450 -0.000158575 3 1 -0.000002346 0.000383717 -0.000579452 4 6 -0.002652586 -0.004460594 0.003726296 5 1 -0.000083690 -0.000260210 0.000654419 6 6 0.000010497 -0.001630711 0.001203397 7 1 -0.000072306 -0.000789256 -0.000362435 8 1 -0.001355873 -0.002046598 0.000144341 9 6 0.001310615 0.003364707 0.001399560 10 1 0.000640685 0.000100345 0.000614656 11 1 0.000262286 0.000036875 -0.000772071 12 6 -0.003376193 0.002330051 -0.001966340 13 1 -0.000202579 -0.001238141 -0.000214207 14 6 0.004038554 0.001161823 0.000563282 15 1 0.000613032 -0.000921567 0.000308394 16 1 0.000083658 -0.000645050 0.000181042 ------------------------------------------------------------------- Cartesian Forces: Max 0.004742306 RMS 0.001785650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007457190 RMS 0.001414896 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 Trust test= 8.52D-01 RLast= 6.27D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00237 0.00237 0.00238 0.01265 0.01283 Eigenvalues --- 0.02679 0.02681 0.02687 0.03592 0.04057 Eigenvalues --- 0.04137 0.05316 0.05378 0.09080 0.09589 Eigenvalues --- 0.12681 0.12763 0.15415 0.15997 0.16000 Eigenvalues --- 0.16000 0.16003 0.16059 0.20949 0.21979 Eigenvalues --- 0.22039 0.23245 0.28005 0.28519 0.30053 Eigenvalues --- 0.36701 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37345 Eigenvalues --- 0.51854 0.573251000.000001000.000001000.00000 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=-6.48240618D-04. Quartic linear search produced a step of -0.03481. Iteration 1 RMS(Cart)= 0.02677057 RMS(Int)= 0.00037198 Iteration 2 RMS(Cart)= 0.00065749 RMS(Int)= 0.00011622 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00011622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02814 0.00001 -0.00004 0.00003 -0.00001 2.02813 R2 2.03151 -0.00040 -0.00017 -0.00063 -0.00080 2.03071 R3 2.49602 -0.00746 -0.00044 -0.01034 -0.01078 2.48523 R4 2.03600 -0.00051 -0.00022 -0.00082 -0.00104 2.03496 R5 2.85263 -0.00112 0.00047 -0.00414 -0.00367 2.84896 R6 2.05089 -0.00034 -0.00020 -0.00078 -0.00098 2.04991 R7 2.05226 0.00050 0.00000 0.00066 0.00066 2.05292 R8 2.91585 0.00536 0.00132 0.01329 0.01462 2.93047 R9 2.05047 -0.00017 -0.00022 -0.00024 -0.00046 2.05001 R10 2.05515 -0.00005 -0.00024 0.00001 -0.00023 2.05492 R11 2.85220 -0.00021 0.00072 -0.00193 -0.00121 2.85099 R12 2.03506 -0.00020 -0.00007 -0.00055 -0.00061 2.03445 R13 2.48027 0.00471 0.00102 0.00661 0.00763 2.48791 R14 2.02712 0.00055 0.00013 0.00085 0.00098 2.02811 R15 2.03072 -0.00007 -0.00001 -0.00031 -0.00032 2.03040 A1 2.02685 0.00067 0.00112 0.00151 0.00262 2.02947 A2 2.12742 -0.00021 -0.00042 -0.00043 -0.00086 2.12656 A3 2.12892 -0.00046 -0.00070 -0.00107 -0.00178 2.12714 A4 2.09114 -0.00028 -0.00014 -0.00152 -0.00167 2.08946 A5 2.18214 -0.00039 -0.00093 -0.00031 -0.00125 2.18089 A6 2.00991 0.00067 0.00107 0.00182 0.00288 2.01279 A7 1.92465 -0.00075 -0.00099 -0.00299 -0.00403 1.92061 A8 1.91898 -0.00198 -0.00078 -0.01324 -0.01409 1.90490 A9 1.94807 0.00169 0.00018 0.00766 0.00783 1.95591 A10 1.88175 -0.00023 0.00042 -0.00753 -0.00720 1.87455 A11 1.91084 -0.00012 0.00010 0.00367 0.00378 1.91462 A12 1.87780 0.00139 0.00110 0.01226 0.01340 1.89120 A13 1.91113 0.00055 0.00024 0.00064 0.00084 1.91197 A14 1.88873 0.00009 0.00042 0.00269 0.00310 1.89183 A15 1.96359 -0.00013 0.00136 -0.00646 -0.00513 1.95846 A16 1.87591 -0.00020 0.00068 -0.00347 -0.00275 1.87316 A17 1.92440 -0.00066 -0.00126 -0.00433 -0.00558 1.91882 A18 1.89762 0.00036 -0.00148 0.01127 0.00981 1.90744 A19 2.01686 -0.00117 0.00060 -0.00537 -0.00524 2.01162 A20 2.17333 0.00184 -0.00067 0.00911 0.00797 2.18129 A21 2.09245 -0.00064 0.00009 -0.00201 -0.00239 2.09006 A22 2.12507 0.00045 -0.00010 0.00258 0.00222 2.12728 A23 2.12685 -0.00005 -0.00064 0.00139 0.00048 2.12734 A24 2.03111 -0.00038 0.00075 -0.00328 -0.00280 2.02831 D1 -0.00557 0.00031 0.00036 0.00659 0.00696 0.00140 D2 3.13633 0.00046 0.00040 0.01711 0.01750 -3.12936 D3 3.13725 0.00004 0.00019 -0.00193 -0.00173 3.13551 D4 -0.00404 0.00019 0.00023 0.00858 0.00880 0.00476 D5 -0.01276 -0.00074 -0.00013 0.03184 0.03175 0.01899 D6 -2.08545 0.00123 0.00040 0.05118 0.05151 -2.03393 D7 2.11526 -0.00027 -0.00057 0.03966 0.03910 2.15436 D8 3.12912 -0.00060 -0.00009 0.04192 0.04187 -3.11219 D9 1.05644 0.00138 0.00044 0.06126 0.06164 1.11807 D10 -1.02604 -0.00013 -0.00053 0.04974 0.04923 -0.97682 D11 1.05575 -0.00056 0.00004 -0.04569 -0.04564 1.01011 D12 3.09559 -0.00045 0.00124 -0.04797 -0.04672 3.04887 D13 -1.09066 -0.00002 0.00053 -0.03612 -0.03558 -1.12624 D14 -3.09147 -0.00046 -0.00103 -0.04180 -0.04282 -3.13429 D15 -1.05163 -0.00035 0.00018 -0.04408 -0.04390 -1.09553 D16 1.04530 0.00008 -0.00053 -0.03223 -0.03276 1.01254 D17 -1.05096 -0.00003 0.00017 -0.04195 -0.04179 -1.09275 D18 0.98888 0.00008 0.00137 -0.04423 -0.04287 0.94601 D19 3.08581 0.00051 0.00066 -0.03238 -0.03173 3.05408 D20 -0.99896 0.00048 -0.00013 0.04737 0.04723 -0.95173 D21 2.17842 -0.00040 -0.00169 -0.00899 -0.01065 2.16776 D22 -3.13792 0.00035 -0.00046 0.05424 0.05373 -3.08419 D23 0.03946 -0.00054 -0.00202 -0.00212 -0.00416 0.03530 D24 1.09282 0.00075 0.00022 0.05426 0.05448 1.14731 D25 -2.01298 -0.00013 -0.00134 -0.00211 -0.00340 -2.01639 D26 3.10502 0.00125 -0.00915 0.06935 0.06022 -3.11794 D27 -0.01705 -0.00011 -0.01015 0.02550 0.01537 -0.00168 D28 0.00067 0.00034 -0.01077 0.01075 -0.00004 0.00063 D29 -3.12141 -0.00102 -0.01177 -0.03310 -0.04489 3.11689 Item Value Threshold Converged? Maximum Force 0.007457 0.000450 NO RMS Force 0.001415 0.000300 NO Maximum Displacement 0.081697 0.001800 NO RMS Displacement 0.026699 0.001200 NO Predicted change in Energy=-3.484542D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.401856 -2.597101 0.996984 2 1 0 -3.904151 -3.547059 0.955584 3 1 0 -5.035846 -2.428824 1.848167 4 6 0 -4.238229 -1.686736 0.062091 5 1 0 -3.590018 -1.890099 -0.773420 6 6 0 -4.889035 -0.326844 0.057321 7 1 0 -5.496577 -0.202314 0.947322 8 1 0 -5.550749 -0.251598 -0.800962 9 6 0 -3.846242 0.817737 -0.028117 10 1 0 -3.245010 0.694965 -0.922701 11 1 0 -4.379010 1.760945 -0.122958 12 6 0 -2.954765 0.869019 1.187922 13 1 0 -3.468561 0.934173 2.131747 14 6 0 -1.639537 0.816008 1.162337 15 1 0 -1.053824 0.835159 2.061442 16 1 0 -1.092850 0.728080 0.241564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073240 0.000000 3 H 1.074604 1.824250 0.000000 4 C 1.315128 2.090631 2.092118 0.000000 5 H 2.072019 2.415295 3.041935 1.076853 0.000000 6 C 2.504870 3.485205 2.765322 1.507607 2.195755 7 H 2.633607 3.704485 2.445638 2.137892 3.073197 8 H 3.170796 4.081274 3.467467 2.127719 2.555368 9 C 3.608414 4.474646 3.933924 2.536568 2.820195 10 H 3.982610 4.685850 4.543442 2.762029 2.612254 11 H 4.499706 5.437246 4.676637 3.455513 3.791534 12 C 3.760919 4.522948 3.955072 3.073542 3.444291 13 H 3.824738 4.653444 3.721095 3.427103 4.053549 14 C 4.393980 4.920120 4.747022 3.771932 3.856754 15 H 4.911497 5.343326 5.153211 4.527450 4.679291 16 H 4.751526 5.166241 5.300418 3.969503 3.757779 6 7 8 9 10 6 C 0.000000 7 H 1.084766 0.000000 8 H 1.086360 1.749817 0.000000 9 C 1.550736 2.171541 2.155484 0.000000 10 H 2.169644 3.061315 2.495443 1.084820 0.000000 11 H 2.156731 2.499768 2.425488 1.087418 1.749817 12 C 2.539635 2.768836 3.456960 1.508679 2.137584 13 H 2.812677 2.609083 3.787128 2.195726 3.071945 14 C 3.617514 3.994993 4.504654 2.507336 2.634308 15 H 4.480580 4.696347 5.440288 3.487716 3.704870 16 H 3.944341 4.555935 4.681826 2.768020 2.447121 11 12 13 14 15 11 H 0.000000 12 C 2.131293 0.000000 13 H 2.568299 1.076586 0.000000 14 C 3.170111 1.316544 2.073414 0.000000 15 H 4.084794 2.092310 2.417789 1.073227 0.000000 16 H 3.463890 2.093367 3.042904 1.074440 1.823444 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 2.183151 -0.990045 -0.189193 2 1 0 2.652424 -1.819627 0.304184 3 1 0 2.327604 -0.924912 -1.252051 4 6 0 1.464569 -0.107191 0.469420 5 1 0 1.337971 -0.209166 1.533933 6 6 0 0.763551 1.073402 -0.153195 7 1 0 0.922943 1.076938 -1.226181 8 1 0 1.191196 1.990587 0.241860 9 6 0 -0.757387 1.073758 0.149345 10 1 0 -0.913938 1.077681 1.222802 11 1 0 -1.185203 1.993003 -0.243642 12 6 0 -1.462181 -0.108155 -0.469087 13 1 0 -1.316831 -0.226476 -1.529234 14 6 0 -2.194308 -0.980560 0.191358 15 1 0 -2.657030 -1.817046 -0.296491 16 1 0 -2.343503 -0.908230 1.252928 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7476514 2.1834108 1.7820526 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 218.7055311295 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) = -231.691612839 A.U. after 10 cycles Convg = 0.8953D-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 0.000071793 -0.000538021 0.000571433 2 1 -0.000361859 -0.000235358 -0.000245936 3 1 0.000093660 0.000066545 0.000054042 4 6 0.001136347 0.000572248 0.000383140 5 1 -0.000111820 -0.000034483 -0.000049709 6 6 -0.000307936 -0.000211907 -0.000435381 7 1 0.000154145 0.000111657 0.000205444 8 1 -0.000306686 0.000403680 -0.000352377 9 6 0.000086974 0.001538898 -0.000241399 10 1 0.000056728 -0.000112728 -0.000091841 11 1 -0.000091979 -0.000291571 0.000107972 12 6 0.000788528 -0.002284860 -0.000092838 13 1 0.000113319 0.000839725 0.000191347 14 6 -0.001180625 -0.001344606 0.000123160 15 1 -0.000094021 0.000971408 0.000092452 16 1 -0.000046567 0.000549374 -0.000219509 ------------------------------------------------------------------- Cartesian Forces: Max 0.002284860 RMS 0.000597809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001326906 RMS 0.000354690 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 Trust test= 6.12D-01 RLast= 2.10D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00235 0.00237 0.00247 0.01257 0.01528 Eigenvalues --- 0.02681 0.02682 0.03268 0.03595 0.04002 Eigenvalues --- 0.04147 0.05313 0.05336 0.09074 0.09657 Eigenvalues --- 0.12657 0.12749 0.15424 0.15996 0.15999 Eigenvalues --- 0.16000 0.16007 0.16069 0.20692 0.21780 Eigenvalues --- 0.21990 0.23172 0.28009 0.28480 0.29777 Eigenvalues --- 0.36721 0.37210 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37252 0.37277 Eigenvalues --- 0.51915 0.568031000.000001000.000001000.00000 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=-6.43403319D-05. Quartic linear search produced a step of -0.26531. Iteration 1 RMS(Cart)= 0.01000410 RMS(Int)= 0.00011319 Iteration 2 RMS(Cart)= 0.00012832 RMS(Int)= 0.00001438 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02813 0.00005 0.00000 0.00011 0.00012 2.02825 R2 2.03071 0.00000 0.00021 -0.00036 -0.00014 2.03056 R3 2.48523 0.00078 0.00286 -0.00379 -0.00093 2.48430 R4 2.03496 -0.00002 0.00028 -0.00049 -0.00022 2.03474 R5 2.84896 0.00051 0.00097 -0.00013 0.00084 2.84981 R6 2.04991 0.00010 0.00026 -0.00010 0.00016 2.05007 R7 2.05292 0.00049 -0.00018 0.00147 0.00129 2.05421 R8 2.93047 -0.00034 -0.00388 0.00560 0.00172 2.93219 R9 2.05001 0.00012 0.00012 0.00012 0.00024 2.05025 R10 2.05492 -0.00022 0.00006 -0.00043 -0.00037 2.05455 R11 2.85099 -0.00021 0.00032 -0.00091 -0.00059 2.85040 R12 2.03445 0.00016 0.00016 0.00015 0.00032 2.03477 R13 2.48791 -0.00133 -0.00203 0.00112 -0.00091 2.48700 R14 2.02811 0.00004 -0.00026 0.00060 0.00034 2.02844 R15 2.03040 0.00012 0.00009 0.00018 0.00026 2.03066 A1 2.02947 0.00001 -0.00070 0.00137 0.00067 2.03014 A2 2.12656 0.00003 0.00023 -0.00027 -0.00005 2.12651 A3 2.12714 -0.00003 0.00047 -0.00106 -0.00059 2.12654 A4 2.08946 -0.00008 0.00044 -0.00094 -0.00053 2.08894 A5 2.18089 0.00018 0.00033 0.00014 0.00045 2.18133 A6 2.01279 -0.00010 -0.00076 0.00091 0.00011 2.01290 A7 1.92061 0.00003 0.00107 -0.00329 -0.00220 1.91841 A8 1.90490 0.00042 0.00374 -0.00178 0.00197 1.90687 A9 1.95591 -0.00026 -0.00208 0.00222 0.00014 1.95605 A10 1.87455 0.00003 0.00191 -0.00180 0.00014 1.87469 A11 1.91462 -0.00009 -0.00100 -0.00085 -0.00185 1.91277 A12 1.89120 -0.00012 -0.00355 0.00545 0.00189 1.89309 A13 1.91197 0.00016 -0.00022 0.00051 0.00029 1.91226 A14 1.89183 0.00011 -0.00082 0.00127 0.00045 1.89228 A15 1.95846 -0.00083 0.00136 -0.00343 -0.00207 1.95639 A16 1.87316 -0.00002 0.00073 0.00074 0.00147 1.87463 A17 1.91882 0.00025 0.00148 -0.00243 -0.00095 1.91787 A18 1.90744 0.00035 -0.00260 0.00360 0.00099 1.90843 A19 2.01162 0.00025 0.00139 -0.00096 0.00042 2.01204 A20 2.18129 -0.00010 -0.00211 0.00271 0.00059 2.18189 A21 2.09006 -0.00014 0.00063 -0.00146 -0.00083 2.08923 A22 2.12728 -0.00014 -0.00059 0.00042 -0.00022 2.12706 A23 2.12734 -0.00007 -0.00013 -0.00027 -0.00045 2.12688 A24 2.02831 0.00024 0.00074 0.00023 0.00092 2.02923 D1 0.00140 -0.00027 -0.00185 0.00007 -0.00178 -0.00038 D2 -3.12936 -0.00058 -0.00464 -0.01360 -0.01824 3.13559 D3 3.13551 0.00005 0.00046 0.00537 0.00582 3.14133 D4 0.00476 -0.00026 -0.00234 -0.00831 -0.01064 -0.00588 D5 0.01899 0.00033 -0.00842 0.02175 0.01331 0.03230 D6 -2.03393 0.00003 -0.01367 0.02691 0.01326 -2.02067 D7 2.15436 0.00006 -0.01037 0.01986 0.00948 2.16384 D8 -3.11219 0.00004 -0.01111 0.00862 -0.00251 -3.11470 D9 1.11807 -0.00027 -0.01635 0.01378 -0.00256 1.11551 D10 -0.97682 -0.00024 -0.01306 0.00673 -0.00634 -0.98316 D11 1.01011 0.00010 0.01211 -0.01076 0.00135 1.01146 D12 3.04887 0.00024 0.01239 -0.00888 0.00352 3.05239 D13 -1.12624 0.00022 0.00944 -0.00568 0.00375 -1.12249 D14 -3.13429 -0.00011 0.01136 -0.01404 -0.00268 -3.13697 D15 -1.09553 0.00003 0.01165 -0.01215 -0.00051 -1.09604 D16 1.01254 0.00001 0.00869 -0.00896 -0.00027 1.01227 D17 -1.09275 -0.00018 0.01109 -0.01355 -0.00246 -1.09522 D18 0.94601 -0.00005 0.01137 -0.01167 -0.00029 0.94572 D19 3.05408 -0.00006 0.00842 -0.00848 -0.00005 3.05402 D20 -0.95173 -0.00039 -0.01253 -0.01483 -0.02737 -0.97910 D21 2.16776 0.00027 0.00283 0.00049 0.00331 2.17107 D22 -3.08419 -0.00022 -0.01426 -0.01140 -0.02565 -3.10985 D23 0.03530 0.00045 0.00110 0.00392 0.00503 0.04033 D24 1.14731 -0.00055 -0.01446 -0.01301 -0.02747 1.11984 D25 -2.01639 0.00011 0.00090 0.00231 0.00321 -2.01317 D26 -3.11794 -0.00117 -0.01598 -0.01909 -0.03507 3.13018 D27 -0.00168 0.00013 -0.00408 -0.00074 -0.00482 -0.00650 D28 0.00063 -0.00048 0.00001 -0.00312 -0.00311 -0.00248 D29 3.11689 0.00083 0.01191 0.01523 0.02714 -3.13916 Item Value Threshold Converged? Maximum Force 0.001327 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.050260 0.001800 NO RMS Displacement 0.009993 0.001200 NO Predicted change in Energy=-6.397080D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.406537 -2.602801 0.993800 2 1 0 -3.920369 -3.558420 0.944700 3 1 0 -5.041171 -2.434305 1.844364 4 6 0 -4.235112 -1.688901 0.064461 5 1 0 -3.590800 -1.894605 -0.773342 6 6 0 -4.887010 -0.329042 0.058457 7 1 0 -5.491841 -0.205217 0.950506 8 1 0 -5.551819 -0.253973 -0.798313 9 6 0 -3.844448 0.817014 -0.026544 10 1 0 -3.242930 0.695342 -0.921241 11 1 0 -4.377425 1.760143 -0.118692 12 6 0 -2.952486 0.863841 1.188933 13 1 0 -3.464578 0.952532 2.131956 14 6 0 -1.637616 0.814119 1.163014 15 1 0 -1.050831 0.861756 2.060572 16 1 0 -1.091283 0.728027 0.241694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073302 0.000000 3 H 1.074528 1.824617 0.000000 4 C 1.314637 2.090212 2.091271 0.000000 5 H 2.071173 2.414242 3.040926 1.076738 0.000000 6 C 2.505135 3.485499 2.765025 1.508053 2.196141 7 H 2.632142 3.703178 2.443547 2.136765 3.072400 8 H 3.168648 4.076652 3.463863 2.130050 2.556930 9 C 3.612780 4.482577 3.937450 2.537816 2.823990 10 H 3.987369 4.694162 4.547190 2.764173 2.617387 11 H 4.502639 5.443052 4.678412 3.456834 3.795329 12 C 3.764299 4.533524 3.958530 3.070189 3.444850 13 H 3.850075 4.686791 3.746868 3.441719 4.069751 14 C 4.401238 4.937380 4.754017 3.770797 3.860256 15 H 4.939830 5.386778 5.180114 4.542021 4.698939 16 H 4.759305 5.183780 5.307589 3.969460 3.762456 6 7 8 9 10 6 C 0.000000 7 H 1.084852 0.000000 8 H 1.087042 1.750526 0.000000 9 C 1.551646 2.171057 2.158183 0.000000 10 H 2.170754 3.061380 2.499455 1.084947 0.000000 11 H 2.157719 2.499549 2.428527 1.087220 1.750703 12 C 2.538371 2.765512 3.457627 1.508368 2.136723 13 H 2.822258 2.616487 3.794562 2.195857 3.072017 14 C 3.617378 3.992400 4.506506 2.507022 2.633488 15 H 4.488066 4.700346 5.447657 3.487456 3.704619 16 H 3.944428 4.553929 4.684262 2.767631 2.446032 11 12 13 14 15 11 H 0.000000 12 C 2.131594 0.000000 13 H 2.559481 1.076753 0.000000 14 C 3.169272 1.316065 2.072630 0.000000 15 H 4.077073 2.091901 2.416508 1.073405 0.000000 16 H 3.463217 2.092793 3.042371 1.074579 1.824236 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 2.189760 -0.986254 -0.190321 2 1 0 2.671559 -1.808155 0.303971 3 1 0 2.333990 -0.918671 -1.252978 4 6 0 1.463326 -0.110446 0.468106 5 1 0 1.341662 -0.211584 1.533157 6 6 0 0.762701 1.072321 -0.151904 7 1 0 0.920329 1.074244 -1.225242 8 1 0 1.192227 1.990104 0.241595 9 6 0 -0.759188 1.072804 0.150516 10 1 0 -0.916279 1.075605 1.224026 11 1 0 -1.187403 1.991284 -0.243279 12 6 0 -1.460801 -0.110769 -0.467600 13 1 0 -1.335647 -0.215138 -1.531949 14 6 0 -2.194905 -0.982000 0.191244 15 1 0 -2.680977 -1.801903 -0.302406 16 1 0 -2.344814 -0.909723 1.252858 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7631782 2.1775488 1.7794488 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 218.6582746893 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) = -231.691657801 A.U. after 10 cycles Convg = 0.3471D-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 -0.000299522 -0.000964113 0.000855096 2 1 0.000028178 0.000022730 0.000083271 3 1 0.000094324 -0.000016882 0.000157690 4 6 0.000089134 0.000679517 -0.001167508 5 1 0.000207286 0.000120957 0.000014686 6 6 0.000148655 0.000261915 0.000027722 7 1 0.000023834 0.000198162 0.000099285 8 1 0.000163971 0.000138241 -0.000034692 9 6 -0.000077864 -0.000442928 -0.000280646 10 1 -0.000133836 -0.000093341 -0.000123274 11 1 0.000076425 -0.000169906 0.000234353 12 6 0.000284505 0.000570195 0.000147551 13 1 0.000026995 -0.000263543 0.000118891 14 6 -0.000444178 0.000489834 -0.000100456 15 1 -0.000154113 -0.000275808 -0.000008636 16 1 -0.000033794 -0.000255030 -0.000023333 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167508 RMS 0.000335727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001464063 RMS 0.000239598 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 4 5 6 Trust test= 7.03D-01 RLast= 7.26D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00232 0.00237 0.00252 0.01264 0.01656 Eigenvalues --- 0.02644 0.02682 0.03582 0.03852 0.04146 Eigenvalues --- 0.04498 0.05288 0.05327 0.09119 0.09665 Eigenvalues --- 0.12688 0.12843 0.15386 0.16000 0.16000 Eigenvalues --- 0.16002 0.16008 0.16101 0.20844 0.21727 Eigenvalues --- 0.22016 0.22932 0.28011 0.28398 0.30240 Eigenvalues --- 0.36724 0.37066 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37237 0.37381 Eigenvalues --- 0.52044 0.605361000.000001000.000001000.00000 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=-1.04764255D-05. Quartic linear search produced a step of -0.22925. Iteration 1 RMS(Cart)= 0.00637193 RMS(Int)= 0.00001402 Iteration 2 RMS(Cart)= 0.00001765 RMS(Int)= 0.00000629 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02825 -0.00001 -0.00003 0.00001 -0.00001 2.02824 R2 2.03056 0.00007 0.00003 0.00008 0.00012 2.03068 R3 2.48430 0.00146 0.00021 0.00176 0.00198 2.48628 R4 2.03474 0.00009 0.00005 0.00010 0.00015 2.03489 R5 2.84981 0.00019 -0.00019 0.00082 0.00063 2.85044 R6 2.05007 0.00009 -0.00004 0.00022 0.00019 2.05026 R7 2.05421 -0.00006 -0.00030 0.00027 -0.00002 2.05419 R8 2.93219 -0.00063 -0.00039 -0.00121 -0.00161 2.93058 R9 2.05025 0.00004 -0.00006 0.00014 0.00009 2.05034 R10 2.05455 -0.00020 0.00009 -0.00050 -0.00042 2.05413 R11 2.85040 -0.00007 0.00013 -0.00032 -0.00018 2.85022 R12 2.03477 0.00007 -0.00007 0.00023 0.00016 2.03493 R13 2.48700 -0.00063 0.00021 -0.00120 -0.00099 2.48601 R14 2.02844 -0.00010 -0.00008 -0.00010 -0.00018 2.02826 R15 2.03066 0.00002 -0.00006 0.00013 0.00007 2.03073 A1 2.03014 -0.00010 -0.00015 -0.00022 -0.00037 2.02977 A2 2.12651 0.00001 0.00001 0.00004 0.00005 2.12655 A3 2.12654 0.00008 0.00014 0.00018 0.00032 2.12686 A4 2.08894 0.00007 0.00012 0.00014 0.00027 2.08921 A5 2.18133 0.00000 -0.00010 0.00013 0.00003 2.18136 A6 2.01290 -0.00006 -0.00003 -0.00026 -0.00028 2.01262 A7 1.91841 0.00016 0.00051 0.00036 0.00087 1.91928 A8 1.90687 0.00012 -0.00045 0.00153 0.00107 1.90794 A9 1.95605 -0.00012 -0.00003 -0.00064 -0.00067 1.95538 A10 1.87469 0.00006 -0.00003 0.00091 0.00087 1.87557 A11 1.91277 -0.00010 0.00042 -0.00145 -0.00102 1.91175 A12 1.89309 -0.00011 -0.00043 -0.00064 -0.00107 1.89201 A13 1.91226 -0.00010 -0.00007 -0.00018 -0.00024 1.91202 A14 1.89228 0.00007 -0.00010 -0.00020 -0.00030 1.89198 A15 1.95639 -0.00016 0.00047 -0.00120 -0.00072 1.95567 A16 1.87463 0.00005 -0.00034 0.00131 0.00097 1.87560 A17 1.91787 0.00023 0.00022 0.00140 0.00162 1.91949 A18 1.90843 -0.00008 -0.00023 -0.00105 -0.00128 1.90715 A19 2.01204 0.00019 -0.00010 0.00092 0.00085 2.01289 A20 2.18189 -0.00021 -0.00014 -0.00067 -0.00078 2.18111 A21 2.08923 0.00003 0.00019 -0.00025 -0.00004 2.08919 A22 2.12706 -0.00011 0.00005 -0.00062 -0.00055 2.12651 A23 2.12688 0.00001 0.00010 -0.00014 -0.00002 2.12686 A24 2.02923 0.00010 -0.00021 0.00077 0.00058 2.02981 D1 -0.00038 0.00000 0.00041 -0.00263 -0.00222 -0.00260 D2 3.13559 0.00013 0.00418 -0.00099 0.00319 3.13878 D3 3.14133 -0.00019 -0.00133 -0.00486 -0.00619 3.13514 D4 -0.00588 -0.00006 0.00244 -0.00321 -0.00078 -0.00666 D5 0.03230 0.00005 -0.00305 0.00138 -0.00167 0.03063 D6 -2.02067 -0.00019 -0.00304 -0.00083 -0.00388 -2.02455 D7 2.16384 -0.00005 -0.00217 -0.00065 -0.00282 2.16102 D8 -3.11470 0.00017 0.00058 0.00296 0.00354 -3.11117 D9 1.11551 -0.00006 0.00059 0.00074 0.00133 1.11684 D10 -0.98316 0.00007 0.00145 0.00093 0.00239 -0.98077 D11 1.01146 0.00002 -0.00031 0.00454 0.00423 1.01569 D12 3.05239 0.00006 -0.00081 0.00590 0.00509 3.05748 D13 -1.12249 -0.00009 -0.00086 0.00370 0.00284 -1.11965 D14 -3.13697 0.00007 0.00061 0.00355 0.00417 -3.13281 D15 -1.09604 0.00011 0.00012 0.00491 0.00503 -1.09101 D16 1.01227 -0.00005 0.00006 0.00270 0.00277 1.01504 D17 -1.09522 0.00002 0.00056 0.00347 0.00403 -1.09118 D18 0.94572 0.00006 0.00007 0.00483 0.00489 0.95061 D19 3.05402 -0.00009 0.00001 0.00262 0.00264 3.05666 D20 -0.97910 0.00009 0.00627 -0.00516 0.00112 -0.97798 D21 2.17107 -0.00012 -0.00076 -0.00590 -0.00666 2.16441 D22 -3.10985 0.00017 0.00588 -0.00510 0.00078 -3.10907 D23 0.04033 -0.00004 -0.00115 -0.00585 -0.00700 0.03333 D24 1.11984 0.00003 0.00630 -0.00689 -0.00059 1.11925 D25 -2.01317 -0.00019 -0.00074 -0.00763 -0.00837 -2.02154 D26 3.13018 0.00035 0.00804 0.00041 0.00844 3.13862 D27 -0.00650 -0.00011 0.00110 -0.00078 0.00032 -0.00617 D28 -0.00248 0.00013 0.00071 -0.00037 0.00034 -0.00214 D29 -3.13916 -0.00033 -0.00622 -0.00156 -0.00778 3.13625 Item Value Threshold Converged? Maximum Force 0.001464 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.026627 0.001800 NO RMS Displacement 0.006377 0.001200 NO Predicted change in Energy=-9.605595D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.402197 -2.599687 0.996188 2 1 0 -3.912069 -3.553418 0.949987 3 1 0 -5.035945 -2.430857 1.847424 4 6 0 -4.232986 -1.686431 0.064333 5 1 0 -3.584970 -1.890325 -0.771158 6 6 0 -4.887516 -0.327478 0.056296 7 1 0 -5.493586 -0.202899 0.947519 8 1 0 -5.550352 -0.252681 -0.802011 9 6 0 -3.846707 0.819113 -0.027468 10 1 0 -3.246327 0.699751 -0.923295 11 1 0 -4.380875 1.761663 -0.115952 12 6 0 -2.955086 0.864454 1.188195 13 1 0 -3.466717 0.950083 2.131849 14 6 0 -1.640998 0.808476 1.161917 15 1 0 -1.054519 0.847666 2.059972 16 1 0 -1.095410 0.718080 0.240526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073296 0.000000 3 H 1.074590 1.824455 0.000000 4 C 1.315683 2.091175 2.092446 0.000000 5 H 2.072333 2.415619 3.042117 1.076820 0.000000 6 C 2.506364 3.486670 2.766654 1.508386 2.196314 7 H 2.634025 3.705021 2.446030 2.137756 3.073121 8 H 3.171784 4.080237 3.468223 2.131113 2.558428 9 C 3.611735 4.480928 3.935964 2.536807 2.821813 10 H 3.988326 4.694875 4.547563 2.764556 2.616547 11 H 4.500964 5.441148 4.675595 3.455970 3.794703 12 C 3.759158 4.526605 3.952674 3.066449 3.438695 13 H 3.842618 4.677249 3.738199 3.437005 4.063170 14 C 4.389448 4.922275 4.742242 3.761336 3.846989 15 H 4.921668 5.363505 5.161941 4.528451 4.681353 16 H 4.744833 5.165519 5.293934 3.956905 3.745021 6 7 8 9 10 6 C 0.000000 7 H 1.084951 0.000000 8 H 1.087031 1.751158 0.000000 9 C 1.550796 2.169635 2.156632 0.000000 10 H 2.169862 3.060212 2.496070 1.084993 0.000000 11 H 2.156586 2.495717 2.428154 1.086999 1.751187 12 C 2.536963 2.764263 3.456055 1.508271 2.137836 13 H 2.821126 2.615378 3.794167 2.196405 3.073295 14 C 3.612847 3.988894 4.501790 2.505973 2.633821 15 H 4.481913 4.695375 5.441894 3.486335 3.704833 16 H 3.937918 4.548845 4.677153 2.766163 2.445661 11 12 13 14 15 11 H 0.000000 12 C 2.130413 0.000000 13 H 2.558702 1.076838 0.000000 14 C 3.169927 1.315542 2.072213 0.000000 15 H 4.078563 2.091036 2.415440 1.073311 0.000000 16 H 3.465605 2.092342 3.042042 1.074616 1.824513 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 2.185685 -0.986794 -0.191104 2 1 0 2.664184 -1.811272 0.302089 3 1 0 2.328994 -0.919679 -1.253978 4 6 0 1.460409 -0.109450 0.468642 5 1 0 1.334945 -0.213446 1.533060 6 6 0 0.761035 1.074902 -0.150562 7 1 0 0.918897 1.078767 -1.223960 8 1 0 1.188798 1.992457 0.245352 9 6 0 -0.760391 1.074523 0.149827 10 1 0 -0.918550 1.079642 1.223219 11 1 0 -1.188830 1.991151 -0.247413 12 6 0 -1.459360 -0.110427 -0.468408 13 1 0 -1.331974 -0.216866 -1.532374 14 6 0 -2.187038 -0.985288 0.191709 15 1 0 -2.665346 -1.810394 -0.300651 16 1 0 -2.333152 -0.915153 1.254033 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7437092 2.1870297 1.7841064 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 218.7412341461 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) = -231.691666797 A.U. after 9 cycles Convg = 0.9440D-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 0.000032861 0.000062258 0.000020349 2 1 0.000011763 0.000018144 -0.000001115 3 1 -0.000054641 -0.000025622 -0.000032904 4 6 0.000000460 0.000008552 -0.000033001 5 1 -0.000033427 -0.000022097 -0.000031450 6 6 0.000001709 -0.000011653 0.000096640 7 1 -0.000025277 0.000003551 -0.000010944 8 1 0.000061777 -0.000031071 0.000037977 9 6 0.000003135 0.000046450 -0.000053746 10 1 -0.000020733 0.000015204 0.000025445 11 1 -0.000018749 -0.000038305 -0.000028858 12 6 -0.000111886 -0.000030944 0.000027450 13 1 -0.000015912 0.000016291 -0.000019639 14 6 0.000177151 -0.000024304 0.000002731 15 1 -0.000006876 -0.000001869 -0.000017283 16 1 -0.000001355 0.000015416 0.000018348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177151 RMS 0.000042781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000169117 RMS 0.000031376 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 4 5 6 7 Trust test= 9.37D-01 RLast= 2.38D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00225 0.00237 0.00253 0.01266 0.01660 Eigenvalues --- 0.02675 0.02791 0.03589 0.03965 0.04158 Eigenvalues --- 0.04462 0.05279 0.05325 0.09150 0.09601 Eigenvalues --- 0.12646 0.12934 0.15374 0.15992 0.16000 Eigenvalues --- 0.16000 0.16009 0.16146 0.20748 0.21576 Eigenvalues --- 0.22059 0.22872 0.28010 0.28430 0.30135 Eigenvalues --- 0.36715 0.37109 0.37212 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37236 0.37280 Eigenvalues --- 0.51957 0.620581000.000001000.000001000.00000 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=-4.81561153D-07. Quartic linear search produced a step of -0.05955. Iteration 1 RMS(Cart)= 0.00129170 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02824 -0.00001 0.00000 -0.00003 -0.00003 2.02821 R2 2.03068 0.00000 -0.00001 0.00002 0.00001 2.03069 R3 2.48628 -0.00005 -0.00012 0.00014 0.00002 2.48630 R4 2.03489 0.00001 -0.00001 0.00004 0.00003 2.03492 R5 2.85044 -0.00006 -0.00004 -0.00012 -0.00015 2.85028 R6 2.05026 0.00001 -0.00001 0.00003 0.00002 2.05028 R7 2.05419 -0.00007 0.00000 -0.00017 -0.00017 2.05402 R8 2.93058 0.00000 0.00010 -0.00017 -0.00007 2.93051 R9 2.05034 -0.00003 -0.00001 -0.00007 -0.00008 2.05026 R10 2.05413 -0.00002 0.00002 -0.00010 -0.00007 2.05406 R11 2.85022 0.00003 0.00001 0.00008 0.00009 2.85031 R12 2.03493 -0.00001 -0.00001 0.00000 -0.00001 2.03492 R13 2.48601 0.00017 0.00006 0.00018 0.00023 2.48625 R14 2.02826 -0.00002 0.00001 -0.00006 -0.00005 2.02821 R15 2.03073 -0.00002 0.00000 -0.00004 -0.00004 2.03069 A1 2.02977 0.00001 0.00002 0.00000 0.00002 2.02978 A2 2.12655 -0.00001 0.00000 -0.00008 -0.00008 2.12647 A3 2.12686 0.00001 -0.00002 0.00008 0.00007 2.12693 A4 2.08921 0.00002 -0.00002 0.00010 0.00009 2.08929 A5 2.18136 -0.00004 0.00000 -0.00016 -0.00017 2.18120 A6 2.01262 0.00002 0.00002 0.00006 0.00008 2.01269 A7 1.91928 0.00001 -0.00005 0.00045 0.00040 1.91968 A8 1.90794 -0.00004 -0.00006 -0.00043 -0.00049 1.90745 A9 1.95538 0.00002 0.00004 0.00002 0.00006 1.95543 A10 1.87557 0.00000 -0.00005 0.00008 0.00003 1.87559 A11 1.91175 0.00001 0.00006 0.00027 0.00033 1.91207 A12 1.89201 -0.00001 0.00006 -0.00039 -0.00033 1.89168 A13 1.91202 0.00002 0.00001 0.00002 0.00003 1.91205 A14 1.89198 -0.00003 0.00002 -0.00027 -0.00025 1.89173 A15 1.95567 -0.00003 0.00004 -0.00017 -0.00013 1.95554 A16 1.87560 -0.00001 -0.00006 0.00001 -0.00005 1.87555 A17 1.91949 0.00000 -0.00010 0.00020 0.00011 1.91959 A18 1.90715 0.00004 0.00008 0.00021 0.00029 1.90744 A19 2.01289 -0.00004 -0.00005 -0.00012 -0.00017 2.01272 A20 2.18111 0.00003 0.00005 0.00005 0.00010 2.18121 A21 2.08919 0.00001 0.00000 0.00006 0.00007 2.08926 A22 2.12651 0.00000 0.00003 -0.00006 -0.00003 2.12648 A23 2.12686 0.00001 0.00000 0.00005 0.00005 2.12691 A24 2.02981 -0.00001 -0.00003 0.00001 -0.00002 2.02978 D1 -0.00260 0.00002 0.00013 0.00065 0.00079 -0.00182 D2 3.13878 0.00001 -0.00019 0.00034 0.00015 3.13893 D3 3.13514 0.00007 0.00037 0.00182 0.00219 3.13733 D4 -0.00666 0.00005 0.00005 0.00151 0.00155 -0.00511 D5 0.03063 -0.00001 0.00010 0.00150 0.00160 0.03223 D6 -2.02455 0.00001 0.00023 0.00140 0.00163 -2.02292 D7 2.16102 0.00003 0.00017 0.00217 0.00234 2.16336 D8 -3.11117 -0.00002 -0.00021 0.00120 0.00099 -3.11018 D9 1.11684 0.00000 -0.00008 0.00109 0.00101 1.11786 D10 -0.98077 0.00002 -0.00014 0.00186 0.00172 -0.97905 D11 1.01569 -0.00002 -0.00025 -0.00019 -0.00044 1.01525 D12 3.05748 -0.00004 -0.00030 -0.00032 -0.00062 3.05686 D13 -1.11965 -0.00002 -0.00017 -0.00034 -0.00051 -1.12016 D14 -3.13281 0.00001 -0.00025 0.00058 0.00034 -3.13247 D15 -1.09101 0.00000 -0.00030 0.00045 0.00015 -1.09086 D16 1.01504 0.00002 -0.00016 0.00043 0.00026 1.01530 D17 -1.09118 0.00002 -0.00024 0.00060 0.00036 -1.09082 D18 0.95061 0.00000 -0.00029 0.00047 0.00018 0.95079 D19 3.05666 0.00002 -0.00016 0.00045 0.00029 3.05695 D20 -0.97798 0.00000 -0.00007 -0.00092 -0.00099 -0.97897 D21 2.16441 0.00001 0.00040 -0.00137 -0.00097 2.16344 D22 -3.10907 0.00000 -0.00005 -0.00097 -0.00102 -3.11008 D23 0.03333 0.00000 0.00042 -0.00142 -0.00101 0.03232 D24 1.11925 -0.00002 0.00004 -0.00123 -0.00119 1.11806 D25 -2.02154 -0.00001 0.00050 -0.00168 -0.00118 -2.02272 D26 3.13862 0.00000 -0.00050 0.00075 0.00025 3.13887 D27 -0.00617 0.00001 -0.00002 0.00032 0.00030 -0.00587 D28 -0.00214 0.00000 -0.00002 0.00028 0.00026 -0.00188 D29 3.13625 0.00001 0.00046 -0.00015 0.00031 3.13657 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.005489 0.001800 NO RMS Displacement 0.001292 0.001200 NO Predicted change in Energy=-2.769917D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.402760 -2.600305 0.995829 2 1 0 -3.912275 -3.553835 0.949587 3 1 0 -5.038850 -2.432831 1.845593 4 6 0 -4.232353 -1.686290 0.064924 5 1 0 -3.583573 -1.889568 -0.770143 6 6 0 -4.887172 -0.327564 0.057218 7 1 0 -5.493335 -0.202920 0.948384 8 1 0 -5.549912 -0.253255 -0.801089 9 6 0 -3.846783 0.819291 -0.027419 10 1 0 -3.246731 0.699796 -0.923399 11 1 0 -4.381500 1.761455 -0.116241 12 6 0 -2.954814 0.865313 1.188025 13 1 0 -3.466328 0.952110 2.131628 14 6 0 -1.640636 0.808624 1.161613 15 1 0 -1.054060 0.848139 2.059556 16 1 0 -1.095176 0.717350 0.240257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073282 0.000000 3 H 1.074596 1.824458 0.000000 4 C 1.315692 2.091125 2.092497 0.000000 5 H 2.072407 2.415636 3.042210 1.076835 0.000000 6 C 2.506192 3.486484 2.766486 1.508305 2.196304 7 H 2.634209 3.705183 2.446230 2.137981 3.073322 8 H 3.170728 4.079283 3.466506 2.130617 2.558313 9 C 3.612448 4.481413 3.937702 2.536755 2.821141 10 H 3.988797 4.695146 4.548885 2.764351 2.615675 11 H 4.501344 5.441366 4.676851 3.455721 3.793974 12 C 3.760849 4.527963 3.956432 3.066616 3.437896 13 H 3.845334 4.679704 3.743323 3.437908 4.063145 14 C 4.390628 4.923043 4.745811 3.760894 3.845378 15 H 4.923116 5.364587 5.166149 4.528072 4.679816 16 H 4.745295 5.165482 5.296537 3.956021 3.742866 6 7 8 9 10 6 C 0.000000 7 H 1.084964 0.000000 8 H 1.086939 1.751111 0.000000 9 C 1.550758 2.169849 2.156286 0.000000 10 H 2.169821 3.060342 2.495578 1.084951 0.000000 11 H 2.156337 2.495671 2.427604 1.086961 1.751092 12 C 2.536865 2.764532 3.455764 1.508321 2.137925 13 H 2.821265 2.615897 3.794081 2.196331 3.073283 14 C 3.612563 3.988982 4.501359 2.506192 2.634134 15 H 4.481561 4.695380 5.441420 3.486488 3.705109 16 H 3.937586 4.548861 4.676660 2.766474 2.446138 11 12 13 14 15 11 H 0.000000 12 C 2.130637 0.000000 13 H 2.558416 1.076831 0.000000 14 C 3.170668 1.315666 2.072358 0.000000 15 H 4.079228 2.091107 2.415583 1.073282 0.000000 16 H 3.466579 2.092465 3.042163 1.074595 1.824458 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 2.186909 -0.985921 -0.191286 2 1 0 2.665162 -1.810716 0.301583 3 1 0 2.332954 -0.916547 -1.253649 4 6 0 1.459952 -0.110010 0.468533 5 1 0 1.333401 -0.215100 1.532730 6 6 0 0.760710 1.074486 -0.150346 7 1 0 0.918701 1.079207 -1.223735 8 1 0 1.188567 1.991542 0.246370 9 6 0 -0.760615 1.074460 0.150353 10 1 0 -0.918577 1.079067 1.223734 11 1 0 -1.188534 1.991572 -0.246225 12 6 0 -1.459986 -0.109976 -0.468535 13 1 0 -1.333455 -0.215100 -1.532727 14 6 0 -2.187023 -0.985804 0.191253 15 1 0 -2.665404 -1.810517 -0.301630 16 1 0 -2.332496 -0.916811 1.253718 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7455239 2.1862137 1.7837308 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 218.7350708423 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) = -231.691666991 A.U. after 8 cycles Convg = 0.7924D-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 -0.000025756 0.000008178 -0.000055135 2 1 0.000001992 -0.000002429 -0.000001016 3 1 0.000028765 0.000016552 0.000011006 4 6 -0.000017545 -0.000035953 0.000053044 5 1 0.000009717 0.000008633 0.000017635 6 6 -0.000004835 -0.000020064 -0.000017916 7 1 0.000013230 -0.000009421 -0.000011756 8 1 -0.000019144 0.000001702 -0.000006574 9 6 0.000007869 0.000035201 0.000020123 10 1 -0.000001262 -0.000000909 0.000007832 11 1 0.000001940 0.000002719 -0.000004725 12 6 0.000017510 0.000000360 -0.000010422 13 1 -0.000001153 -0.000000250 -0.000006478 14 6 -0.000007713 -0.000013188 0.000000375 15 1 0.000000465 0.000003925 0.000002561 16 1 -0.000004080 0.000004945 0.000001444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055135 RMS 0.000017090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048085 RMS 0.000010608 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 4 5 6 7 8 Trust test= 7.03D-01 RLast= 5.73D-03 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00216 0.00237 0.00254 0.01269 0.01660 Eigenvalues --- 0.02655 0.03330 0.03561 0.04121 0.04439 Eigenvalues --- 0.04637 0.05265 0.05356 0.09062 0.09588 Eigenvalues --- 0.12651 0.12889 0.15365 0.15934 0.16000 Eigenvalues --- 0.16002 0.16032 0.16115 0.20692 0.21383 Eigenvalues --- 0.22160 0.22834 0.28010 0.28589 0.30287 Eigenvalues --- 0.36432 0.37045 0.37209 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37268 0.37692 Eigenvalues --- 0.52797 0.611831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.06957714D-08. Quartic linear search produced a step of -0.22899. Iteration 1 RMS(Cart)= 0.00028821 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02821 0.00000 0.00001 0.00000 0.00001 2.02821 R2 2.03069 -0.00001 0.00000 -0.00001 -0.00001 2.03068 R3 2.48630 -0.00005 0.00000 -0.00008 -0.00008 2.48622 R4 2.03492 -0.00001 -0.00001 -0.00001 -0.00002 2.03491 R5 2.85028 0.00000 0.00004 -0.00004 -0.00001 2.85028 R6 2.05028 -0.00002 -0.00001 -0.00003 -0.00003 2.05025 R7 2.05402 0.00002 0.00004 -0.00001 0.00003 2.05405 R8 2.93051 0.00003 0.00002 0.00008 0.00010 2.93061 R9 2.05026 -0.00001 0.00002 -0.00004 -0.00002 2.05024 R10 2.05406 0.00000 0.00002 -0.00002 0.00000 2.05406 R11 2.85031 -0.00001 -0.00002 0.00000 -0.00002 2.85029 R12 2.03492 -0.00001 0.00000 -0.00001 -0.00001 2.03491 R13 2.48625 -0.00001 -0.00005 0.00005 0.00000 2.48625 R14 2.02821 0.00000 0.00001 -0.00001 0.00000 2.02821 R15 2.03069 0.00000 0.00001 -0.00002 -0.00001 2.03068 A1 2.02978 0.00000 0.00000 0.00002 0.00002 2.02980 A2 2.12647 0.00000 0.00002 -0.00001 0.00000 2.12648 A3 2.12693 -0.00001 -0.00001 -0.00001 -0.00003 2.12690 A4 2.08929 -0.00001 -0.00002 0.00000 -0.00002 2.08927 A5 2.18120 0.00001 0.00004 0.00000 0.00004 2.18124 A6 2.01269 -0.00001 -0.00002 0.00000 -0.00002 2.01268 A7 1.91968 -0.00001 -0.00009 -0.00002 -0.00011 1.91956 A8 1.90745 0.00000 0.00011 -0.00008 0.00004 1.90749 A9 1.95543 0.00002 -0.00001 0.00009 0.00008 1.95551 A10 1.87559 0.00000 -0.00001 -0.00003 -0.00004 1.87555 A11 1.91207 0.00000 -0.00007 0.00003 -0.00004 1.91203 A12 1.89168 0.00000 0.00008 0.00001 0.00008 1.89176 A13 1.91205 0.00000 -0.00001 -0.00003 -0.00004 1.91201 A14 1.89173 0.00000 0.00006 -0.00002 0.00004 1.89177 A15 1.95554 0.00000 0.00003 -0.00006 -0.00003 1.95552 A16 1.87555 0.00000 0.00001 -0.00002 -0.00001 1.87554 A17 1.91959 0.00000 -0.00002 -0.00003 -0.00005 1.91954 A18 1.90744 0.00000 -0.00007 0.00016 0.00009 1.90753 A19 2.01272 -0.00001 0.00004 -0.00009 -0.00005 2.01267 A20 2.18121 0.00001 -0.00002 0.00007 0.00005 2.18125 A21 2.08926 0.00000 -0.00002 0.00002 0.00001 2.08926 A22 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A23 2.12691 0.00000 -0.00001 0.00000 -0.00001 2.12691 A24 2.02978 0.00000 0.00001 0.00000 0.00001 2.02979 D1 -0.00182 0.00000 -0.00018 0.00013 -0.00005 -0.00187 D2 3.13893 0.00000 -0.00003 0.00013 0.00010 3.13903 D3 3.13733 -0.00003 -0.00050 -0.00029 -0.00079 3.13654 D4 -0.00511 -0.00003 -0.00036 -0.00029 -0.00064 -0.00575 D5 0.03223 0.00000 -0.00037 0.00015 -0.00022 0.03201 D6 -2.02292 0.00000 -0.00037 0.00025 -0.00012 -2.02304 D7 2.16336 -0.00001 -0.00053 0.00024 -0.00030 2.16306 D8 -3.11018 0.00000 -0.00023 0.00015 -0.00007 -3.11025 D9 1.11786 0.00001 -0.00023 0.00025 0.00002 1.11788 D10 -0.97905 0.00000 -0.00039 0.00024 -0.00016 -0.97921 D11 1.01525 0.00001 0.00010 0.00008 0.00018 1.01543 D12 3.05686 0.00001 0.00014 0.00003 0.00017 3.05703 D13 -1.12016 0.00001 0.00012 0.00017 0.00029 -1.11987 D14 -3.13247 0.00000 -0.00008 0.00013 0.00005 -3.13242 D15 -1.09086 0.00000 -0.00004 0.00008 0.00004 -1.09081 D16 1.01530 0.00000 -0.00006 0.00023 0.00017 1.01547 D17 -1.09082 -0.00001 -0.00008 0.00011 0.00003 -1.09079 D18 0.95079 -0.00001 -0.00004 0.00006 0.00002 0.95081 D19 3.05695 0.00000 -0.00007 0.00021 0.00014 3.05709 D20 -0.97897 0.00000 0.00023 -0.00052 -0.00029 -0.97926 D21 2.16344 0.00000 0.00022 -0.00055 -0.00033 2.16310 D22 -3.11008 0.00000 0.00023 -0.00042 -0.00019 -3.11027 D23 0.03232 0.00000 0.00023 -0.00046 -0.00023 0.03209 D24 1.11806 0.00000 0.00027 -0.00047 -0.00019 1.11787 D25 -2.02272 0.00000 0.00027 -0.00051 -0.00024 -2.02296 D26 3.13887 0.00000 -0.00006 0.00001 -0.00005 3.13882 D27 -0.00587 0.00000 -0.00007 0.00023 0.00016 -0.00571 D28 -0.00188 0.00000 -0.00006 -0.00003 -0.00009 -0.00197 D29 3.13657 0.00000 -0.00007 0.00019 0.00012 3.13668 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001213 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-3.417992D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.085 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.085 -DE/DX = 0.0 ! ! R10 R(9,11) 1.087 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3157 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2981 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8379 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8639 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7078 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9733 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3189 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9894 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.2888 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.038 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4636 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.5538 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3853 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.5523 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.388 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.0445 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4612 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9845 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.288 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3203 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.974 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7057 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8384 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8632 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2981 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.104 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.8473 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.756 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.2926 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 1.8465 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -115.9049 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 123.9512 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -178.2002 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 64.0484 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -56.0955 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.1696 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 175.1453 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -64.1807 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -179.4772 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.5016 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.1724 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -62.4994 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 54.4763 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 175.1502 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -56.0907 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 123.9558 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -178.1946 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 1.8518 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 64.0602 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -115.8934 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.8439 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -0.3364 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.1078 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.7119 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.402760 -2.600305 0.995829 2 1 0 -3.912275 -3.553835 0.949587 3 1 0 -5.038850 -2.432831 1.845593 4 6 0 -4.232353 -1.686290 0.064924 5 1 0 -3.583573 -1.889568 -0.770143 6 6 0 -4.887172 -0.327564 0.057218 7 1 0 -5.493335 -0.202920 0.948384 8 1 0 -5.549912 -0.253255 -0.801089 9 6 0 -3.846783 0.819291 -0.027419 10 1 0 -3.246731 0.699796 -0.923399 11 1 0 -4.381500 1.761455 -0.116241 12 6 0 -2.954814 0.865313 1.188025 13 1 0 -3.466328 0.952110 2.131628 14 6 0 -1.640636 0.808624 1.161613 15 1 0 -1.054060 0.848139 2.059556 16 1 0 -1.095176 0.717350 0.240257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073282 0.000000 3 H 1.074596 1.824458 0.000000 4 C 1.315692 2.091125 2.092497 0.000000 5 H 2.072407 2.415636 3.042210 1.076835 0.000000 6 C 2.506192 3.486484 2.766486 1.508305 2.196304 7 H 2.634209 3.705183 2.446230 2.137981 3.073322 8 H 3.170728 4.079283 3.466506 2.130617 2.558313 9 C 3.612448 4.481413 3.937702 2.536755 2.821141 10 H 3.988797 4.695146 4.548885 2.764351 2.615675 11 H 4.501344 5.441366 4.676851 3.455721 3.793974 12 C 3.760849 4.527963 3.956432 3.066616 3.437896 13 H 3.845334 4.679704 3.743323 3.437908 4.063145 14 C 4.390628 4.923043 4.745811 3.760894 3.845378 15 H 4.923116 5.364587 5.166149 4.528072 4.679816 16 H 4.745295 5.165482 5.296537 3.956021 3.742866 6 7 8 9 10 6 C 0.000000 7 H 1.084964 0.000000 8 H 1.086939 1.751111 0.000000 9 C 1.550758 2.169849 2.156286 0.000000 10 H 2.169821 3.060342 2.495578 1.084951 0.000000 11 H 2.156337 2.495671 2.427604 1.086961 1.751092 12 C 2.536865 2.764532 3.455764 1.508321 2.137925 13 H 2.821265 2.615897 3.794081 2.196331 3.073283 14 C 3.612563 3.988982 4.501359 2.506192 2.634134 15 H 4.481561 4.695380 5.441420 3.486488 3.705109 16 H 3.937586 4.548861 4.676660 2.766474 2.446138 11 12 13 14 15 11 H 0.000000 12 C 2.130637 0.000000 13 H 2.558416 1.076831 0.000000 14 C 3.170668 1.315666 2.072358 0.000000 15 H 4.079228 2.091107 2.415583 1.073282 0.000000 16 H 3.466579 2.092465 3.042163 1.074595 1.824458 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 2.186909 -0.985921 -0.191286 2 1 0 2.665162 -1.810716 0.301583 3 1 0 2.332954 -0.916547 -1.253649 4 6 0 1.459952 -0.110010 0.468533 5 1 0 1.333401 -0.215100 1.532730 6 6 0 0.760710 1.074486 -0.150346 7 1 0 0.918701 1.079207 -1.223735 8 1 0 1.188567 1.991542 0.246370 9 6 0 -0.760615 1.074460 0.150353 10 1 0 -0.918577 1.079067 1.223734 11 1 0 -1.188534 1.991572 -0.246225 12 6 0 -1.459986 -0.109976 -0.468535 13 1 0 -1.333455 -0.215100 -1.532727 14 6 0 -2.187023 -0.985804 0.191253 15 1 0 -2.665404 -1.810517 -0.301630 16 1 0 -2.332496 -0.916811 1.253718 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7455239 2.1862137 1.7837308 ********************************************************************** 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 -- -11.16997 -11.16968 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86485 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64665 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59899 -0.55352 -0.52382 -0.49999 -0.47376 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35781 Alpha virt. eigenvalues -- 0.19003 0.19676 0.28444 0.28763 0.30651 Alpha virt. eigenvalues -- 0.32442 0.33117 0.35709 0.36484 0.37661 Alpha virt. eigenvalues -- 0.38333 0.38904 0.44021 0.50065 0.52803 Alpha virt. eigenvalues -- 0.59279 0.61876 0.84681 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94783 1.01703 1.02381 1.05186 Alpha virt. eigenvalues -- 1.08796 1.09197 1.12180 1.12276 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27925 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35058 1.37256 1.40326 1.40429 1.44115 Alpha virt. eigenvalues -- 1.46235 1.48704 1.62137 1.62821 1.65846 Alpha virt. eigenvalues -- 1.72969 1.76957 1.97846 2.18680 2.25560 Alpha virt. eigenvalues -- 2.49057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187649 0.396369 0.399976 0.549017 -0.040195 -0.078349 2 H 0.396369 0.467194 -0.021820 -0.051144 -0.002164 0.002631 3 H 0.399976 -0.021820 0.472002 -0.055062 0.002327 -0.001964 4 C 0.549017 -0.051144 -0.055062 5.266754 0.398150 0.267066 5 H -0.040195 -0.002164 0.002327 0.398150 0.461006 -0.041262 6 C -0.078349 0.002631 -0.001964 0.267066 -0.041262 5.458691 7 H 0.001954 0.000056 0.002357 -0.050509 0.002266 0.391230 8 H 0.000533 -0.000064 0.000080 -0.048826 -0.000152 0.387696 9 C 0.000848 -0.000071 0.000001 -0.090325 -0.000406 0.248403 10 H 0.000081 0.000001 0.000004 -0.001258 0.001946 -0.041199 11 H -0.000049 0.000001 0.000000 0.003924 -0.000024 -0.045035 12 C 0.000696 0.000006 0.000027 0.001766 0.000186 -0.090297 13 H 0.000060 0.000001 0.000028 0.000186 0.000019 -0.000404 14 C -0.000064 0.000004 0.000000 0.000695 0.000060 0.000849 15 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 16 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 7 8 9 10 11 12 1 C 0.001954 0.000533 0.000848 0.000081 -0.000049 0.000696 2 H 0.000056 -0.000064 -0.000071 0.000001 0.000001 0.000006 3 H 0.002357 0.000080 0.000001 0.000004 0.000000 0.000027 4 C -0.050509 -0.048826 -0.090325 -0.001258 0.003924 0.001766 5 H 0.002266 -0.000152 -0.000406 0.001946 -0.000024 0.000186 6 C 0.391230 0.387696 0.248403 -0.041199 -0.045035 -0.090297 7 H 0.500976 -0.023217 -0.041197 0.002908 -0.001294 -0.001257 8 H -0.023217 0.503828 -0.045041 -0.001294 -0.001410 0.003924 9 C -0.041197 -0.045041 5.458689 0.391227 0.387702 0.267073 10 H 0.002908 -0.001294 0.391227 0.500995 -0.023222 -0.050520 11 H -0.001294 -0.001410 0.387702 -0.023222 0.503824 -0.048823 12 C -0.001257 0.003924 0.267073 -0.050520 -0.048823 5.266731 13 H 0.001945 -0.000024 -0.041258 0.002267 -0.000153 0.398151 14 C 0.000080 -0.000049 -0.078348 0.001955 0.000532 0.549011 15 H 0.000001 0.000001 0.002631 0.000056 -0.000064 -0.051145 16 H 0.000004 0.000000 -0.001964 0.002358 0.000080 -0.055065 13 14 15 16 1 C 0.000060 -0.000064 0.000004 0.000000 2 H 0.000001 0.000004 0.000000 0.000000 3 H 0.000028 0.000000 0.000000 0.000000 4 C 0.000186 0.000695 0.000006 0.000027 5 H 0.000019 0.000060 0.000001 0.000028 6 C -0.000404 0.000849 -0.000071 0.000001 7 H 0.001945 0.000080 0.000001 0.000004 8 H -0.000024 -0.000049 0.000001 0.000000 9 C -0.041258 -0.078348 0.002631 -0.001964 10 H 0.002267 0.001955 0.000056 0.002358 11 H -0.000153 0.000532 -0.000064 0.000080 12 C 0.398151 0.549011 -0.051145 -0.055065 13 H 0.461012 -0.040203 -0.002165 0.002328 14 C -0.040203 5.187661 0.396372 0.399977 15 H -0.002165 0.396372 0.467191 -0.021819 16 H 0.002328 0.399977 -0.021819 0.472005 Mulliken atomic charges: 1 1 C -0.418529 2 H 0.209001 3 H 0.202044 4 C -0.190467 5 H 0.218214 6 C -0.457985 7 H 0.213697 8 H 0.224017 9 C -0.457964 10 H 0.213698 11 H 0.224013 12 C -0.190463 13 H 0.218211 14 C -0.418532 15 H 0.209002 16 H 0.202041 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007484 2 H 0.000000 3 H 0.000000 4 C 0.027747 5 H 0.000000 6 C -0.020270 7 H 0.000000 8 H 0.000000 9 C -0.020253 10 H 0.000000 11 H 0.000000 12 C 0.027749 13 H 0.000000 14 C -0.007489 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 735.8774 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.3808 Z= 0.0001 Tot= 0.3808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7327 YY= -38.3922 ZZ= -36.3678 XY= 0.0005 XZ= -0.6203 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9018 YY= 0.4387 ZZ= 2.4631 XY= 0.0005 XZ= -0.6203 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0058 YYY= 1.2406 ZZZ= 0.0005 XYY= -0.0004 XXY= -8.2198 XXZ= -0.0033 XZZ= 0.0008 YZZ= -0.8661 YYZ= 0.0011 XYZ= -0.3109 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2645 YYYY= -250.2633 ZZZZ= -92.9466 XXXY= 0.0025 XXXZ= -8.4695 YYYX= -0.0005 YYYZ= -0.0017 ZZZX= -3.2512 ZZZY= -0.0015 XXYY= -136.6817 XXZZ= -121.0406 YYZZ= -59.6646 XXYZ= 0.0011 YYXZ= 3.8738 ZZXY= 0.0019 N-N= 2.187350708423D+02 E-N=-9.757210872247D+02 KE= 2.312791912811D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|16-Mar-2011|0||# opt hf/3-21g geom=connectivity||Gauche3_OPT1||0,1|C,-4.4027595615,-2.6003046482,0. 9958291459|H,-3.912274535,-3.553834645,0.9495865329|H,-5.0388499086,-2 .4328312547,1.8455930197|C,-4.2323532859,-1.6862895615,0.0649238454|H, -3.5835731017,-1.8895676772,-0.7701431673|C,-4.8871721808,-0.327563779 9,0.0572179763|H,-5.4933346431,-0.2029203729,0.9483843725|H,-5.5499123 929,-0.2532550982,-0.8010888483|C,-3.8467826795,0.8192911318,-0.027419 4769|H,-3.2467313636,0.6997959601,-0.9233986413|H,-4.3815003224,1.7614 548017,-0.1162409481|C,-2.9548143142,0.8653126542,1.1880252613|H,-3.46 6328148,0.9521098276,2.1316276315|C,-1.6406355486,0.808624424,1.161613 2477|H,-1.0540598192,0.8481390469,2.0595563828|H,-1.0951763351,0.71734 9721,0.2402572058||Version=IA32W-G03RevE.01|State=1-A|HF=-231.691667|R MSD=7.924e-009|RMSF=1.709e-005|Thermal=0.|Dipole=-0.0978903,0.0828763, -0.0773991|PG=C01 [X(C6H10)]||@ EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 16 13:12:17 2011.