Entering Link 1 = C:\G09W\l1.exe PID= 2320. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 08-Feb-2012 ****************************************** %mem=500MB %chk=\\icfs16.cc.ic.ac.uk\ja2209\COMPLABS\Module3\CopeProducts\HF321G\cope_prod_ gau_2_ja2209.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=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=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.37117 0.94429 -2.00515 H 3.90433 0.01658 -2.00515 H 3.90797 1.86774 -2.06825 C 2.01834 0.95369 -1.92551 H 1.48154 0.03024 -1.86242 C 1.25099 2.28889 -1.92551 H 1.94791 3.1008 -1.92551 H 0.63594 2.34679 -2.79916 C 0.36578 2.37222 -0.66811 H 0.10982 3.39383 -0.47918 H -0.5273 1.80342 -0.82231 C 1.13433 1.80384 0.53932 H 2.08793 2.21072 0.80388 C 0.60702 0.79011 1.26792 H -0.34617 0.37915 1.00821 H 1.14571 0.39934 2.10578 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) 109.4713 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4713 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) -3.9 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 116.1 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -123.9 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 176.1 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -63.9 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 56.1 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 160.1151 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -79.8849 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 40.1151 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 40.1152 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 160.1152 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -79.8848 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -79.8849 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 40.1151 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 160.1151 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 56.1 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -123.9 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -63.9 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 116.1 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 176.1 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -3.9 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.371169 0.944286 -2.005152 2 1 0 3.904332 0.016581 -2.005152 3 1 0 3.907972 1.867736 -2.068249 4 6 0 2.018343 0.953688 -1.925512 5 1 0 1.481540 0.030238 -1.862416 6 6 0 1.250986 2.288890 -1.925512 7 1 0 1.947914 3.100796 -1.925510 8 1 0 0.635942 2.346789 -2.799164 9 6 0 0.365779 2.372221 -0.668109 10 1 0 0.109818 3.393833 -0.479182 11 1 0 -0.527299 1.803420 -0.822311 12 6 0 1.134327 1.803841 0.539318 13 1 0 2.087930 2.210716 0.803881 14 6 0 0.607016 0.790113 1.267922 15 1 0 -0.346167 0.379150 1.008209 16 1 0 1.145709 0.399343 2.105782 --------------------------------------------------------------------- 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 2.585060 3.653259 2.320052 2.148263 3.106415 8 H 3.174734 4.091785 3.386726 2.148263 2.637981 9 C 3.585952 4.456241 3.842139 2.514810 2.855902 10 H 4.354914 5.304032 4.390909 3.418866 3.886994 11 H 4.163565 4.922526 4.607399 2.901619 2.874269 12 C 3.495229 4.164320 3.807439 2.753113 3.005753 13 H 3.337846 4.000527 3.417502 3.005753 3.497332 14 C 4.286878 4.709954 4.815353 3.495229 3.337846 15 H 4.818538 5.222887 5.456939 3.811525 3.420926 16 H 4.706316 4.965510 5.216206 4.161745 3.999452 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.357187 2.599119 1.070000 0.000000 11 H 2.148263 3.004482 2.357187 1.070000 1.747303 12 C 2.514810 2.901619 3.418866 1.540000 2.148263 13 H 2.855902 2.874270 3.886994 2.271265 2.637981 14 C 3.585952 4.163565 4.354914 2.511867 3.174734 15 H 3.847691 4.612686 4.396844 2.699859 3.392428 16 H 4.453403 4.918607 5.301972 3.492135 4.089264 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.106415 1.070000 0.000000 14 C 2.585060 1.355200 2.103938 0.000000 15 H 2.326404 2.107479 3.053066 1.070000 0.000000 16 H 3.652960 2.103938 2.421527 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -2.133017 -0.952598 -0.209961 2 1 0 -2.479887 -1.900216 0.145850 3 1 0 -2.469445 -0.582617 -1.155915 4 6 0 -1.269054 -0.219389 0.533370 5 1 0 -0.932627 -0.589370 1.479324 6 6 0 -0.769821 1.144473 0.021268 7 1 0 -1.153841 1.318512 -0.962164 8 1 0 -1.108522 1.917948 0.678473 9 6 0 0.769591 1.144622 -0.021309 10 1 0 1.108137 1.918030 -0.678673 11 1 0 1.153575 1.318941 0.962087 12 6 0 1.269097 -0.219245 -0.533129 13 1 0 0.932743 -0.589488 -1.479008 14 6 0 2.133207 -0.952128 0.210352 15 1 0 2.473081 -0.587120 1.157006 16 1 0 2.476770 -1.899034 -0.150525 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5090849 2.3892955 1.8880587 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 220.1143255739 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.680775138 A.U. after 11 cycles Convg = 0.5166D-08 -V/T = 2.0024 ********************************************************************** 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 -- -11.17594 -11.17519 -11.16622 -11.16602 -11.15607 Alpha occ. eigenvalues -- -11.15605 -1.09613 -1.03348 -0.97124 -0.85722 Alpha occ. eigenvalues -- -0.76573 -0.75331 -0.64143 -0.63863 -0.59724 Alpha occ. eigenvalues -- -0.59321 -0.54666 -0.53577 -0.49161 -0.48626 Alpha occ. eigenvalues -- -0.46084 -0.35867 -0.34076 Alpha virt. eigenvalues -- 0.17549 0.20245 0.28158 0.29123 0.30745 Alpha virt. eigenvalues -- 0.31864 0.33035 0.34206 0.36423 0.38559 Alpha virt. eigenvalues -- 0.39511 0.40119 0.44974 0.47018 0.52748 Alpha virt. eigenvalues -- 0.57039 0.58935 0.84512 0.92586 0.93756 Alpha virt. eigenvalues -- 0.96708 0.96879 1.01503 1.02648 1.02682 Alpha virt. eigenvalues -- 1.09388 1.09595 1.10080 1.10681 1.16652 Alpha virt. eigenvalues -- 1.17640 1.20058 1.29485 1.30596 1.35249 Alpha virt. eigenvalues -- 1.35743 1.38755 1.39945 1.40593 1.44124 Alpha virt. eigenvalues -- 1.45472 1.47431 1.54148 1.62065 1.67862 Alpha virt. eigenvalues -- 1.76926 1.79878 1.96337 2.16917 2.29926 Alpha virt. eigenvalues -- 2.56163 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.212942 0.394110 0.399967 0.537305 -0.037807 -0.083122 2 H 0.394110 0.465752 -0.019226 -0.051042 -0.001227 0.002668 3 H 0.399967 -0.019226 0.468392 -0.054623 0.001999 -0.001920 4 C 0.537305 -0.051042 -0.054623 5.290012 0.396881 0.283258 5 H -0.037807 -0.001227 0.001999 0.396881 0.441198 -0.032835 6 C -0.083122 0.002668 -0.001920 0.283258 -0.032835 5.460719 7 H 0.001077 0.000095 0.002287 -0.047840 0.001734 0.394445 8 H 0.000887 -0.000061 0.000092 -0.046541 0.000141 0.388032 9 C 0.000925 -0.000085 0.000032 -0.091215 -0.000019 0.223774 10 H -0.000072 0.000001 -0.000001 0.004143 0.000003 -0.045178 11 H -0.000006 0.000002 0.000000 0.000812 0.000748 -0.043807 12 C 0.000064 0.000024 0.000028 -0.015982 0.000638 -0.091185 13 H 0.000627 0.000011 0.000046 0.000641 0.000071 -0.000015 14 C -0.000203 0.000004 -0.000001 0.000063 0.000627 0.000917 15 H -0.000001 0.000000 0.000000 0.000028 0.000046 0.000031 16 H 0.000004 0.000000 0.000000 0.000024 0.000011 -0.000086 7 8 9 10 11 12 1 C 0.001077 0.000887 0.000925 -0.000072 -0.000006 0.000064 2 H 0.000095 -0.000061 -0.000085 0.000001 0.000002 0.000024 3 H 0.002287 0.000092 0.000032 -0.000001 0.000000 0.000028 4 C -0.047840 -0.046541 -0.091215 0.004143 0.000812 -0.015982 5 H 0.001734 0.000141 -0.000019 0.000003 0.000748 0.000638 6 C 0.394445 0.388032 0.223774 -0.045178 -0.043807 -0.091185 7 H 0.491285 -0.021247 -0.043798 -0.003004 0.002944 0.000813 8 H -0.021247 0.494697 -0.045186 0.000033 -0.003003 0.004142 9 C -0.043798 -0.045186 5.461150 0.388013 0.394484 0.282815 10 H -0.003004 0.000033 0.388013 0.494736 -0.021253 -0.046518 11 H 0.002944 -0.003003 0.394484 -0.021253 0.491237 -0.047802 12 C 0.000813 0.004142 0.282815 -0.046518 -0.047802 5.289601 13 H 0.000748 0.000003 -0.032859 0.000142 0.001733 0.397093 14 C -0.000006 -0.000072 -0.083068 0.000882 0.001063 0.537563 15 H 0.000000 -0.000001 -0.001885 0.000090 0.002249 -0.053855 16 H 0.000002 0.000001 0.002705 -0.000062 0.000095 -0.051699 13 14 15 16 1 C 0.000627 -0.000203 -0.000001 0.000004 2 H 0.000011 0.000004 0.000000 0.000000 3 H 0.000046 -0.000001 0.000000 0.000000 4 C 0.000641 0.000063 0.000028 0.000024 5 H 0.000071 0.000627 0.000046 0.000011 6 C -0.000015 0.000917 0.000031 -0.000086 7 H 0.000748 -0.000006 0.000000 0.000002 8 H 0.000003 -0.000072 -0.000001 0.000001 9 C -0.032859 -0.083068 -0.001885 0.002705 10 H 0.000142 0.000882 0.000090 -0.000062 11 H 0.001733 0.001063 0.002249 0.000095 12 C 0.397093 0.537563 -0.053855 -0.051699 13 H 0.440977 -0.037847 0.001973 -0.001263 14 C -0.037847 5.212885 0.399818 0.394196 15 H 0.001973 0.399818 0.467464 -0.019236 16 H -0.001263 0.394196 -0.019236 0.466636 Mulliken atomic charges: 1 1 C -0.426697 2 H 0.208975 3 H 0.202927 4 C -0.205926 5 H 0.227791 6 C -0.455695 7 H 0.220465 8 H 0.228083 9 C -0.455783 10 H 0.228045 11 H 0.220505 12 C -0.205741 13 H 0.227917 14 C -0.426819 15 H 0.203279 16 H 0.208674 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014795 4 C 0.021865 6 C -0.007146 9 C -0.007234 12 C 0.022176 14 C -0.014866 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 704.1781 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= 0.4121 Z= 0.0000 Tot= 0.4121 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1037 YY= -37.9432 ZZ= -36.9956 XY= 0.0044 XZ= 1.9397 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0895 YY= 1.0709 ZZ= 2.0186 XY= 0.0044 XZ= 1.9397 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0066 YYY= -0.2515 ZZZ= 0.0067 XYY= -0.0329 XXY= -4.7326 XXZ= 0.0264 XZZ= 0.0275 YZZ= 0.3693 YYZ= -0.0068 XYZ= 1.2670 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -653.6838 YYYY= -259.2820 ZZZZ= -93.9263 XXXY= 0.0861 XXXZ= 22.9659 YYYX= 0.0930 YYYZ= 0.0241 ZZZX= 5.5240 ZZZY= -0.0100 XXYY= -133.3628 XXZZ= -115.0189 YYZZ= -59.3845 XXYZ= -0.0151 YYXZ= -4.8227 ZZXY= -0.0345 N-N= 2.201143255739D+02 E-N=-9.783946662648D+02 KE= 2.311318441501D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.053650940 -0.005920975 0.002460073 2 1 0.005161299 0.000670193 -0.000145236 3 1 0.005269709 -0.000654679 -0.000234597 4 6 0.051678097 0.021824637 -0.011197285 5 1 -0.004974632 0.000502646 0.000669160 6 6 0.002753628 -0.027154822 0.007573306 7 1 0.007278196 0.005600243 -0.002500548 8 1 -0.005167540 0.003459092 -0.009903753 9 6 0.024125043 -0.006111009 0.013515890 10 1 -0.005767291 0.010095650 0.001297159 11 1 -0.008305726 -0.004324654 0.001697642 12 6 -0.042295983 -0.034277477 0.018614942 13 1 0.001728532 0.003424344 -0.003157678 14 6 0.026327553 0.040828405 -0.023995472 15 1 -0.001421552 -0.003622253 0.002856413 16 1 -0.002738394 -0.004339341 0.002449985 ------------------------------------------------------------------- Cartesian Forces: Max 0.053650940 RMS 0.017475228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043258702 RMS 0.009577853 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 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 0.53930 RFO step: Lambda=-1.76924459D-02 EMin= 2.36824105D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12726173 RMS(Int)= 0.00357706 Iteration 2 RMS(Cart)= 0.00653144 RMS(Int)= 0.00033869 Iteration 3 RMS(Cart)= 0.00002185 RMS(Int)= 0.00033847 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00199 0.00000 0.00510 0.00510 2.02711 R2 2.02201 0.00209 0.00000 0.00537 0.00537 2.02737 R3 2.56096 -0.04323 0.00000 -0.07761 -0.07761 2.48335 R4 2.02201 0.00210 0.00000 0.00539 0.00539 2.02740 R5 2.91018 -0.01250 0.00000 -0.04128 -0.04128 2.86890 R6 2.02201 0.00899 0.00000 0.02305 0.02305 2.04506 R7 2.02201 0.01124 0.00000 0.02883 0.02883 2.05084 R8 2.91018 0.01573 0.00000 0.05194 0.05194 2.96212 R9 2.02201 0.01125 0.00000 0.02884 0.02884 2.05085 R10 2.02201 0.00899 0.00000 0.02304 0.02304 2.04505 R11 2.91018 -0.01246 0.00000 -0.04114 -0.04114 2.86904 R12 2.02201 0.00206 0.00000 0.00529 0.00529 2.02729 R13 2.56096 -0.04326 0.00000 -0.07767 -0.07767 2.48329 R14 2.02201 0.00196 0.00000 0.00504 0.00504 2.02704 R15 2.02201 0.00212 0.00000 0.00545 0.00545 2.02745 A1 2.09241 -0.00653 0.00000 -0.03677 -0.03677 2.05564 A2 2.09836 0.00319 0.00000 0.01794 0.01794 2.11629 A3 2.09241 0.00335 0.00000 0.01883 0.01883 2.11124 A4 2.09241 -0.00225 0.00000 -0.00292 -0.00292 2.08949 A5 2.09836 0.01375 0.00000 0.05784 0.05783 2.15619 A6 2.09241 -0.01149 0.00000 -0.05492 -0.05492 2.03750 A7 1.91063 -0.00538 0.00000 -0.01769 -0.01911 1.89153 A8 1.91063 -0.00468 0.00000 -0.02199 -0.02209 1.88854 A9 1.91063 0.01526 0.00000 0.07262 0.07218 1.98282 A10 1.91063 0.00055 0.00000 -0.02556 -0.02600 1.88463 A11 1.91063 -0.00147 0.00000 0.01023 0.00981 1.92045 A12 1.91063 -0.00428 0.00000 -0.01760 -0.01730 1.89333 A13 1.91063 -0.00430 0.00000 -0.01768 -0.01738 1.89325 A14 1.91063 -0.00146 0.00000 0.01025 0.00983 1.92046 A15 1.91063 0.01528 0.00000 0.07269 0.07225 1.98289 A16 1.91063 0.00055 0.00000 -0.02556 -0.02600 1.88463 A17 1.91063 -0.00467 0.00000 -0.02190 -0.02200 1.88864 A18 1.91063 -0.00539 0.00000 -0.01780 -0.01921 1.89142 A19 2.09241 -0.01147 0.00000 -0.05474 -0.05474 2.03767 A20 2.09836 0.01384 0.00000 0.05823 0.05823 2.15659 A21 2.09241 -0.00237 0.00000 -0.00349 -0.00350 2.08892 A22 2.09836 0.00239 0.00000 0.01345 0.01345 2.11181 A23 2.09241 0.00413 0.00000 0.02326 0.02326 2.11567 A24 2.09241 -0.00652 0.00000 -0.03672 -0.03672 2.05569 D1 0.00000 -0.00021 0.00000 -0.00520 -0.00523 -0.00523 D2 3.14159 -0.00011 0.00000 -0.00195 -0.00192 3.13967 D3 3.14159 0.00000 0.00000 -0.00055 -0.00058 3.14101 D4 0.00000 0.00010 0.00000 0.00270 0.00273 0.00273 D5 -0.06807 0.00285 0.00000 0.01501 0.01469 -0.05338 D6 2.02633 -0.00263 0.00000 -0.04059 -0.04025 1.98608 D7 -2.16246 -0.00140 0.00000 -0.03115 -0.03112 -2.19358 D8 3.07352 0.00295 0.00000 0.01827 0.01790 3.09143 D9 -1.11527 -0.00254 0.00000 -0.03734 -0.03703 -1.15230 D10 0.97913 -0.00131 0.00000 -0.02790 -0.02790 0.95123 D11 2.79454 0.00274 0.00000 0.07964 0.08001 2.87455 D12 -1.39425 -0.00012 0.00000 0.04379 0.04377 -1.35049 D13 0.70014 0.00174 0.00000 0.07278 0.07347 0.77362 D14 0.70014 0.00088 0.00000 0.05058 0.05023 0.75037 D15 2.79454 -0.00198 0.00000 0.01473 0.01398 2.80852 D16 -1.39425 -0.00012 0.00000 0.04371 0.04369 -1.35056 D17 -1.39425 0.00373 0.00000 0.08640 0.08645 -1.30781 D18 0.70014 0.00087 0.00000 0.05055 0.05020 0.75034 D19 2.79454 0.00273 0.00000 0.07953 0.07990 2.87444 D20 0.97913 -0.00131 0.00000 -0.02793 -0.02793 0.95120 D21 -2.16246 -0.00141 0.00000 -0.03116 -0.03112 -2.19358 D22 -1.11527 -0.00254 0.00000 -0.03738 -0.03707 -1.15234 D23 2.02633 -0.00263 0.00000 -0.04061 -0.04026 1.98607 D24 3.07352 0.00295 0.00000 0.01823 0.01787 3.09139 D25 -0.06807 0.00285 0.00000 0.01501 0.01468 -0.05339 D26 0.00000 0.00010 0.00000 0.00272 0.00275 0.00275 D27 3.14159 -0.00011 0.00000 -0.00201 -0.00199 3.13961 D28 3.14159 0.00000 0.00000 -0.00050 -0.00053 3.14106 D29 0.00000 -0.00021 0.00000 -0.00524 -0.00526 -0.00526 Item Value Threshold Converged? Maximum Force 0.043259 0.000450 NO RMS Force 0.009578 0.000300 NO Maximum Displacement 0.426730 0.001800 NO RMS Displacement 0.125509 0.001200 NO Predicted change in Energy=-9.713217D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.405850 0.930019 -2.144931 2 1 0 3.925824 -0.004279 -2.230968 3 1 0 3.989749 1.829990 -2.154869 4 6 0 2.097849 0.973940 -2.025980 5 1 0 1.533496 0.061545 -2.018916 6 6 0 1.310059 2.265420 -1.898430 7 1 0 2.009801 3.090451 -1.869495 8 1 0 0.696533 2.377467 -2.786582 9 6 0 0.375901 2.309248 -0.640481 10 1 0 0.068954 3.337071 -0.475688 11 1 0 -0.513740 1.719373 -0.818610 12 6 0 1.039597 1.803128 0.627737 13 1 0 1.966406 2.266455 0.905674 14 6 0 0.537353 0.849729 1.379830 15 1 0 -0.388053 0.372457 1.122059 16 1 0 1.039734 0.519628 2.268494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072701 0.000000 3 H 1.072839 1.836959 0.000000 4 C 1.314133 2.083369 2.080557 0.000000 5 H 2.067810 2.402610 3.029696 1.072851 0.000000 6 C 2.497278 3.479129 2.726921 1.518157 2.218447 7 H 2.586946 3.657754 2.364402 2.124114 3.069767 8 H 3.138028 4.050894 3.397655 2.124167 2.579401 9 C 3.653250 4.525926 3.947525 2.582200 2.879632 10 H 4.440174 5.396395 4.523668 3.479110 3.905830 11 H 4.212528 4.967440 4.698854 2.972172 2.894875 12 C 3.748222 4.446259 4.055492 2.974839 3.206528 13 H 3.628258 4.339824 3.694772 3.206628 3.688125 14 C 4.545180 5.024831 5.037265 3.748348 3.628362 15 H 5.037638 5.476701 5.659312 4.056062 3.695232 16 H 5.024465 5.371141 5.475927 4.446180 4.339992 6 7 8 9 10 6 C 0.000000 7 H 1.082198 0.000000 8 H 1.085257 1.753302 0.000000 9 C 1.567484 2.188694 2.170992 0.000000 10 H 2.170939 2.402167 2.579714 1.085262 0.000000 11 H 2.188703 3.058182 2.402241 1.082194 1.753304 12 C 2.582321 2.972317 3.479243 1.518231 2.124305 13 H 2.879894 2.895240 3.906104 2.218587 2.579671 14 C 3.653525 4.212725 4.440530 2.497582 3.138346 15 H 3.948449 4.699638 4.524805 2.727881 3.398615 16 H 4.525939 4.967204 5.396586 3.479303 4.051041 11 12 13 14 15 11 H 0.000000 12 C 2.124097 0.000000 13 H 3.069784 1.072798 0.000000 14 C 2.587318 1.314101 2.067396 0.000000 15 H 2.365624 2.080711 3.029443 1.072665 0.000000 16 H 3.658262 2.083136 2.401542 1.072883 1.836994 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -2.263752 -0.917141 -0.198708 2 1 0 -2.678292 -1.823788 0.197318 3 1 0 -2.571180 -0.613969 -1.180828 4 6 0 -1.403886 -0.202122 0.491454 5 1 0 -1.110728 -0.523703 1.472093 6 6 0 -0.783689 1.086215 -0.018784 7 1 0 -1.130353 1.254632 -1.030028 8 1 0 -1.142651 1.903182 0.598868 9 6 0 0.783347 1.086393 0.018701 10 1 0 1.142049 1.903386 -0.599077 11 1 0 1.129989 1.255051 1.029907 12 6 0 1.403958 -0.201952 -0.491235 13 1 0 1.111024 -0.524004 -1.471728 14 6 0 2.264020 -0.916885 0.198713 15 1 0 2.571882 -0.614277 1.180680 16 1 0 2.678278 -1.823557 -0.198040 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9592543 2.1289034 1.7515600 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 218.1715651834 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689460603 A.U. after 12 cycles Convg = 0.3377D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000947617 -0.001513468 0.000299148 2 1 0.002157933 0.000985283 -0.000799032 3 1 0.003086772 -0.000577128 0.000042382 4 6 -0.004111680 0.004922288 0.002759673 5 1 -0.002523500 -0.001049651 0.000572010 6 6 -0.000073087 -0.006552228 0.003691655 7 1 -0.000582560 0.002187158 0.000887957 8 1 -0.001406447 0.002999138 0.000388985 9 6 0.007004280 -0.002066389 0.001800808 10 1 -0.001648696 0.000775892 -0.002771240 11 1 -0.001071247 -0.000149362 -0.002187945 12 6 -0.000996196 0.001430224 -0.006818878 13 1 0.002068960 0.001709900 -0.000988595 14 6 0.001853870 0.000586298 0.000445449 15 1 -0.000759078 -0.002470530 0.001817974 16 1 -0.002051709 -0.001217425 0.000859648 ------------------------------------------------------------------- Cartesian Forces: Max 0.007004280 RMS 0.002504981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008955560 RMS 0.002332772 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.69D-03 DEPred=-9.71D-03 R= 8.94D-01 SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3696D-01 Trust test= 8.94D-01 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00243 0.01247 0.01248 Eigenvalues --- 0.02681 0.02681 0.02681 0.02683 0.03869 Eigenvalues --- 0.03872 0.05271 0.05290 0.09375 0.09588 Eigenvalues --- 0.12860 0.12875 0.14789 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.20714 0.22000 Eigenvalues --- 0.22015 0.23921 0.27689 0.28519 0.30636 Eigenvalues --- 0.36645 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37473 Eigenvalues --- 0.53930 0.58838 RFO step: Lambda=-2.60546665D-03 EMin= 2.36409032D-03 Quartic linear search produced a step of -0.01321. Iteration 1 RMS(Cart)= 0.10653828 RMS(Int)= 0.00432880 Iteration 2 RMS(Cart)= 0.00836999 RMS(Int)= 0.00009677 Iteration 3 RMS(Cart)= 0.00002879 RMS(Int)= 0.00009590 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02711 0.00025 -0.00007 0.00107 0.00100 2.02811 R2 2.02737 0.00120 -0.00007 0.00354 0.00347 2.03085 R3 2.48335 0.00436 0.00103 0.00156 0.00258 2.48593 R4 2.02740 0.00222 -0.00007 0.00622 0.00615 2.03354 R5 2.86890 -0.00381 0.00055 -0.01626 -0.01571 2.85319 R6 2.04506 0.00131 -0.00030 0.00529 0.00498 2.05004 R7 2.05084 0.00079 -0.00038 0.00438 0.00400 2.05484 R8 2.96212 -0.00896 -0.00069 -0.02612 -0.02681 2.93531 R9 2.05085 0.00078 -0.00038 0.00437 0.00399 2.05483 R10 2.04505 0.00132 -0.00030 0.00531 0.00500 2.05005 R11 2.86904 -0.00388 0.00054 -0.01647 -0.01593 2.85311 R12 2.02729 0.00227 -0.00007 0.00633 0.00626 2.03356 R13 2.48329 0.00440 0.00103 0.00164 0.00266 2.48596 R14 2.02704 0.00132 -0.00007 0.00383 0.00377 2.03081 R15 2.02745 0.00013 -0.00007 0.00077 0.00070 2.02815 A1 2.05564 -0.00357 0.00049 -0.02443 -0.02395 2.03169 A2 2.11629 0.00130 -0.00024 0.00929 0.00904 2.12533 A3 2.11124 0.00227 -0.00025 0.01517 0.01492 2.12616 A4 2.08949 -0.00001 0.00004 0.00241 0.00244 2.09194 A5 2.15619 0.00335 -0.00076 0.01938 0.01861 2.17480 A6 2.03750 -0.00334 0.00073 -0.02180 -0.02108 2.01642 A7 1.89153 0.00352 0.00025 0.02600 0.02618 1.91771 A8 1.88854 0.00292 0.00029 0.01730 0.01739 1.90594 A9 1.98282 -0.00524 -0.00095 -0.01631 -0.01719 1.96563 A10 1.88463 -0.00100 0.00034 -0.00795 -0.00795 1.87668 A11 1.92045 0.00001 -0.00013 -0.00610 -0.00613 1.91432 A12 1.89333 -0.00001 0.00023 -0.01248 -0.01221 1.88112 A13 1.89325 0.00001 0.00023 -0.01235 -0.01208 1.88118 A14 1.92046 0.00001 -0.00013 -0.00609 -0.00611 1.91435 A15 1.98289 -0.00526 -0.00095 -0.01641 -0.01729 1.96560 A16 1.88463 -0.00101 0.00034 -0.00794 -0.00795 1.87669 A17 1.88864 0.00291 0.00029 0.01717 0.01726 1.90589 A18 1.89142 0.00353 0.00025 0.02609 0.02627 1.91768 A19 2.03767 -0.00335 0.00072 -0.02192 -0.02120 2.01648 A20 2.15659 0.00326 -0.00077 0.01902 0.01824 2.17483 A21 2.08892 0.00009 0.00005 0.00288 0.00293 2.09184 A22 2.11181 0.00220 -0.00018 0.01430 0.01411 2.12592 A23 2.11567 0.00138 -0.00031 0.01021 0.00989 2.12556 A24 2.05569 -0.00358 0.00049 -0.02447 -0.02399 2.03170 D1 -0.00523 0.00052 0.00007 0.01545 0.01550 0.01027 D2 3.13967 0.00061 0.00003 0.02138 0.02143 -3.12208 D3 3.14101 0.00025 0.00001 0.00680 0.00679 -3.13539 D4 0.00273 0.00034 -0.00004 0.01273 0.01271 0.01544 D5 -0.05338 -0.00114 -0.00019 -0.01321 -0.01356 -0.06695 D6 1.98608 0.00114 0.00053 0.00067 0.00139 1.98747 D7 -2.19358 -0.00018 0.00041 -0.01342 -0.01300 -2.20658 D8 3.09143 -0.00105 -0.00024 -0.00748 -0.00791 3.08352 D9 -1.15230 0.00122 0.00049 0.00640 0.00705 -1.14525 D10 0.95123 -0.00010 0.00037 -0.00769 -0.00734 0.94389 D11 2.87455 0.00142 -0.00106 0.16081 0.15974 3.03429 D12 -1.35049 0.00021 -0.00058 0.14045 0.13985 -1.21063 D13 0.77362 0.00111 -0.00097 0.15829 0.15725 0.93087 D14 0.75037 0.00052 -0.00066 0.14301 0.14238 0.89276 D15 2.80852 -0.00069 -0.00018 0.12266 0.12250 2.93102 D16 -1.35056 0.00021 -0.00058 0.14050 0.13990 -1.21066 D17 -1.30781 0.00174 -0.00114 0.16346 0.16236 -1.14545 D18 0.75034 0.00053 -0.00066 0.14311 0.14248 0.89282 D19 2.87444 0.00143 -0.00106 0.16095 0.15988 3.03432 D20 0.95120 -0.00010 0.00037 -0.00769 -0.00734 0.94386 D21 -2.19358 -0.00018 0.00041 -0.01346 -0.01304 -2.20662 D22 -1.15234 0.00122 0.00049 0.00639 0.00704 -1.14530 D23 1.98607 0.00113 0.00053 0.00062 0.00134 1.98741 D24 3.09139 -0.00105 -0.00024 -0.00747 -0.00790 3.08349 D25 -0.05339 -0.00114 -0.00019 -0.01324 -0.01359 -0.06698 D26 0.00275 0.00033 -0.00004 0.01267 0.01265 0.01540 D27 3.13961 0.00061 0.00003 0.02148 0.02153 -3.12205 D28 3.14106 0.00024 0.00001 0.00670 0.00669 -3.13544 D29 -0.00526 0.00052 0.00007 0.01552 0.01556 0.01030 Item Value Threshold Converged? Maximum Force 0.008956 0.000450 NO RMS Force 0.002333 0.000300 NO Maximum Displacement 0.255326 0.001800 NO RMS Displacement 0.105666 0.001200 NO Predicted change in Energy=-1.582371D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.376897 0.874831 -2.125583 2 1 0 3.851283 -0.076636 -2.272184 3 1 0 4.027800 1.726297 -2.046447 4 6 0 2.068777 0.992500 -2.051329 5 1 0 1.446903 0.117711 -2.128911 6 6 0 1.334227 2.299194 -1.870738 7 1 0 2.046032 3.108086 -1.744666 8 1 0 0.754119 2.510051 -2.765946 9 6 0 0.354230 2.272153 -0.665910 10 1 0 -0.046334 3.275316 -0.541049 11 1 0 -0.478565 1.613019 -0.886988 12 6 0 1.023197 1.841369 0.617216 13 1 0 1.899183 2.401568 0.894420 14 6 0 0.601185 0.862121 1.387637 15 1 0 -0.266315 0.278897 1.138267 16 1 0 1.102694 0.605164 2.301054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073231 0.000000 3 H 1.074677 1.825564 0.000000 4 C 1.315499 2.090253 2.091949 0.000000 5 H 2.073191 2.416474 3.042265 1.076105 0.000000 6 C 2.503248 3.484437 2.759423 1.509842 2.199594 7 H 2.627494 3.698603 2.434710 2.137817 3.073913 8 H 3.156417 4.065363 3.442228 2.131188 2.570808 9 C 3.635886 4.508471 3.962191 2.548837 2.824168 10 H 4.471194 5.424374 4.611317 3.459174 3.836864 11 H 4.116263 4.849875 4.654514 2.868743 2.736009 12 C 3.741262 4.474981 4.016962 2.989138 3.269822 13 H 3.692557 4.469852 3.692654 3.269811 3.815899 14 C 4.477438 4.983844 4.927618 3.741298 3.692627 15 H 4.927560 5.358377 5.538664 4.016890 3.692635 16 H 4.983957 5.379043 5.358539 4.475107 4.469976 6 7 8 9 10 6 C 0.000000 7 H 1.084835 0.000000 8 H 1.087375 1.752056 0.000000 9 C 1.553299 2.173637 2.150968 0.000000 10 H 2.151008 2.419639 2.485261 1.087372 0.000000 11 H 2.173665 3.056866 2.419641 1.084841 1.752064 12 C 2.548777 2.868668 3.459094 1.509803 2.131122 13 H 2.824138 2.735966 3.836824 2.199604 2.570806 14 C 3.635868 4.116220 4.471165 2.503244 3.156362 15 H 3.962001 4.654306 4.611097 2.759202 3.441950 16 H 4.508569 4.849985 5.424444 3.484526 4.065406 11 12 13 14 15 11 H 0.000000 12 C 2.137771 0.000000 13 H 3.073908 1.076111 0.000000 14 C 2.627475 1.315511 2.073152 0.000000 15 H 2.434459 2.091806 3.042133 1.074659 0.000000 16 H 3.698617 2.090414 2.416626 1.073252 1.825571 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 2.230861 -0.949375 0.187507 2 1 0 2.676591 -1.815461 -0.263097 3 1 0 2.489746 -0.757238 1.212687 4 6 0 1.415097 -0.163088 -0.480939 5 1 0 1.172880 -0.388538 -1.504904 6 6 0 0.772421 1.082328 0.080782 7 1 0 1.030174 1.189675 1.129070 8 1 0 1.161022 1.952556 -0.442741 9 6 0 -0.772455 1.082323 -0.080766 10 1 0 -1.161123 1.952496 0.442791 11 1 0 -1.030243 1.189667 -1.129052 12 6 0 -1.415058 -0.163099 0.480919 13 1 0 -1.172829 -0.388635 1.504870 14 6 0 -2.230846 -0.949409 -0.187493 15 1 0 -2.489678 -0.757036 -1.212622 16 1 0 -2.676669 -1.815567 0.262931 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8642215 2.1637318 1.7705482 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 218.6626195899 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691171973 A.U. after 13 cycles Convg = 0.2095D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172163 -0.000400417 -0.000399756 2 1 0.000247306 0.000003049 0.000510628 3 1 0.000106666 -0.000119013 -0.000131868 4 6 -0.001268374 0.001165844 -0.000373799 5 1 -0.000133235 -0.000213202 -0.000020025 6 6 -0.000614023 -0.000761471 0.000585515 7 1 0.000202586 -0.000382257 0.000391990 8 1 0.000843237 0.000662209 -0.000085694 9 6 0.001112001 0.000131046 -0.000191787 10 1 -0.000870657 -0.000624732 0.000054877 11 1 0.000424516 -0.000386937 0.000094878 12 6 -0.000602254 0.001181105 -0.001063019 13 1 0.000204284 0.000128486 0.000066762 14 6 0.000033620 0.000131529 0.000554810 15 1 -0.000023203 -0.000022471 0.000217494 16 1 0.000165366 -0.000492768 -0.000211009 ------------------------------------------------------------------- Cartesian Forces: Max 0.001268374 RMS 0.000522491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001154267 RMS 0.000441632 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.71D-03 DEPred=-1.58D-03 R= 1.08D+00 SS= 1.41D+00 RLast= 4.56D-01 DXNew= 8.4853D-01 1.3668D+00 Trust test= 1.08D+00 RLast= 4.56D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00237 0.00238 0.01262 0.01271 Eigenvalues --- 0.02680 0.02681 0.02681 0.02808 0.03947 Eigenvalues --- 0.03981 0.05341 0.05383 0.09173 0.09997 Eigenvalues --- 0.12670 0.12765 0.14783 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16020 0.20093 0.21977 Eigenvalues --- 0.22000 0.23457 0.27471 0.28519 0.30578 Eigenvalues --- 0.36748 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37233 0.37383 Eigenvalues --- 0.53930 0.58246 RFO step: Lambda=-6.83357776D-04 EMin= 2.06894482D-03 Quartic linear search produced a step of 0.36864. Iteration 1 RMS(Cart)= 0.11133330 RMS(Int)= 0.00480596 Iteration 2 RMS(Cart)= 0.00931844 RMS(Int)= 0.00004377 Iteration 3 RMS(Cart)= 0.00003702 RMS(Int)= 0.00004149 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02811 0.00004 0.00037 -0.00021 0.00016 2.02827 R2 2.03085 -0.00004 0.00128 -0.00108 0.00020 2.03105 R3 2.48593 0.00057 0.00095 0.00230 0.00325 2.48918 R4 2.03354 0.00025 0.00227 -0.00070 0.00157 2.03511 R5 2.85319 -0.00075 -0.00579 0.00115 -0.00465 2.84854 R6 2.05004 -0.00011 0.00184 -0.00202 -0.00018 2.04986 R7 2.05484 -0.00025 0.00148 -0.00241 -0.00093 2.05391 R8 2.93531 -0.00065 -0.00988 0.00244 -0.00744 2.92787 R9 2.05483 -0.00025 0.00147 -0.00240 -0.00093 2.05391 R10 2.05005 -0.00011 0.00184 -0.00204 -0.00019 2.04986 R11 2.85311 -0.00073 -0.00587 0.00129 -0.00458 2.84854 R12 2.03356 0.00025 0.00231 -0.00073 0.00158 2.03514 R13 2.48596 0.00056 0.00098 0.00225 0.00323 2.48918 R14 2.03081 -0.00002 0.00139 -0.00107 0.00032 2.03113 R15 2.02815 0.00002 0.00026 -0.00022 0.00004 2.02819 A1 2.03169 -0.00027 -0.00883 0.00435 -0.00451 2.02718 A2 2.12533 0.00020 0.00333 -0.00092 0.00238 2.12771 A3 2.12616 0.00007 0.00550 -0.00337 0.00209 2.12824 A4 2.09194 -0.00036 0.00090 -0.00264 -0.00179 2.09015 A5 2.17480 0.00068 0.00686 -0.00157 0.00524 2.18004 A6 2.01642 -0.00032 -0.00777 0.00437 -0.00346 2.01296 A7 1.91771 0.00061 0.00965 -0.00302 0.00658 1.92429 A8 1.90594 -0.00011 0.00641 -0.00627 0.00009 1.90602 A9 1.96563 -0.00115 -0.00634 -0.00404 -0.01035 1.95528 A10 1.87668 -0.00031 -0.00293 0.00067 -0.00240 1.87428 A11 1.91432 0.00005 -0.00226 0.00008 -0.00213 1.91219 A12 1.88112 0.00095 -0.00450 0.01303 0.00855 1.88967 A13 1.88118 0.00095 -0.00445 0.01289 0.00846 1.88964 A14 1.91435 0.00004 -0.00225 0.00003 -0.00218 1.91217 A15 1.96560 -0.00115 -0.00637 -0.00396 -0.01030 1.95529 A16 1.87669 -0.00031 -0.00293 0.00065 -0.00241 1.87427 A17 1.90589 -0.00010 0.00636 -0.00617 0.00013 1.90603 A18 1.91768 0.00061 0.00968 -0.00299 0.00664 1.92432 A19 2.01648 -0.00033 -0.00781 0.00432 -0.00355 2.01293 A20 2.17483 0.00067 0.00673 -0.00154 0.00513 2.17997 A21 2.09184 -0.00034 0.00108 -0.00262 -0.00159 2.09025 A22 2.12592 0.00011 0.00520 -0.00275 0.00241 2.12833 A23 2.12556 0.00016 0.00365 -0.00154 0.00207 2.12763 A24 2.03170 -0.00027 -0.00885 0.00435 -0.00453 2.02717 D1 0.01027 -0.00034 0.00571 -0.01530 -0.00959 0.00069 D2 -3.12208 -0.00055 0.00790 -0.03697 -0.02906 3.13204 D3 -3.13539 0.00001 0.00250 0.00363 0.00613 -3.12926 D4 0.01544 -0.00020 0.00469 -0.01804 -0.01335 0.00209 D5 -0.06695 0.00000 -0.00500 0.00467 -0.00041 -0.06735 D6 1.98747 -0.00008 0.00051 0.00001 0.00059 1.98806 D7 -2.20658 0.00031 -0.00479 0.00956 0.00478 -2.20180 D8 3.08352 -0.00019 -0.00291 -0.01613 -0.01912 3.06440 D9 -1.14525 -0.00028 0.00260 -0.02079 -0.01813 -1.16337 D10 0.94389 0.00011 -0.00271 -0.01124 -0.01393 0.92996 D11 3.03429 0.00045 0.05888 0.12620 0.18509 -3.06381 D12 -1.21063 0.00063 0.05155 0.13424 0.18580 -1.02484 D13 0.93087 0.00065 0.05797 0.12768 0.18566 1.11652 D14 0.89276 0.00043 0.05249 0.13282 0.18530 1.07806 D15 2.93102 0.00062 0.04516 0.14086 0.18600 3.11702 D16 -1.21066 0.00064 0.05157 0.13429 0.18586 -1.02480 D17 -1.14545 0.00024 0.05985 0.12465 0.18450 -0.96095 D18 0.89282 0.00043 0.05252 0.13269 0.18520 1.07802 D19 3.03432 0.00044 0.05894 0.12612 0.18506 -3.06380 D20 0.94386 0.00011 -0.00271 -0.01119 -0.01389 0.92997 D21 -2.20662 0.00031 -0.00481 0.00965 0.00486 -2.20176 D22 -1.14530 -0.00027 0.00259 -0.02069 -0.01803 -1.16333 D23 1.98741 -0.00008 0.00049 0.00015 0.00071 1.98812 D24 3.08349 -0.00019 -0.00291 -0.01608 -0.01907 3.06443 D25 -0.06698 0.00000 -0.00501 0.00477 -0.00032 -0.06730 D26 0.01540 -0.00019 0.00466 -0.01793 -0.01327 0.00213 D27 -3.12205 -0.00055 0.00794 -0.03709 -0.02915 3.13199 D28 -3.13544 0.00001 0.00247 0.00378 0.00625 -3.12919 D29 0.01030 -0.00035 0.00574 -0.01537 -0.00964 0.00066 Item Value Threshold Converged? Maximum Force 0.001154 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.274957 0.001800 NO RMS Displacement 0.110865 0.001200 NO Predicted change in Energy=-6.124696D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.346186 0.822635 -2.134057 2 1 0 3.778466 -0.142038 -2.319919 3 1 0 4.038338 1.626424 -1.960814 4 6 0 2.042330 1.007826 -2.107141 5 1 0 1.380584 0.174818 -2.274412 6 6 0 1.363801 2.327385 -1.841493 7 1 0 2.100830 3.088462 -1.608670 8 1 0 0.839322 2.646696 -2.738308 9 6 0 0.335880 2.230121 -0.686313 10 1 0 -0.171019 3.187659 -0.599790 11 1 0 -0.415293 1.486559 -0.930265 12 6 0 0.992948 1.896244 0.628595 13 1 0 1.805864 2.542137 0.914616 14 6 0 0.649108 0.892860 1.409658 15 1 0 -0.148942 0.220118 1.153161 16 1 0 1.156909 0.693734 2.333995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073315 0.000000 3 H 1.074786 1.823169 0.000000 4 C 1.317217 2.093235 2.094785 0.000000 5 H 2.074357 2.419155 3.044530 1.076936 0.000000 6 C 2.505937 3.486768 2.767442 1.507384 2.195734 7 H 2.638354 3.708971 2.452651 2.140313 3.074295 8 H 3.158589 4.073162 3.446615 2.128730 2.572614 9 C 3.624765 4.488564 3.961944 2.534704 2.799595 10 H 4.507554 5.444645 4.691325 3.452925 3.780084 11 H 4.004826 4.708618 4.573447 2.766610 2.598570 12 C 3.784523 4.539543 4.006526 3.061820 3.397208 13 H 3.824093 4.643078 3.753741 3.397210 3.994366 14 C 4.453883 4.977313 4.835812 3.784463 3.824005 15 H 4.835777 5.255281 5.404429 4.006460 3.753632 16 H 4.977252 5.406477 5.255276 4.539417 4.642921 6 7 8 9 10 6 C 0.000000 7 H 1.084738 0.000000 8 H 1.086882 1.750040 0.000000 9 C 1.549362 2.168534 2.153525 0.000000 10 H 2.153502 2.487765 2.426250 1.086881 0.000000 11 H 2.168525 3.058954 2.487769 1.084739 1.750035 12 C 2.534710 2.766612 3.452943 1.507380 2.128732 13 H 2.799585 2.598547 3.780078 2.195718 2.572584 14 C 3.624726 4.004806 4.507521 2.505888 3.158574 15 H 3.961934 4.573464 4.691318 2.767459 3.446682 16 H 4.488466 4.708536 5.444555 3.486665 4.073100 11 12 13 14 15 11 H 0.000000 12 C 2.140334 0.000000 13 H 3.074307 1.076948 0.000000 14 C 2.638308 1.317219 2.074432 0.000000 15 H 2.452647 2.094870 3.044657 1.074828 0.000000 16 H 3.708879 2.093156 2.419168 1.073272 1.823164 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 2.219450 -0.970144 0.182782 2 1 0 2.685971 -1.804356 -0.305535 3 1 0 2.402102 -0.876115 1.237752 4 6 0 1.456636 -0.118240 -0.471003 5 1 0 1.288172 -0.252427 -1.526183 6 6 0 0.760440 1.066957 0.147726 7 1 0 0.922021 1.079533 1.220288 8 1 0 1.185882 1.982185 -0.255597 9 6 0 -0.760484 1.066926 -0.147760 10 1 0 -1.185921 1.982176 0.255515 11 1 0 -0.922051 1.079463 -1.220325 12 6 0 -1.456659 -0.118239 0.471045 13 1 0 -1.288185 -0.252317 1.526250 14 6 0 -2.219406 -0.970179 -0.182776 15 1 0 -2.402005 -0.876274 -1.237809 16 1 0 -2.685858 -1.804356 0.305570 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8434616 2.1519858 1.7679294 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 218.5534047525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691609052 A.U. after 12 cycles Convg = 0.4002D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001552895 -0.000062920 0.000577319 2 1 -0.000259316 -0.000009175 -0.000521117 3 1 -0.000328199 0.000119623 -0.000089250 4 6 0.002770358 -0.000626617 0.001116311 5 1 0.000190712 0.000157046 -0.000416118 6 6 -0.000913018 0.000264744 -0.001075122 7 1 0.000411374 -0.000268814 -0.000058970 8 1 -0.000104358 0.000192510 -0.000169376 9 6 -0.000412257 0.001385388 0.000023133 10 1 -0.000199589 0.000182264 -0.000065985 11 1 0.000033493 -0.000280695 0.000410655 12 6 0.000022729 -0.002855996 0.001071910 13 1 -0.000408797 0.000090899 0.000258410 14 6 0.000894413 0.000858749 -0.001106160 15 1 0.000002926 0.000337611 -0.000181087 16 1 -0.000147576 0.000515385 0.000225447 ------------------------------------------------------------------- Cartesian Forces: Max 0.002855996 RMS 0.000795257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002129235 RMS 0.000454760 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -4.37D-04 DEPred=-6.12D-04 R= 7.14D-01 SS= 1.41D+00 RLast= 5.61D-01 DXNew= 1.4270D+00 1.6815D+00 Trust test= 7.14D-01 RLast= 5.61D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00205 0.00237 0.00306 0.01262 0.01364 Eigenvalues --- 0.02681 0.02682 0.02689 0.03008 0.04001 Eigenvalues --- 0.04074 0.05346 0.05389 0.09088 0.09879 Eigenvalues --- 0.12706 0.12711 0.14801 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16018 0.19820 0.21958 Eigenvalues --- 0.22000 0.23354 0.27617 0.28519 0.30566 Eigenvalues --- 0.36759 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.37416 Eigenvalues --- 0.53930 0.59695 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.17823395D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87735 0.12265 Iteration 1 RMS(Cart)= 0.03152083 RMS(Int)= 0.00051863 Iteration 2 RMS(Cart)= 0.00060173 RMS(Int)= 0.00001987 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00001987 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02827 -0.00001 -0.00002 0.00003 0.00001 2.02828 R2 2.03105 -0.00014 -0.00003 -0.00030 -0.00032 2.03073 R3 2.48918 -0.00212 -0.00040 -0.00320 -0.00359 2.48558 R4 2.03511 -0.00017 -0.00019 -0.00013 -0.00032 2.03479 R5 2.84854 0.00062 0.00057 0.00093 0.00150 2.85004 R6 2.04986 0.00008 0.00002 0.00019 0.00022 2.05007 R7 2.05391 0.00025 0.00011 0.00047 0.00059 2.05450 R8 2.92787 0.00060 0.00091 0.00085 0.00177 2.92964 R9 2.05391 0.00025 0.00011 0.00048 0.00059 2.05450 R10 2.04986 0.00008 0.00002 0.00019 0.00021 2.05007 R11 2.84854 0.00063 0.00056 0.00096 0.00152 2.85006 R12 2.03514 -0.00019 -0.00019 -0.00015 -0.00035 2.03479 R13 2.48918 -0.00213 -0.00040 -0.00321 -0.00361 2.48558 R14 2.03113 -0.00017 -0.00004 -0.00036 -0.00040 2.03073 R15 2.02819 0.00003 0.00000 0.00009 0.00009 2.02828 A1 2.02718 0.00041 0.00055 0.00146 0.00198 2.02916 A2 2.12771 -0.00017 -0.00029 -0.00043 -0.00075 2.12696 A3 2.12824 -0.00023 -0.00026 -0.00091 -0.00119 2.12705 A4 2.09015 -0.00027 0.00022 -0.00161 -0.00145 2.08870 A5 2.18004 0.00033 -0.00064 0.00248 0.00178 2.18182 A6 2.01296 -0.00005 0.00042 -0.00071 -0.00035 2.01261 A7 1.92429 -0.00044 -0.00081 -0.00479 -0.00559 1.91869 A8 1.90602 0.00020 -0.00001 0.00305 0.00304 1.90906 A9 1.95528 0.00000 0.00127 -0.00190 -0.00064 1.95464 A10 1.87428 0.00001 0.00029 0.00020 0.00050 1.87478 A11 1.91219 0.00016 0.00026 -0.00106 -0.00081 1.91138 A12 1.88967 0.00007 -0.00105 0.00478 0.00372 1.89339 A13 1.88964 0.00007 -0.00104 0.00478 0.00374 1.89338 A14 1.91217 0.00017 0.00027 -0.00106 -0.00080 1.91137 A15 1.95529 0.00000 0.00126 -0.00190 -0.00064 1.95465 A16 1.87427 0.00001 0.00030 0.00020 0.00050 1.87477 A17 1.90603 0.00020 -0.00002 0.00307 0.00305 1.90908 A18 1.92432 -0.00044 -0.00081 -0.00481 -0.00563 1.91869 A19 2.01293 -0.00005 0.00044 -0.00070 -0.00033 2.01260 A20 2.17997 0.00035 -0.00063 0.00254 0.00185 2.18182 A21 2.09025 -0.00029 0.00020 -0.00167 -0.00154 2.08871 A22 2.12833 -0.00025 -0.00030 -0.00094 -0.00126 2.12706 A23 2.12763 -0.00015 -0.00025 -0.00039 -0.00068 2.12696 A24 2.02717 0.00041 0.00056 0.00146 0.00199 2.02916 D1 0.00069 0.00026 0.00118 0.00006 0.00124 0.00193 D2 3.13204 0.00061 0.00356 0.01980 0.02336 -3.12778 D3 -3.12926 -0.00027 -0.00075 -0.01374 -0.01449 3.13943 D4 0.00209 0.00008 0.00164 0.00600 0.00763 0.00972 D5 -0.06735 -0.00006 0.00005 0.02634 0.02640 -0.04096 D6 1.98806 -0.00018 -0.00007 0.02560 0.02553 2.01358 D7 -2.20180 0.00004 -0.00059 0.03242 0.03182 -2.16997 D8 3.06440 0.00028 0.00235 0.04530 0.04765 3.11206 D9 -1.16337 0.00015 0.00222 0.04456 0.04678 -1.11659 D10 0.92996 0.00038 0.00171 0.05137 0.05308 0.98304 D11 -3.06381 -0.00022 -0.02270 0.03336 0.01066 -3.05314 D12 -1.02484 -0.00007 -0.02279 0.03573 0.01294 -1.01190 D13 1.11652 -0.00051 -0.02277 0.02755 0.00477 1.12129 D14 1.07806 0.00022 -0.02273 0.04151 0.01879 1.09685 D15 3.11702 0.00037 -0.02281 0.04388 0.02107 3.13809 D16 -1.02480 -0.00007 -0.02280 0.03570 0.01290 -1.01190 D17 -0.96095 0.00008 -0.02263 0.03916 0.01653 -0.94441 D18 1.07802 0.00023 -0.02272 0.04152 0.01881 1.09683 D19 -3.06380 -0.00022 -0.02270 0.03334 0.01064 -3.05316 D20 0.92997 0.00038 0.00170 0.05141 0.05311 0.98308 D21 -2.20176 0.00004 -0.00060 0.03240 0.03179 -2.16996 D22 -1.16333 0.00015 0.00221 0.04458 0.04679 -1.11655 D23 1.98812 -0.00018 -0.00009 0.02556 0.02547 2.01359 D24 3.06443 0.00028 0.00234 0.04532 0.04767 3.11209 D25 -0.06730 -0.00006 0.00004 0.02631 0.02635 -0.04095 D26 0.00213 0.00008 0.00163 0.00596 0.00758 0.00971 D27 3.13199 0.00061 0.00358 0.01989 0.02346 -3.12774 D28 -3.12919 -0.00027 -0.00077 -0.01384 -0.01461 3.13939 D29 0.00066 0.00026 0.00118 0.00009 0.00127 0.00194 Item Value Threshold Converged? Maximum Force 0.002129 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.114439 0.001800 NO RMS Displacement 0.031494 0.001200 NO Predicted change in Energy=-7.407722D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.333229 0.807290 -2.108691 2 1 0 3.759562 -0.155299 -2.317693 3 1 0 4.028162 1.600021 -1.900255 4 6 0 2.033083 1.006444 -2.111963 5 1 0 1.368803 0.186867 -2.327487 6 6 0 1.359714 2.329403 -1.845602 7 1 0 2.104199 3.082605 -1.610369 8 1 0 0.838470 2.655889 -2.742095 9 6 0 0.333749 2.235807 -0.687132 10 1 0 -0.179817 3.190409 -0.603601 11 1 0 -0.412749 1.485104 -0.923959 12 6 0 0.995019 1.906475 0.627739 13 1 0 1.774218 2.583768 0.933585 14 6 0 0.678591 0.887776 1.397266 15 1 0 -0.094263 0.191510 1.127611 16 1 0 1.175343 0.707570 2.331490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073321 0.000000 3 H 1.074616 1.824157 0.000000 4 C 1.315315 2.091100 2.092246 0.000000 5 H 2.071658 2.415140 3.041664 1.076766 0.000000 6 C 2.506154 3.486529 2.766876 1.508176 2.196077 7 H 2.633609 3.704667 2.446165 2.137077 3.072517 8 H 3.168965 4.076232 3.463768 2.131862 2.559145 9 C 3.613637 4.484675 3.940125 2.535590 2.821393 10 H 4.504003 5.445235 4.681639 3.455689 3.793583 11 H 3.986900 4.694848 4.548412 2.760899 2.613281 12 C 3.763440 4.535325 3.960382 3.064898 3.439495 13 H 3.852510 4.692002 3.752156 3.439524 4.067442 14 C 4.398330 4.937743 4.754005 3.763431 3.852460 15 H 4.754002 5.180961 5.305305 3.960373 3.752104 16 H 4.937775 5.388658 5.180996 4.535341 4.691975 6 7 8 9 10 6 C 0.000000 7 H 1.084853 0.000000 8 H 1.087193 1.750703 0.000000 9 C 1.550296 2.168854 2.157334 0.000000 10 H 2.157326 2.498386 2.428123 1.087195 0.000000 11 H 2.168846 3.059117 2.498381 1.084851 1.750700 12 C 2.535604 2.760922 3.455707 1.508185 2.131883 13 H 2.821417 2.613317 3.793607 2.196077 2.559142 14 C 3.613642 3.986915 4.504009 2.506156 3.168982 15 H 3.940131 4.548428 4.681643 2.766882 3.463786 16 H 4.484689 4.694871 5.445246 3.486527 4.076237 11 12 13 14 15 11 H 0.000000 12 C 2.137085 0.000000 13 H 3.072517 1.076764 0.000000 14 C 2.633612 1.315311 2.071663 0.000000 15 H 2.446173 2.092250 3.041672 1.074618 0.000000 16 H 3.704666 2.091090 2.415142 1.073319 1.824156 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 2.190909 -0.984215 0.190396 2 1 0 2.677082 -1.803380 -0.304199 3 1 0 2.338278 -0.915064 1.252611 4 6 0 1.459378 -0.111276 -0.467550 5 1 0 1.336979 -0.213287 -1.532463 6 6 0 0.760223 1.073071 0.151400 7 1 0 0.915906 1.074866 1.225022 8 1 0 1.189862 1.991339 -0.241261 9 6 0 -0.760214 1.073070 -0.151404 10 1 0 -1.189838 1.991355 0.241240 11 1 0 -0.915886 1.074858 -1.225026 12 6 0 -1.459385 -0.111275 0.467555 13 1 0 -1.337019 -0.213246 1.532472 14 6 0 -2.190907 -0.984212 -0.190395 15 1 0 -2.338272 -0.915071 -1.252613 16 1 0 -2.677120 -1.803344 0.304209 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7618152 2.1812434 1.7816735 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 218.7283168231 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691652405 A.U. after 10 cycles Convg = 0.3516D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000571038 0.000116781 -0.000316585 2 1 -0.000085845 -0.000081496 0.000335484 3 1 -0.000027702 -0.000015555 0.000165699 4 6 -0.000421409 0.000101945 -0.001124794 5 1 -0.000087692 -0.000100804 0.000306867 6 6 0.000165437 0.000232345 0.000349573 7 1 0.000062401 0.000117655 -0.000003812 8 1 0.000051761 -0.000307417 0.000100620 9 6 -0.000067207 -0.000351102 -0.000273928 10 1 0.000273686 -0.000095773 0.000157370 11 1 -0.000118013 -0.000051000 -0.000038645 12 6 -0.000493184 0.001029442 0.000401431 13 1 0.000266721 -0.000118660 -0.000166930 14 6 -0.000462041 -0.000257412 0.000408756 15 1 0.000107362 -0.000079403 -0.000105918 16 1 0.000264687 -0.000139544 -0.000195187 ------------------------------------------------------------------- Cartesian Forces: Max 0.001124794 RMS 0.000322721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000454635 RMS 0.000173041 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -4.34D-05 DEPred=-7.41D-05 R= 5.85D-01 SS= 1.41D+00 RLast= 1.52D-01 DXNew= 2.4000D+00 4.5586D-01 Trust test= 5.85D-01 RLast= 1.52D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00198 0.00237 0.00289 0.01262 0.01615 Eigenvalues --- 0.02681 0.02681 0.02715 0.03425 0.04009 Eigenvalues --- 0.04637 0.05338 0.05373 0.09087 0.09847 Eigenvalues --- 0.12690 0.12700 0.14743 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16023 0.20095 0.21958 Eigenvalues --- 0.22000 0.23486 0.27390 0.28519 0.30700 Eigenvalues --- 0.36742 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37254 0.37467 Eigenvalues --- 0.53930 0.59506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.87344680D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68317 0.27951 0.03732 Iteration 1 RMS(Cart)= 0.00900447 RMS(Int)= 0.00003020 Iteration 2 RMS(Cart)= 0.00004110 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02828 -0.00003 -0.00001 -0.00004 -0.00005 2.02823 R2 2.03073 0.00000 0.00009 -0.00009 0.00000 2.03073 R3 2.48558 0.00045 0.00102 -0.00077 0.00024 2.48583 R4 2.03479 0.00007 0.00004 0.00004 0.00008 2.03488 R5 2.85004 0.00007 -0.00030 0.00075 0.00045 2.85049 R6 2.05007 0.00012 -0.00006 0.00034 0.00028 2.05035 R7 2.05450 -0.00020 -0.00015 -0.00011 -0.00026 2.05423 R8 2.92964 0.00029 -0.00028 0.00106 0.00078 2.93042 R9 2.05450 -0.00020 -0.00015 -0.00011 -0.00026 2.05424 R10 2.05007 0.00012 -0.00006 0.00034 0.00028 2.05035 R11 2.85006 0.00006 -0.00031 0.00074 0.00043 2.85049 R12 2.03479 0.00007 0.00005 0.00003 0.00009 2.03487 R13 2.48558 0.00045 0.00102 -0.00077 0.00025 2.48583 R14 2.03073 0.00000 0.00011 -0.00013 -0.00001 2.03072 R15 2.02828 -0.00002 -0.00003 -0.00001 -0.00004 2.02824 A1 2.02916 0.00007 -0.00046 0.00093 0.00047 2.02963 A2 2.12696 -0.00007 0.00015 -0.00057 -0.00043 2.12654 A3 2.12705 0.00000 0.00030 -0.00034 -0.00004 2.12701 A4 2.08870 0.00011 0.00053 -0.00013 0.00039 2.08909 A5 2.18182 -0.00013 -0.00076 0.00041 -0.00036 2.18146 A6 2.01261 0.00003 0.00024 -0.00021 0.00002 2.01263 A7 1.91869 -0.00003 0.00153 -0.00127 0.00026 1.91895 A8 1.90906 -0.00024 -0.00097 -0.00040 -0.00137 1.90769 A9 1.95464 0.00030 0.00059 0.00039 0.00098 1.95563 A10 1.87478 0.00009 -0.00007 0.00062 0.00055 1.87533 A11 1.91138 -0.00005 0.00033 0.00029 0.00062 1.91201 A12 1.89339 -0.00007 -0.00150 0.00041 -0.00109 1.89230 A13 1.89338 -0.00007 -0.00150 0.00043 -0.00107 1.89231 A14 1.91137 -0.00005 0.00034 0.00030 0.00064 1.91201 A15 1.95465 0.00029 0.00059 0.00038 0.00097 1.95562 A16 1.87477 0.00009 -0.00007 0.00062 0.00055 1.87533 A17 1.90908 -0.00024 -0.00097 -0.00042 -0.00139 1.90769 A18 1.91869 -0.00003 0.00153 -0.00128 0.00025 1.91895 A19 2.01260 0.00003 0.00024 -0.00020 0.00003 2.01263 A20 2.18182 -0.00013 -0.00078 0.00043 -0.00035 2.18147 A21 2.08871 0.00010 0.00055 -0.00017 0.00037 2.08909 A22 2.12706 0.00000 0.00031 -0.00039 -0.00008 2.12699 A23 2.12696 -0.00007 0.00014 -0.00053 -0.00039 2.12656 A24 2.02916 0.00007 -0.00046 0.00093 0.00047 2.02963 D1 0.00193 -0.00015 -0.00003 0.00162 0.00158 0.00351 D2 -3.12778 -0.00045 -0.00632 -0.00510 -0.01142 -3.13920 D3 3.13943 0.00030 0.00436 0.00580 0.01016 -3.13359 D4 0.00972 -0.00001 -0.00192 -0.00092 -0.00284 0.00689 D5 -0.04096 0.00020 -0.00835 0.01918 0.01083 -0.03013 D6 2.01358 0.00015 -0.00811 0.01895 0.01084 2.02442 D7 -2.16997 0.00009 -0.01026 0.01944 0.00918 -2.16079 D8 3.11206 -0.00009 -0.01438 0.01272 -0.00166 3.11039 D9 -1.11659 -0.00014 -0.01415 0.01249 -0.00166 -1.11824 D10 0.98304 -0.00021 -0.01630 0.01299 -0.00331 0.97973 D11 -3.05314 0.00002 -0.01029 0.00194 -0.00835 -3.06149 D12 -1.01190 0.00006 -0.01103 0.00310 -0.00794 -1.01984 D13 1.12129 0.00019 -0.00844 0.00193 -0.00651 1.11478 D14 1.09685 -0.00011 -0.01287 0.00309 -0.00978 1.08707 D15 3.13809 -0.00007 -0.01362 0.00424 -0.00937 3.12872 D16 -1.01190 0.00006 -0.01102 0.00308 -0.00794 -1.01985 D17 -0.94441 -0.00015 -0.01212 0.00196 -0.01016 -0.95458 D18 1.09683 -0.00011 -0.01287 0.00312 -0.00975 1.08707 D19 -3.05316 0.00002 -0.01028 0.00195 -0.00833 -3.06149 D20 0.98308 -0.00021 -0.01631 0.01294 -0.00337 0.97972 D21 -2.16996 0.00009 -0.01025 0.01943 0.00917 -2.16079 D22 -1.11655 -0.00014 -0.01415 0.01243 -0.00172 -1.11826 D23 2.01359 0.00015 -0.00810 0.01892 0.01082 2.02441 D24 3.11209 -0.00009 -0.01439 0.01268 -0.00172 3.11038 D25 -0.04095 0.00020 -0.00834 0.01916 0.01083 -0.03013 D26 0.00971 -0.00001 -0.00191 -0.00093 -0.00284 0.00687 D27 -3.12774 -0.00045 -0.00634 -0.00513 -0.01147 -3.13921 D28 3.13939 0.00030 0.00439 0.00581 0.01021 -3.13359 D29 0.00194 -0.00015 -0.00004 0.00162 0.00158 0.00351 Item Value Threshold Converged? Maximum Force 0.000455 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.035614 0.001800 NO RMS Displacement 0.009006 0.001200 NO Predicted change in Energy=-1.621881D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.331705 0.808342 -2.101674 2 1 0 3.758670 -0.156429 -2.298847 3 1 0 4.025252 1.601745 -1.891189 4 6 0 2.031409 1.007109 -2.112258 5 1 0 1.367771 0.185024 -2.320305 6 6 0 1.356476 2.330102 -1.848681 7 1 0 2.100339 3.085941 -1.619333 8 1 0 0.831697 2.650670 -2.745079 9 6 0 0.332834 2.240233 -0.687310 10 1 0 -0.174742 3.197711 -0.601928 11 1 0 -0.418447 1.493576 -0.922483 12 6 0 0.994949 1.907967 0.626661 13 1 0 1.779654 2.580172 0.929805 14 6 0 0.681815 0.884636 1.391599 15 1 0 -0.090047 0.188197 1.119586 16 1 0 1.185978 0.696645 2.320279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073293 0.000000 3 H 1.074616 1.824397 0.000000 4 C 1.315443 2.090948 2.092337 0.000000 5 H 2.072043 2.415253 3.041947 1.076811 0.000000 6 C 2.506250 3.486548 2.766708 1.508416 2.196341 7 H 2.633700 3.704695 2.445820 2.137585 3.073001 8 H 3.171464 4.079962 3.468164 2.130977 2.558753 9 C 3.611643 4.480780 3.935854 2.536973 2.821640 10 H 4.500388 5.440727 4.674319 3.456434 3.795846 11 H 3.990448 4.697361 4.549346 2.766588 2.618547 12 C 3.756782 4.523104 3.951718 3.063898 3.433968 13 H 3.839025 4.672224 3.736046 3.433957 4.058275 14 C 4.385282 4.916324 4.740202 3.756783 3.839039 15 H 4.740199 5.159173 5.291368 3.951710 3.736053 16 H 4.916329 5.355633 5.159181 4.523111 4.672240 6 7 8 9 10 6 C 0.000000 7 H 1.085000 0.000000 8 H 1.087054 1.751062 0.000000 9 C 1.550710 2.169785 2.156789 0.000000 10 H 2.156796 2.494715 2.430076 1.087054 0.000000 11 H 2.169786 3.060312 2.494711 1.085000 1.751063 12 C 2.536970 2.766586 3.456427 1.508415 2.130973 13 H 2.821631 2.618540 3.795836 2.196340 2.558755 14 C 3.611642 3.990448 4.500383 2.506251 3.171460 15 H 3.935835 4.549329 4.674294 2.766686 3.468134 16 H 4.480790 4.697376 5.440734 3.486561 4.079974 11 12 13 14 15 11 H 0.000000 12 C 2.137581 0.000000 13 H 3.072997 1.076809 0.000000 14 C 2.633697 1.315443 2.072039 0.000000 15 H 2.445793 2.092320 3.041931 1.074611 0.000000 16 H 3.704698 2.090966 2.415273 1.073298 1.824397 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 2.184247 -0.986527 0.191679 2 1 0 2.660930 -1.812800 -0.300262 3 1 0 2.329538 -0.917041 1.254158 4 6 0 1.458452 -0.110536 -0.468814 5 1 0 1.329963 -0.217960 -1.532521 6 6 0 0.760991 1.075939 0.148553 7 1 0 0.921447 1.082522 1.221603 8 1 0 1.188902 1.992034 -0.250631 9 6 0 -0.760993 1.075940 -0.148550 10 1 0 -1.188913 1.992031 0.250635 11 1 0 -0.921451 1.082521 -1.221600 12 6 0 -1.458451 -0.110537 0.468813 13 1 0 -1.329951 -0.217973 1.532516 14 6 0 -2.184246 -0.986530 -0.191679 15 1 0 -2.329535 -0.917015 -1.254152 16 1 0 -2.660931 -1.812819 0.300241 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7364759 2.1906893 1.7857100 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 218.7718384994 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691665658 A.U. after 9 cycles Convg = 0.5675D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000301315 -0.000012393 0.000091432 2 1 -0.000011496 -0.000002369 0.000011192 3 1 -0.000009115 0.000022562 -0.000114073 4 6 -0.000384961 -0.000014634 0.000101834 5 1 -0.000016833 0.000016466 -0.000120064 6 6 0.000207426 0.000084666 -0.000036849 7 1 -0.000034984 0.000003609 0.000013646 8 1 -0.000001578 -0.000036002 0.000085397 9 6 -0.000160718 -0.000143541 0.000075674 10 1 0.000071860 -0.000050583 -0.000031650 11 1 0.000016389 0.000019136 -0.000028533 12 6 0.000205969 0.000239354 -0.000242367 13 1 -0.000065814 0.000088442 0.000054564 14 6 -0.000054774 -0.000292486 0.000103057 15 1 -0.000073570 0.000073295 0.000051414 16 1 0.000010885 0.000004477 -0.000014676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384961 RMS 0.000120533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000276287 RMS 0.000063169 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.33D-05 DEPred=-1.62D-05 R= 8.17D-01 SS= 1.41D+00 RLast= 4.32D-02 DXNew= 2.4000D+00 1.2951D-01 Trust test= 8.17D-01 RLast= 4.32D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00188 0.00237 0.00334 0.01262 0.01735 Eigenvalues --- 0.02681 0.02681 0.02902 0.03883 0.04004 Eigenvalues --- 0.04404 0.05338 0.05341 0.09095 0.09937 Eigenvalues --- 0.12706 0.12723 0.14570 0.15962 0.16000 Eigenvalues --- 0.16000 0.16000 0.16021 0.19961 0.21961 Eigenvalues --- 0.22000 0.23446 0.27504 0.28519 0.30353 Eigenvalues --- 0.36795 0.37137 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37240 0.37437 Eigenvalues --- 0.53930 0.60597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.11315195D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72028 0.19536 0.09371 -0.00935 Iteration 1 RMS(Cart)= 0.00366194 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000726 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02823 0.00000 0.00002 -0.00003 -0.00002 2.02821 R2 2.03073 -0.00001 0.00003 -0.00007 -0.00004 2.03069 R3 2.48583 0.00028 0.00027 0.00019 0.00045 2.48628 R4 2.03488 0.00002 0.00002 0.00002 0.00004 2.03491 R5 2.85049 -0.00006 -0.00030 0.00025 -0.00005 2.85044 R6 2.05035 -0.00002 -0.00010 0.00005 -0.00004 2.05031 R7 2.05423 -0.00008 0.00002 -0.00023 -0.00022 2.05402 R8 2.93042 0.00001 -0.00044 0.00051 0.00007 2.93049 R9 2.05424 -0.00008 0.00002 -0.00023 -0.00022 2.05402 R10 2.05035 -0.00002 -0.00010 0.00006 -0.00004 2.05031 R11 2.85049 -0.00006 -0.00029 0.00024 -0.00005 2.85044 R12 2.03487 0.00002 0.00002 0.00002 0.00004 2.03491 R13 2.48583 0.00028 0.00026 0.00019 0.00045 2.48628 R14 2.03072 -0.00001 0.00004 -0.00007 -0.00003 2.03069 R15 2.02824 -0.00001 0.00000 -0.00003 -0.00003 2.02821 A1 2.02963 0.00001 -0.00034 0.00051 0.00017 2.02980 A2 2.12654 -0.00001 0.00020 -0.00030 -0.00010 2.12644 A3 2.12701 0.00000 0.00013 -0.00020 -0.00007 2.12694 A4 2.08909 0.00004 0.00000 0.00017 0.00017 2.08926 A5 2.18146 -0.00007 0.00000 -0.00030 -0.00029 2.18117 A6 2.01263 0.00002 -0.00001 0.00013 0.00013 2.01276 A7 1.91895 0.00005 0.00046 0.00013 0.00059 1.91954 A8 1.90769 -0.00001 0.00013 -0.00056 -0.00043 1.90726 A9 1.95563 0.00000 -0.00032 0.00029 -0.00002 1.95560 A10 1.87533 0.00001 -0.00022 0.00039 0.00018 1.87550 A11 1.91201 -0.00001 -0.00013 0.00036 0.00023 1.91224 A12 1.89230 -0.00004 0.00007 -0.00062 -0.00055 1.89175 A13 1.89231 -0.00005 0.00006 -0.00062 -0.00056 1.89175 A14 1.91201 -0.00001 -0.00013 0.00036 0.00023 1.91224 A15 1.95562 0.00000 -0.00031 0.00029 -0.00002 1.95560 A16 1.87533 0.00001 -0.00022 0.00039 0.00017 1.87550 A17 1.90769 -0.00001 0.00013 -0.00056 -0.00043 1.90726 A18 1.91895 0.00005 0.00047 0.00013 0.00059 1.91954 A19 2.01263 0.00002 -0.00001 0.00014 0.00013 2.01276 A20 2.18147 -0.00007 -0.00001 -0.00029 -0.00030 2.18117 A21 2.08909 0.00005 0.00001 0.00016 0.00017 2.08926 A22 2.12699 0.00000 0.00015 -0.00020 -0.00005 2.12694 A23 2.12656 -0.00001 0.00019 -0.00031 -0.00012 2.12644 A24 2.02963 0.00001 -0.00034 0.00051 0.00017 2.02980 D1 0.00351 -0.00004 -0.00064 -0.00110 -0.00174 0.00177 D2 -3.13920 0.00002 0.00095 -0.00065 0.00030 -3.13890 D3 -3.13359 -0.00013 -0.00156 -0.00194 -0.00351 -3.13709 D4 0.00689 -0.00007 0.00002 -0.00150 -0.00147 0.00542 D5 -0.03013 -0.00004 -0.00526 0.00259 -0.00267 -0.03279 D6 2.02442 0.00000 -0.00518 0.00281 -0.00237 2.02205 D7 -2.16079 -0.00006 -0.00521 0.00184 -0.00337 -2.16416 D8 3.11039 0.00001 -0.00373 0.00302 -0.00071 3.10968 D9 -1.11824 0.00005 -0.00365 0.00324 -0.00041 -1.11866 D10 0.97973 -0.00001 -0.00368 0.00227 -0.00141 0.97831 D11 -3.06149 0.00004 0.00317 0.00090 0.00406 -3.05743 D12 -1.01984 0.00003 0.00287 0.00122 0.00408 -1.01575 D13 1.11478 0.00008 0.00316 0.00184 0.00499 1.11977 D14 1.08707 -0.00002 0.00288 0.00028 0.00316 1.09023 D15 3.12872 -0.00003 0.00258 0.00060 0.00318 3.13190 D16 -1.01985 0.00003 0.00287 0.00122 0.00409 -1.01576 D17 -0.95458 0.00000 0.00317 -0.00003 0.00314 -0.95144 D18 1.08707 -0.00002 0.00287 0.00029 0.00316 1.09023 D19 -3.06149 0.00004 0.00316 0.00090 0.00406 -3.05742 D20 0.97972 -0.00001 -0.00367 0.00227 -0.00140 0.97831 D21 -2.16079 -0.00006 -0.00520 0.00183 -0.00337 -2.16416 D22 -1.11826 0.00005 -0.00364 0.00324 -0.00039 -1.11866 D23 2.02441 0.00000 -0.00517 0.00281 -0.00236 2.02205 D24 3.11038 0.00001 -0.00372 0.00302 -0.00070 3.10968 D25 -0.03013 -0.00004 -0.00525 0.00259 -0.00267 -0.03280 D26 0.00687 -0.00007 0.00003 -0.00149 -0.00146 0.00542 D27 -3.13921 0.00002 0.00096 -0.00065 0.00031 -3.13891 D28 -3.13359 -0.00013 -0.00156 -0.00194 -0.00351 -3.13709 D29 0.00351 -0.00004 -0.00064 -0.00111 -0.00174 0.00177 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.010959 0.001800 NO RMS Displacement 0.003664 0.001200 NO Predicted change in Energy=-1.558736D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.332726 0.808087 -2.105301 2 1 0 3.759164 -0.156459 -2.304646 3 1 0 4.026697 1.601478 -1.896269 4 6 0 2.032201 1.007056 -2.113514 5 1 0 1.368046 0.185815 -2.323338 6 6 0 1.358267 2.329966 -1.847136 7 1 0 2.102163 3.085010 -1.615396 8 1 0 0.834290 2.652616 -2.743118 9 6 0 0.333059 2.237876 -0.687271 10 1 0 -0.176233 3.194413 -0.603032 11 1 0 -0.416419 1.489743 -0.923397 12 6 0 0.994076 1.908118 0.627853 13 1 0 1.777413 2.581810 0.931308 14 6 0 0.679828 0.886075 1.394469 15 1 0 -0.092895 0.190182 1.123567 16 1 0 1.182928 0.699853 2.324065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073283 0.000000 3 H 1.074597 1.824469 0.000000 4 C 1.315683 2.091100 2.092498 0.000000 5 H 2.072373 2.415563 3.042189 1.076831 0.000000 6 C 2.506243 3.486535 2.766519 1.508389 2.196417 7 H 2.634136 3.705110 2.446138 2.137969 3.073344 8 H 3.170375 4.078976 3.466050 2.130554 2.558558 9 C 3.612908 4.481845 3.938228 2.536961 2.821146 10 H 4.501573 5.441616 4.677021 3.455904 3.794195 11 H 3.989692 4.696096 4.549752 2.764979 2.616176 12 C 3.761580 4.528547 3.957526 3.066710 3.437398 13 H 3.845268 4.679407 3.743731 3.437399 4.062154 14 C 4.392304 4.924696 4.747872 3.761581 3.845269 15 H 4.747870 5.168284 5.299264 3.957525 3.743730 16 H 4.924696 5.366118 5.168285 4.528548 4.679408 6 7 8 9 10 6 C 0.000000 7 H 1.084977 0.000000 8 H 1.086940 1.751064 0.000000 9 C 1.550748 2.169972 2.156327 0.000000 10 H 2.156329 2.495583 2.427895 1.086940 0.000000 11 H 2.169973 3.060555 2.495583 1.084977 1.751064 12 C 2.536959 2.764977 3.455902 1.508388 2.130553 13 H 2.821145 2.616175 3.794193 2.196417 2.558557 14 C 3.612908 3.989691 4.501572 2.506243 3.170374 15 H 3.938226 4.549750 4.677019 2.766518 3.466048 16 H 4.481845 4.696096 5.441616 3.486537 4.078976 11 12 13 14 15 11 H 0.000000 12 C 2.137969 0.000000 13 H 3.073344 1.076830 0.000000 14 C 2.634136 1.315683 2.072373 0.000000 15 H 2.446137 2.092496 3.042187 1.074596 0.000000 16 H 3.705111 2.091102 2.415564 1.073284 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -2.187817 -0.985488 -0.191158 2 1 0 -2.666051 -1.810346 0.301626 3 1 0 -2.334419 -0.915603 -1.253411 4 6 0 -1.459993 -0.110277 0.468615 5 1 0 -1.332753 -0.216038 1.532659 6 6 0 -0.760692 1.074340 -0.150172 7 1 0 -0.919115 1.079293 -1.223509 8 1 0 -1.188584 1.991250 0.246847 9 6 0 0.760693 1.074340 0.150172 10 1 0 1.188586 1.991249 -0.246848 11 1 0 0.919117 1.079294 1.223509 12 6 0 1.459992 -0.110278 -0.468615 13 1 0 1.332753 -0.216039 -1.532658 14 6 0 2.187817 -0.985488 0.191158 15 1 0 2.334418 -0.915603 1.253410 16 1 0 2.666051 -1.810349 -0.301625 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7476745 2.1851572 1.7831980 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 218.7245370454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691666958 A.U. after 14 cycles Convg = 0.1790D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028949 0.000003086 -0.000019870 2 1 0.000003307 0.000000022 -0.000006306 3 1 -0.000007834 -0.000006765 0.000021364 4 6 0.000032983 0.000029338 0.000026845 5 1 -0.000002197 0.000007025 0.000016144 6 6 0.000026522 -0.000053457 -0.000059953 7 1 -0.000023500 -0.000021662 0.000015180 8 1 -0.000016028 0.000021179 -0.000007495 9 6 0.000002706 0.000017141 0.000083172 10 1 -0.000014509 0.000016710 -0.000016849 11 1 0.000033187 0.000009788 -0.000007703 12 6 -0.000021824 -0.000043584 -0.000017235 13 1 0.000003501 -0.000008234 -0.000015356 14 6 -0.000000721 0.000035188 -0.000003845 15 1 0.000018161 -0.000007390 -0.000012797 16 1 -0.000004803 0.000001616 0.000004706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083172 RMS 0.000024194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000036628 RMS 0.000014321 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.30D-06 DEPred=-1.56D-06 R= 8.34D-01 SS= 1.41D+00 RLast= 1.49D-02 DXNew= 2.4000D+00 4.4764D-02 Trust test= 8.34D-01 RLast= 1.49D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00185 0.00237 0.00323 0.01262 0.01729 Eigenvalues --- 0.02681 0.02681 0.03061 0.04004 0.04209 Eigenvalues --- 0.04772 0.05325 0.05340 0.09094 0.09868 Eigenvalues --- 0.12706 0.12706 0.14636 0.15917 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20338 0.21961 Eigenvalues --- 0.22000 0.23521 0.27377 0.28519 0.30300 Eigenvalues --- 0.36717 0.37202 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37295 0.37596 Eigenvalues --- 0.53930 0.61138 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.55013275D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81089 0.16331 0.02619 0.00455 -0.00494 Iteration 1 RMS(Cart)= 0.00081035 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02821 0.00000 0.00001 0.00000 0.00001 2.02822 R2 2.03069 -0.00001 0.00001 -0.00002 -0.00001 2.03068 R3 2.48628 -0.00003 -0.00008 0.00003 -0.00005 2.48623 R4 2.03491 -0.00001 0.00000 -0.00001 -0.00001 2.03491 R5 2.85044 -0.00004 -0.00002 -0.00011 -0.00013 2.85031 R6 2.05031 -0.00003 0.00000 -0.00006 -0.00006 2.05025 R7 2.05402 0.00002 0.00004 0.00000 0.00004 2.05406 R8 2.93049 0.00000 -0.00007 0.00008 0.00001 2.93050 R9 2.05402 0.00002 0.00004 0.00000 0.00004 2.05406 R10 2.05031 -0.00003 0.00000 -0.00006 -0.00006 2.05025 R11 2.85044 -0.00004 -0.00002 -0.00011 -0.00013 2.85031 R12 2.03491 -0.00001 0.00000 -0.00001 -0.00001 2.03491 R13 2.48628 -0.00003 -0.00008 0.00003 -0.00005 2.48623 R14 2.03069 -0.00001 0.00001 -0.00002 -0.00001 2.03068 R15 2.02821 0.00000 0.00001 0.00000 0.00000 2.02822 A1 2.02980 0.00000 -0.00007 0.00006 -0.00001 2.02979 A2 2.12644 0.00001 0.00004 0.00000 0.00004 2.12648 A3 2.12694 -0.00001 0.00002 -0.00005 -0.00003 2.12691 A4 2.08926 0.00000 -0.00005 0.00007 0.00002 2.08928 A5 2.18117 0.00001 0.00009 -0.00003 0.00006 2.18123 A6 2.01276 -0.00001 -0.00004 -0.00004 -0.00008 2.01267 A7 1.91954 0.00001 -0.00009 0.00007 -0.00002 1.91952 A8 1.90726 0.00002 0.00012 0.00009 0.00021 1.90747 A9 1.95560 -0.00002 -0.00007 0.00001 -0.00007 1.95553 A10 1.87550 0.00000 -0.00006 0.00010 0.00005 1.87555 A11 1.91224 -0.00001 -0.00007 -0.00014 -0.00022 1.91203 A12 1.89175 0.00000 0.00018 -0.00012 0.00005 1.89180 A13 1.89175 0.00000 0.00018 -0.00013 0.00005 1.89180 A14 1.91224 -0.00001 -0.00007 -0.00014 -0.00022 1.91203 A15 1.95560 -0.00002 -0.00007 0.00001 -0.00006 1.95553 A16 1.87550 0.00000 -0.00006 0.00010 0.00004 1.87555 A17 1.90726 0.00002 0.00012 0.00010 0.00022 1.90747 A18 1.91954 0.00001 -0.00009 0.00007 -0.00002 1.91952 A19 2.01276 -0.00001 -0.00004 -0.00004 -0.00008 2.01267 A20 2.18117 0.00001 0.00009 -0.00003 0.00006 2.18123 A21 2.08926 0.00000 -0.00005 0.00007 0.00002 2.08928 A22 2.12694 -0.00001 0.00002 -0.00005 -0.00003 2.12691 A23 2.12644 0.00001 0.00004 -0.00001 0.00004 2.12648 A24 2.02980 0.00000 -0.00007 0.00006 -0.00001 2.02979 D1 0.00177 0.00001 0.00024 -0.00013 0.00011 0.00188 D2 -3.13890 0.00000 0.00010 -0.00006 0.00005 -3.13886 D3 -3.13709 0.00002 0.00043 0.00004 0.00047 -3.13663 D4 0.00542 0.00002 0.00029 0.00011 0.00040 0.00582 D5 -0.03279 -0.00001 0.00023 0.00017 0.00041 -0.03239 D6 2.02205 0.00001 0.00018 0.00039 0.00057 2.02263 D7 -2.16416 0.00001 0.00044 0.00031 0.00074 -2.16342 D8 3.10968 -0.00001 0.00010 0.00024 0.00034 3.11002 D9 -1.11866 0.00001 0.00005 0.00046 0.00051 -1.11815 D10 0.97831 0.00001 0.00030 0.00037 0.00068 0.97899 D11 -3.05743 0.00000 0.00037 0.00008 0.00044 -3.05698 D12 -1.01575 -0.00001 0.00036 0.00005 0.00041 -1.01535 D13 1.11977 -0.00002 0.00014 0.00004 0.00018 1.11995 D14 1.09023 0.00001 0.00058 0.00009 0.00067 1.09090 D15 3.13190 0.00000 0.00057 0.00006 0.00063 3.13253 D16 -1.01576 -0.00001 0.00036 0.00005 0.00041 -1.01535 D17 -0.95144 0.00001 0.00059 0.00012 0.00070 -0.95073 D18 1.09023 0.00001 0.00058 0.00009 0.00067 1.09090 D19 -3.05742 0.00000 0.00037 0.00008 0.00044 -3.05698 D20 0.97831 0.00001 0.00030 0.00037 0.00068 0.97899 D21 -2.16416 0.00001 0.00044 0.00031 0.00074 -2.16342 D22 -1.11866 0.00001 0.00005 0.00046 0.00051 -1.11815 D23 2.02205 0.00001 0.00018 0.00040 0.00058 2.02263 D24 3.10968 -0.00001 0.00010 0.00024 0.00034 3.11002 D25 -0.03280 -0.00001 0.00023 0.00017 0.00041 -0.03239 D26 0.00542 0.00002 0.00029 0.00011 0.00040 0.00582 D27 -3.13891 0.00000 0.00010 -0.00005 0.00005 -3.13886 D28 -3.13709 0.00002 0.00042 0.00004 0.00046 -3.13663 D29 0.00177 0.00001 0.00024 -0.00013 0.00012 0.00188 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003197 0.001800 NO RMS Displacement 0.000810 0.001200 YES Predicted change in Energy=-6.239513D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.332300 0.807748 -2.104651 2 1 0 3.758588 -0.156850 -2.304082 3 1 0 4.026353 1.600782 -1.894578 4 6 0 2.031871 1.007135 -2.113601 5 1 0 1.367565 0.186180 -2.324037 6 6 0 1.358147 2.330074 -1.847238 7 1 0 2.102119 3.084908 -1.615197 8 1 0 0.834253 2.653062 -2.743174 9 6 0 0.332968 2.238030 -0.687336 10 1 0 -0.176597 3.194465 -0.603293 11 1 0 -0.416223 1.489657 -0.923476 12 6 0 0.994090 1.908428 0.627694 13 1 0 1.776953 2.582610 0.931269 14 6 0 0.680575 0.886017 1.394070 15 1 0 -0.091379 0.189424 1.122797 16 1 0 1.183727 0.699969 2.323677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073286 0.000000 3 H 1.074590 1.824462 0.000000 4 C 1.315656 2.091099 2.092450 0.000000 5 H 2.072356 2.415586 3.042152 1.076826 0.000000 6 C 2.506196 3.486491 2.766484 1.508318 2.196294 7 H 2.634078 3.705057 2.446091 2.137868 3.073215 8 H 3.170668 4.079233 3.466542 2.130663 2.558438 9 C 3.612545 4.481539 3.937589 2.536850 2.821218 10 H 4.501427 5.441477 4.676754 3.455832 3.794097 11 H 3.988935 4.695328 4.548832 2.764488 2.615822 12 C 3.760908 4.528039 3.956150 3.066598 3.437781 13 H 3.845263 4.679639 3.742886 3.437782 4.062942 14 C 4.390765 4.923217 4.745558 3.760908 3.845263 15 H 4.745558 5.165815 5.296432 3.956150 3.742886 16 H 4.923217 5.364718 5.165816 4.528039 4.679639 6 7 8 9 10 6 C 0.000000 7 H 1.084948 0.000000 8 H 1.086963 1.751087 0.000000 9 C 1.550753 2.169798 2.156388 0.000000 10 H 2.156387 2.495696 2.427761 1.086962 0.000000 11 H 2.169798 3.060286 2.495697 1.084948 1.751087 12 C 2.536851 2.764488 3.455833 1.508318 2.130664 13 H 2.821219 2.615823 3.794098 2.196295 2.558438 14 C 3.612545 3.988935 4.501428 2.506197 3.170668 15 H 3.937590 4.548832 4.676755 2.766485 3.466543 16 H 4.481539 4.695328 5.441478 3.486491 4.079233 11 12 13 14 15 11 H 0.000000 12 C 2.137869 0.000000 13 H 3.073215 1.076826 0.000000 14 C 2.634079 1.315655 2.072356 0.000000 15 H 2.446092 2.092450 3.042152 1.074590 0.000000 16 H 3.705058 2.091099 2.415586 1.073286 1.824462 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 2.187034 -0.985812 0.191271 2 1 0 2.665350 -1.810586 -0.301585 3 1 0 2.332655 -0.916684 1.253702 4 6 0 1.459961 -0.110038 -0.468527 5 1 0 1.333315 -0.215244 -1.532692 6 6 0 0.760675 1.074488 0.150277 7 1 0 0.918715 1.079119 1.223643 8 1 0 1.188620 1.991566 -0.246357 9 6 0 -0.760674 1.074488 -0.150277 10 1 0 -1.188618 1.991567 0.246357 11 1 0 -0.918714 1.079120 -1.223643 12 6 0 -1.459962 -0.110038 0.468527 13 1 0 -1.333316 -0.215244 1.532692 14 6 0 -2.187035 -0.985812 -0.191271 15 1 0 -2.332655 -0.916684 -1.253702 16 1 0 -2.665352 -1.810584 0.301585 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7456997 2.1861570 1.7836945 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 218.7352336860 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691667020 A.U. after 14 cycles Convg = 0.1808D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002829 -0.000005535 0.000007571 2 1 -0.000000704 0.000001267 -0.000002546 3 1 -0.000001087 0.000001455 -0.000001412 4 6 -0.000004299 0.000005424 -0.000003197 5 1 0.000000858 -0.000001051 0.000001126 6 6 0.000023932 0.000000381 -0.000020643 7 1 -0.000002321 0.000000406 -0.000001552 8 1 -0.000001376 0.000000725 0.000003012 9 6 -0.000019287 -0.000006015 0.000024258 10 1 0.000001368 -0.000000785 -0.000002853 11 1 -0.000000227 0.000002764 -0.000000435 12 6 -0.000004346 0.000005306 -0.000003786 13 1 0.000001046 -0.000001359 0.000000371 14 6 0.000006947 -0.000006776 0.000000207 15 1 -0.000001380 0.000001741 -0.000000581 16 1 -0.000001951 0.000002053 0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024258 RMS 0.000007037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000025165 RMS 0.000003418 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -6.14D-08 DEPred=-6.24D-08 R= 9.84D-01 Trust test= 9.84D-01 RLast= 2.72D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00175 0.00237 0.00334 0.01262 0.01750 Eigenvalues --- 0.02681 0.02681 0.03027 0.04005 0.04301 Eigenvalues --- 0.04940 0.05340 0.05345 0.09093 0.09479 Eigenvalues --- 0.12705 0.12791 0.14686 0.15949 0.15998 Eigenvalues --- 0.16000 0.16000 0.16004 0.20136 0.21961 Eigenvalues --- 0.22000 0.23135 0.27480 0.28519 0.30932 Eigenvalues --- 0.36726 0.37199 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37348 0.37838 Eigenvalues --- 0.53930 0.61322 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.77183603D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.03213 -0.01557 -0.00533 -0.00668 -0.00454 Iteration 1 RMS(Cart)= 0.00023671 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02822 0.00000 0.00000 0.00000 0.00000 2.02822 R2 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R3 2.48623 0.00000 -0.00001 0.00001 0.00000 2.48623 R4 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R5 2.85031 0.00000 0.00001 -0.00003 -0.00002 2.85029 R6 2.05025 0.00000 0.00000 -0.00001 -0.00001 2.05025 R7 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R8 2.93050 0.00003 0.00002 0.00008 0.00010 2.93060 R9 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R10 2.05025 0.00000 0.00000 -0.00001 -0.00001 2.05025 R11 2.85031 0.00000 0.00001 -0.00003 -0.00002 2.85029 R12 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R13 2.48623 0.00000 -0.00001 0.00001 0.00000 2.48623 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 A1 2.02979 0.00000 0.00002 0.00000 0.00001 2.02981 A2 2.12648 0.00000 -0.00001 0.00001 0.00000 2.12648 A3 2.12691 0.00000 -0.00001 -0.00001 -0.00002 2.12690 A4 2.08928 0.00000 0.00000 -0.00001 -0.00001 2.08927 A5 2.18123 0.00000 0.00000 0.00000 0.00000 2.18124 A6 2.01267 0.00000 0.00000 0.00000 0.00000 2.01267 A7 1.91952 0.00000 -0.00001 0.00004 0.00002 1.91954 A8 1.90747 0.00000 0.00000 0.00003 0.00003 1.90750 A9 1.95553 0.00000 0.00001 -0.00002 -0.00002 1.95552 A10 1.87555 0.00000 0.00001 -0.00001 0.00000 1.87555 A11 1.91203 0.00000 0.00000 -0.00001 -0.00001 1.91202 A12 1.89180 0.00000 0.00000 -0.00002 -0.00003 1.89177 A13 1.89180 0.00000 0.00000 -0.00002 -0.00003 1.89177 A14 1.91203 0.00000 0.00000 -0.00001 -0.00001 1.91202 A15 1.95553 0.00000 0.00001 -0.00002 -0.00002 1.95552 A16 1.87555 0.00000 0.00001 -0.00001 0.00000 1.87555 A17 1.90747 0.00000 0.00000 0.00003 0.00003 1.90750 A18 1.91952 0.00000 -0.00001 0.00004 0.00002 1.91954 A19 2.01267 0.00000 0.00000 0.00000 0.00000 2.01267 A20 2.18123 0.00000 0.00000 0.00000 0.00000 2.18124 A21 2.08928 0.00000 0.00000 -0.00001 -0.00001 2.08927 A22 2.12691 0.00000 -0.00001 -0.00001 -0.00002 2.12690 A23 2.12648 0.00000 -0.00001 0.00001 0.00000 2.12648 A24 2.02979 0.00000 0.00002 0.00000 0.00001 2.02981 D1 0.00188 0.00000 0.00000 0.00013 0.00013 0.00201 D2 -3.13886 0.00000 -0.00002 0.00004 0.00002 -3.13883 D3 -3.13663 0.00000 0.00001 0.00000 0.00000 -3.13663 D4 0.00582 0.00000 -0.00001 -0.00009 -0.00010 0.00571 D5 -0.03239 0.00000 0.00021 0.00010 0.00031 -0.03208 D6 2.02263 0.00000 0.00022 0.00012 0.00034 2.02297 D7 -2.16342 0.00000 0.00022 0.00010 0.00031 -2.16310 D8 3.11002 0.00000 0.00020 0.00001 0.00021 3.11023 D9 -1.11815 0.00000 0.00020 0.00004 0.00024 -1.11791 D10 0.97899 0.00000 0.00020 0.00001 0.00021 0.97921 D11 -3.05698 0.00000 0.00004 0.00001 0.00005 -3.05693 D12 -1.01535 0.00000 0.00005 -0.00002 0.00003 -1.01532 D13 1.11995 0.00000 0.00004 0.00001 0.00004 1.12000 D14 1.09090 0.00000 0.00005 -0.00001 0.00004 1.09094 D15 3.13253 0.00000 0.00006 -0.00005 0.00002 3.13255 D16 -1.01535 0.00000 0.00005 -0.00002 0.00003 -1.01532 D17 -0.95073 0.00000 0.00004 0.00002 0.00005 -0.95068 D18 1.09090 0.00000 0.00005 -0.00001 0.00004 1.09094 D19 -3.05698 0.00000 0.00004 0.00001 0.00005 -3.05693 D20 0.97899 0.00000 0.00020 0.00001 0.00021 0.97921 D21 -2.16342 0.00000 0.00022 0.00010 0.00031 -2.16310 D22 -1.11815 0.00000 0.00020 0.00003 0.00024 -1.11791 D23 2.02263 0.00000 0.00022 0.00012 0.00034 2.02297 D24 3.11002 0.00000 0.00020 0.00001 0.00021 3.11023 D25 -0.03239 0.00000 0.00021 0.00010 0.00031 -0.03208 D26 0.00582 0.00000 -0.00001 -0.00009 -0.00010 0.00571 D27 -3.13886 0.00000 -0.00002 0.00004 0.00002 -3.13883 D28 -3.13663 0.00000 0.00001 0.00000 0.00000 -3.13663 D29 0.00188 0.00000 0.00000 0.00013 0.00013 0.00201 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000873 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-3.290073D-09 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) 1.0849 -DE/DX = 0.0 ! ! R7 R(6,8) 1.087 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.087 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0849 -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) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2986 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8382 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.863 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7068 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9755 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3177 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9805 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.2902 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.0439 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4609 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.551 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3922 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3921 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.551 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.0439 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4609 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.2902 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9805 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3177 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.9755 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7068 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.863 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8382 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2986 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.1079 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.8433 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.7156 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.3332 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -1.8558 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 115.888 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -123.9548 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 178.1912 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -64.0651 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 56.0922 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -175.1522 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.1752 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 64.1687 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 62.5039 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 179.4809 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.1752 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -54.473 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.5039 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -175.1522 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 56.0922 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -123.9548 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -64.065 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 115.888 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 178.1912 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -1.8557 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.3332 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.8432 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.7157 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1079 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.332300 0.807748 -2.104651 2 1 0 3.758588 -0.156850 -2.304082 3 1 0 4.026353 1.600782 -1.894578 4 6 0 2.031871 1.007135 -2.113601 5 1 0 1.367565 0.186180 -2.324037 6 6 0 1.358147 2.330074 -1.847238 7 1 0 2.102119 3.084908 -1.615197 8 1 0 0.834253 2.653062 -2.743174 9 6 0 0.332968 2.238030 -0.687336 10 1 0 -0.176597 3.194465 -0.603293 11 1 0 -0.416223 1.489657 -0.923476 12 6 0 0.994090 1.908428 0.627694 13 1 0 1.776953 2.582610 0.931269 14 6 0 0.680575 0.886017 1.394070 15 1 0 -0.091379 0.189424 1.122797 16 1 0 1.183727 0.699969 2.323677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073286 0.000000 3 H 1.074590 1.824462 0.000000 4 C 1.315656 2.091099 2.092450 0.000000 5 H 2.072356 2.415586 3.042152 1.076826 0.000000 6 C 2.506196 3.486491 2.766484 1.508318 2.196294 7 H 2.634078 3.705057 2.446091 2.137868 3.073215 8 H 3.170668 4.079233 3.466542 2.130663 2.558438 9 C 3.612545 4.481539 3.937589 2.536850 2.821218 10 H 4.501427 5.441477 4.676754 3.455832 3.794097 11 H 3.988935 4.695328 4.548832 2.764488 2.615822 12 C 3.760908 4.528039 3.956150 3.066598 3.437781 13 H 3.845263 4.679639 3.742886 3.437782 4.062942 14 C 4.390765 4.923217 4.745558 3.760908 3.845263 15 H 4.745558 5.165815 5.296432 3.956150 3.742886 16 H 4.923217 5.364718 5.165816 4.528039 4.679639 6 7 8 9 10 6 C 0.000000 7 H 1.084948 0.000000 8 H 1.086963 1.751087 0.000000 9 C 1.550753 2.169798 2.156388 0.000000 10 H 2.156387 2.495696 2.427761 1.086962 0.000000 11 H 2.169798 3.060286 2.495697 1.084948 1.751087 12 C 2.536851 2.764488 3.455833 1.508318 2.130664 13 H 2.821219 2.615823 3.794098 2.196295 2.558438 14 C 3.612545 3.988935 4.501428 2.506197 3.170668 15 H 3.937590 4.548832 4.676755 2.766485 3.466543 16 H 4.481539 4.695328 5.441478 3.486491 4.079233 11 12 13 14 15 11 H 0.000000 12 C 2.137869 0.000000 13 H 3.073215 1.076826 0.000000 14 C 2.634079 1.315655 2.072356 0.000000 15 H 2.446092 2.092450 3.042152 1.074590 0.000000 16 H 3.705058 2.091099 2.415586 1.073286 1.824462 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 2.187034 -0.985812 0.191271 2 1 0 2.665350 -1.810586 -0.301585 3 1 0 2.332655 -0.916684 1.253702 4 6 0 1.459961 -0.110038 -0.468527 5 1 0 1.333315 -0.215244 -1.532692 6 6 0 0.760675 1.074488 0.150277 7 1 0 0.918715 1.079119 1.223643 8 1 0 1.188620 1.991566 -0.246357 9 6 0 -0.760674 1.074488 -0.150277 10 1 0 -1.188618 1.991567 0.246357 11 1 0 -0.918714 1.079120 -1.223643 12 6 0 -1.459962 -0.110038 0.468527 13 1 0 -1.333316 -0.215244 1.532692 14 6 0 -2.187035 -0.985812 -0.191271 15 1 0 -2.332655 -0.916684 -1.253702 16 1 0 -2.665352 -1.810584 0.301585 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7456997 2.1861570 1.7836945 ********************************************************************** 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 -1.04819 -0.97733 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64665 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59900 -0.55352 -0.52383 -0.49999 -0.47374 Alpha occ. eigenvalues -- -0.46621 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19002 0.19677 0.28444 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32442 0.33117 0.35708 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44022 0.50063 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94759 0.94784 1.01702 1.02382 1.05185 Alpha virt. eigenvalues -- 1.08796 1.09198 1.12181 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23008 1.27925 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37256 1.40326 1.40430 1.44115 Alpha virt. eigenvalues -- 1.46236 1.48697 1.62136 1.62820 1.65842 Alpha virt. eigenvalues -- 1.72970 1.76957 1.97847 2.18681 2.25557 Alpha virt. eigenvalues -- 2.49059 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187656 0.396373 0.399978 0.549017 -0.040203 -0.078344 2 H 0.396373 0.467188 -0.021818 -0.051146 -0.002165 0.002631 3 H 0.399978 -0.021818 0.472002 -0.055067 0.002328 -0.001964 4 C 0.549017 -0.051146 -0.055067 5.266733 0.398150 0.267076 5 H -0.040203 -0.002165 0.002328 0.398150 0.461018 -0.041264 6 C -0.078344 0.002631 -0.001964 0.267076 -0.041264 5.458662 7 H 0.001954 0.000056 0.002358 -0.050531 0.002267 0.391221 8 H 0.000531 -0.000064 0.000080 -0.048818 -0.000153 0.387704 9 C 0.000849 -0.000071 0.000001 -0.090298 -0.000405 0.248405 10 H -0.000049 0.000001 0.000000 0.003923 -0.000024 -0.045026 11 H 0.000080 0.000001 0.000004 -0.001258 0.001946 -0.041203 12 C 0.000695 0.000006 0.000027 0.001767 0.000186 -0.090298 13 H 0.000060 0.000001 0.000028 0.000186 0.000019 -0.000405 14 C -0.000064 0.000004 0.000000 0.000695 0.000060 0.000849 15 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 16 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 7 8 9 10 11 12 1 C 0.001954 0.000531 0.000849 -0.000049 0.000080 0.000695 2 H 0.000056 -0.000064 -0.000071 0.000001 0.000001 0.000006 3 H 0.002358 0.000080 0.000001 0.000000 0.000004 0.000027 4 C -0.050531 -0.048818 -0.090298 0.003923 -0.001258 0.001767 5 H 0.002267 -0.000153 -0.000405 -0.000024 0.001946 0.000186 6 C 0.391221 0.387704 0.248405 -0.045026 -0.041203 -0.090298 7 H 0.501015 -0.023222 -0.041203 -0.001295 0.002909 -0.001258 8 H -0.023222 0.503808 -0.045026 -0.001409 -0.001295 0.003923 9 C -0.041203 -0.045026 5.458662 0.387704 0.391221 0.267076 10 H -0.001295 -0.001409 0.387704 0.503808 -0.023222 -0.048818 11 H 0.002909 -0.001295 0.391221 -0.023222 0.501015 -0.050531 12 C -0.001258 0.003923 0.267076 -0.048818 -0.050531 5.266732 13 H 0.001946 -0.000024 -0.041264 -0.000153 0.002267 0.398150 14 C 0.000080 -0.000049 -0.078344 0.000531 0.001955 0.549017 15 H 0.000004 0.000000 -0.001964 0.000080 0.002358 -0.055067 16 H 0.000001 0.000001 0.002631 -0.000064 0.000056 -0.051146 13 14 15 16 1 C 0.000060 -0.000064 0.000000 0.000004 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 0.000027 0.000006 5 H 0.000019 0.000060 0.000028 0.000001 6 C -0.000405 0.000849 0.000001 -0.000071 7 H 0.001946 0.000080 0.000004 0.000001 8 H -0.000024 -0.000049 0.000000 0.000001 9 C -0.041264 -0.078344 -0.001964 0.002631 10 H -0.000153 0.000531 0.000080 -0.000064 11 H 0.002267 0.001955 0.002358 0.000056 12 C 0.398150 0.549017 -0.055067 -0.051146 13 H 0.461018 -0.040203 0.002328 -0.002165 14 C -0.040203 5.187656 0.399978 0.396373 15 H 0.002328 0.399978 0.472001 -0.021818 16 H -0.002165 0.396373 -0.021818 0.467188 Mulliken atomic charges: 1 1 C -0.418539 2 H 0.209005 3 H 0.202044 4 C -0.190459 5 H 0.218210 6 C -0.457973 7 H 0.213697 8 H 0.224014 9 C -0.457973 10 H 0.224014 11 H 0.213697 12 C -0.190459 13 H 0.218210 14 C -0.418539 15 H 0.202044 16 H 0.209005 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007490 4 C 0.027751 6 C -0.020261 9 C -0.020261 12 C 0.027751 14 C -0.007490 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8851 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3805 Z= 0.0000 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7334 YY= -38.3916 ZZ= -36.3684 XY= 0.0000 XZ= 0.6205 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9023 YY= 0.4396 ZZ= 2.4628 XY= 0.0000 XZ= 0.6205 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2404 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2196 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8674 YYZ= 0.0000 XYZ= 0.3108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2929 YYYY= -250.2560 ZZZZ= -92.9452 XXXY= 0.0000 XXXZ= 8.4666 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 3.2528 ZZZY= 0.0000 XXYY= -136.6812 XXZZ= -121.0470 YYZZ= -59.6631 XXYZ= 0.0000 YYXZ= -3.8738 ZZXY= 0.0000 N-N= 2.187352336860D+02 E-N=-9.757214734898D+02 KE= 2.312793393023D+02 1|1|UNPC-CHWS-LAP44|FOpt|RHF|3-21G|C6H10|JA2209|08-Feb-2012|0||# opt h f/3-21g geom=connectivity||Title Card Required||0,1|C,3.3322998572,0.8 077479565,-2.104651055|H,3.7585875809,-0.1568503413,-2.3040821105|H,4. 0263532243,1.6007816046,-1.8945775381|C,2.0318714498,1.0071352947,-2.1 136014383|H,1.3675651038,0.1861799322,-2.3240369029|C,1.3581465778,2.3 300741229,-1.8472378598|H,2.1021189469,3.0849081295,-1.6151973741|H,0. 8342531057,2.6530622062,-2.7431741357|C,0.3329684383,2.238030152,-0.68 73356557|H,-0.1765968523,3.1944649079,-0.6032933736|H,-0.4162231334,1. 4896574968,-0.9234763409|C,0.9940904122,1.9084284,0.6276941746|H,1.776 9534973,2.5826104333,0.9312691743|C,0.6805753683,0.8860168335,1.394070 2482|H,-0.0913788676,0.1894243112,1.1227971723|H,1.1837269906,0.699968 86,2.3236767453||Version=IA32W-G09RevB.01|State=1-A|HF=-231.691667|RMS D=1.808e-009|RMSF=7.037e-006|Dipole=-0.0843388,0.1044113,-0.0662567|Qu adrupole=0.4488423,1.0207912,-1.4696335,0.9266563,1.3049275,-0.0859213 |PG=C01 [X(C6H10)]||@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 08 12:49:44 2012.