Entering Link 1 = C:\G09W\l1.exe PID= 2688. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64W-G09RevC.01 23-Sep-2011 07-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\fc1510\Year 3\3rdyearlabmodule3\BOAT5_TS_321G_MINIMIZE_FRE .chk -------------------------------------- # opt freq rhf/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=1,16=1,25=1,30=1,71=1,116=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=1,16=1,25=1,30=1,71=1,116=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; --------------------- BOAT_TS_321G_MINIMIZE --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.78847 1.09915 -0.23651 C 1.41385 -0.09586 0.44303 C 2.12417 -1.01559 -0.17428 C -2.12424 -1.01548 -0.1747 C -1.41367 -0.09619 0.44298 C -0.78857 1.09938 -0.23583 H 1.13819 2.00241 0.25276 H 1.26027 -0.17013 1.5052 H -1.25961 -0.17126 1.50503 H -1.13572 1.14035 -1.26102 H -1.13764 2.00218 0.25475 H 1.13477 1.13885 -1.26203 H 2.55566 -1.84571 0.35185 H 2.30084 -0.97936 -1.23372 H -2.30141 -0.97849 -1.23403 H -2.55546 -1.84599 0.35104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5103 estimate D2E/DX2 ! ! R2 R(1,6) 1.577 estimate D2E/DX2 ! ! R3 R(1,7) 1.0852 estimate D2E/DX2 ! ! R4 R(1,12) 1.0831 estimate D2E/DX2 ! ! R5 R(2,3) 1.3159 estimate D2E/DX2 ! ! R6 R(2,8) 1.0758 estimate D2E/DX2 ! ! R7 R(3,4) 4.2484 estimate D2E/DX2 ! ! R8 R(3,13) 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.3159 estimate D2E/DX2 ! ! R11 R(4,15) 1.0747 estimate D2E/DX2 ! ! R12 R(4,16) 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.5103 estimate D2E/DX2 ! ! R14 R(5,9) 1.0758 estimate D2E/DX2 ! ! R15 R(6,10) 1.0831 estimate D2E/DX2 ! ! R16 R(6,11) 1.0852 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.457 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.8025 estimate D2E/DX2 ! ! A3 A(2,1,12) 108.8216 estimate D2E/DX2 ! ! A4 A(6,1,7) 108.7815 estimate D2E/DX2 ! ! A5 A(6,1,12) 108.6699 estimate D2E/DX2 ! ! A6 A(7,1,12) 107.058 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.4364 estimate D2E/DX2 ! ! A8 A(1,2,8) 116.0881 estimate D2E/DX2 ! ! A9 A(3,2,8) 119.4727 estimate D2E/DX2 ! ! A10 A(2,3,4) 57.3316 estimate D2E/DX2 ! ! A11 A(2,3,13) 121.8438 estimate D2E/DX2 ! ! A12 A(2,3,14) 121.8468 estimate D2E/DX2 ! ! A13 A(4,3,13) 113.7079 estimate D2E/DX2 ! ! A14 A(4,3,14) 99.4563 estimate D2E/DX2 ! ! A15 A(13,3,14) 116.3089 estimate D2E/DX2 ! ! A16 A(3,4,5) 57.3148 estimate D2E/DX2 ! ! A17 A(3,4,15) 99.4946 estimate D2E/DX2 ! ! A18 A(3,4,16) 113.6832 estimate D2E/DX2 ! ! A19 A(5,4,15) 121.8484 estimate D2E/DX2 ! ! A20 A(5,4,16) 121.8421 estimate D2E/DX2 ! ! A21 A(15,4,16) 116.309 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.4419 estimate D2E/DX2 ! ! A23 A(4,5,9) 119.4711 estimate D2E/DX2 ! ! A24 A(6,5,9) 116.0843 estimate D2E/DX2 ! ! A25 A(1,6,5) 114.4547 estimate D2E/DX2 ! ! A26 A(1,6,10) 108.6691 estimate D2E/DX2 ! ! A27 A(1,6,11) 108.7831 estimate D2E/DX2 ! ! A28 A(5,6,10) 108.8261 estimate D2E/DX2 ! ! A29 A(5,6,11) 108.7998 estimate D2E/DX2 ! ! A30 A(10,6,11) 107.0577 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 114.0527 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -66.5576 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -124.0437 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 55.3459 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -7.7206 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 171.669 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.061 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -121.9211 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 121.8502 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -121.976 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 116.1639 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -0.0649 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 121.7953 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -0.0647 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -116.2935 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -80.9749 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 179.5853 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -0.6776 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 99.6547 estimate D2E/DX2 ! ! D20 D(8,2,3,13) 0.2149 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 179.952 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -0.021 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 121.873 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -113.7906 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 113.7413 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -124.3647 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -0.0283 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -121.9347 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -0.0406 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 124.2958 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 81.0141 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -99.6144 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 0.6769 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -179.9516 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -179.5861 estimate D2E/DX2 ! ! D36 D(16,4,5,9) -0.2146 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -114.0182 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 7.756 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 124.0798 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 66.5911 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -171.6348 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -55.311 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788472 1.099148 -0.236506 2 6 0 1.413853 -0.095864 0.443029 3 6 0 2.124166 -1.015591 -0.174285 4 6 0 -2.124239 -1.015481 -0.174698 5 6 0 -1.413672 -0.096189 0.442976 6 6 0 -0.788572 1.099382 -0.235832 7 1 0 1.138192 2.002409 0.252763 8 1 0 1.260271 -0.170125 1.505200 9 1 0 -1.259614 -0.171263 1.505028 10 1 0 -1.135720 1.140347 -1.261020 11 1 0 -1.137635 2.002182 0.254753 12 1 0 1.134770 1.138853 -1.262029 13 1 0 2.555663 -1.845706 0.351846 14 1 0 2.300835 -0.979357 -1.233720 15 1 0 -2.301410 -0.978490 -1.234035 16 1 0 -2.555456 -1.845989 0.351038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510273 0.000000 3 C 2.502014 1.315872 0.000000 4 C 3.599911 3.707476 4.248406 0.000000 5 C 2.596144 2.827526 3.707103 1.315874 0.000000 6 C 1.577044 2.596178 3.600131 2.502077 1.510271 7 H 1.085159 2.124840 3.203567 4.464733 3.309427 8 H 2.206170 1.075783 2.069250 3.871898 2.878153 9 H 2.973473 2.877665 3.870781 2.069242 1.075790 10 H 2.180331 3.306407 4.056590 2.608613 2.123648 11 H 2.183276 3.308676 4.464345 3.203764 2.124802 12 H 1.083143 2.123591 2.608395 4.055192 3.305590 13 H 3.484435 2.091409 1.073356 4.782050 4.338748 14 H 2.757148 2.092555 1.074676 4.550177 4.169995 15 H 3.854739 4.170701 4.550843 1.074686 2.092581 16 H 4.494541 4.338988 4.781673 1.073355 2.091393 6 7 8 9 10 6 C 0.000000 7 H 2.183255 0.000000 8 H 2.973314 2.510659 0.000000 9 H 2.206131 3.470230 2.519885 0.000000 10 H 1.083144 2.864501 3.887170 3.063771 0.000000 11 H 1.085157 2.275828 3.468788 2.510365 1.743654 12 H 2.180340 1.743657 3.063778 3.886655 2.270491 13 H 4.494754 4.102077 2.411605 4.323184 5.014395 14 H 3.855045 3.528782 3.039624 4.564050 4.037797 15 H 2.757288 4.788234 4.565351 3.039641 2.418477 16 H 3.484466 5.335060 4.324395 2.411557 3.678666 11 12 13 14 15 11 H 0.000000 12 H 2.865273 0.000000 13 H 5.334428 3.678467 0.000000 14 H 4.788340 2.418124 1.824697 0.000000 15 H 3.529201 4.036242 5.182493 4.602245 0.000000 16 H 4.102183 5.012887 5.111119 5.181320 1.824705 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 0.788438 1.111497 -0.133785 2 6 0 1.413883 -0.137181 0.441147 3 6 0 2.124178 -1.000794 -0.252518 4 6 0 -2.124227 -1.000754 -0.252682 5 6 0 -1.413643 -0.137570 0.441225 6 6 0 -0.788606 1.111633 -0.133006 7 1 0 1.138169 1.969670 0.430836 8 1 0 1.260364 -0.301910 1.493100 9 1 0 -1.259521 -0.303091 1.492973 10 1 0 -1.135814 1.240017 -1.150927 11 1 0 -1.137658 1.969216 0.432927 12 1 0 1.134675 1.238670 -1.152188 13 1 0 2.555722 -1.872809 0.200753 14 1 0 2.300784 -0.874187 -1.304996 15 1 0 -2.301460 -0.873410 -1.304976 16 1 0 -2.555397 -1.873148 0.200211 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5213585 2.2856908 1.8225891 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0692045264 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.682982047 A.U. after 11 cycles Convg = 0.5735D-08 -V/T = 2.0018 ********************************************************************** 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 -- -11.17027 -11.16965 -11.16878 -11.16839 -11.15401 Alpha occ. eigenvalues -- -11.15399 -1.09488 -1.04763 -0.97346 -0.86745 Alpha occ. eigenvalues -- -0.77395 -0.73352 -0.65980 -0.62246 -0.60842 Alpha occ. eigenvalues -- -0.58394 -0.56072 -0.52346 -0.49381 -0.48186 Alpha occ. eigenvalues -- -0.45670 -0.35953 -0.35631 Alpha virt. eigenvalues -- 0.18092 0.20792 0.27374 0.27744 0.31033 Alpha virt. eigenvalues -- 0.31442 0.33320 0.33538 0.35636 0.37998 Alpha virt. eigenvalues -- 0.41161 0.43271 0.45872 0.46654 0.58321 Alpha virt. eigenvalues -- 0.58891 0.63411 0.84213 0.92866 0.94562 Alpha virt. eigenvalues -- 0.95153 0.97933 1.01068 1.02257 1.08171 Alpha virt. eigenvalues -- 1.08317 1.09248 1.10227 1.12332 1.13234 Alpha virt. eigenvalues -- 1.17164 1.20484 1.26891 1.30973 1.32942 Alpha virt. eigenvalues -- 1.34800 1.35833 1.37640 1.40094 1.41732 Alpha virt. eigenvalues -- 1.42640 1.46247 1.59531 1.69067 1.69492 Alpha virt. eigenvalues -- 1.76720 1.92577 1.95784 2.14928 2.25488 Alpha virt. eigenvalues -- 2.65436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449914 0.273403 -0.080680 0.001236 -0.066235 0.219591 2 C 0.273403 5.266314 0.548945 0.000076 -0.016510 -0.066224 3 C -0.080680 0.548945 5.187924 -0.000279 0.000080 0.001234 4 C 0.001236 0.000076 -0.000279 5.187940 0.548941 -0.080669 5 C -0.066235 -0.016510 0.000080 0.548941 5.266282 0.273392 6 C 0.219591 -0.066224 0.001234 -0.080669 0.273392 5.449947 7 H 0.387057 -0.049895 0.001224 -0.000032 0.002765 -0.044978 8 H -0.040293 0.399454 -0.040922 -0.000010 0.000219 0.000131 9 H 0.000129 0.000224 -0.000009 -0.040926 0.399457 -0.040299 10 H -0.038852 0.002678 0.000000 0.001106 -0.051173 0.394151 11 H -0.044979 0.002761 -0.000032 0.001226 -0.049896 0.387067 12 H 0.394158 -0.051187 0.001107 0.000001 0.002675 -0.038858 13 H 0.002687 -0.051074 0.395931 0.000007 0.000017 -0.000069 14 H -0.001809 -0.055100 0.400192 -0.000009 0.000029 0.000013 15 H 0.000013 0.000029 -0.000009 0.400189 -0.055097 -0.001808 16 H -0.000069 0.000017 0.000007 0.395935 -0.051076 0.002687 7 8 9 10 11 12 1 C 0.387057 -0.040293 0.000129 -0.038852 -0.044979 0.394158 2 C -0.049895 0.399454 0.000224 0.002678 0.002761 -0.051187 3 C 0.001224 -0.040922 -0.000009 0.000000 -0.000032 0.001107 4 C -0.000032 -0.000010 -0.040926 0.001106 0.001226 0.000001 5 C 0.002765 0.000219 0.399457 -0.051173 -0.049896 0.002675 6 C -0.044978 0.000131 -0.040299 0.394151 0.387067 -0.038858 7 H 0.508364 -0.000746 0.000056 0.001902 -0.003545 -0.024084 8 H -0.000746 0.460225 0.000981 -0.000009 0.000056 0.002234 9 H 0.000056 0.000981 0.460227 0.002234 -0.000748 -0.000009 10 H 0.001902 -0.000009 0.002234 0.491350 -0.024085 -0.004466 11 H -0.003545 0.000056 -0.000748 -0.024085 0.508369 0.001906 12 H -0.024084 0.002234 -0.000009 -0.004466 0.001906 0.491366 13 H -0.000067 -0.002068 -0.000002 0.000001 0.000001 0.000066 14 H 0.000063 0.002321 0.000001 -0.000005 -0.000001 0.002442 15 H -0.000001 0.000001 0.002321 0.002441 0.000063 -0.000005 16 H 0.000001 -0.000002 -0.002069 0.000066 -0.000067 0.000001 13 14 15 16 1 C 0.002687 -0.001809 0.000013 -0.000069 2 C -0.051074 -0.055100 0.000029 0.000017 3 C 0.395931 0.400192 -0.000009 0.000007 4 C 0.000007 -0.000009 0.400189 0.395935 5 C 0.000017 0.000029 -0.055097 -0.051076 6 C -0.000069 0.000013 -0.001808 0.002687 7 H -0.000067 0.000063 -0.000001 0.000001 8 H -0.002068 0.002321 0.000001 -0.000002 9 H -0.000002 0.000001 0.002321 -0.002069 10 H 0.000001 -0.000005 0.002441 0.000066 11 H 0.000001 -0.000001 0.000063 -0.000067 12 H 0.000066 0.002442 -0.000005 0.000001 13 H 0.468128 -0.021811 0.000000 0.000000 14 H -0.021811 0.471023 0.000000 0.000000 15 H 0.000000 0.000000 0.471034 -0.021811 16 H 0.000000 0.000000 -0.021811 0.468126 Mulliken atomic charges: 1 1 C -0.455270 2 C -0.203910 3 C -0.414713 4 C -0.414733 5 C -0.203870 6 C -0.455308 7 H 0.221916 8 H 0.218429 9 H 0.218434 10 H 0.222663 11 H 0.221905 12 H 0.222654 13 H 0.208256 14 H 0.202650 15 H 0.202640 16 H 0.208257 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010700 2 C 0.014520 3 C -0.003807 4 C -0.003835 5 C 0.014564 6 C -0.010741 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 723.9305 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.3462 Z= 0.0834 Tot= 0.3561 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7783 YY= -38.1746 ZZ= -36.3895 XY= -0.0007 XZ= 0.0021 YZ= -0.4359 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9975 YY= 0.6062 ZZ= 2.3913 XY= -0.0007 XZ= 0.0021 YZ= -0.4359 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= 0.1329 ZZZ= -0.5376 XYY= 0.0002 XXY= -7.2603 XXZ= -4.0455 XZZ= 0.0014 YZZ= -0.3564 YYZ= 1.8424 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -685.3517 YYYY= -261.5576 ZZZZ= -92.4344 XXXY= -0.0099 XXXZ= 0.0252 YYYX= 0.0065 YYYZ= -0.4956 ZZZX= 0.0038 ZZZY= -1.6563 XXYY= -134.9577 XXZZ= -115.8811 YYZZ= -60.5079 XXYZ= -0.3497 YYXZ= 0.0004 ZZXY= -0.0059 N-N= 2.190692045264D+02 E-N=-9.764041569894D+02 KE= 2.312657815448D+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 0.000004448 -0.000071534 -0.000029834 2 6 0.000186963 -0.000238803 -0.000109024 3 6 0.000132935 0.000290960 0.000112693 4 6 -0.000131508 0.000297659 0.000103668 5 6 -0.000186302 -0.000249466 -0.000110022 6 6 -0.000006100 -0.000066449 -0.000016780 7 1 -0.000001190 -0.000006075 -0.000002398 8 1 0.000020141 -0.000031774 -0.000086757 9 1 -0.000020725 -0.000034109 -0.000094123 10 1 0.000000544 -0.000002237 0.000000984 11 1 0.000002096 -0.000006516 0.000000799 12 1 -0.000001795 -0.000004748 -0.000001131 13 1 0.000017995 0.000021804 0.000009948 14 1 0.000002565 0.000039597 0.000103068 15 1 -0.000001641 0.000041688 0.000110253 16 1 -0.000018425 0.000020002 0.000008656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297659 RMS 0.000102334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000445299 RMS 0.000084921 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00365 0.01261 0.01405 0.01923 0.02010 Eigenvalues --- 0.02819 0.02966 0.03813 0.03883 0.04127 Eigenvalues --- 0.04320 0.05348 0.05355 0.06446 0.07330 Eigenvalues --- 0.09606 0.09633 0.09891 0.10676 0.11237 Eigenvalues --- 0.11847 0.13175 0.13178 0.15998 0.15999 Eigenvalues --- 0.16408 0.19316 0.24936 0.29430 0.30958 Eigenvalues --- 0.35378 0.35378 0.35617 0.35617 0.36508 Eigenvalues --- 0.36509 0.36644 0.36645 0.36809 0.36809 Eigenvalues --- 0.60679 0.60753 RFO step: Lambda=-1.02406536D-05 EMin= 3.64905526D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00370579 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85400 -0.00003 0.00000 0.00015 0.00015 2.85416 R2 2.98018 0.00004 0.00000 0.00097 0.00097 2.98116 R3 2.05065 -0.00001 0.00000 -0.00002 -0.00002 2.05063 R4 2.04684 0.00000 0.00000 0.00000 0.00000 2.04684 R5 2.48664 -0.00044 0.00000 -0.00052 -0.00052 2.48612 R6 2.03294 -0.00009 0.00000 -0.00024 -0.00024 2.03270 R7 8.02832 0.00032 0.00000 0.02205 0.02205 8.05037 R8 2.02835 0.00000 0.00000 -0.00001 -0.00001 2.02834 R9 2.03084 -0.00010 0.00000 -0.00027 -0.00027 2.03057 R10 2.48664 -0.00045 0.00000 -0.00054 -0.00053 2.48611 R11 2.03086 -0.00011 0.00000 -0.00029 -0.00029 2.03057 R12 2.02835 0.00000 0.00000 -0.00001 -0.00001 2.02834 R13 2.85400 -0.00003 0.00000 0.00017 0.00017 2.85417 R14 2.03295 -0.00009 0.00000 -0.00026 -0.00026 2.03269 R15 2.04685 0.00000 0.00000 0.00000 0.00000 2.04684 R16 2.05065 -0.00001 0.00000 -0.00002 -0.00002 2.05063 A1 1.99765 0.00008 0.00000 0.00210 0.00210 1.99975 A2 1.89896 -0.00003 0.00000 -0.00061 -0.00061 1.89836 A3 1.89929 -0.00002 0.00000 -0.00034 -0.00035 1.89895 A4 1.89859 -0.00006 0.00000 -0.00069 -0.00069 1.89791 A5 1.89665 0.00001 0.00000 -0.00026 -0.00026 1.89639 A6 1.86851 0.00001 0.00000 -0.00035 -0.00035 1.86817 A7 2.17183 0.00000 0.00000 -0.00013 -0.00013 2.17170 A8 2.02612 0.00004 0.00000 0.00030 0.00030 2.02642 A9 2.08519 -0.00004 0.00000 -0.00016 -0.00016 2.08503 A10 1.00062 -0.00009 0.00000 -0.00248 -0.00248 0.99814 A11 2.12658 0.00002 0.00000 -0.00011 -0.00011 2.12647 A12 2.12663 -0.00002 0.00000 -0.00025 -0.00025 2.12638 A13 1.98458 0.00007 0.00000 0.00094 0.00094 1.98551 A14 1.73584 0.00001 0.00000 0.00051 0.00051 1.73635 A15 2.02997 0.00000 0.00000 0.00035 0.00035 2.03033 A16 1.00033 -0.00009 0.00000 -0.00253 -0.00253 0.99780 A17 1.73651 0.00001 0.00000 0.00059 0.00059 1.73710 A18 1.98415 0.00007 0.00000 0.00088 0.00088 1.98503 A19 2.12666 -0.00002 0.00000 -0.00028 -0.00028 2.12637 A20 2.12655 0.00002 0.00000 -0.00008 -0.00008 2.12646 A21 2.02997 0.00000 0.00000 0.00036 0.00036 2.03033 A22 2.17192 0.00000 0.00000 -0.00017 -0.00017 2.17175 A23 2.08516 -0.00004 0.00000 -0.00015 -0.00016 2.08501 A24 2.02605 0.00004 0.00000 0.00033 0.00033 2.02638 A25 1.99761 0.00008 0.00000 0.00214 0.00214 1.99976 A26 1.89663 0.00001 0.00000 -0.00031 -0.00031 1.89633 A27 1.89862 -0.00006 0.00000 -0.00065 -0.00065 1.89797 A28 1.89937 -0.00003 0.00000 -0.00041 -0.00041 1.89897 A29 1.89891 -0.00002 0.00000 -0.00057 -0.00057 1.89834 A30 1.86851 0.00001 0.00000 -0.00036 -0.00036 1.86815 D1 1.99060 0.00007 0.00000 0.00223 0.00223 1.99283 D2 -1.16165 0.00007 0.00000 0.00314 0.00314 -1.15851 D3 -2.16497 0.00003 0.00000 0.00233 0.00233 -2.16265 D4 0.96597 0.00003 0.00000 0.00323 0.00323 0.96920 D5 -0.13475 0.00001 0.00000 0.00139 0.00139 -0.13336 D6 2.99619 0.00002 0.00000 0.00230 0.00230 2.99849 D7 -0.00106 -0.00001 0.00000 -0.00063 -0.00063 -0.00170 D8 -2.12792 -0.00003 0.00000 -0.00134 -0.00134 -2.12926 D9 2.12669 -0.00002 0.00000 -0.00039 -0.00039 2.12629 D10 -2.12888 0.00002 0.00000 -0.00077 -0.00077 -2.12965 D11 2.02744 -0.00001 0.00000 -0.00147 -0.00147 2.02597 D12 -0.00113 0.00000 0.00000 -0.00053 -0.00053 -0.00166 D13 2.12573 0.00003 0.00000 0.00016 0.00016 2.12589 D14 -0.00113 0.00000 0.00000 -0.00055 -0.00055 -0.00168 D15 -2.02970 0.00001 0.00000 0.00040 0.00040 -2.02931 D16 -1.41328 0.00005 0.00000 0.00154 0.00154 -1.41173 D17 3.13435 0.00002 0.00000 0.00156 0.00156 3.13592 D18 -0.01183 0.00002 0.00000 0.00061 0.00061 -0.01122 D19 1.73930 0.00005 0.00000 0.00060 0.00060 1.73991 D20 0.00375 0.00002 0.00000 0.00062 0.00063 0.00438 D21 3.14076 0.00002 0.00000 -0.00033 -0.00033 3.14043 D22 -0.00037 0.00000 0.00000 -0.00029 -0.00029 -0.00065 D23 2.12709 -0.00001 0.00000 -0.00050 -0.00050 2.12659 D24 -1.98602 0.00003 0.00000 0.00076 0.00076 -1.98526 D25 1.98516 -0.00003 0.00000 -0.00138 -0.00138 1.98378 D26 -2.17057 -0.00004 0.00000 -0.00159 -0.00159 -2.17217 D27 -0.00049 0.00000 0.00000 -0.00034 -0.00034 -0.00083 D28 -2.12816 0.00001 0.00000 -0.00016 -0.00016 -2.12832 D29 -0.00071 0.00000 0.00000 -0.00037 -0.00037 -0.00108 D30 2.16937 0.00004 0.00000 0.00089 0.00089 2.17026 D31 1.41396 -0.00005 0.00000 -0.00129 -0.00129 1.41267 D32 -1.73860 -0.00005 0.00000 -0.00039 -0.00039 -1.73899 D33 0.01181 -0.00002 0.00000 -0.00045 -0.00045 0.01136 D34 -3.14075 -0.00002 0.00000 0.00044 0.00044 -3.14030 D35 -3.13437 -0.00002 0.00000 -0.00143 -0.00143 -3.13580 D36 -0.00375 -0.00002 0.00000 -0.00053 -0.00053 -0.00427 D37 -1.98999 -0.00007 0.00000 -0.00166 -0.00166 -1.99165 D38 0.13537 -0.00001 0.00000 -0.00089 -0.00089 0.13447 D39 2.16560 -0.00003 0.00000 -0.00185 -0.00185 2.16375 D40 1.16223 -0.00007 0.00000 -0.00252 -0.00253 1.15971 D41 -2.99559 -0.00002 0.00000 -0.00176 -0.00176 -2.99735 D42 -0.96536 -0.00003 0.00000 -0.00272 -0.00272 -0.96808 Item Value Threshold Converged? Maximum Force 0.000445 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.012737 0.001800 NO RMS Displacement 0.003707 0.001200 NO Predicted change in Energy=-5.118412D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788689 1.097117 -0.236835 2 6 0 1.417087 -0.096160 0.443148 3 6 0 2.130036 -1.013720 -0.173762 4 6 0 -2.130039 -1.013574 -0.174503 5 6 0 -1.416860 -0.096674 0.443114 6 6 0 -0.788870 1.097473 -0.235728 7 1 0 1.137904 2.001128 0.251387 8 1 0 1.262690 -0.171456 1.505002 9 1 0 -1.261954 -0.173198 1.504802 10 1 0 -1.135980 1.138779 -1.260913 11 1 0 -1.137054 2.000809 0.254476 12 1 0 1.134443 1.136546 -1.262554 13 1 0 2.562403 -1.843353 0.352400 14 1 0 2.307304 -0.976478 -1.232917 15 1 0 -2.307728 -0.975182 -1.233545 16 1 0 -2.562165 -1.843793 0.350933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510355 0.000000 3 C 2.501764 1.315596 0.000000 4 C 3.602482 3.715541 4.260075 0.000000 5 C 2.598445 2.833947 3.715102 1.315591 0.000000 6 C 1.577559 2.598438 3.602914 2.501800 1.510360 7 H 1.085149 2.124460 3.202247 4.466459 3.311246 8 H 2.206343 1.075658 2.068803 3.878209 2.883259 9 H 2.975255 2.882760 3.876810 2.068784 1.075655 10 H 2.180556 3.308633 4.059805 2.607885 2.123428 11 H 2.183240 3.310063 4.465944 3.202585 2.124456 12 H 1.083143 2.123411 2.607743 4.057550 3.307459 13 H 3.484196 2.091092 1.073349 4.794285 4.346683 14 H 2.756477 2.092042 1.074532 4.561976 4.177623 15 H 3.856897 4.178304 4.562715 1.074532 2.092035 16 H 4.496960 4.347088 4.793859 1.073349 2.091087 6 7 8 9 10 6 C 0.000000 7 H 2.183192 0.000000 8 H 2.974763 2.511422 0.000000 9 H 2.206323 3.472472 2.524645 0.000000 10 H 1.083142 2.863782 3.888524 3.063713 0.000000 11 H 1.085149 2.274960 3.470061 2.511021 1.743417 12 H 2.180603 1.743425 3.063769 3.887983 2.270425 13 H 4.497264 4.101150 2.411013 4.329337 5.017363 14 H 3.857713 3.526584 3.038992 4.569460 4.041201 15 H 2.756532 4.789136 4.570940 3.038975 2.417141 16 H 3.484221 5.337025 4.331062 2.410985 3.678014 11 12 13 14 15 11 H 0.000000 12 H 2.864966 0.000000 13 H 5.336024 3.677900 0.000000 14 H 4.789591 2.416890 1.824768 0.000000 15 H 3.527210 4.038413 5.194913 4.615032 0.000000 16 H 4.101367 5.015045 5.124569 5.193510 1.824773 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 0.788623 1.109755 -0.133325 2 6 0 1.417129 -0.137767 0.440992 3 6 0 2.130058 -0.998579 -0.252930 4 6 0 -2.130017 -0.998567 -0.253283 5 6 0 -1.416818 -0.138407 0.441161 6 6 0 -0.788935 1.109941 -0.132053 7 1 0 1.137848 1.968233 0.431126 8 1 0 1.262831 -0.304507 1.492387 9 1 0 -1.261812 -0.306343 1.492258 10 1 0 -1.136141 1.239628 -1.149809 11 1 0 -1.137110 1.967543 0.434375 12 1 0 1.134282 1.237650 -1.151835 13 1 0 2.562505 -1.870538 0.199569 14 1 0 2.307227 -0.869983 -1.304924 15 1 0 -2.307804 -0.868851 -1.305036 16 1 0 -2.562064 -1.871087 0.198517 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5361486 2.2758701 1.8178295 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 218.9793811143 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.682989434 A.U. after 9 cycles Convg = 0.4629D-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 -0.000043719 -0.000013335 0.000018071 2 6 -0.000377376 -0.000078909 -0.000017312 3 6 0.000230409 0.000017463 0.000008619 4 6 -0.000230947 0.000017456 0.000000411 5 6 0.000380209 -0.000083431 -0.000020970 6 6 0.000045368 -0.000008101 0.000022701 7 1 -0.000018753 0.000034289 -0.000001760 8 1 -0.000018564 0.000006171 0.000019224 9 1 0.000018087 0.000005255 0.000017961 10 1 0.000030604 -0.000003300 -0.000018556 11 1 0.000020098 0.000027843 0.000006182 12 1 -0.000032778 -0.000014054 -0.000018340 13 1 0.000100706 0.000051622 -0.000004915 14 1 0.000044084 -0.000005233 -0.000002373 15 1 -0.000052446 -0.000001857 -0.000002212 16 1 -0.000094983 0.000048121 -0.000006731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380209 RMS 0.000096727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000262095 RMS 0.000057901 Search for a local minimum. Step number 2 out of a maximum of 98 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 1 2 DE= -7.39D-06 DEPred=-5.12D-06 R= 1.44D+00 SS= 1.41D+00 RLast= 2.45D-02 DXNew= 5.0454D-01 7.3466D-02 Trust test= 1.44D+00 RLast= 2.45D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00356 0.00548 0.01257 0.01802 0.02011 Eigenvalues --- 0.02966 0.03050 0.03804 0.03897 0.04117 Eigenvalues --- 0.04659 0.05345 0.05417 0.06874 0.07335 Eigenvalues --- 0.09625 0.09717 0.09919 0.10692 0.11366 Eigenvalues --- 0.11840 0.13191 0.13478 0.15999 0.16052 Eigenvalues --- 0.16360 0.19324 0.25738 0.29437 0.30893 Eigenvalues --- 0.35378 0.35390 0.35617 0.35618 0.36508 Eigenvalues --- 0.36568 0.36645 0.36809 0.36809 0.37114 Eigenvalues --- 0.60695 0.67964 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.47970104D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.80029 -0.80029 Iteration 1 RMS(Cart)= 0.00717885 RMS(Int)= 0.00001193 Iteration 2 RMS(Cart)= 0.00001553 RMS(Int)= 0.00000581 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000581 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85416 -0.00006 0.00012 -0.00012 0.00001 2.85417 R2 2.98116 -0.00026 0.00078 -0.00098 -0.00019 2.98096 R3 2.05063 0.00002 -0.00001 0.00011 0.00009 2.05073 R4 2.04684 0.00001 0.00000 0.00003 0.00003 2.04688 R5 2.48612 0.00008 -0.00042 0.00027 -0.00014 2.48598 R6 2.03270 0.00002 -0.00019 0.00006 -0.00013 2.03257 R7 8.05037 0.00015 0.01765 0.02250 0.04014 8.09051 R8 2.02834 0.00000 -0.00001 -0.00001 -0.00002 2.02831 R9 2.03057 0.00001 -0.00022 -0.00001 -0.00023 2.03034 R10 2.48611 0.00008 -0.00043 0.00027 -0.00015 2.48596 R11 2.03057 0.00001 -0.00023 -0.00001 -0.00024 2.03033 R12 2.02834 0.00000 -0.00001 -0.00001 -0.00002 2.02831 R13 2.85417 -0.00006 0.00013 -0.00007 0.00006 2.85423 R14 2.03269 0.00002 -0.00020 0.00005 -0.00016 2.03253 R15 2.04684 0.00001 0.00000 0.00004 0.00004 2.04688 R16 2.05063 0.00002 -0.00001 0.00010 0.00008 2.05072 A1 1.99975 -0.00001 0.00168 0.00056 0.00225 2.00200 A2 1.89836 0.00003 -0.00049 0.00027 -0.00022 1.89813 A3 1.89895 0.00001 -0.00028 0.00011 -0.00017 1.89878 A4 1.89791 -0.00007 -0.00055 -0.00074 -0.00129 1.89662 A5 1.89639 0.00003 -0.00021 -0.00037 -0.00057 1.89582 A6 1.86817 0.00001 -0.00028 0.00014 -0.00014 1.86803 A7 2.17170 -0.00003 -0.00010 -0.00044 -0.00053 2.17117 A8 2.02642 0.00000 0.00024 0.00009 0.00032 2.02674 A9 2.08503 0.00003 -0.00013 0.00033 0.00019 2.08522 A10 0.99814 -0.00010 -0.00199 -0.00475 -0.00675 0.99140 A11 2.12647 0.00003 -0.00009 -0.00010 -0.00017 2.12630 A12 2.12638 0.00001 -0.00020 -0.00013 -0.00033 2.12605 A13 1.98551 0.00008 0.00075 0.00234 0.00309 1.98861 A14 1.73635 0.00007 0.00041 0.00173 0.00214 1.73849 A15 2.03033 -0.00004 0.00028 0.00023 0.00050 2.03083 A16 0.99780 -0.00011 -0.00203 -0.00489 -0.00693 0.99087 A17 1.73710 0.00008 0.00047 0.00205 0.00251 1.73961 A18 1.98503 0.00007 0.00070 0.00210 0.00281 1.98784 A19 2.12637 0.00002 -0.00023 -0.00020 -0.00043 2.12595 A20 2.12646 0.00003 -0.00007 -0.00004 -0.00009 2.12637 A21 2.03033 -0.00004 0.00029 0.00024 0.00052 2.03085 A22 2.17175 -0.00003 -0.00014 -0.00047 -0.00059 2.17116 A23 2.08501 0.00003 -0.00012 0.00033 0.00020 2.08521 A24 2.02638 0.00000 0.00027 0.00012 0.00038 2.02676 A25 1.99976 -0.00001 0.00172 0.00064 0.00235 2.00211 A26 1.89633 0.00003 -0.00025 -0.00042 -0.00066 1.89566 A27 1.89797 -0.00007 -0.00052 -0.00070 -0.00123 1.89674 A28 1.89897 0.00001 -0.00032 0.00013 -0.00020 1.89877 A29 1.89834 0.00003 -0.00046 0.00021 -0.00024 1.89810 A30 1.86815 0.00001 -0.00028 0.00012 -0.00017 1.86799 D1 1.99283 0.00014 0.00179 0.00642 0.00821 2.00104 D2 -1.15851 0.00006 0.00251 0.00407 0.00659 -1.15192 D3 -2.16265 0.00006 0.00186 0.00605 0.00792 -2.15473 D4 0.96920 -0.00002 0.00259 0.00370 0.00629 0.97550 D5 -0.13336 0.00009 0.00111 0.00643 0.00754 -0.12582 D6 2.99849 0.00002 0.00184 0.00408 0.00592 3.00440 D7 -0.00170 -0.00001 -0.00051 -0.00160 -0.00211 -0.00380 D8 -2.12926 -0.00004 -0.00107 -0.00188 -0.00295 -2.13222 D9 2.12629 -0.00003 -0.00031 -0.00141 -0.00173 2.12456 D10 -2.12965 0.00002 -0.00061 -0.00178 -0.00239 -2.13204 D11 2.02597 -0.00001 -0.00118 -0.00206 -0.00324 2.02273 D12 -0.00166 0.00000 -0.00042 -0.00159 -0.00201 -0.00368 D13 2.12589 0.00003 0.00013 -0.00135 -0.00122 2.12467 D14 -0.00168 0.00000 -0.00044 -0.00163 -0.00206 -0.00374 D15 -2.02931 0.00001 0.00032 -0.00116 -0.00084 -2.03015 D16 -1.41173 -0.00006 0.00124 -0.00149 -0.00024 -1.41198 D17 3.13592 -0.00009 0.00125 -0.00210 -0.00084 3.13508 D18 -0.01122 -0.00005 0.00049 -0.00248 -0.00199 -0.01321 D19 1.73991 0.00002 0.00048 0.00094 0.00143 1.74134 D20 0.00438 -0.00001 0.00050 0.00033 0.00083 0.00521 D21 3.14043 0.00003 -0.00026 -0.00005 -0.00032 3.14011 D22 -0.00065 0.00000 -0.00023 -0.00065 -0.00088 -0.00153 D23 2.12659 -0.00001 -0.00040 -0.00124 -0.00164 2.12495 D24 -1.98526 0.00002 0.00061 0.00143 0.00205 -1.98321 D25 1.98378 -0.00002 -0.00111 -0.00291 -0.00402 1.97975 D26 -2.17217 -0.00004 -0.00128 -0.00349 -0.00478 -2.17695 D27 -0.00083 0.00000 -0.00027 -0.00082 -0.00109 -0.00192 D28 -2.12832 0.00001 -0.00013 -0.00033 -0.00045 -2.12878 D29 -0.00108 0.00000 -0.00030 -0.00092 -0.00121 -0.00229 D30 2.17026 0.00003 0.00071 0.00176 0.00248 2.17273 D31 1.41267 0.00006 -0.00103 0.00212 0.00108 1.41375 D32 -1.73899 -0.00002 -0.00031 -0.00037 -0.00069 -1.73968 D33 0.01136 0.00004 -0.00036 0.00272 0.00236 0.01372 D34 -3.14030 -0.00004 0.00036 0.00023 0.00059 -3.13971 D35 -3.13580 0.00009 -0.00114 0.00232 0.00118 -3.13462 D36 -0.00427 0.00001 -0.00042 -0.00017 -0.00059 -0.00487 D37 -1.99165 -0.00014 -0.00133 -0.00494 -0.00628 -1.99793 D38 0.13447 -0.00009 -0.00072 -0.00496 -0.00568 0.12880 D39 2.16375 -0.00006 -0.00148 -0.00463 -0.00612 2.15763 D40 1.15971 -0.00006 -0.00202 -0.00253 -0.00456 1.15514 D41 -2.99735 -0.00002 -0.00141 -0.00255 -0.00396 -3.00132 D42 -0.96808 0.00002 -0.00218 -0.00222 -0.00440 -0.97248 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.025727 0.001800 NO RMS Displacement 0.007183 0.001200 NO Predicted change in Energy=-6.973263D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788509 1.093281 -0.238050 2 6 0 1.420271 -0.097515 0.443176 3 6 0 2.140768 -1.010015 -0.172310 4 6 0 -2.140546 -1.009802 -0.174159 5 6 0 -1.419917 -0.098636 0.443132 6 6 0 -0.788948 1.094076 -0.235547 7 1 0 1.137093 1.998794 0.247942 8 1 0 1.263027 -0.174513 1.504417 9 1 0 -1.262051 -0.178200 1.504074 10 1 0 -1.136277 1.136363 -1.260638 11 1 0 -1.135200 1.998102 0.254850 12 1 0 1.132782 1.131380 -1.264335 13 1 0 2.576017 -1.837721 0.354487 14 1 0 2.320555 -0.970610 -1.230839 15 1 0 -2.320600 -0.967962 -1.232543 16 1 0 -2.575576 -1.838759 0.350849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510359 0.000000 3 C 2.501356 1.315521 0.000000 4 C 3.606439 3.727303 4.281315 0.000000 5 C 2.600350 2.840188 3.726642 1.315514 0.000000 6 C 1.577459 2.600231 3.607552 2.501378 1.510394 7 H 1.085198 2.124340 3.199518 4.469087 3.312946 8 H 2.206504 1.075588 2.068794 3.885825 2.886221 9 H 2.975980 2.885631 3.883473 2.068764 1.075571 10 H 2.179987 3.310796 4.065762 2.606726 2.123324 11 H 2.182271 3.310212 4.468020 3.200353 2.124341 12 H 1.083161 2.123305 2.606555 4.060520 3.308271 13 H 3.483828 2.090917 1.073338 4.817768 4.358872 14 H 2.755438 2.091681 1.074411 4.584706 4.189707 15 H 3.860608 4.190444 4.585812 1.074404 2.091612 16 H 4.501191 4.359730 4.817096 1.073338 2.090954 6 7 8 9 10 6 C 0.000000 7 H 2.182180 0.000000 8 H 2.974457 2.513535 0.000000 9 H 2.206535 3.474632 2.525080 0.000000 10 H 1.083161 2.861435 3.888520 3.063908 0.000000 11 H 1.085193 2.272303 3.468885 2.512557 1.743359 12 H 2.180102 1.743389 3.064035 3.887714 2.269068 13 H 4.501840 4.098867 2.410922 4.336627 5.023439 14 H 3.862970 3.522036 3.038711 4.576323 4.048445 15 H 2.755351 4.790524 4.578525 3.038638 2.414870 16 H 3.483880 5.340535 4.339966 2.410960 3.676931 11 12 13 14 15 11 H 0.000000 12 H 2.864066 0.000000 13 H 5.338221 3.676829 0.000000 14 H 4.791948 2.414598 1.824939 0.000000 15 H 3.523500 4.041547 5.220346 4.641156 0.000000 16 H 4.099439 5.018214 5.151595 5.218000 1.824946 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 0.788346 1.106753 -0.132338 2 6 0 1.420363 -0.139753 0.440342 3 6 0 2.140814 -0.993923 -0.253877 4 6 0 -2.140500 -0.994023 -0.254831 5 6 0 -1.419825 -0.141183 0.440775 6 6 0 -0.789110 1.107147 -0.129454 7 1 0 1.136949 1.965580 0.432061 8 1 0 1.263351 -0.310689 1.490588 9 1 0 -1.261726 -0.314613 1.490432 10 1 0 -1.136661 1.240244 -1.146672 11 1 0 -1.135342 1.964024 0.439342 12 1 0 1.132398 1.235861 -1.151257 13 1 0 2.576252 -1.865084 0.197262 14 1 0 2.320373 -0.860669 -1.304763 15 1 0 -2.320783 -0.858398 -1.305283 16 1 0 -2.575342 -1.866368 0.194592 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5649887 2.2603100 1.8106418 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 218.8624977265 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.683000228 A.U. after 9 cycles Convg = 0.6601D-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 -0.000066739 0.000068706 0.000011254 2 6 -0.000576208 0.000063964 -0.000016058 3 6 0.000122469 -0.000142241 0.000055784 4 6 -0.000120465 -0.000141440 0.000038827 5 6 0.000580355 0.000056309 -0.000040853 6 6 0.000070699 0.000084654 0.000021991 7 1 0.000067083 -0.000000992 -0.000010508 8 1 -0.000039783 0.000005408 0.000067627 9 1 0.000040368 0.000007777 0.000071104 10 1 -0.000018790 -0.000000104 0.000007865 11 1 -0.000067020 -0.000013811 0.000008733 12 1 0.000016482 -0.000024609 0.000007143 13 1 0.000146078 0.000050202 -0.000035182 14 1 0.000119331 -0.000030770 -0.000073694 15 1 -0.000148580 -0.000024330 -0.000077669 16 1 -0.000125279 0.000041276 -0.000036364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580355 RMS 0.000136253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000330705 RMS 0.000085021 Search for a local minimum. Step number 3 out of a maximum of 98 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 1 2 3 DE= -1.08D-05 DEPred=-6.97D-06 R= 1.55D+00 SS= 1.41D+00 RLast= 4.83D-02 DXNew= 5.0454D-01 1.4497D-01 Trust test= 1.55D+00 RLast= 4.83D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00207 0.00400 0.01250 0.01814 0.02011 Eigenvalues --- 0.02961 0.03106 0.03791 0.03868 0.04085 Eigenvalues --- 0.04706 0.05344 0.05489 0.07254 0.07411 Eigenvalues --- 0.09643 0.09916 0.10127 0.10730 0.11650 Eigenvalues --- 0.11810 0.13218 0.13958 0.15999 0.16248 Eigenvalues --- 0.16370 0.19343 0.25539 0.29444 0.30870 Eigenvalues --- 0.35378 0.35390 0.35617 0.35620 0.36508 Eigenvalues --- 0.36569 0.36645 0.36809 0.36809 0.37645 Eigenvalues --- 0.60727 0.75792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.85793640D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.55992 -2.02669 0.46677 Iteration 1 RMS(Cart)= 0.01342686 RMS(Int)= 0.00004908 Iteration 2 RMS(Cart)= 0.00006323 RMS(Int)= 0.00002254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002254 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85417 -0.00006 -0.00006 -0.00012 -0.00016 2.85400 R2 2.98096 -0.00022 -0.00075 0.00062 -0.00009 2.98087 R3 2.05073 0.00002 0.00015 -0.00002 0.00013 2.05086 R4 2.04688 0.00000 0.00005 -0.00004 0.00001 2.04688 R5 2.48598 0.00032 0.00003 0.00008 0.00013 2.48611 R6 2.03257 0.00007 -0.00010 0.00001 -0.00009 2.03248 R7 8.09051 0.00001 0.05232 0.01746 0.06974 8.16025 R8 2.02831 0.00000 -0.00003 0.00001 -0.00002 2.02830 R9 2.03034 0.00009 -0.00023 0.00013 -0.00010 2.03024 R10 2.48596 0.00033 0.00002 0.00008 0.00013 2.48609 R11 2.03033 0.00010 -0.00024 0.00015 -0.00009 2.03024 R12 2.02831 0.00000 -0.00003 0.00000 -0.00003 2.02829 R13 2.85423 -0.00006 0.00002 -0.00005 -0.00002 2.85421 R14 2.03253 0.00008 -0.00013 0.00001 -0.00012 2.03241 R15 2.04688 0.00000 0.00006 -0.00005 0.00001 2.04688 R16 2.05072 0.00001 0.00014 -0.00002 0.00011 2.05083 A1 2.00200 -0.00008 0.00253 -0.00011 0.00244 2.00444 A2 1.89813 -0.00001 -0.00006 -0.00120 -0.00127 1.89687 A3 1.89878 0.00001 -0.00010 -0.00059 -0.00069 1.89809 A4 1.89662 0.00002 -0.00169 0.00122 -0.00048 1.89614 A5 1.89582 0.00009 -0.00077 0.00108 0.00031 1.89612 A6 1.86803 -0.00002 -0.00005 -0.00044 -0.00049 1.86754 A7 2.17117 -0.00001 -0.00077 0.00003 -0.00070 2.17047 A8 2.02674 -0.00002 0.00036 0.00011 0.00045 2.02719 A9 2.08522 0.00003 0.00038 -0.00016 0.00019 2.08542 A10 0.99140 -0.00008 -0.00937 -0.00398 -0.01339 0.97801 A11 2.12630 0.00004 -0.00022 0.00045 0.00027 2.12657 A12 2.12605 0.00004 -0.00041 -0.00021 -0.00060 2.12544 A13 1.98861 0.00006 0.00439 0.00202 0.00639 1.99500 A14 1.73849 0.00014 0.00310 0.00265 0.00573 1.74422 A15 2.03083 -0.00009 0.00062 -0.00023 0.00033 2.03115 A16 0.99087 -0.00009 -0.00962 -0.00428 -0.01392 0.97695 A17 1.73961 0.00016 0.00364 0.00351 0.00712 1.74673 A18 1.98784 0.00004 0.00397 0.00133 0.00531 1.99314 A19 2.12595 0.00005 -0.00054 -0.00029 -0.00081 2.12514 A20 2.12637 0.00004 -0.00011 0.00051 0.00045 2.12682 A21 2.03085 -0.00009 0.00064 -0.00021 0.00036 2.03121 A22 2.17116 0.00000 -0.00084 0.00012 -0.00069 2.17047 A23 2.08521 0.00003 0.00038 -0.00018 0.00019 2.08539 A24 2.02676 -0.00003 0.00043 0.00004 0.00045 2.02721 A25 2.00211 -0.00009 0.00267 -0.00003 0.00264 2.00475 A26 1.89566 0.00009 -0.00089 0.00093 0.00005 1.89571 A27 1.89674 0.00002 -0.00161 0.00138 -0.00025 1.89650 A28 1.89877 0.00001 -0.00013 -0.00054 -0.00067 1.89809 A29 1.89810 -0.00001 -0.00011 -0.00130 -0.00141 1.89669 A30 1.86799 -0.00002 -0.00010 -0.00047 -0.00057 1.86742 D1 2.00104 0.00015 0.01177 0.00677 0.01855 2.01959 D2 -1.15192 0.00004 0.00881 0.00517 0.01400 -1.13792 D3 -2.15473 0.00011 0.01126 0.00739 0.01865 -2.13608 D4 0.97550 0.00000 0.00831 0.00578 0.01409 0.98959 D5 -0.12582 0.00009 0.01111 0.00589 0.01700 -0.10882 D6 3.00440 -0.00002 0.00816 0.00429 0.01245 3.01685 D7 -0.00380 -0.00001 -0.00299 -0.00363 -0.00663 -0.01043 D8 -2.13222 -0.00003 -0.00398 -0.00361 -0.00761 -2.13982 D9 2.12456 -0.00006 -0.00251 -0.00430 -0.00683 2.11773 D10 -2.13204 0.00004 -0.00337 -0.00292 -0.00630 -2.13834 D11 2.02273 0.00002 -0.00436 -0.00291 -0.00727 2.01545 D12 -0.00368 -0.00001 -0.00290 -0.00360 -0.00649 -0.01017 D13 2.12467 0.00001 -0.00197 -0.00365 -0.00563 2.11904 D14 -0.00374 -0.00001 -0.00297 -0.00364 -0.00660 -0.01035 D15 -2.03015 -0.00004 -0.00150 -0.00433 -0.00583 -2.03597 D16 -1.41198 -0.00015 -0.00110 -0.00183 -0.00290 -1.41488 D17 3.13508 -0.00016 -0.00205 -0.00214 -0.00417 3.13091 D18 -0.01321 -0.00005 -0.00339 -0.00091 -0.00431 -0.01751 D19 1.74134 -0.00003 0.00195 -0.00018 0.00179 1.74313 D20 0.00521 -0.00004 0.00100 -0.00048 0.00053 0.00574 D21 3.14011 0.00006 -0.00034 0.00075 0.00039 3.14050 D22 -0.00153 0.00000 -0.00124 -0.00133 -0.00256 -0.00410 D23 2.12495 -0.00002 -0.00232 -0.00314 -0.00547 2.11948 D24 -1.98321 -0.00001 0.00285 -0.00042 0.00248 -1.98073 D25 1.97975 0.00001 -0.00563 -0.00264 -0.00831 1.97145 D26 -2.17695 -0.00002 -0.00671 -0.00445 -0.01122 -2.18816 D27 -0.00192 0.00000 -0.00154 -0.00172 -0.00327 -0.00519 D28 -2.12878 0.00002 -0.00064 -0.00015 -0.00077 -2.12954 D29 -0.00229 0.00000 -0.00172 -0.00196 -0.00367 -0.00596 D30 2.17273 0.00001 0.00345 0.00077 0.00428 2.17701 D31 1.41375 0.00016 0.00228 0.00330 0.00553 1.41929 D32 -1.73968 0.00005 -0.00089 0.00153 0.00059 -1.73909 D33 0.01372 0.00004 0.00389 0.00130 0.00519 0.01891 D34 -3.13971 -0.00007 0.00071 -0.00047 0.00026 -3.13946 D35 -3.13462 0.00014 0.00250 0.00252 0.00499 -3.12963 D36 -0.00487 0.00003 -0.00068 0.00075 0.00005 -0.00482 D37 -1.99793 -0.00015 -0.00902 -0.00341 -0.01244 -2.01037 D38 0.12880 -0.00009 -0.00844 -0.00262 -0.01107 0.11773 D39 2.15763 -0.00011 -0.00868 -0.00419 -0.01288 2.14475 D40 1.15514 -0.00004 -0.00594 -0.00169 -0.00765 1.14749 D41 -3.00132 0.00002 -0.00536 -0.00091 -0.00628 -3.00759 D42 -0.97248 0.00000 -0.00560 -0.00247 -0.00808 -0.98057 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.048573 0.001800 NO RMS Displacement 0.013440 0.001200 NO Predicted change in Energy=-8.795465D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788072 1.086603 -0.241733 2 6 0 1.423897 -0.100057 0.442733 3 6 0 2.159564 -1.003386 -0.168469 4 6 0 -2.158652 -1.003035 -0.173781 5 6 0 -1.423195 -0.102990 0.442482 6 6 0 -0.789320 1.088865 -0.234970 7 1 0 1.138326 1.994188 0.239322 8 1 0 1.259987 -0.179751 1.502719 9 1 0 -1.258272 -0.189302 1.501756 10 1 0 -1.139426 1.134297 -1.258985 11 1 0 -1.133164 1.992371 0.258208 12 1 0 1.129918 1.120426 -1.268983 13 1 0 2.600623 -1.826713 0.360334 14 1 0 2.346258 -0.960104 -1.225596 15 1 0 -2.345389 -0.953439 -1.230623 16 1 0 -2.599323 -1.829708 0.350093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510274 0.000000 3 C 2.500882 1.315590 0.000000 4 C 3.613085 3.745680 4.318220 0.000000 5 C 2.602496 2.847094 3.744348 1.315582 0.000000 6 C 1.577408 2.602143 3.616332 2.500972 1.510384 7 H 1.085266 2.123390 3.192909 4.474826 3.316749 8 H 2.206687 1.075541 2.068932 3.895580 2.886081 9 H 2.975771 2.885052 3.890242 2.068881 1.075505 10 H 2.179983 3.315132 4.079492 2.604742 2.122827 11 H 2.182087 3.309209 4.471987 3.195418 2.123349 12 H 1.083165 2.122728 2.604205 4.064880 3.308209 13 H 3.483566 2.091128 1.073328 4.859468 4.378251 14 H 2.754077 2.091352 1.074359 4.626270 4.210215 15 H 3.867590 4.211401 4.628744 1.074358 2.091167 16 H 4.508833 4.380249 4.857852 1.073323 2.091259 6 7 8 9 10 6 C 0.000000 7 H 2.181830 0.000000 8 H 2.971298 2.517337 0.000000 9 H 2.206773 3.479231 2.518277 0.000000 10 H 1.083165 2.858757 3.887276 3.063941 0.000000 11 H 1.085253 2.271570 3.463249 2.514311 1.743045 12 H 2.180288 1.743134 3.064264 3.885336 2.269408 13 H 4.510732 4.092950 2.411396 4.344540 5.037633 14 H 3.874464 3.511827 3.038526 4.585326 4.066648 15 H 2.753848 4.794321 4.590042 3.038358 2.411181 16 H 3.483745 5.348315 4.352606 2.411571 3.675018 11 12 13 14 15 11 H 0.000000 12 H 2.866032 0.000000 13 H 5.342003 3.674681 0.000000 14 H 4.798454 2.410388 1.825072 0.000000 15 H 3.516234 4.047239 5.268470 4.691654 0.000000 16 H 4.094673 5.023140 5.199957 5.262868 1.825100 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 0.787610 1.101866 -0.131130 2 6 0 1.424160 -0.143653 0.438443 3 6 0 2.159690 -0.985327 -0.255357 4 6 0 -2.158529 -0.985842 -0.258102 5 6 0 -1.422931 -0.147450 0.439573 6 6 0 -0.789778 1.102985 -0.123266 7 1 0 1.137921 1.960348 0.432869 8 1 0 1.260916 -0.322641 1.486347 9 1 0 -1.257340 -0.332855 1.485955 10 1 0 -1.140519 1.244319 -1.138279 11 1 0 -1.133556 1.956047 0.452821 12 1 0 1.128822 1.232166 -1.150856 13 1 0 2.601284 -1.854558 0.193491 14 1 0 2.345729 -0.842853 -1.303850 15 1 0 -2.345922 -0.837227 -1.305500 16 1 0 -2.598666 -1.858219 0.186038 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6168379 2.2348942 1.7987934 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 218.6787469985 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.683014110 A.U. after 10 cycles Convg = 0.2992D-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 -0.000183296 0.000104120 -0.000012056 2 6 -0.000510524 0.000074941 0.000029058 3 6 -0.000063636 -0.000180603 0.000089676 4 6 0.000074803 -0.000160133 0.000032416 5 6 0.000515822 0.000046069 -0.000045893 6 6 0.000186093 0.000148764 0.000031300 7 1 0.000024099 0.000035196 -0.000022274 8 1 -0.000060181 -0.000006620 0.000089625 9 1 0.000063509 -0.000003990 0.000091716 10 1 0.000025227 0.000035779 -0.000012195 11 1 -0.000021455 0.000004019 0.000026021 12 1 -0.000030517 -0.000025388 -0.000014167 13 1 0.000110673 0.000034406 -0.000040789 14 1 0.000185470 -0.000065233 -0.000101906 15 1 -0.000263810 -0.000048408 -0.000099568 16 1 -0.000052276 0.000007081 -0.000040964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515822 RMS 0.000136827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000400970 RMS 0.000105399 Search for a local minimum. Step number 4 out of a maximum of 98 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 1 2 3 4 DE= -1.39D-05 DEPred=-8.80D-06 R= 1.58D+00 SS= 1.41D+00 RLast= 9.14D-02 DXNew= 5.0454D-01 2.7416D-01 Trust test= 1.58D+00 RLast= 9.14D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00123 0.00455 0.01240 0.01858 0.02016 Eigenvalues --- 0.02951 0.03104 0.03772 0.03825 0.04019 Eigenvalues --- 0.04599 0.05338 0.05468 0.07192 0.07512 Eigenvalues --- 0.09667 0.09941 0.10149 0.10801 0.11618 Eigenvalues --- 0.11745 0.13269 0.14172 0.15998 0.16189 Eigenvalues --- 0.16900 0.19381 0.25787 0.29453 0.31111 Eigenvalues --- 0.35378 0.35390 0.35617 0.35620 0.36508 Eigenvalues --- 0.36569 0.36645 0.36809 0.36810 0.37902 Eigenvalues --- 0.60785 0.77556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.93116552D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57982 -0.12785 -1.22543 0.77346 Iteration 1 RMS(Cart)= 0.01169535 RMS(Int)= 0.00004575 Iteration 2 RMS(Cart)= 0.00005556 RMS(Int)= 0.00002451 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002451 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85400 0.00004 -0.00021 0.00026 0.00006 2.85407 R2 2.98087 -0.00038 -0.00089 -0.00056 -0.00142 2.97945 R3 2.05086 0.00003 0.00013 0.00003 0.00016 2.05101 R4 2.04688 0.00000 0.00002 0.00000 0.00002 2.04690 R5 2.48611 0.00038 0.00042 -0.00022 0.00022 2.48632 R6 2.03248 0.00010 0.00007 -0.00003 0.00004 2.03251 R7 8.16025 -0.00015 0.04152 0.01026 0.05175 8.21200 R8 2.02830 0.00000 -0.00001 -0.00002 -0.00003 2.02827 R9 2.03024 0.00013 0.00005 0.00006 0.00011 2.03036 R10 2.48609 0.00040 0.00042 -0.00024 0.00020 2.48629 R11 2.03024 0.00014 0.00007 0.00007 0.00014 2.03038 R12 2.02829 0.00000 -0.00002 -0.00003 -0.00004 2.02824 R13 2.85421 0.00004 -0.00011 0.00038 0.00027 2.85449 R14 2.03241 0.00010 0.00005 -0.00005 0.00000 2.03241 R15 2.04688 0.00000 0.00002 0.00000 0.00002 2.04690 R16 2.05083 0.00002 0.00012 0.00001 0.00013 2.05096 A1 2.00444 -0.00009 0.00080 -0.00007 0.00074 2.00518 A2 1.89687 0.00001 -0.00036 -0.00028 -0.00066 1.89621 A3 1.89809 0.00005 -0.00021 0.00018 -0.00003 1.89806 A4 1.89614 -0.00001 -0.00033 0.00000 -0.00033 1.89581 A5 1.89612 0.00004 0.00012 0.00025 0.00036 1.89649 A6 1.86754 -0.00001 -0.00008 -0.00007 -0.00015 1.86739 A7 2.17047 0.00004 -0.00054 0.00020 -0.00031 2.17016 A8 2.02719 -0.00005 0.00018 0.00011 0.00026 2.02745 A9 2.08542 0.00000 0.00033 -0.00031 -0.00001 2.08541 A10 0.97801 -0.00006 -0.00889 -0.00232 -0.01125 0.96676 A11 2.12657 0.00002 0.00016 0.00016 0.00038 2.12695 A12 2.12544 0.00009 -0.00031 0.00021 -0.00008 2.12537 A13 1.99500 0.00000 0.00438 0.00094 0.00530 2.00030 A14 1.74422 0.00019 0.00390 0.00217 0.00606 1.75028 A15 2.03115 -0.00011 0.00014 -0.00036 -0.00029 2.03086 A16 0.97695 -0.00008 -0.00924 -0.00289 -0.01217 0.96478 A17 1.74673 0.00027 0.00481 0.00383 0.00860 1.75533 A18 1.99314 -0.00006 0.00367 -0.00040 0.00327 1.99642 A19 2.12514 0.00012 -0.00045 0.00005 -0.00036 2.12478 A20 2.12682 0.00000 0.00028 0.00029 0.00060 2.12742 A21 2.03121 -0.00012 0.00017 -0.00033 -0.00024 2.03097 A22 2.17047 0.00005 -0.00054 0.00035 -0.00019 2.17028 A23 2.08539 0.00000 0.00032 -0.00035 -0.00004 2.08535 A24 2.02721 -0.00006 0.00017 0.00000 0.00017 2.02738 A25 2.00475 -0.00011 0.00094 0.00007 0.00100 2.00576 A26 1.89571 0.00005 -0.00003 -0.00004 -0.00007 1.89565 A27 1.89650 0.00000 -0.00019 0.00026 0.00006 1.89656 A28 1.89809 0.00004 -0.00017 0.00025 0.00008 1.89817 A29 1.89669 0.00004 -0.00048 -0.00043 -0.00090 1.89579 A30 1.86742 -0.00002 -0.00013 -0.00013 -0.00026 1.86716 D1 2.01959 0.00013 0.01274 0.00625 0.01898 2.03858 D2 -1.13792 0.00004 0.00866 0.00642 0.01508 -1.12284 D3 -2.13608 0.00007 0.01259 0.00599 0.01857 -2.11751 D4 0.98959 -0.00002 0.00851 0.00616 0.01467 1.00426 D5 -0.10882 0.00010 0.01219 0.00584 0.01802 -0.09080 D6 3.01685 0.00000 0.00811 0.00601 0.01412 3.03097 D7 -0.01043 -0.00004 -0.00431 -0.00683 -0.01115 -0.02158 D8 -2.13982 -0.00006 -0.00471 -0.00717 -0.01189 -2.15172 D9 2.11773 -0.00007 -0.00444 -0.00714 -0.01158 2.10615 D10 -2.13834 0.00001 -0.00414 -0.00641 -0.01056 -2.14890 D11 2.01545 -0.00001 -0.00454 -0.00676 -0.01130 2.00415 D12 -0.01017 -0.00002 -0.00427 -0.00672 -0.01099 -0.02116 D13 2.11904 0.00000 -0.00394 -0.00646 -0.01040 2.10864 D14 -0.01035 -0.00002 -0.00434 -0.00681 -0.01115 -0.02149 D15 -2.03597 -0.00003 -0.00407 -0.00677 -0.01084 -2.04681 D16 -1.41488 -0.00018 -0.00299 -0.00027 -0.00324 -1.41812 D17 3.13091 -0.00014 -0.00401 -0.00021 -0.00420 3.12671 D18 -0.01751 -0.00003 -0.00387 0.00091 -0.00298 -0.02049 D19 1.74313 -0.00008 0.00122 -0.00045 0.00078 1.74391 D20 0.00574 -0.00004 0.00020 -0.00039 -0.00018 0.00556 D21 3.14050 0.00007 0.00034 0.00073 0.00104 3.14154 D22 -0.00410 0.00000 -0.00166 -0.00252 -0.00416 -0.00826 D23 2.11948 -0.00002 -0.00353 -0.00447 -0.00803 2.11145 D24 -1.98073 -0.00001 0.00178 -0.00251 -0.00068 -1.98141 D25 1.97145 0.00001 -0.00557 -0.00329 -0.00889 1.96255 D26 -2.18816 0.00000 -0.00743 -0.00525 -0.01276 -2.20093 D27 -0.00519 0.00000 -0.00213 -0.00328 -0.00542 -0.01061 D28 -2.12954 0.00001 -0.00053 -0.00178 -0.00226 -2.13180 D29 -0.00596 -0.00001 -0.00239 -0.00374 -0.00613 -0.01210 D30 2.17701 0.00000 0.00291 -0.00177 0.00122 2.17823 D31 1.41929 0.00022 0.00469 0.00304 0.00770 1.42698 D32 -1.73909 0.00013 0.00034 0.00309 0.00340 -1.73569 D33 0.01891 0.00000 0.00443 -0.00020 0.00424 0.02315 D34 -3.13946 -0.00010 0.00007 -0.00015 -0.00006 -3.13951 D35 -3.12963 0.00011 0.00453 0.00085 0.00535 -3.12428 D36 -0.00482 0.00001 0.00017 0.00090 0.00105 -0.00376 D37 -2.01037 -0.00012 -0.00877 0.00001 -0.00876 -2.01913 D38 0.11773 -0.00010 -0.00829 0.00020 -0.00810 0.10963 D39 2.14475 -0.00007 -0.00880 -0.00006 -0.00885 2.13590 D40 1.14749 -0.00003 -0.00454 -0.00004 -0.00460 1.14290 D41 -3.00759 -0.00001 -0.00407 0.00015 -0.00393 -3.01152 D42 -0.98057 0.00002 -0.00457 -0.00010 -0.00469 -0.98525 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.041681 0.001800 NO RMS Displacement 0.011704 0.001200 NO Predicted change in Energy=-4.868718D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786989 1.081098 -0.246973 2 6 0 1.425085 -0.101716 0.442096 3 6 0 2.173806 -0.998277 -0.163440 4 6 0 -2.171784 -0.997744 -0.174544 5 6 0 -1.423831 -0.107645 0.441348 6 6 0 -0.789599 1.085881 -0.233147 7 1 0 1.140500 1.991124 0.227228 8 1 0 1.254424 -0.182501 1.500953 9 1 0 -1.251363 -0.201837 1.498749 10 1 0 -1.144135 1.137415 -1.255357 11 1 0 -1.129839 1.987457 0.266173 12 1 0 1.124639 1.108479 -1.275811 13 1 0 2.619295 -1.817104 0.368594 14 1 0 2.368315 -0.953085 -1.219138 15 1 0 -2.366222 -0.939785 -1.229645 16 1 0 -2.616373 -1.823496 0.347420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510308 0.000000 3 C 2.500808 1.315705 0.000000 4 C 3.616789 3.757735 4.345604 0.000000 5 C 2.602810 2.848922 3.755261 1.315687 0.000000 6 C 1.576656 2.602146 3.623581 2.501072 1.510529 7 H 1.085349 2.123001 3.186983 4.479506 3.320613 8 H 2.206903 1.075560 2.069047 3.900104 2.881218 9 H 2.974618 2.879221 3.889598 2.068949 1.075507 10 H 2.179277 3.319289 4.094166 2.604442 2.123019 11 H 2.181521 3.305030 4.473616 3.192382 2.122868 12 H 1.083173 2.122744 2.603179 4.063910 3.304889 13 H 3.483654 2.091434 1.073312 4.890888 4.390264 14 H 2.753833 2.091461 1.074418 4.658934 4.225204 15 H 3.871996 4.227421 4.663911 1.074431 2.091118 16 H 4.513629 4.393959 4.887512 1.073300 2.091680 6 7 8 9 10 6 C 0.000000 7 H 2.180984 0.000000 8 H 2.965455 2.521903 0.000000 9 H 2.207014 3.485234 2.505863 0.000000 10 H 1.083174 2.854196 3.884908 3.064343 0.000000 11 H 1.085321 2.270675 3.452261 2.515357 1.742938 12 H 2.179901 1.743112 3.064945 3.880786 2.269051 13 H 4.517740 4.087716 2.411854 4.343769 5.052703 14 H 3.886127 3.502552 3.038658 4.588393 4.087640 15 H 2.753556 4.796853 4.597686 3.038357 2.410169 16 H 3.484055 5.355359 4.359653 2.412175 3.674694 11 12 13 14 15 11 H 0.000000 12 H 2.869318 0.000000 13 H 5.342394 3.673840 0.000000 14 H 4.805207 2.408316 1.824941 0.000000 15 H 3.512102 4.047669 5.308431 4.734567 0.000000 16 H 4.091424 5.022601 5.235715 5.297059 1.825008 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 0.786038 1.098265 -0.131857 2 6 0 1.425649 -0.146442 0.436152 3 6 0 2.174062 -0.978278 -0.255951 4 6 0 -2.171538 -0.979492 -0.261590 5 6 0 -1.423262 -0.154131 0.438334 6 6 0 -0.790533 1.100627 -0.115681 7 1 0 1.139680 1.957201 0.429526 8 1 0 1.256399 -0.331591 1.482050 9 1 0 -1.249378 -0.352254 1.481036 10 1 0 -1.146416 1.252702 -1.127356 11 1 0 -1.130604 1.948218 0.470717 12 1 0 1.122345 1.227413 -1.153367 13 1 0 2.620671 -1.845387 0.192002 14 1 0 2.367183 -0.828845 -1.302252 15 1 0 -2.367370 -0.817668 -1.305556 16 1 0 -2.615016 -1.853079 0.176756 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6568114 2.2176948 1.7907401 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 218.5707065885 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.683024405 A.U. after 10 cycles Convg = 0.2707D-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 -0.000098114 0.000043912 -0.000020744 2 6 -0.000236625 0.000123787 0.000044187 3 6 -0.000132259 -0.000122920 0.000063442 4 6 0.000151062 -0.000072658 -0.000065985 5 6 0.000257461 0.000060644 -0.000097986 6 6 0.000096083 0.000134063 0.000080578 7 1 0.000037039 0.000030229 -0.000048333 8 1 -0.000049979 0.000000800 0.000061306 9 1 0.000056507 0.000000888 0.000053635 10 1 -0.000017450 0.000049766 0.000008279 11 1 -0.000029608 -0.000029205 0.000047230 12 1 0.000004095 -0.000070056 0.000001373 13 1 0.000030233 0.000000748 -0.000007998 14 1 0.000154642 -0.000064383 -0.000063189 15 1 -0.000306202 -0.000029370 -0.000045989 16 1 0.000083113 -0.000056245 -0.000009804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306202 RMS 0.000095330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000300686 RMS 0.000083170 Search for a local minimum. Step number 5 out of a maximum of 98 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 1 2 3 4 5 DE= -1.03D-05 DEPred=-4.87D-06 R= 2.11D+00 SS= 1.41D+00 RLast= 8.20D-02 DXNew= 5.0454D-01 2.4601D-01 Trust test= 2.11D+00 RLast= 8.20D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00047 0.00741 0.01243 0.01904 0.02060 Eigenvalues --- 0.02947 0.03075 0.03743 0.03761 0.03964 Eigenvalues --- 0.04508 0.05191 0.05335 0.06541 0.07577 Eigenvalues --- 0.09676 0.10092 0.10233 0.10867 0.11220 Eigenvalues --- 0.11684 0.13254 0.13623 0.15997 0.16149 Eigenvalues --- 0.17336 0.19440 0.25603 0.29459 0.31035 Eigenvalues --- 0.35379 0.35391 0.35617 0.35621 0.36509 Eigenvalues --- 0.36571 0.36645 0.36809 0.36812 0.37251 Eigenvalues --- 0.60834 0.69602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.86911308D-06. DidBck=F Rises=F RFO-DIIS coefs: -0.06265 2.52736 -0.74227 -2.40627 1.68382 Iteration 1 RMS(Cart)= 0.01194879 RMS(Int)= 0.00007998 Iteration 2 RMS(Cart)= 0.00005827 RMS(Int)= 0.00006885 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006885 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85407 0.00002 -0.00056 0.00060 0.00009 2.85416 R2 2.97945 -0.00014 -0.00041 -0.00111 -0.00142 2.97803 R3 2.05101 0.00002 0.00012 0.00004 0.00016 2.05117 R4 2.04690 0.00000 0.00002 0.00000 0.00001 2.04691 R5 2.48632 0.00025 0.00074 -0.00045 0.00034 2.48666 R6 2.03251 0.00007 0.00013 -0.00007 0.00006 2.03257 R7 8.21200 -0.00015 0.03903 0.01665 0.05559 8.26759 R8 2.02827 0.00001 0.00001 -0.00005 -0.00004 2.02823 R9 2.03036 0.00009 0.00003 0.00012 0.00015 2.03050 R10 2.48629 0.00028 0.00077 -0.00049 0.00034 2.48662 R11 2.03038 0.00010 0.00004 0.00014 0.00018 2.03056 R12 2.02824 0.00000 0.00001 -0.00006 -0.00005 2.02820 R13 2.85449 0.00000 -0.00055 0.00077 0.00024 2.85473 R14 2.03241 0.00006 0.00013 -0.00010 0.00003 2.03245 R15 2.04690 0.00000 0.00002 -0.00001 0.00001 2.04692 R16 2.05096 0.00001 0.00012 0.00002 0.00014 2.05110 A1 2.00518 -0.00006 0.00087 -0.00013 0.00079 2.00596 A2 1.89621 -0.00001 -0.00029 -0.00053 -0.00086 1.89535 A3 1.89806 0.00003 -0.00052 0.00048 -0.00004 1.89802 A4 1.89581 0.00002 -0.00013 0.00001 -0.00013 1.89569 A5 1.89649 0.00004 0.00008 0.00032 0.00039 1.89688 A6 1.86739 -0.00001 -0.00007 -0.00015 -0.00021 1.86718 A7 2.17016 0.00006 -0.00086 0.00043 -0.00034 2.16981 A8 2.02745 -0.00006 0.00011 0.00023 0.00027 2.02772 A9 2.08541 0.00000 0.00070 -0.00065 -0.00002 2.08540 A10 0.96676 0.00000 -0.00835 -0.00390 -0.01236 0.95440 A11 2.12695 -0.00001 0.00006 0.00042 0.00063 2.12758 A12 2.12537 0.00008 -0.00063 0.00032 -0.00025 2.12512 A13 2.00030 -0.00005 0.00439 0.00145 0.00579 2.00609 A14 1.75028 0.00014 0.00265 0.00392 0.00653 1.75681 A15 2.03086 -0.00007 0.00056 -0.00073 -0.00037 2.03049 A16 0.96478 -0.00004 -0.00820 -0.00473 -0.01302 0.95176 A17 1.75533 0.00030 0.00211 0.00635 0.00836 1.76369 A18 1.99642 -0.00017 0.00484 -0.00051 0.00433 2.00075 A19 2.12478 0.00016 -0.00064 0.00009 -0.00045 2.12433 A20 2.12742 -0.00006 0.00008 0.00059 0.00079 2.12821 A21 2.03097 -0.00009 0.00055 -0.00068 -0.00034 2.03064 A22 2.17028 0.00008 -0.00096 0.00066 -0.00029 2.16999 A23 2.08535 -0.00001 0.00073 -0.00071 -0.00002 2.08533 A24 2.02738 -0.00007 0.00020 0.00006 0.00022 2.02760 A25 2.00576 -0.00010 0.00090 0.00006 0.00098 2.00674 A26 1.89565 0.00006 0.00018 -0.00011 0.00008 1.89573 A27 1.89656 0.00003 -0.00022 0.00040 0.00016 1.89673 A28 1.89817 0.00000 -0.00053 0.00059 0.00003 1.89820 A29 1.89579 0.00004 -0.00032 -0.00073 -0.00104 1.89476 A30 1.86716 -0.00002 -0.00007 -0.00023 -0.00030 1.86685 D1 2.03858 0.00007 0.00917 0.00975 0.01891 2.05749 D2 -1.12284 0.00002 0.00394 0.01023 0.01418 -1.10866 D3 -2.11751 0.00004 0.00938 0.00927 0.01864 -2.09887 D4 1.00426 0.00000 0.00415 0.00975 0.01390 1.01816 D5 -0.09080 0.00003 0.00886 0.00906 0.01790 -0.07290 D6 3.03097 -0.00001 0.00363 0.00954 0.01316 3.04413 D7 -0.02158 -0.00008 0.00168 -0.01006 -0.00841 -0.03000 D8 -2.15172 -0.00006 0.00162 -0.01078 -0.00919 -2.16091 D9 2.10615 -0.00008 0.00172 -0.01066 -0.00896 2.09719 D10 -2.14890 -0.00004 0.00156 -0.00928 -0.00774 -2.15664 D11 2.00415 -0.00001 0.00150 -0.01001 -0.00852 1.99564 D12 -0.02116 -0.00004 0.00160 -0.00989 -0.00829 -0.02945 D13 2.10864 -0.00006 0.00166 -0.00928 -0.00763 2.10101 D14 -0.02149 -0.00003 0.00160 -0.01000 -0.00841 -0.02990 D15 -2.04681 -0.00006 0.00170 -0.00988 -0.00818 -2.05498 D16 -1.41812 -0.00012 -0.00358 -0.00077 -0.00431 -1.42243 D17 3.12671 -0.00006 -0.00489 -0.00044 -0.00526 3.12145 D18 -0.02049 0.00001 -0.00561 0.00164 -0.00403 -0.02452 D19 1.74391 -0.00008 0.00181 -0.00127 0.00057 1.74448 D20 0.00556 -0.00002 0.00051 -0.00094 -0.00038 0.00518 D21 3.14154 0.00005 -0.00021 0.00114 0.00085 -3.14079 D22 -0.00826 -0.00001 0.00051 -0.00365 -0.00310 -0.01136 D23 2.11145 -0.00001 0.00017 -0.00700 -0.00690 2.10455 D24 -1.98141 -0.00001 0.00456 -0.00373 0.00097 -1.98045 D25 1.96255 0.00001 -0.00329 -0.00475 -0.00815 1.95440 D26 -2.20093 0.00000 -0.00364 -0.00809 -0.01195 -2.21288 D27 -0.01061 0.00000 0.00075 -0.00482 -0.00408 -0.01469 D28 -2.13180 -0.00001 0.00122 -0.00214 -0.00081 -2.13261 D29 -0.01210 -0.00002 0.00088 -0.00548 -0.00461 -0.01671 D30 2.17823 -0.00002 0.00527 -0.00221 0.00326 2.18148 D31 1.42698 0.00021 0.00288 0.00482 0.00760 1.43458 D32 -1.73569 0.00017 -0.00258 0.00515 0.00249 -1.73319 D33 0.02315 -0.00006 0.00557 -0.00063 0.00497 0.02812 D34 -3.13951 -0.00010 0.00011 -0.00031 -0.00014 -3.13966 D35 -3.12428 0.00000 0.00488 0.00134 0.00613 -3.11815 D36 -0.00376 -0.00003 -0.00058 0.00167 0.00103 -0.00274 D37 -2.01913 -0.00005 -0.01066 -0.00054 -0.01120 -2.03033 D38 0.10963 -0.00004 -0.01020 -0.00019 -0.01039 0.09924 D39 2.13590 -0.00004 -0.01075 -0.00055 -0.01130 2.12460 D40 1.14290 -0.00002 -0.00537 -0.00085 -0.00624 1.13665 D41 -3.01152 0.00000 -0.00491 -0.00050 -0.00544 -3.01696 D42 -0.98525 -0.00001 -0.00546 -0.00085 -0.00634 -0.99160 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.043570 0.001800 NO RMS Displacement 0.011958 0.001200 NO Predicted change in Energy=-3.034298D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786081 1.075508 -0.251464 2 6 0 1.426222 -0.104100 0.441298 3 6 0 2.188923 -0.992674 -0.158933 4 6 0 -2.186070 -0.992039 -0.174372 5 6 0 -1.424569 -0.112263 0.440129 6 6 0 -0.789693 1.082211 -0.232365 7 1 0 1.142147 1.987341 0.217514 8 1 0 1.248463 -0.187076 1.498847 9 1 0 -1.244469 -0.213715 1.495604 10 1 0 -1.147654 1.138312 -1.253148 11 1 0 -1.127316 1.982318 0.271519 12 1 0 1.120698 1.097985 -1.281418 13 1 0 2.639502 -1.806998 0.375682 14 1 0 2.391371 -0.944391 -1.213080 15 1 0 -2.388326 -0.926166 -1.227632 16 1 0 -2.635404 -1.815988 0.346326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510356 0.000000 3 C 2.500781 1.315885 0.000000 4 C 3.621377 3.770429 4.375020 0.000000 5 C 2.603090 2.850803 3.767137 1.315864 0.000000 6 C 1.575904 2.602198 3.630798 2.501149 1.510658 7 H 1.085433 2.122476 3.180871 4.484117 3.323542 8 H 2.207149 1.075590 2.069224 3.904310 2.876036 9 H 2.972789 2.873355 3.890045 2.069110 1.075525 10 H 2.178680 3.322585 4.107451 2.603932 2.123160 11 H 2.181033 3.301896 4.475858 3.188507 2.122277 12 H 1.083180 2.122759 2.602294 4.065522 3.302547 13 H 3.483866 2.091941 1.073293 4.924719 4.403743 14 H 2.753480 2.091547 1.074497 4.694055 4.241101 15 H 3.877688 4.244042 4.700825 1.074526 2.091099 16 H 4.519365 4.408672 4.920088 1.073275 2.092271 6 7 8 9 10 6 C 0.000000 7 H 2.180288 0.000000 8 H 2.960112 2.526105 0.000000 9 H 2.207289 3.489140 2.493076 0.000000 10 H 1.083181 2.850769 3.882204 3.064798 0.000000 11 H 1.085394 2.270111 3.443389 2.516877 1.742805 12 H 2.179531 1.743047 3.065548 3.876393 2.268887 13 H 4.525111 4.082168 2.412600 4.344883 5.066605 14 H 3.897189 3.493167 3.038802 4.592406 4.106574 15 H 2.753138 4.800127 4.605017 3.038422 2.408732 16 H 3.484407 5.362070 4.366473 2.413052 3.674181 11 12 13 14 15 11 H 0.000000 12 H 2.871799 0.000000 13 H 5.344032 3.673101 0.000000 14 H 4.811530 2.406362 1.824781 0.000000 15 H 3.506691 4.051337 5.350284 4.779754 0.000000 16 H 4.087426 5.024848 5.274996 5.334782 1.824876 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 0.784777 1.094576 -0.131219 2 6 0 1.427012 -0.150206 0.433781 3 6 0 2.189262 -0.970729 -0.257065 4 6 0 -2.185750 -0.972425 -0.264819 5 6 0 -1.423771 -0.160768 0.436678 6 6 0 -0.790964 1.097836 -0.108812 7 1 0 1.141037 1.952912 0.429586 8 1 0 1.251223 -0.343062 1.477237 9 1 0 -1.241692 -0.371461 1.475529 10 1 0 -1.150809 1.259650 -1.117578 11 1 0 -1.128321 1.940248 0.486682 12 1 0 1.117517 1.224529 -1.153802 13 1 0 2.641389 -1.835910 0.189030 14 1 0 2.389771 -0.812709 -1.300794 15 1 0 -2.389956 -0.797368 -1.305137 16 1 0 -2.633554 -1.846538 0.167981 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7008687 2.1994046 1.7821013 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 218.4533566116 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.683025650 A.U. after 10 cycles Convg = 0.2863D-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 -0.000040142 -0.000029078 -0.000031380 2 6 0.000148270 0.000127695 0.000055666 3 6 -0.000261079 -0.000005201 0.000020730 4 6 0.000285250 0.000068806 -0.000155822 5 6 -0.000120643 0.000038986 -0.000149158 6 6 0.000035556 0.000094608 0.000122521 7 1 0.000031011 0.000027751 -0.000067414 8 1 -0.000040527 0.000004712 0.000019619 9 1 0.000050924 0.000002611 0.000002329 10 1 -0.000049049 0.000056287 0.000023236 11 1 -0.000020218 -0.000052146 0.000064593 12 1 0.000031310 -0.000106687 0.000012458 13 1 -0.000086186 -0.000041760 0.000038251 14 1 0.000144771 -0.000056177 -0.000011637 15 1 -0.000348457 -0.000006196 0.000022199 16 1 0.000239210 -0.000124211 0.000033810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348457 RMS 0.000107517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000332021 RMS 0.000082270 Search for a local minimum. Step number 6 out of a maximum of 98 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 1 2 3 4 5 6 DE= -1.25D-06 DEPred=-3.03D-07 R= 4.10D+00 SS= 1.41D+00 RLast= 8.24D-02 DXNew= 5.0454D-01 2.4717D-01 Trust test= 4.10D+00 RLast= 8.24D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00414 0.01221 0.01827 0.02003 Eigenvalues --- 0.02928 0.03015 0.03626 0.03743 0.03901 Eigenvalues --- 0.04353 0.04926 0.05332 0.06282 0.07335 Eigenvalues --- 0.09685 0.10013 0.10149 0.10911 0.11046 Eigenvalues --- 0.11622 0.12678 0.13324 0.15930 0.15995 Eigenvalues --- 0.16146 0.19432 0.25448 0.29464 0.31034 Eigenvalues --- 0.35378 0.35391 0.35617 0.35621 0.36508 Eigenvalues --- 0.36570 0.36645 0.36809 0.36811 0.37019 Eigenvalues --- 0.60874 0.66991 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.60545037D-06. DidBck=F Rises=F RFO-DIIS coefs: 6.82118 -12.44073 5.56917 1.61805 -0.56766 Iteration 1 RMS(Cart)= 0.01661609 RMS(Int)= 0.00024187 Iteration 2 RMS(Cart)= 0.00012057 RMS(Int)= 0.00022516 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022516 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85416 0.00001 0.00026 -0.00022 -0.00013 2.85403 R2 2.97803 0.00009 0.00113 -0.00074 0.00009 2.97812 R3 2.05117 0.00000 -0.00020 0.00003 -0.00018 2.05099 R4 2.04691 0.00000 -0.00002 0.00001 -0.00001 2.04690 R5 2.48666 0.00003 0.00034 -0.00045 -0.00027 2.48639 R6 2.03257 0.00003 0.00011 -0.00003 0.00008 2.03265 R7 8.26759 -0.00016 -0.06942 0.00969 -0.05944 8.20815 R8 2.02823 0.00001 0.00000 0.00000 0.00000 2.02823 R9 2.03050 0.00004 0.00011 0.00012 0.00023 2.03073 R10 2.48662 0.00007 0.00042 -0.00049 -0.00025 2.48637 R11 2.03056 0.00004 0.00007 0.00009 0.00016 2.03072 R12 2.02820 0.00001 0.00002 0.00002 0.00004 2.02824 R13 2.85473 -0.00002 -0.00034 -0.00016 -0.00058 2.85415 R14 2.03245 0.00001 0.00022 -0.00004 0.00018 2.03263 R15 2.04692 0.00000 -0.00003 0.00000 -0.00003 2.04689 R16 2.05110 -0.00001 -0.00012 0.00004 -0.00008 2.05102 A1 2.00596 -0.00002 -0.00160 -0.00005 -0.00181 2.00416 A2 1.89535 -0.00003 0.00055 -0.00016 0.00051 1.89587 A3 1.89802 0.00000 0.00057 -0.00039 0.00017 1.89819 A4 1.89569 0.00003 0.00120 0.00002 0.00124 1.89692 A5 1.89688 0.00003 -0.00079 0.00053 -0.00020 1.89667 A6 1.86718 -0.00001 0.00017 0.00006 0.00021 1.86739 A7 2.16981 0.00009 0.00048 -0.00006 0.00010 2.16991 A8 2.02772 -0.00007 -0.00041 -0.00008 -0.00028 2.02744 A9 2.08540 -0.00002 -0.00015 0.00017 0.00024 2.08564 A10 0.95440 0.00004 0.01278 -0.00253 0.01057 0.96497 A11 2.12758 -0.00007 0.00076 -0.00068 -0.00033 2.12724 A12 2.12512 0.00009 -0.00050 0.00068 -0.00007 2.12505 A13 2.00609 -0.00012 -0.00635 -0.00039 -0.00658 1.99950 A14 1.75681 0.00011 -0.00688 0.00392 -0.00285 1.75396 A15 2.03049 -0.00003 -0.00028 0.00000 0.00041 2.03089 A16 0.95176 -0.00001 0.01544 -0.00291 0.01281 0.96456 A17 1.76369 0.00033 -0.01430 0.00474 -0.00916 1.75452 A18 2.00075 -0.00029 -0.00043 -0.00107 -0.00157 1.99918 A19 2.12433 0.00019 0.00037 0.00042 0.00036 2.12469 A20 2.12821 -0.00014 0.00009 -0.00045 -0.00062 2.12759 A21 2.03064 -0.00006 -0.00047 0.00004 0.00026 2.03090 A22 2.16999 0.00012 -0.00009 0.00025 0.00014 2.17013 A23 2.08533 -0.00003 0.00009 0.00006 0.00023 2.08555 A24 2.02760 -0.00009 -0.00008 -0.00028 -0.00029 2.02730 A25 2.00674 -0.00007 -0.00238 0.00005 -0.00239 2.00435 A26 1.89573 0.00006 0.00048 0.00030 0.00074 1.89647 A27 1.89673 0.00004 0.00010 0.00016 0.00032 1.89705 A28 1.89820 -0.00004 0.00024 -0.00031 0.00003 1.89823 A29 1.89476 0.00004 0.00127 -0.00029 0.00093 1.89569 A30 1.86685 -0.00002 0.00047 0.00010 0.00056 1.86741 D1 2.05749 -0.00001 -0.03039 0.00494 -0.02542 2.03207 D2 -1.10866 0.00002 -0.02827 0.00595 -0.02233 -1.13099 D3 -2.09887 -0.00001 -0.02952 0.00481 -0.02466 -2.12353 D4 1.01816 0.00002 -0.02740 0.00582 -0.02158 0.99659 D5 -0.07290 -0.00003 -0.02870 0.00459 -0.02404 -0.09694 D6 3.04413 -0.00001 -0.02657 0.00560 -0.02095 3.02318 D7 -0.03000 -0.00011 0.03062 -0.00372 0.02704 -0.00296 D8 -2.16091 -0.00005 0.03157 -0.00358 0.02808 -2.13282 D9 2.09719 -0.00009 0.03071 -0.00395 0.02685 2.12404 D10 -2.15664 -0.00008 0.03009 -0.00349 0.02668 -2.12997 D11 1.99564 -0.00002 0.03104 -0.00335 0.02772 2.02336 D12 -0.02945 -0.00005 0.03018 -0.00372 0.02649 -0.00297 D13 2.10101 -0.00011 0.02967 -0.00386 0.02586 2.12687 D14 -0.02990 -0.00005 0.03062 -0.00372 0.02691 -0.00299 D15 -2.05498 -0.00008 0.02976 -0.00408 0.02567 -2.02931 D16 -1.42243 -0.00005 -0.00073 -0.00085 -0.00172 -1.42415 D17 3.12145 0.00005 0.00103 0.00054 0.00138 3.12282 D18 -0.02452 0.00007 -0.00032 0.00231 0.00218 -0.02234 D19 1.74448 -0.00008 -0.00292 -0.00189 -0.00490 1.73958 D20 0.00518 0.00002 -0.00116 -0.00050 -0.00180 0.00338 D21 -3.14079 0.00004 -0.00252 0.00128 -0.00100 3.14139 D22 -0.01136 -0.00001 0.01168 -0.00116 0.01034 -0.00102 D23 2.10455 0.00000 0.01779 -0.00344 0.01464 2.11918 D24 -1.98045 0.00000 0.00870 -0.00065 0.00765 -1.97280 D25 1.95440 -0.00001 0.01787 -0.00231 0.01583 1.97023 D26 -2.21288 0.00000 0.02398 -0.00459 0.02013 -2.19275 D27 -0.01469 0.00000 0.01489 -0.00180 0.01314 -0.00155 D28 -2.13261 -0.00003 0.01081 0.00025 0.01064 -2.12198 D29 -0.01671 -0.00003 0.01693 -0.00203 0.01494 -0.00177 D30 2.18148 -0.00003 0.00783 0.00077 0.00795 2.18943 D31 1.43458 0.00017 -0.01189 0.00236 -0.00918 1.42541 D32 -1.73319 0.00021 -0.00900 0.00351 -0.00522 -1.73841 D33 0.02812 -0.00014 -0.00328 -0.00195 -0.00530 0.02282 D34 -3.13966 -0.00010 -0.00039 -0.00080 -0.00135 -3.14100 D35 -3.11815 -0.00012 -0.00427 -0.00029 -0.00427 -3.12242 D36 -0.00274 -0.00009 -0.00138 0.00086 -0.00032 -0.00306 D37 -2.03033 0.00003 0.00232 -0.00162 0.00074 -2.02959 D38 0.09924 0.00003 0.00149 -0.00143 0.00008 0.09932 D39 2.12460 0.00000 0.00288 -0.00164 0.00126 2.12586 D40 1.13665 -0.00001 -0.00047 -0.00274 -0.00310 1.13356 D41 -3.01696 -0.00001 -0.00131 -0.00255 -0.00376 -3.02072 D42 -0.99160 -0.00003 0.00008 -0.00276 -0.00258 -0.99418 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.050229 0.001800 NO RMS Displacement 0.016618 0.001200 NO Predicted change in Energy=-2.045854D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787875 1.083368 -0.241444 2 6 0 1.422414 -0.104828 0.441580 3 6 0 2.171819 -0.998125 -0.168006 4 6 0 -2.171749 -0.998013 -0.169379 5 6 0 -1.422244 -0.105642 0.441415 6 6 0 -0.788077 1.084005 -0.239568 7 1 0 1.136536 1.989266 0.244094 8 1 0 1.249762 -0.191631 1.499711 9 1 0 -1.249215 -0.194279 1.499319 10 1 0 -1.135836 1.124919 -1.264575 11 1 0 -1.134978 1.988710 0.249468 12 1 0 1.133438 1.120931 -1.267330 13 1 0 2.617793 -1.819263 0.360002 14 1 0 2.367890 -0.946534 -1.223325 15 1 0 -2.367739 -0.944549 -1.224611 16 1 0 -2.617784 -1.820072 0.357155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510289 0.000000 3 C 2.500662 1.315743 0.000000 4 C 3.618938 3.753539 4.343568 0.000000 5 C 2.600897 2.844659 3.753027 1.315732 0.000000 6 C 1.575952 2.600684 3.619581 2.500855 1.510353 7 H 1.085340 2.122724 3.188439 4.476554 3.312843 8 H 2.206940 1.075633 2.069275 3.891381 2.875240 9 H 2.968564 2.874790 3.889681 2.069205 1.075620 10 H 2.179263 3.311780 4.080485 2.603730 2.122901 11 H 2.181284 3.310599 4.475531 3.189175 2.122657 12 H 1.083174 2.122820 2.603296 4.076724 3.309955 13 H 3.483620 2.091620 1.073291 4.888191 4.389195 14 H 2.753369 2.091483 1.074618 4.660662 4.224166 15 H 3.877752 4.224522 4.661209 1.074609 2.091260 16 H 4.515174 4.390033 4.887912 1.073297 2.091814 6 7 8 9 10 6 C 0.000000 7 H 2.181183 0.000000 8 H 2.967343 2.519068 0.000000 9 H 2.206895 3.469188 2.498979 0.000000 10 H 1.083167 2.861267 3.881451 3.064677 0.000000 11 H 1.085351 2.271521 3.464676 2.518058 1.743118 12 H 2.179421 1.743106 3.064778 3.880871 2.269279 13 H 4.515352 4.088086 2.412391 4.346536 5.039562 14 H 3.879561 3.505491 3.038916 4.589350 4.070468 15 H 2.753303 4.800448 4.590766 3.038716 2.408709 16 H 3.483901 5.349649 4.349157 2.412617 3.674118 11 12 13 14 15 11 H 0.000000 12 H 2.863464 0.000000 13 H 5.347539 3.673726 0.000000 14 H 4.801548 2.408365 1.825112 0.000000 15 H 3.506653 4.065251 5.303928 4.735630 0.000000 16 H 4.088658 5.035882 5.235578 5.302634 1.825115 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 0.787794 1.099667 -0.124493 2 6 0 1.422488 -0.150540 0.436862 3 6 0 2.171829 -0.978735 -0.258668 4 6 0 -2.171739 -0.978719 -0.259352 5 6 0 -1.422171 -0.151486 0.437056 6 6 0 -0.788156 1.100030 -0.122319 7 1 0 1.136499 1.952797 0.448688 8 1 0 1.250007 -0.342169 1.481138 9 1 0 -1.248970 -0.344898 1.480872 10 1 0 -1.136081 1.242674 -1.138120 11 1 0 -1.135015 1.951587 0.454331 12 1 0 1.133193 1.239101 -1.141609 13 1 0 2.617919 -1.848295 0.184978 14 1 0 2.367731 -0.822422 -1.303653 15 1 0 -2.367899 -0.820573 -1.304004 16 1 0 -2.617659 -1.849097 0.182873 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6569002 2.2204622 1.7924012 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 218.6228854287 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.683020136 A.U. after 10 cycles Convg = 0.4388D-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 0.000020326 0.000063670 0.000042491 2 6 0.000066250 0.000075859 -0.000016178 3 6 -0.000022872 0.000011699 -0.000032503 4 6 0.000034093 0.000045695 -0.000110545 5 6 -0.000033116 0.000057857 0.000021774 6 6 -0.000045957 0.000073240 0.000038130 7 1 0.000010147 0.000022777 -0.000016416 8 1 -0.000014133 -0.000011004 -0.000029949 9 1 0.000013102 -0.000007835 -0.000019828 10 1 -0.000023912 0.000008352 0.000006890 11 1 -0.000003274 0.000010222 -0.000014660 12 1 0.000007300 -0.000011277 0.000008946 13 1 -0.000111525 -0.000101133 -0.000024291 14 1 0.000172780 -0.000068002 0.000084410 15 1 -0.000212261 -0.000078792 0.000072657 16 1 0.000143052 -0.000091327 -0.000010929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212261 RMS 0.000064880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000209566 RMS 0.000066595 Search for a local minimum. Step number 7 out of a maximum of 98 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 1 2 3 4 5 6 7 DE= 5.51D-06 DEPred=-2.05D-05 R=-2.70D-01 Trust test=-2.70D-01 RLast= 1.25D-01 DXMaxT set to 1.50D-01 ITU= -1 1 1 1 1 1 0 Eigenvalues --- -0.00183 0.00150 0.01216 0.01343 0.01971 Eigenvalues --- 0.02088 0.02927 0.03214 0.03760 0.03941 Eigenvalues --- 0.03951 0.04825 0.05334 0.05987 0.06850 Eigenvalues --- 0.09666 0.09876 0.10157 0.10672 0.10847 Eigenvalues --- 0.11670 0.12706 0.12845 0.15996 0.16038 Eigenvalues --- 0.16115 0.19366 0.24871 0.29453 0.31036 Eigenvalues --- 0.35377 0.35390 0.35617 0.35621 0.36071 Eigenvalues --- 0.36505 0.36575 0.36645 0.36809 0.36812 Eigenvalues --- 0.60810 0.63125 Use linear search instead of GDIIS. RFO step: Lambda=-1.83329632D-03 EMin=-1.83318605D-03 Mixed 1 eigenvectors in step. Raw Step.Grad= 5.26D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.75D-01 in eigenvector direction(s). Step.Grad= 1.83D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.04730935 RMS(Int)= 0.00110254 Iteration 2 RMS(Cart)= 0.00137995 RMS(Int)= 0.00029621 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00029621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85403 0.00009 0.00000 -0.00142 -0.00149 2.85254 R2 2.97812 0.00012 0.00000 0.00013 -0.00009 2.97803 R3 2.05099 0.00001 0.00000 0.00006 0.00006 2.05105 R4 2.04690 -0.00001 0.00000 0.00005 0.00005 2.04695 R5 2.48639 0.00011 0.00000 -0.00056 -0.00070 2.48570 R6 2.03265 -0.00003 0.00000 0.00037 0.00037 2.03302 R7 8.20815 0.00001 0.00000 0.01541 0.01563 8.22378 R8 2.02823 0.00002 0.00000 -0.00002 -0.00002 2.02821 R9 2.03073 -0.00005 0.00000 0.00001 0.00001 2.03074 R10 2.48637 0.00012 0.00000 -0.00064 -0.00076 2.48561 R11 2.03072 -0.00004 0.00000 0.00008 0.00008 2.03080 R12 2.02824 0.00001 0.00000 -0.00002 -0.00002 2.02822 R13 2.85415 0.00006 0.00000 0.00021 0.00010 2.85425 R14 2.03263 -0.00002 0.00000 -0.00033 -0.00033 2.03230 R15 2.04689 0.00000 0.00000 0.00001 0.00001 2.04690 R16 2.05102 0.00000 0.00000 -0.00027 -0.00027 2.05075 A1 2.00416 -0.00003 0.00000 0.00028 -0.00109 2.00307 A2 1.89587 0.00002 0.00000 -0.00009 0.00031 1.89618 A3 1.89819 0.00000 0.00000 0.00071 0.00114 1.89933 A4 1.89692 0.00002 0.00000 -0.00375 -0.00326 1.89366 A5 1.89667 0.00001 0.00000 0.00177 0.00205 1.89873 A6 1.86739 -0.00001 0.00000 0.00114 0.00098 1.86837 A7 2.16991 0.00013 0.00000 -0.00251 -0.00221 2.16770 A8 2.02744 -0.00007 0.00000 0.00142 0.00127 2.02871 A9 2.08564 -0.00007 0.00000 0.00106 0.00091 2.08655 A10 0.96497 0.00002 0.00000 0.00332 0.00284 0.96781 A11 2.12724 -0.00005 0.00000 -0.00031 -0.00028 2.12696 A12 2.12505 0.00011 0.00000 0.00002 0.00000 2.12505 A13 1.99950 -0.00016 0.00000 0.01367 0.01398 2.01349 A14 1.75396 0.00017 0.00000 -0.01635 -0.01627 1.73769 A15 2.03089 -0.00006 0.00000 0.00029 0.00027 2.03116 A16 0.96456 0.00002 0.00000 -0.00860 -0.00902 0.95554 A17 1.75452 0.00021 0.00000 0.01544 0.01541 1.76993 A18 1.99918 -0.00019 0.00000 -0.01120 -0.01084 1.98833 A19 2.12469 0.00015 0.00000 -0.00063 -0.00061 2.12408 A20 2.12759 -0.00008 0.00000 -0.00019 -0.00020 2.12739 A21 2.03090 -0.00007 0.00000 0.00081 0.00080 2.03170 A22 2.17013 0.00010 0.00000 0.00046 0.00074 2.17087 A23 2.08555 -0.00005 0.00000 -0.00042 -0.00056 2.08500 A24 2.02730 -0.00005 0.00000 -0.00005 -0.00019 2.02711 A25 2.00435 -0.00006 0.00000 0.00178 0.00032 2.00467 A26 1.89647 0.00003 0.00000 -0.00304 -0.00269 1.89378 A27 1.89705 0.00002 0.00000 0.00115 0.00162 1.89867 A28 1.89823 0.00000 0.00000 0.00040 0.00083 1.89906 A29 1.89569 0.00003 0.00000 -0.00047 -0.00002 1.89567 A30 1.86741 -0.00002 0.00000 0.00009 -0.00009 1.86732 D1 2.03207 -0.00002 0.00000 0.04766 0.04736 2.07943 D2 -1.13099 0.00000 0.00000 0.04627 0.04619 -1.08480 D3 -2.12353 -0.00001 0.00000 0.04292 0.04262 -2.08092 D4 0.99659 0.00001 0.00000 0.04154 0.04146 1.03804 D5 -0.09694 -0.00001 0.00000 0.04462 0.04457 -0.05237 D6 3.02318 0.00001 0.00000 0.04323 0.04340 3.06658 D7 -0.00296 -0.00001 0.00000 -0.10436 -0.10437 -0.10733 D8 -2.13282 0.00001 0.00000 -0.10380 -0.10364 -2.23646 D9 2.12404 0.00001 0.00000 -0.10288 -0.10294 2.02110 D10 -2.12997 -0.00002 0.00000 -0.10161 -0.10158 -2.23154 D11 2.02336 0.00000 0.00000 -0.10105 -0.10084 1.92251 D12 -0.00297 0.00000 0.00000 -0.10013 -0.10015 -0.10311 D13 2.12687 -0.00002 0.00000 -0.10190 -0.10207 2.02480 D14 -0.00299 0.00000 0.00000 -0.10134 -0.10134 -0.10433 D15 -2.02931 -0.00001 0.00000 -0.10042 -0.10065 -2.12996 D16 -1.42415 -0.00010 0.00000 0.02355 0.02390 -1.40025 D17 3.12282 0.00007 0.00000 0.00360 0.00387 3.12669 D18 -0.02234 0.00007 0.00000 0.00269 0.00277 -0.01958 D19 1.73958 -0.00012 0.00000 0.02498 0.02510 1.76468 D20 0.00338 0.00005 0.00000 0.00502 0.00507 0.00844 D21 3.14139 0.00005 0.00000 0.00412 0.00396 -3.13783 D22 -0.00102 -0.00002 0.00000 -0.03810 -0.03806 -0.03909 D23 2.11918 0.00001 0.00000 -0.04790 -0.04784 2.07134 D24 -1.97280 -0.00003 0.00000 -0.04239 -0.04227 -2.01507 D25 1.97023 0.00002 0.00000 -0.04544 -0.04554 1.92468 D26 -2.19275 0.00005 0.00000 -0.05524 -0.05532 -2.24807 D27 -0.00155 0.00001 0.00000 -0.04973 -0.04974 -0.05129 D28 -2.12198 -0.00003 0.00000 -0.04886 -0.04888 -2.17086 D29 -0.00177 0.00000 0.00000 -0.05866 -0.05866 -0.06043 D30 2.18943 -0.00004 0.00000 -0.05315 -0.05308 2.13635 D31 1.42541 0.00013 0.00000 0.02233 0.02188 1.44729 D32 -1.73841 0.00014 0.00000 0.02194 0.02172 -1.71669 D33 0.02282 -0.00007 0.00000 0.00620 0.00607 0.02888 D34 -3.14100 -0.00005 0.00000 0.00580 0.00591 -3.13509 D35 -3.12242 -0.00007 0.00000 0.00321 0.00292 -3.11950 D36 -0.00306 -0.00005 0.00000 0.00282 0.00276 -0.00029 D37 -2.02959 0.00002 0.00000 0.04211 0.04234 -1.98725 D38 0.09932 0.00002 0.00000 0.03968 0.03969 0.13901 D39 2.12586 0.00001 0.00000 0.03975 0.04003 2.16589 D40 1.13356 0.00001 0.00000 0.04250 0.04250 1.17605 D41 -3.02072 0.00000 0.00000 0.04007 0.03985 -2.98087 D42 -0.99418 0.00000 0.00000 0.04013 0.04018 -0.95400 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.175870 0.001800 NO RMS Displacement 0.047287 0.001200 NO Predicted change in Energy=-1.328540D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780855 1.069037 -0.273936 2 6 0 1.426650 -0.090557 0.445006 3 6 0 2.179755 -0.996419 -0.140194 4 6 0 -2.171717 -0.994023 -0.196593 5 6 0 -1.420231 -0.120471 0.437651 6 6 0 -0.793461 1.092956 -0.207387 7 1 0 1.157588 1.993973 0.151028 8 1 0 1.260471 -0.144053 1.506577 9 1 0 -1.239806 -0.243774 1.490660 10 1 0 -1.178702 1.191011 -1.214978 11 1 0 -1.106750 1.976531 0.339262 12 1 0 1.085868 1.049575 -1.313124 13 1 0 2.631979 -1.799000 0.410524 14 1 0 2.372001 -0.974976 -1.197262 15 1 0 -2.370631 -0.908928 -1.249242 16 1 0 -2.613965 -1.832619 0.306516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509499 0.000000 3 C 2.498182 1.315375 0.000000 4 C 3.602760 3.765122 4.351838 0.000000 5 C 2.601166 2.847048 3.749812 1.315329 0.000000 6 C 1.575903 2.599080 3.634559 2.501037 1.510404 7 H 1.085371 2.122283 3.173654 4.487008 3.346369 8 H 2.207225 1.075830 2.069653 3.924685 2.886057 9 H 2.986693 2.868249 3.862583 2.068370 1.075446 10 H 2.177223 3.344522 4.149608 2.607214 2.123560 11 H 2.182340 3.271415 4.457513 3.200858 2.122586 12 H 1.083201 2.122983 2.599701 4.004347 3.273340 13 H 3.481491 2.091120 1.073281 4.908368 4.386183 14 H 2.749958 2.091155 1.074621 4.652641 4.217125 15 H 3.846483 4.237872 4.684406 1.074653 2.090582 16 H 4.503480 4.402333 4.886567 1.073287 2.091326 6 7 8 9 10 6 C 0.000000 7 H 2.178735 0.000000 8 H 2.947287 2.533625 0.000000 9 H 2.206680 3.542545 2.502315 0.000000 10 H 1.083174 2.822937 3.890864 3.063139 0.000000 11 H 1.085210 2.272216 3.385740 2.504632 1.742952 12 H 2.180921 1.743782 3.066912 3.865581 2.271104 13 H 4.525358 4.077721 2.412720 4.310004 5.109179 14 H 3.908497 3.479561 3.039190 4.561220 4.159244 15 H 2.753265 4.778695 4.622172 3.037805 2.414874 16 H 3.483866 5.375091 4.393479 2.411418 3.676583 11 12 13 14 15 11 H 0.000000 12 H 2.897793 0.000000 13 H 5.313926 3.670940 0.000000 14 H 4.813939 2.401327 1.825261 0.000000 15 H 3.527976 3.973311 5.345387 4.743377 0.000000 16 H 4.096632 4.961758 5.247083 5.277950 1.825596 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 0.776351 1.091008 -0.162795 2 6 0 1.429891 -0.132858 0.431868 3 6 0 2.180749 -0.973356 -0.246356 4 6 0 -2.171012 -0.978056 -0.271895 5 6 0 -1.416896 -0.170214 0.441400 6 6 0 -0.797492 1.103537 -0.083212 7 1 0 1.154099 1.969837 0.350036 8 1 0 1.271510 -0.292877 1.483874 9 1 0 -1.228590 -0.397818 1.475480 10 1 0 -1.190222 1.300873 -1.073205 11 1 0 -1.108775 1.927009 0.551357 12 1 0 1.073886 1.176602 -1.200809 13 1 0 2.638717 -1.825726 0.218040 14 1 0 2.365300 -0.845603 -1.297275 15 1 0 -2.377719 -0.788557 -1.309316 16 1 0 -2.607755 -1.864108 0.147761 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6752325 2.2148396 1.7910682 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 218.6288351700 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.683164474 A.U. after 11 cycles Convg = 0.3539D-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 -0.000498239 0.000231370 0.000116370 2 6 0.000113508 0.000556111 0.000378436 3 6 0.000170111 -0.000609469 0.000013583 4 6 -0.000022743 -0.000320251 -0.000536625 5 6 0.000214041 0.000135661 -0.000082205 6 6 0.000290748 0.000271147 0.000036667 7 1 0.000112558 0.000240316 -0.000326455 8 1 -0.000058036 0.000014848 -0.000085844 9 1 0.000027098 0.000028634 0.000014007 10 1 -0.000133041 0.000314330 0.000049175 11 1 0.000012029 -0.000098344 0.000251978 12 1 -0.000015094 -0.000386220 0.000071379 13 1 0.000153541 0.000011657 -0.000020893 14 1 -0.000023250 -0.000214786 0.000091389 15 1 -0.000598368 0.000034403 0.000150317 16 1 0.000255137 -0.000209407 -0.000121277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609469 RMS 0.000246802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000703499 RMS 0.000190612 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 8 ITU= 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00211 0.00126 0.01208 0.01484 0.01965 Eigenvalues --- 0.02090 0.02912 0.03214 0.03756 0.03917 Eigenvalues --- 0.03942 0.04866 0.05338 0.05994 0.06783 Eigenvalues --- 0.09659 0.09819 0.10207 0.10728 0.10862 Eigenvalues --- 0.11661 0.12576 0.12961 0.15973 0.15999 Eigenvalues --- 0.16066 0.19338 0.24857 0.29448 0.30952 Eigenvalues --- 0.35376 0.35385 0.35615 0.35621 0.36117 Eigenvalues --- 0.36503 0.36575 0.36644 0.36809 0.36812 Eigenvalues --- 0.60824 0.62384 RFO step: Lambda=-2.38014553D-03 EMin=-2.10750793D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.04886833 RMS(Int)= 0.00115804 Iteration 2 RMS(Cart)= 0.00143211 RMS(Int)= 0.00029559 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00029559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85254 0.00033 0.00000 0.00099 0.00084 2.85338 R2 2.97803 -0.00014 0.00000 -0.00245 -0.00271 2.97531 R3 2.05105 0.00012 0.00000 0.00079 0.00079 2.05184 R4 2.04695 -0.00007 0.00000 -0.00038 -0.00038 2.04658 R5 2.48570 0.00066 0.00000 0.00227 0.00212 2.48782 R6 2.03302 -0.00008 0.00000 0.00022 0.00022 2.03324 R7 8.22378 0.00009 0.00000 -0.00296 -0.00269 8.22110 R8 2.02821 0.00005 0.00000 0.00020 0.00020 2.02840 R9 2.03074 -0.00010 0.00000 -0.00004 -0.00004 2.03070 R10 2.48561 0.00070 0.00000 0.00180 0.00164 2.48725 R11 2.03080 -0.00003 0.00000 0.00040 0.00040 2.03120 R12 2.02822 0.00000 0.00000 -0.00003 -0.00003 2.02819 R13 2.85425 0.00018 0.00000 0.00102 0.00094 2.85519 R14 2.03230 0.00001 0.00000 0.00006 0.00006 2.03235 R15 2.04690 0.00003 0.00000 0.00020 0.00020 2.04710 R16 2.05075 0.00004 0.00000 0.00000 0.00000 2.05075 A1 2.00307 0.00002 0.00000 -0.00262 -0.00403 1.99904 A2 1.89618 -0.00004 0.00000 0.00168 0.00215 1.89832 A3 1.89933 -0.00003 0.00000 -0.00100 -0.00061 1.89872 A4 1.89366 0.00011 0.00000 -0.00056 -0.00007 1.89359 A5 1.89873 -0.00005 0.00000 0.00220 0.00250 1.90123 A6 1.86837 -0.00002 0.00000 0.00050 0.00032 1.86869 A7 2.16770 0.00022 0.00000 0.00020 0.00040 2.16810 A8 2.02871 -0.00016 0.00000 -0.00077 -0.00086 2.02785 A9 2.08655 -0.00006 0.00000 0.00057 0.00047 2.08702 A10 0.96781 0.00016 0.00000 0.00978 0.00930 0.97711 A11 2.12696 0.00008 0.00000 0.00260 0.00252 2.12949 A12 2.12505 0.00000 0.00000 -0.00048 -0.00045 2.12460 A13 2.01349 0.00005 0.00000 0.01806 0.01841 2.03190 A14 1.73769 -0.00008 0.00000 -0.02140 -0.02138 1.71631 A15 2.03116 -0.00007 0.00000 -0.00210 -0.00207 2.02910 A16 0.95554 0.00001 0.00000 -0.01045 -0.01086 0.94468 A17 1.76993 0.00059 0.00000 0.02743 0.02745 1.79737 A18 1.98833 -0.00043 0.00000 -0.01740 -0.01707 1.97126 A19 2.12408 0.00032 0.00000 0.00221 0.00228 2.12636 A20 2.12739 -0.00016 0.00000 -0.00094 -0.00104 2.12635 A21 2.03170 -0.00016 0.00000 -0.00127 -0.00123 2.03047 A22 2.17087 0.00019 0.00000 0.00458 0.00488 2.17575 A23 2.08500 -0.00005 0.00000 -0.00170 -0.00185 2.08315 A24 2.02711 -0.00014 0.00000 -0.00284 -0.00299 2.02413 A25 2.00467 -0.00020 0.00000 -0.00430 -0.00571 1.99896 A26 1.89378 0.00013 0.00000 -0.00054 -0.00024 1.89354 A27 1.89867 0.00006 0.00000 0.00383 0.00432 1.90299 A28 1.89906 -0.00006 0.00000 0.00018 0.00065 1.89972 A29 1.89567 0.00014 0.00000 0.00147 0.00187 1.89754 A30 1.86732 -0.00006 0.00000 -0.00043 -0.00061 1.86671 D1 2.07943 -0.00013 0.00000 0.03637 0.03606 2.11549 D2 -1.08480 -0.00008 0.00000 0.03627 0.03620 -1.04860 D3 -2.08092 0.00000 0.00000 0.03512 0.03483 -2.04609 D4 1.03804 0.00005 0.00000 0.03503 0.03497 1.07301 D5 -0.05237 -0.00005 0.00000 0.03608 0.03605 -0.01632 D6 3.06658 -0.00001 0.00000 0.03599 0.03620 3.10278 D7 -0.10733 -0.00027 0.00000 -0.10660 -0.10647 -0.21380 D8 -2.23646 -0.00015 0.00000 -0.10348 -0.10325 -2.33971 D9 2.02110 -0.00018 0.00000 -0.10474 -0.10473 1.91637 D10 -2.23154 -0.00032 0.00000 -0.10657 -0.10647 -2.33801 D11 1.92251 -0.00020 0.00000 -0.10346 -0.10325 1.81927 D12 -0.10311 -0.00023 0.00000 -0.10472 -0.10472 -0.20784 D13 2.02480 -0.00033 0.00000 -0.10805 -0.10816 1.91664 D14 -0.10433 -0.00021 0.00000 -0.10493 -0.10494 -0.20927 D15 -2.12996 -0.00024 0.00000 -0.10619 -0.10642 -2.23638 D16 -1.40025 0.00004 0.00000 0.02816 0.02858 -1.37167 D17 3.12669 -0.00006 0.00000 0.00102 0.00128 3.12798 D18 -0.01958 0.00004 0.00000 0.00533 0.00544 -0.01413 D19 1.76468 -0.00001 0.00000 0.02827 0.02845 1.79314 D20 0.00844 -0.00011 0.00000 0.00113 0.00115 0.00959 D21 -3.13783 -0.00001 0.00000 0.00544 0.00531 -3.13252 D22 -0.03909 -0.00008 0.00000 -0.03848 -0.03845 -0.07753 D23 2.07134 -0.00010 0.00000 -0.05306 -0.05305 2.01829 D24 -2.01507 -0.00014 0.00000 -0.04552 -0.04549 -2.06055 D25 1.92468 0.00002 0.00000 -0.04295 -0.04295 1.88173 D26 -2.24807 0.00000 0.00000 -0.05753 -0.05756 -2.30563 D27 -0.05129 -0.00003 0.00000 -0.04999 -0.05000 -0.10129 D28 -2.17086 -0.00010 0.00000 -0.05074 -0.05073 -2.22159 D29 -0.06043 -0.00012 0.00000 -0.06532 -0.06533 -0.12576 D30 2.13635 -0.00016 0.00000 -0.05777 -0.05777 2.07858 D31 1.44729 0.00040 0.00000 0.02958 0.02925 1.47653 D32 -1.71669 0.00040 0.00000 0.03188 0.03176 -1.68493 D33 0.02888 -0.00020 0.00000 -0.00012 -0.00021 0.02868 D34 -3.13509 -0.00019 0.00000 0.00219 0.00231 -3.13279 D35 -3.11950 -0.00007 0.00000 0.00149 0.00125 -3.11825 D36 -0.00029 -0.00006 0.00000 0.00379 0.00377 0.00347 D37 -1.98725 0.00007 0.00000 0.03898 0.03923 -1.94802 D38 0.13901 0.00005 0.00000 0.03545 0.03549 0.17450 D39 2.16589 0.00003 0.00000 0.03584 0.03614 2.20203 D40 1.17605 0.00007 0.00000 0.03674 0.03678 1.21283 D41 -2.98087 0.00005 0.00000 0.03321 0.03305 -2.94782 D42 -0.95400 0.00002 0.00000 0.03360 0.03369 -0.92030 Item Value Threshold Converged? Maximum Force 0.000703 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.179258 0.001800 NO RMS Displacement 0.048929 0.001200 NO Predicted change in Energy=-4.683513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771839 1.058144 -0.304299 2 6 0 1.430025 -0.072466 0.449650 3 6 0 2.180420 -0.997910 -0.110368 4 6 0 -2.168432 -0.991587 -0.226871 5 6 0 -1.413177 -0.135870 0.428653 6 6 0 -0.796652 1.104299 -0.175254 7 1 0 1.174945 1.999687 0.056168 8 1 0 1.275373 -0.086642 1.514328 9 1 0 -1.218882 -0.297237 1.474052 10 1 0 -1.218054 1.260100 -1.160972 11 1 0 -1.077046 1.961757 0.427927 12 1 0 1.036079 0.979410 -1.351617 13 1 0 2.641703 -1.779831 0.462322 14 1 0 2.364633 -1.011920 -1.168967 15 1 0 -2.381765 -0.873345 -1.273695 16 1 0 -2.601105 -1.848325 0.253448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509942 0.000000 3 C 2.499813 1.316495 0.000000 4 C 3.585050 3.775097 4.350416 0.000000 5 C 2.595609 2.843987 3.734648 1.316197 0.000000 6 C 1.574467 2.594874 3.645058 2.505431 1.510902 7 H 1.085788 2.124550 3.166118 4.495108 3.376051 8 H 2.207145 1.075945 2.071028 3.963646 2.899899 9 H 2.993754 2.848970 3.815309 2.068068 1.075476 10 H 2.175856 3.373745 4.213312 2.616459 2.124550 11 H 2.184273 3.228613 4.434014 3.215918 2.124388 12 H 1.083003 2.122781 2.600002 3.926674 3.226773 13 H 3.483992 2.093662 1.073385 4.922775 4.375591 14 H 2.751328 2.091886 1.074599 4.629971 4.194247 15 H 3.823035 4.259234 4.709818 1.074864 2.092850 16 H 4.487248 4.409329 4.870169 1.073272 2.091500 6 7 8 9 10 6 C 0.000000 7 H 2.177721 0.000000 8 H 2.926827 2.547368 0.000000 9 H 2.205174 3.607861 2.503454 0.000000 10 H 1.083279 2.784755 3.897195 3.060826 0.000000 11 H 1.085211 2.282784 3.303042 2.493502 1.742644 12 H 2.181359 1.744164 3.067143 3.833938 2.279528 13 H 4.532879 4.074444 2.416705 4.257441 5.174359 14 H 3.931866 3.462094 3.040181 4.509757 4.242380 15 H 2.762287 4.761621 4.665473 3.038801 2.432801 16 H 3.486807 5.394874 4.440769 2.409624 3.684525 11 12 13 14 15 11 H 0.000000 12 H 2.932078 0.000000 13 H 5.275392 3.671758 0.000000 14 H 4.820579 2.400794 1.824159 0.000000 15 H 3.554661 3.888500 5.391726 4.749576 0.000000 16 H 4.107302 4.878670 5.247414 5.232723 1.825065 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 0.762452 1.084152 -0.203037 2 6 0 1.437185 -0.111275 0.425944 3 6 0 2.181789 -0.973418 -0.233929 4 6 0 -2.168381 -0.979073 -0.279875 5 6 0 -1.405720 -0.187584 0.444188 6 6 0 -0.803875 1.109032 -0.045091 7 1 0 1.167851 1.988042 0.241450 8 1 0 1.300068 -0.230424 1.486444 9 1 0 -1.193699 -0.449455 1.465521 10 1 0 -1.241971 1.358302 -1.003960 11 1 0 -1.077580 1.901816 0.643576 12 1 0 1.009778 1.109727 -1.257111 13 1 0 2.655356 -1.805151 0.251984 14 1 0 2.348670 -0.882756 -1.291612 15 1 0 -2.399298 -0.760082 -1.306546 16 1 0 -2.589876 -1.881021 0.121053 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6706374 2.2178069 1.7934894 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 218.6531898547 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.683628786 A.U. after 11 cycles Convg = 0.4310D-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 -0.000365789 -0.000122855 -0.000075846 2 6 0.001204471 0.000089732 0.000316587 3 6 -0.000359950 0.000570912 0.000425647 4 6 0.000471840 0.000724351 -0.000344947 5 6 -0.000566183 -0.000635560 -0.000452929 6 6 0.000098709 -0.000194535 -0.000236135 7 1 -0.000068201 0.000115773 -0.000475942 8 1 -0.000011220 -0.000069173 -0.000014338 9 1 -0.000064441 -0.000056838 -0.000078871 10 1 0.000031637 0.000640020 0.000017127 11 1 0.000275687 -0.000368715 0.000636782 12 1 -0.000177726 -0.000641334 -0.000131085 13 1 0.000002118 0.000256255 0.000233315 14 1 -0.000366283 -0.000295820 -0.000000175 15 1 -0.000559229 0.000311342 0.000308515 16 1 0.000454560 -0.000323556 -0.000127706 ------------------------------------------------------------------- Cartesian Forces: Max 0.001204471 RMS 0.000386643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001036458 RMS 0.000263185 Search for a local minimum. Step number 9 out of a maximum of 98 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 8 9 DE= -4.64D-04 DEPred=-4.68D-04 R= 9.91D-01 SS= 1.41D+00 RLast= 3.81D-01 DXNew= 2.5227D-01 1.1435D+00 Trust test= 9.91D-01 RLast= 3.81D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 1 1 1 1 1 0 Eigenvalues --- -0.00212 0.00125 0.01202 0.01451 0.01970 Eigenvalues --- 0.02078 0.02910 0.03222 0.03780 0.03903 Eigenvalues --- 0.03955 0.04862 0.05341 0.05991 0.06833 Eigenvalues --- 0.09580 0.09644 0.10149 0.10706 0.10899 Eigenvalues --- 0.11657 0.12726 0.12899 0.15859 0.15996 Eigenvalues --- 0.16076 0.19324 0.24828 0.29434 0.30934 Eigenvalues --- 0.35369 0.35381 0.35604 0.35619 0.36126 Eigenvalues --- 0.36499 0.36574 0.36640 0.36806 0.36811 Eigenvalues --- 0.60620 0.60998 Use linear search instead of GDIIS. RFO step: Lambda=-3.01707883D-03 EMin=-2.12156672D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09673459 RMS(Int)= 0.00600665 Iteration 2 RMS(Cart)= 0.00719145 RMS(Int)= 0.00120494 Iteration 3 RMS(Cart)= 0.00003558 RMS(Int)= 0.00120455 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00120455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85338 0.00009 0.00000 -0.00065 -0.00083 2.85255 R2 2.97531 -0.00018 0.00000 -0.00463 -0.00581 2.96950 R3 2.05184 -0.00008 0.00000 0.00002 0.00002 2.05186 R4 2.04658 0.00013 0.00000 0.00097 0.00097 2.04755 R5 2.48782 -0.00104 0.00000 -0.00356 -0.00426 2.48356 R6 2.03324 -0.00001 0.00000 0.00061 0.00061 2.03385 R7 8.22110 0.00004 0.00000 0.02812 0.02923 8.25032 R8 2.02840 -0.00006 0.00000 -0.00035 -0.00035 2.02806 R9 2.03070 -0.00006 0.00000 -0.00097 -0.00097 2.02973 R10 2.48725 -0.00068 0.00000 -0.00341 -0.00392 2.48333 R11 2.03120 -0.00016 0.00000 -0.00132 -0.00132 2.02988 R12 2.02819 0.00002 0.00000 0.00014 0.00014 2.02833 R13 2.85519 -0.00006 0.00000 -0.00051 -0.00124 2.85395 R14 2.03235 -0.00008 0.00000 -0.00106 -0.00106 2.03130 R15 2.04710 0.00006 0.00000 0.00085 0.00085 2.04795 R16 2.05075 -0.00001 0.00000 -0.00045 -0.00045 2.05030 A1 1.99904 0.00019 0.00000 -0.00076 -0.00565 1.99339 A2 1.89832 -0.00021 0.00000 -0.00040 0.00102 1.89935 A3 1.89872 0.00015 0.00000 0.00504 0.00655 1.90527 A4 1.89359 -0.00003 0.00000 -0.00864 -0.00663 1.88696 A5 1.90123 -0.00020 0.00000 0.00090 0.00162 1.90285 A6 1.86869 0.00010 0.00000 0.00420 0.00359 1.87228 A7 2.16810 -0.00003 0.00000 -0.00525 -0.00512 2.16298 A8 2.02785 0.00007 0.00000 0.00319 0.00310 2.03094 A9 2.08702 -0.00004 0.00000 0.00229 0.00220 2.08922 A10 0.97711 0.00012 0.00000 0.02690 0.02454 1.00165 A11 2.12949 0.00002 0.00000 0.00037 0.00000 2.12949 A12 2.12460 -0.00015 0.00000 -0.00130 -0.00116 2.12344 A13 2.03190 0.00023 0.00000 0.03834 0.03966 2.07156 A14 1.71631 -0.00047 0.00000 -0.06254 -0.06188 1.65443 A15 2.02910 0.00013 0.00000 0.00093 0.00114 2.03024 A16 0.94468 -0.00029 0.00000 -0.02580 -0.02696 0.91772 A17 1.79737 0.00059 0.00000 0.05433 0.05382 1.85119 A18 1.97126 -0.00034 0.00000 -0.04113 -0.03967 1.93159 A19 2.12636 0.00029 0.00000 0.00558 0.00606 2.13242 A20 2.12635 -0.00022 0.00000 -0.00729 -0.00812 2.11823 A21 2.03047 -0.00007 0.00000 0.00166 0.00197 2.03243 A22 2.17575 0.00007 0.00000 0.00494 0.00639 2.18214 A23 2.08315 -0.00012 0.00000 -0.00361 -0.00441 2.07875 A24 2.02413 0.00006 0.00000 -0.00103 -0.00183 2.02230 A25 1.99896 0.00009 0.00000 -0.00381 -0.01013 1.98882 A26 1.89354 0.00002 0.00000 -0.00551 -0.00384 1.88970 A27 1.90299 -0.00024 0.00000 -0.00091 0.00099 1.90398 A28 1.89972 -0.00006 0.00000 0.00501 0.00691 1.90663 A29 1.89754 0.00011 0.00000 0.00299 0.00490 1.90244 A30 1.86671 0.00009 0.00000 0.00266 0.00185 1.86856 D1 2.11549 -0.00005 0.00000 0.05327 0.05160 2.16709 D2 -1.04860 0.00010 0.00000 0.06529 0.06447 -0.98413 D3 -2.04609 -0.00011 0.00000 0.04129 0.04002 -2.00607 D4 1.07301 0.00004 0.00000 0.05331 0.05289 1.12590 D5 -0.01632 -0.00003 0.00000 0.04883 0.04849 0.03217 D6 3.10278 0.00012 0.00000 0.06085 0.06135 -3.11905 D7 -0.21380 -0.00058 0.00000 -0.21744 -0.21709 -0.43089 D8 -2.33971 -0.00058 0.00000 -0.21722 -0.21636 -2.55607 D9 1.91637 -0.00056 0.00000 -0.21687 -0.21699 1.69938 D10 -2.33801 -0.00042 0.00000 -0.20998 -0.20978 -2.54778 D11 1.81927 -0.00042 0.00000 -0.20977 -0.20905 1.61022 D12 -0.20784 -0.00040 0.00000 -0.20942 -0.20967 -0.41751 D13 1.91664 -0.00041 0.00000 -0.21074 -0.21128 1.70535 D14 -0.20927 -0.00041 0.00000 -0.21052 -0.21056 -0.41983 D15 -2.23638 -0.00039 0.00000 -0.21017 -0.21118 -2.44756 D16 -1.37167 0.00048 0.00000 0.08356 0.08439 -1.28727 D17 3.12798 0.00013 0.00000 0.02051 0.02145 -3.13376 D18 -0.01413 0.00002 0.00000 0.01577 0.01588 0.00175 D19 1.79314 0.00033 0.00000 0.07115 0.07111 1.86425 D20 0.00959 -0.00003 0.00000 0.00810 0.00817 0.01776 D21 -3.13252 -0.00013 0.00000 0.00336 0.00261 -3.12991 D22 -0.07753 -0.00016 0.00000 -0.08050 -0.08067 -0.15820 D23 2.01829 -0.00017 0.00000 -0.10778 -0.10792 1.91037 D24 -2.06055 -0.00005 0.00000 -0.09254 -0.09286 -2.15342 D25 1.88173 -0.00023 0.00000 -0.09320 -0.09312 1.78861 D26 -2.30563 -0.00023 0.00000 -0.12047 -0.12038 -2.42601 D27 -0.10129 -0.00012 0.00000 -0.10523 -0.10532 -0.20661 D28 -2.22159 -0.00028 0.00000 -0.11620 -0.11603 -2.33761 D29 -0.12576 -0.00029 0.00000 -0.14347 -0.14328 -0.26904 D30 2.07858 -0.00017 0.00000 -0.12823 -0.12822 1.95036 D31 1.47653 0.00013 0.00000 0.04505 0.04304 1.51957 D32 -1.68493 0.00023 0.00000 0.06335 0.06219 -1.62274 D33 0.02868 -0.00027 0.00000 -0.00949 -0.01013 0.01855 D34 -3.13279 -0.00017 0.00000 0.00881 0.00903 -3.12376 D35 -3.11825 -0.00034 0.00000 -0.01950 -0.02036 -3.13861 D36 0.00347 -0.00024 0.00000 -0.00121 -0.00121 0.00227 D37 -1.94802 -0.00004 0.00000 0.07748 0.07811 -1.86991 D38 0.17450 0.00000 0.00000 0.07149 0.07138 0.24588 D39 2.20203 0.00013 0.00000 0.07902 0.08013 2.28216 D40 1.21283 -0.00013 0.00000 0.05977 0.05954 1.27238 D41 -2.94782 -0.00009 0.00000 0.05379 0.05281 -2.89502 D42 -0.92030 0.00004 0.00000 0.06131 0.06156 -0.85874 Item Value Threshold Converged? Maximum Force 0.001036 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.360870 0.001800 NO RMS Displacement 0.100409 0.001200 NO Predicted change in Energy=-1.886351D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750626 1.025545 -0.361651 2 6 0 1.451958 -0.027448 0.461722 3 6 0 2.186371 -0.989863 -0.049773 4 6 0 -2.172832 -0.975347 -0.290733 5 6 0 -1.409049 -0.166076 0.408285 6 6 0 -0.798174 1.113693 -0.111202 7 1 0 1.184979 1.994478 -0.134796 8 1 0 1.333483 0.043120 1.529120 9 1 0 -1.187023 -0.410268 1.431281 10 1 0 -1.278252 1.385699 -1.043943 11 1 0 -0.998547 1.912804 0.594802 12 1 0 0.927972 0.831610 -1.412817 13 1 0 2.665973 -1.727393 0.564877 14 1 0 2.334496 -1.083585 -1.109458 15 1 0 -2.412986 -0.787895 -1.320790 16 1 0 -2.579090 -1.870810 0.139583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509504 0.000000 3 C 2.494093 1.314242 0.000000 4 C 3.543333 3.821492 4.365882 0.000000 5 C 2.583981 2.864862 3.716919 1.314120 0.000000 6 C 1.571394 2.587188 3.651880 2.507191 1.510246 7 H 1.085798 2.124923 3.149017 4.485429 3.419343 8 H 2.209049 1.076269 2.070597 4.079631 2.970104 9 H 3.005104 2.837397 3.729509 2.063121 1.074918 10 H 2.170617 3.423165 4.316860 2.634793 2.129337 11 H 2.182119 3.128461 4.357139 3.241070 2.127214 12 H 1.083518 2.127542 2.599850 3.760206 3.126252 13 H 3.479321 2.091479 1.073202 4.971084 4.366696 14 H 2.741585 2.088757 1.074085 4.582361 4.142402 15 H 3.770538 4.323589 4.776020 1.074165 2.093860 16 H 4.441522 4.444222 4.849901 1.073346 2.085022 6 7 8 9 10 6 C 0.000000 7 H 2.170078 0.000000 8 H 2.894952 2.568749 0.000000 9 H 2.202933 3.723143 2.562828 0.000000 10 H 1.083729 2.695305 3.904399 3.059502 0.000000 11 H 1.084974 2.303643 3.131619 2.476264 1.744007 12 H 2.180219 1.746898 3.072645 3.755577 2.304454 13 H 4.530913 4.066351 2.416611 4.163059 5.276036 14 H 3.954513 3.427218 3.038681 4.394293 4.376483 15 H 2.772501 4.700377 4.780022 3.036361 2.467545 16 H 3.484510 5.402217 4.571889 2.395729 3.701049 11 12 13 14 15 11 H 0.000000 12 H 2.985129 0.000000 13 H 5.165331 3.671568 0.000000 14 H 4.795001 2.395476 1.824216 0.000000 15 H 3.600543 3.713929 5.498566 4.761374 0.000000 16 H 4.125661 4.691748 5.264231 5.130610 1.825646 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 0.731736 1.055171 -0.285561 2 6 0 1.467567 -0.062598 0.412828 3 6 0 2.186600 -0.969230 -0.210263 4 6 0 -2.178560 -0.966058 -0.289539 5 6 0 -1.392840 -0.217527 0.451579 6 6 0 -0.807079 1.108564 0.028247 7 1 0 1.170078 2.002894 0.012156 8 1 0 1.388434 -0.089722 1.485841 9 1 0 -1.132018 -0.551515 1.439441 10 1 0 -1.322546 1.460134 -0.857845 11 1 0 -0.984542 1.839031 0.810612 12 1 0 0.870825 0.958415 -1.355750 13 1 0 2.691781 -1.755649 0.317088 14 1 0 2.295748 -0.965637 -1.278782 15 1 0 -2.457519 -0.688075 -1.288908 16 1 0 -2.564784 -1.899814 0.072403 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7297476 2.2054524 1.7962963 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 218.8200450255 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.685365812 A.U. after 11 cycles Convg = 0.8497D-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 -0.001292424 0.000856544 0.000460460 2 6 -0.000959301 0.001846131 0.000649522 3 6 0.001073000 -0.001938057 0.000089041 4 6 -0.000515713 -0.001463119 -0.001000556 5 6 0.001496448 0.000418318 -0.000026041 6 6 0.000932254 0.000007411 -0.000468195 7 1 -0.000046200 0.000648603 -0.001083723 8 1 -0.000171147 0.000275107 0.000013692 9 1 0.000117461 0.000157605 0.000309157 10 1 -0.000027628 0.000832311 0.000298468 11 1 0.000376120 -0.000514943 0.001053361 12 1 -0.000187589 -0.001334426 0.000475396 13 1 0.000831715 0.000524599 0.000217609 14 1 -0.000530209 -0.000730529 -0.000277040 15 1 -0.000851150 0.000737142 -0.000022453 16 1 -0.000245636 -0.000322696 -0.000688696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001938057 RMS 0.000779733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002245227 RMS 0.000529620 Search for a local minimum. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -1.74D-03 DEPred=-1.89D-03 R= 9.21D-01 SS= 1.41D+00 RLast= 7.71D-01 DXNew= 4.2426D-01 2.3136D+00 Trust test= 9.21D-01 RLast= 7.71D-01 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00168 0.00118 0.01173 0.01403 0.01980 Eigenvalues --- 0.02034 0.02900 0.03241 0.03819 0.03871 Eigenvalues --- 0.03991 0.04851 0.05370 0.06045 0.06880 Eigenvalues --- 0.09209 0.09550 0.10006 0.10665 0.11037 Eigenvalues --- 0.11713 0.12731 0.12917 0.15683 0.15998 Eigenvalues --- 0.16030 0.19263 0.24681 0.29393 0.30852 Eigenvalues --- 0.35333 0.35377 0.35586 0.35619 0.36097 Eigenvalues --- 0.36494 0.36574 0.36639 0.36802 0.36810 Eigenvalues --- 0.58603 0.60830 RFO step: Lambda=-3.86497707D-03 EMin=-1.67740316D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11458272 RMS(Int)= 0.02315696 Iteration 2 RMS(Cart)= 0.02554019 RMS(Int)= 0.00207077 Iteration 3 RMS(Cart)= 0.00046377 RMS(Int)= 0.00203539 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00203539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85255 0.00020 0.00000 0.00043 -0.00094 2.85161 R2 2.96950 -0.00158 0.00000 -0.03129 -0.03320 2.93631 R3 2.05186 0.00033 0.00000 0.00344 0.00344 2.05530 R4 2.04755 -0.00025 0.00000 -0.00161 -0.00161 2.04595 R5 2.48356 0.00223 0.00000 0.01008 0.00882 2.49238 R6 2.03385 0.00005 0.00000 0.00235 0.00235 2.03620 R7 8.25032 0.00028 0.00000 0.08292 0.08498 8.33530 R8 2.02806 0.00014 0.00000 0.00074 0.00074 2.02880 R9 2.02973 0.00026 0.00000 0.00407 0.00407 2.03380 R10 2.48333 0.00225 0.00000 0.00821 0.00693 2.49025 R11 2.02988 0.00034 0.00000 0.00476 0.00476 2.03463 R12 2.02833 0.00009 0.00000 0.00062 0.00062 2.02895 R13 2.85395 -0.00005 0.00000 -0.00188 -0.00235 2.85160 R14 2.03130 0.00028 0.00000 0.00257 0.00257 2.03387 R15 2.04795 -0.00004 0.00000 0.00033 0.00033 2.04828 R16 2.05030 0.00024 0.00000 0.00175 0.00175 2.05206 A1 1.99339 -0.00027 0.00000 -0.02906 -0.03708 1.95630 A2 1.89935 0.00020 0.00000 0.00969 0.01258 1.91193 A3 1.90527 -0.00003 0.00000 -0.00003 0.00190 1.90717 A4 1.88696 0.00013 0.00000 0.00574 0.00916 1.89612 A5 1.90285 -0.00003 0.00000 0.00910 0.01000 1.91285 A6 1.87228 0.00003 0.00000 0.00664 0.00552 1.87780 A7 2.16298 0.00008 0.00000 0.00354 0.00361 2.16658 A8 2.03094 -0.00036 0.00000 -0.00779 -0.00784 2.02311 A9 2.08922 0.00029 0.00000 0.00416 0.00413 2.09335 A10 1.00165 0.00026 0.00000 0.00735 0.00303 1.00468 A11 2.12949 0.00039 0.00000 0.00912 0.00900 2.13849 A12 2.12344 -0.00036 0.00000 -0.00222 -0.00286 2.12058 A13 2.07156 0.00069 0.00000 0.07867 0.08088 2.15244 A14 1.65443 -0.00071 0.00000 -0.05714 -0.05569 1.59873 A15 2.03024 -0.00003 0.00000 -0.00678 -0.00625 2.02400 A16 0.91772 -0.00027 0.00000 -0.07220 -0.07378 0.84394 A17 1.85119 0.00083 0.00000 0.11000 0.10811 1.95930 A18 1.93159 -0.00009 0.00000 -0.02925 -0.02686 1.90473 A19 2.13242 0.00027 0.00000 0.00510 0.00821 2.14063 A20 2.11823 0.00007 0.00000 0.00043 -0.00162 2.11661 A21 2.03243 -0.00034 0.00000 -0.00525 -0.00650 2.02593 A22 2.18214 -0.00009 0.00000 0.00989 0.01169 2.19383 A23 2.07875 0.00027 0.00000 -0.00091 -0.00182 2.07693 A24 2.02230 -0.00018 0.00000 -0.00898 -0.00988 2.01242 A25 1.98882 -0.00015 0.00000 -0.03033 -0.04002 1.94881 A26 1.88970 0.00019 0.00000 0.00542 0.00749 1.89719 A27 1.90398 -0.00020 0.00000 0.01019 0.01339 1.91737 A28 1.90663 -0.00018 0.00000 0.00438 0.00775 1.91438 A29 1.90244 0.00027 0.00000 0.00667 0.00913 1.91157 A30 1.86856 0.00008 0.00000 0.00571 0.00437 1.87293 D1 2.16709 -0.00011 0.00000 0.08579 0.08259 2.24967 D2 -0.98413 -0.00017 0.00000 0.07557 0.07411 -0.91002 D3 -2.00607 0.00001 0.00000 0.08085 0.07864 -1.92743 D4 1.12590 -0.00005 0.00000 0.07062 0.07016 1.19606 D5 0.03217 0.00014 0.00000 0.09422 0.09355 0.12571 D6 -3.11905 0.00008 0.00000 0.08399 0.08507 -3.03398 D7 -0.43089 -0.00069 0.00000 -0.26813 -0.26642 -0.69731 D8 -2.55607 -0.00049 0.00000 -0.25756 -0.25547 -2.81154 D9 1.69938 -0.00059 0.00000 -0.27280 -0.27230 1.42708 D10 -2.54778 -0.00085 0.00000 -0.26561 -0.26474 -2.81253 D11 1.61022 -0.00066 0.00000 -0.25504 -0.25379 1.35643 D12 -0.41751 -0.00076 0.00000 -0.27028 -0.27062 -0.68814 D13 1.70535 -0.00094 0.00000 -0.28150 -0.28196 1.42339 D14 -0.41983 -0.00075 0.00000 -0.27093 -0.27101 -0.69084 D15 -2.44756 -0.00085 0.00000 -0.28616 -0.28784 -2.73540 D16 -1.28727 0.00035 0.00000 0.07909 0.08132 -1.20595 D17 -3.13376 -0.00046 0.00000 -0.02031 -0.01855 3.13088 D18 0.00175 -0.00016 0.00000 0.00437 0.00486 0.00661 D19 1.86425 0.00041 0.00000 0.08971 0.09017 1.95442 D20 0.01776 -0.00040 0.00000 -0.00970 -0.00969 0.00807 D21 -3.12991 -0.00010 0.00000 0.01498 0.01371 -3.11620 D22 -0.15820 -0.00041 0.00000 -0.10733 -0.10515 -0.26336 D23 1.91037 -0.00063 0.00000 -0.17311 -0.17378 1.73659 D24 -2.15342 -0.00054 0.00000 -0.12251 -0.12168 -2.27509 D25 1.78861 -0.00016 0.00000 -0.13072 -0.12936 1.65925 D26 -2.42601 -0.00038 0.00000 -0.19650 -0.19798 -2.62399 D27 -0.20661 -0.00029 0.00000 -0.14590 -0.14588 -0.35249 D28 -2.33761 -0.00039 0.00000 -0.14328 -0.14200 -2.47962 D29 -0.26904 -0.00061 0.00000 -0.20906 -0.21063 -0.47967 D30 1.95036 -0.00052 0.00000 -0.15846 -0.15853 1.79183 D31 1.51957 0.00064 0.00000 0.09865 0.09628 1.61585 D32 -1.62274 0.00046 0.00000 0.09530 0.09428 -1.52846 D33 0.01855 -0.00014 0.00000 -0.00545 -0.00576 0.01279 D34 -3.12376 -0.00031 0.00000 -0.00880 -0.00776 -3.13152 D35 -3.13861 0.00030 0.00000 0.01684 0.01514 -3.12347 D36 0.00227 0.00013 0.00000 0.01349 0.01314 0.01540 D37 -1.86991 -0.00008 0.00000 0.04286 0.04423 -1.82568 D38 0.24588 -0.00007 0.00000 0.03249 0.03264 0.27852 D39 2.28216 0.00008 0.00000 0.04555 0.04761 2.32977 D40 1.27238 0.00009 0.00000 0.04611 0.04616 1.31854 D41 -2.89502 0.00010 0.00000 0.03574 0.03458 -2.86044 D42 -0.85874 0.00025 0.00000 0.04880 0.04955 -0.80920 Item Value Threshold Converged? Maximum Force 0.002245 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.470280 0.001800 NO RMS Displacement 0.134255 0.001200 NO Predicted change in Energy=-3.765318D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712429 0.981665 -0.432891 2 6 0 1.456520 0.027764 0.469050 3 6 0 2.200230 -0.971901 0.036513 4 6 0 -2.191798 -0.942427 -0.369479 5 6 0 -1.375281 -0.213413 0.364274 6 6 0 -0.783325 1.116223 -0.034150 7 1 0 1.175103 1.964731 -0.383657 8 1 0 1.366532 0.212688 1.526754 9 1 0 -1.089614 -0.570733 1.338486 10 1 0 -1.332146 1.522740 -0.875805 11 1 0 -0.884269 1.819198 0.787324 12 1 0 0.785772 0.636419 -1.456412 13 1 0 2.726671 -1.629744 0.701873 14 1 0 2.326298 -1.165197 -1.014694 15 1 0 -2.508309 -0.646002 -1.354971 16 1 0 -2.584909 -1.873749 -0.007710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509005 0.000000 3 C 2.500063 1.318910 0.000000 4 C 3.484349 3.867121 4.410851 0.000000 5 C 2.534209 2.843983 3.669742 1.317785 0.000000 6 C 1.553827 2.540641 3.642369 2.516800 1.509001 7 H 1.087616 2.134982 3.138668 4.448347 3.436301 8 H 2.204401 1.077512 2.078250 4.194246 3.008398 9 H 2.965649 2.756250 3.560778 2.066424 1.076276 10 H 2.160838 3.438059 4.419643 2.659401 2.133983 11 H 2.177115 2.964765 4.227066 3.267169 2.133441 12 H 1.082668 2.127855 2.610787 3.541200 2.950807 13 H 3.487738 2.101147 1.073592 5.080506 4.352697 14 H 2.748106 2.093123 1.076240 4.569368 4.063143 15 H 3.724606 4.415981 4.920648 1.076681 2.103971 16 H 4.382535 4.491792 4.869583 1.073673 2.087652 6 7 8 9 10 6 C 0.000000 7 H 2.162767 0.000000 8 H 2.806186 2.599225 0.000000 9 H 2.196307 3.810944 2.584927 0.000000 10 H 1.083902 2.593041 3.843356 3.056883 0.000000 11 H 1.085902 2.373476 2.862470 2.461243 1.747706 12 H 2.171429 1.751226 3.068568 3.575715 2.368173 13 H 4.516872 4.062756 2.434125 4.011335 5.375985 14 H 3.979459 3.394098 3.046092 4.190381 4.541862 15 H 2.797423 4.618106 4.904700 3.045172 2.513245 16 H 3.490894 5.386367 4.724583 2.397081 3.722787 11 12 13 14 15 11 H 0.000000 12 H 3.036833 0.000000 13 H 4.994136 3.682496 0.000000 14 H 4.739369 2.411256 1.822828 0.000000 15 H 3.647485 3.536363 5.709936 4.874298 0.000000 16 H 4.142718 4.445354 5.364320 5.063202 1.824375 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 0.677447 1.013903 -0.384453 2 6 0 1.483408 -0.005257 0.382905 3 6 0 2.199513 -0.958907 -0.180361 4 6 0 -2.209936 -0.934059 -0.288785 5 6 0 -1.348269 -0.261575 0.447321 6 6 0 -0.788565 1.101733 0.122964 7 1 0 1.139307 1.993455 -0.284097 8 1 0 1.464076 0.090163 1.456010 9 1 0 -0.996707 -0.696266 1.367005 10 1 0 -1.393938 1.572115 -0.643266 11 1 0 -0.836312 1.732959 1.005266 12 1 0 0.682968 0.755732 -1.435875 13 1 0 2.771503 -1.665247 0.391051 14 1 0 2.255305 -1.062894 -1.250111 15 1 0 -2.592839 -0.559380 -1.222724 16 1 0 -2.574950 -1.895665 0.019196 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8739808 2.1960544 1.8083081 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3971239535 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.688074486 A.U. after 13 cycles Convg = 0.3144D-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 0.001405540 0.001025799 0.001661433 2 6 0.006934126 -0.001276498 -0.000672516 3 6 -0.000665513 0.003031508 0.000075231 4 6 0.000457891 0.002248227 0.000166467 5 6 -0.004822697 -0.002156169 0.000676399 6 6 -0.002250430 -0.001222493 -0.003786934 7 1 -0.000076790 -0.000518490 -0.000420952 8 1 0.000221878 -0.000406905 -0.000378741 9 1 -0.000508393 -0.000290440 -0.000968182 10 1 -0.000254549 0.000995732 0.000290723 11 1 0.001264926 -0.001141048 0.000707992 12 1 -0.001056803 -0.000953774 -0.000242724 13 1 -0.000559906 0.000800483 0.000813623 14 1 -0.001418342 -0.000596428 0.001189372 15 1 0.000407440 0.001062397 0.001774358 16 1 0.000921624 -0.000601899 -0.000885549 ------------------------------------------------------------------- Cartesian Forces: Max 0.006934126 RMS 0.001712116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005420220 RMS 0.001072387 Search for a local minimum. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.71D-03 DEPred=-3.77D-03 R= 7.19D-01 SS= 1.41D+00 RLast= 1.00D+00 DXNew= 7.1352D-01 3.0026D+00 Trust test= 7.19D-01 RLast= 1.00D+00 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00034 0.00126 0.01162 0.01818 0.01986 Eigenvalues --- 0.02796 0.02900 0.03219 0.03659 0.03849 Eigenvalues --- 0.04270 0.04814 0.05408 0.06421 0.07201 Eigenvalues --- 0.09109 0.09302 0.09709 0.10497 0.11539 Eigenvalues --- 0.11847 0.12874 0.13274 0.15444 0.15999 Eigenvalues --- 0.16248 0.19159 0.25344 0.29363 0.30814 Eigenvalues --- 0.35374 0.35417 0.35614 0.35639 0.36459 Eigenvalues --- 0.36564 0.36610 0.36680 0.36808 0.36890 Eigenvalues --- 0.60872 0.70468 RFO step: Lambda=-1.64325642D-03 EMin= 3.42062076D-04 Quartic linear search produced a step of 0.47107. Iteration 1 RMS(Cart)= 0.11194306 RMS(Int)= 0.01626528 Iteration 2 RMS(Cart)= 0.01746878 RMS(Int)= 0.00257618 Iteration 3 RMS(Cart)= 0.00021867 RMS(Int)= 0.00256943 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00256943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85161 0.00100 -0.00044 0.00254 0.00182 2.85343 R2 2.93631 0.00227 -0.01564 0.00595 -0.01209 2.92422 R3 2.05530 -0.00052 0.00162 0.00000 0.00162 2.05692 R4 2.04595 0.00046 -0.00076 0.00066 -0.00010 2.04585 R5 2.49238 -0.00542 0.00416 -0.00333 -0.00048 2.49189 R6 2.03620 -0.00046 0.00111 -0.00099 0.00012 2.03632 R7 8.33530 0.00186 0.04003 0.06263 0.10466 8.43996 R8 2.02880 -0.00026 0.00035 -0.00003 0.00032 2.02911 R9 2.03380 -0.00122 0.00192 -0.00407 -0.00216 2.03164 R10 2.49025 -0.00458 0.00326 -0.00346 -0.00098 2.48928 R11 2.03463 -0.00145 0.00224 -0.00435 -0.00211 2.03252 R12 2.02895 -0.00011 0.00029 0.00022 0.00051 2.02946 R13 2.85160 0.00046 -0.00111 0.00130 -0.00114 2.85046 R14 2.03387 -0.00091 0.00121 -0.00218 -0.00097 2.03289 R15 2.04828 0.00028 0.00015 0.00095 0.00110 2.04938 R16 2.05206 -0.00032 0.00083 -0.00033 0.00050 2.05256 A1 1.95630 0.00156 -0.01747 0.01024 -0.01478 1.94152 A2 1.91193 -0.00100 0.00592 0.00387 0.01243 1.92435 A3 1.90717 0.00028 0.00090 0.00214 0.00478 1.91195 A4 1.89612 0.00044 0.00431 -0.00581 0.00259 1.89871 A5 1.91285 -0.00180 0.00471 -0.01391 -0.00915 1.90370 A6 1.87780 0.00047 0.00260 0.00319 0.00470 1.88251 A7 2.16658 -0.00006 0.00170 0.00336 0.00275 2.16934 A8 2.02311 0.00042 -0.00369 -0.00183 -0.00452 2.01859 A9 2.09335 -0.00035 0.00194 -0.00105 0.00187 2.09522 A10 1.00468 0.00053 0.00143 0.03561 0.03007 1.03476 A11 2.13849 -0.00017 0.00424 -0.00404 -0.00013 2.13836 A12 2.12058 -0.00048 -0.00135 0.00107 -0.00146 2.11912 A13 2.15244 0.00042 0.03810 0.02619 0.06696 2.21941 A14 1.59873 -0.00157 -0.02624 -0.07070 -0.09355 1.50519 A15 2.02400 0.00065 -0.00294 0.00330 0.00170 2.02570 A16 0.84394 -0.00025 -0.03475 -0.00903 -0.04434 0.79960 A17 1.95930 -0.00036 0.05092 0.01598 0.06400 2.02330 A18 1.90473 0.00005 -0.01265 -0.02601 -0.03558 1.86915 A19 2.14063 -0.00024 0.00387 0.00179 0.00872 2.14935 A20 2.11661 -0.00009 -0.00076 -0.00478 -0.00823 2.10838 A21 2.02593 0.00034 -0.00306 0.00309 -0.00051 2.02543 A22 2.19383 -0.00006 0.00551 -0.00069 0.00936 2.20320 A23 2.07693 -0.00063 -0.00086 -0.00186 -0.00518 2.07175 A24 2.01242 0.00070 -0.00465 0.00262 -0.00458 2.00784 A25 1.94881 0.00068 -0.01885 0.00567 -0.02616 1.92265 A26 1.89719 0.00043 0.00353 0.00017 0.00751 1.90469 A27 1.91737 -0.00125 0.00631 -0.01731 -0.00755 1.90982 A28 1.91438 -0.00024 0.00365 0.00523 0.01313 1.92751 A29 1.91157 0.00004 0.00430 0.00340 0.01101 1.92258 A30 1.87293 0.00034 0.00206 0.00272 0.00295 1.87587 D1 2.24967 -0.00147 0.03890 -0.03824 -0.00381 2.24587 D2 -0.91002 -0.00057 0.03491 -0.00799 0.02418 -0.88584 D3 -1.92743 -0.00057 0.03704 -0.03624 -0.00184 -1.92927 D4 1.19606 0.00032 0.03305 -0.00600 0.02615 1.22221 D5 0.12571 -0.00042 0.04407 -0.02889 0.01411 0.13982 D6 -3.03398 0.00048 0.04008 0.00136 0.04210 -2.99188 D7 -0.69731 -0.00035 -0.12550 -0.11271 -0.23624 -0.93356 D8 -2.81154 -0.00077 -0.12034 -0.12296 -0.24094 -3.05248 D9 1.42708 -0.00072 -0.12827 -0.11654 -0.24453 1.18255 D10 -2.81253 -0.00040 -0.12471 -0.12017 -0.24409 -3.05661 D11 1.35643 -0.00081 -0.11955 -0.13042 -0.24878 1.10765 D12 -0.68814 -0.00077 -0.12748 -0.12401 -0.25237 -0.94051 D13 1.42339 -0.00020 -0.13282 -0.11282 -0.24606 1.17734 D14 -0.69084 -0.00062 -0.12766 -0.12307 -0.25075 -0.94159 D15 -2.73540 -0.00057 -0.13559 -0.11666 -0.25434 -2.98975 D16 -1.20595 0.00174 0.03831 0.09166 0.13084 -1.07511 D17 3.13088 0.00091 -0.00874 0.04137 0.03454 -3.11777 D18 0.00661 0.00031 0.00229 0.01759 0.01983 0.02644 D19 1.95442 0.00080 0.04248 0.06027 0.10176 2.05618 D20 0.00807 -0.00004 -0.00457 0.00998 0.00545 0.01353 D21 -3.11620 -0.00063 0.00646 -0.01380 -0.00925 -3.12545 D22 -0.26336 -0.00043 -0.04953 -0.06403 -0.11297 -0.37633 D23 1.73659 -0.00048 -0.08186 -0.07466 -0.15733 1.57926 D24 -2.27509 -0.00028 -0.05732 -0.07928 -0.13675 -2.41185 D25 1.65925 -0.00058 -0.06094 -0.06395 -0.12391 1.53534 D26 -2.62399 -0.00064 -0.09326 -0.07458 -0.16827 -2.79225 D27 -0.35249 -0.00043 -0.06872 -0.07919 -0.14769 -0.50017 D28 -2.47962 -0.00081 -0.06689 -0.10435 -0.17068 -2.65030 D29 -0.47967 -0.00087 -0.09922 -0.11498 -0.21504 -0.69471 D30 1.79183 -0.00066 -0.07468 -0.11959 -0.19446 1.59737 D31 1.61585 -0.00119 0.04536 -0.00995 0.03106 1.64691 D32 -1.52846 -0.00044 0.04441 0.02420 0.06579 -1.46267 D33 0.01279 -0.00072 -0.00271 -0.02639 -0.03024 -0.01746 D34 -3.13152 0.00002 -0.00366 0.00776 0.00449 -3.12703 D35 -3.12347 -0.00119 0.00713 -0.04981 -0.04439 3.11532 D36 0.01540 -0.00044 0.00619 -0.01566 -0.00965 0.00575 D37 -1.82568 -0.00030 0.02083 0.05043 0.07156 -1.75412 D38 0.27852 0.00052 0.01538 0.05785 0.07262 0.35115 D39 2.32977 0.00081 0.02243 0.06621 0.09083 2.42059 D40 1.31854 -0.00102 0.02175 0.01740 0.03794 1.35648 D41 -2.86044 -0.00020 0.01629 0.02481 0.03900 -2.82144 D42 -0.80920 0.00009 0.02334 0.03318 0.05720 -0.75199 Item Value Threshold Converged? Maximum Force 0.005420 0.000450 NO RMS Force 0.001072 0.000300 NO Maximum Displacement 0.402996 0.001800 NO RMS Displacement 0.124487 0.001200 NO Predicted change in Energy=-2.482826D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677245 0.935662 -0.477812 2 6 0 1.502579 0.098933 0.470194 3 6 0 2.216691 -0.948559 0.107355 4 6 0 -2.214755 -0.905921 -0.447361 5 6 0 -1.380226 -0.245379 0.328809 6 6 0 -0.771537 1.104009 0.039134 7 1 0 1.123697 1.921194 -0.596913 8 1 0 1.475421 0.401530 1.504052 9 1 0 -1.063554 -0.699170 1.251334 10 1 0 -1.356166 1.630880 -0.707007 11 1 0 -0.765664 1.712819 0.938619 12 1 0 0.652813 0.462390 -1.451195 13 1 0 2.776838 -1.536644 0.809747 14 1 0 2.271233 -1.261028 -0.919886 15 1 0 -2.567059 -0.526107 -1.389944 16 1 0 -2.577650 -1.876344 -0.164620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509969 0.000000 3 C 2.502519 1.318654 0.000000 4 C 3.428706 3.958562 4.466233 0.000000 5 C 2.505730 2.906735 3.671691 1.317268 0.000000 6 C 1.547432 2.523409 3.625906 2.521780 1.508397 7 H 1.088475 2.145438 3.150574 4.377237 3.438114 8 H 2.202309 1.077573 2.079178 4.374338 3.155060 9 H 2.948390 2.798605 3.482942 2.062420 1.075761 10 H 2.161162 3.450375 4.481294 2.690716 2.143325 11 H 2.166157 2.822938 4.082692 3.298273 2.141049 12 H 1.082617 2.132121 2.620224 3.332102 2.793313 13 H 3.489755 2.100986 1.073761 5.185955 4.379480 14 H 2.749850 2.091088 1.075099 4.524762 3.990481 15 H 3.673455 4.518047 5.030371 1.075564 2.107485 16 H 4.312750 4.577442 4.890854 1.073944 2.082629 6 7 8 9 10 6 C 0.000000 7 H 2.159690 0.000000 8 H 2.772775 2.616705 0.000000 9 H 2.192295 3.881545 2.778813 0.000000 10 H 1.084486 2.499224 3.797099 3.057753 0.000000 11 H 1.086166 2.443556 2.657377 2.450351 1.750283 12 H 2.159057 1.754890 3.068204 3.405702 2.440324 13 H 4.489750 4.082672 2.435624 3.955372 5.423603 14 H 3.971344 3.398190 3.045142 4.018792 4.643972 15 H 2.814861 4.498873 5.057407 3.044147 2.566177 16 H 3.490854 5.320540 4.939692 2.383936 3.753243 11 12 13 14 15 11 H 0.000000 12 H 3.047435 0.000000 13 H 4.808839 3.690458 0.000000 14 H 4.639025 2.423169 1.822973 0.000000 15 H 3.698651 3.368747 5.866605 4.916314 0.000000 16 H 4.169235 4.190566 5.453010 4.945777 1.823368 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 0.629145 0.952337 -0.473487 2 6 0 1.538764 0.065447 0.342618 3 6 0 2.212278 -0.957810 -0.145411 4 6 0 -2.251723 -0.895946 -0.272316 5 6 0 -1.345314 -0.278208 0.457079 6 6 0 -0.763372 1.087107 0.187781 7 1 0 1.064858 1.944261 -0.578456 8 1 0 1.610986 0.308832 1.389858 9 1 0 -0.943448 -0.782730 1.318021 10 1 0 -1.414986 1.653849 -0.468202 11 1 0 -0.670246 1.643924 1.115703 12 1 0 0.510869 0.534980 -1.465396 13 1 0 2.835191 -1.583252 0.465951 14 1 0 2.167919 -1.211351 -1.189243 15 1 0 -2.691168 -0.464242 -1.153996 16 1 0 -2.588636 -1.881839 -0.011815 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0463339 2.1545763 1.8016574 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4650380332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.690109842 A.U. after 11 cycles Convg = 0.9446D-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 0.002543392 0.001981764 0.000631418 2 6 0.004840814 -0.001878660 -0.001359941 3 6 -0.001234723 0.002479577 0.000458617 4 6 0.000790211 0.001008771 0.000421967 5 6 -0.003886403 -0.001896383 0.002375404 6 6 -0.003091747 -0.000864014 -0.003870639 7 1 0.000420860 -0.001101149 0.000796488 8 1 0.000479903 -0.000226647 -0.000186035 9 1 -0.000143970 -0.000279555 -0.000485575 10 1 -0.000213085 -0.000234094 0.000041562 11 1 0.000234080 -0.001115182 0.000259861 12 1 -0.000228904 -0.000249669 -0.000477795 13 1 0.000260699 0.001508497 0.000480365 14 1 -0.001085451 -0.000786940 0.000614924 15 1 0.000498937 0.001648267 0.001210158 16 1 -0.000184612 0.000005417 -0.000910777 ------------------------------------------------------------------- Cartesian Forces: Max 0.004840814 RMS 0.001537519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004648081 RMS 0.000999804 Search for a local minimum. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -2.04D-03 DEPred=-2.48D-03 R= 8.20D-01 SS= 1.41D+00 RLast= 9.39D-01 DXNew= 1.2000D+00 2.8173D+00 Trust test= 8.20D-01 RLast= 9.39D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00107 0.00230 0.01206 0.01629 0.02002 Eigenvalues --- 0.02304 0.02769 0.03157 0.03611 0.03865 Eigenvalues --- 0.04087 0.04829 0.05433 0.06502 0.07205 Eigenvalues --- 0.08637 0.09035 0.09517 0.10274 0.11280 Eigenvalues --- 0.11735 0.12735 0.13201 0.14855 0.15999 Eigenvalues --- 0.16128 0.18947 0.25064 0.29413 0.30723 Eigenvalues --- 0.35376 0.35418 0.35618 0.35625 0.36086 Eigenvalues --- 0.36510 0.36578 0.36640 0.36806 0.36819 Eigenvalues --- 0.59114 0.60884 RFO step: Lambda=-1.44019232D-03 EMin= 1.06636138D-03 Quartic linear search produced a step of 0.27892. Iteration 1 RMS(Cart)= 0.06726060 RMS(Int)= 0.01176038 Iteration 2 RMS(Cart)= 0.01666324 RMS(Int)= 0.00100631 Iteration 3 RMS(Cart)= 0.00006268 RMS(Int)= 0.00100567 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00100567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85343 0.00066 0.00051 0.00146 0.00377 2.85720 R2 2.92422 0.00332 -0.00337 0.01527 0.01210 2.93632 R3 2.05692 -0.00091 0.00045 -0.00182 -0.00137 2.05555 R4 2.04585 0.00054 -0.00003 0.00137 0.00134 2.04719 R5 2.49189 -0.00465 -0.00014 -0.00662 -0.00624 2.48566 R6 2.03632 -0.00025 0.00003 -0.00150 -0.00147 2.03485 R7 8.43996 0.00186 0.02919 0.28425 0.31250 8.75245 R8 2.02911 -0.00038 0.00009 -0.00080 -0.00072 2.02840 R9 2.03164 -0.00041 -0.00060 -0.00223 -0.00283 2.02881 R10 2.48928 -0.00387 -0.00027 -0.00608 -0.00520 2.48408 R11 2.03252 -0.00064 -0.00059 -0.00290 -0.00349 2.02903 R12 2.02946 -0.00018 0.00014 -0.00025 -0.00011 2.02935 R13 2.85046 -0.00017 -0.00032 0.00016 -0.00072 2.84973 R14 2.03289 -0.00034 -0.00027 -0.00150 -0.00178 2.03112 R15 2.04938 -0.00003 0.00031 -0.00012 0.00018 2.04957 R16 2.05256 -0.00041 0.00014 -0.00037 -0.00023 2.05233 A1 1.94152 0.00112 -0.00412 0.02576 0.02175 1.96327 A2 1.92435 -0.00114 0.00347 -0.01435 -0.01129 1.91306 A3 1.91195 -0.00006 0.00133 -0.00068 0.00095 1.91290 A4 1.89871 0.00089 0.00072 -0.00158 -0.00031 1.89840 A5 1.90370 -0.00113 -0.00255 -0.00888 -0.01205 1.89165 A6 1.88251 0.00031 0.00131 -0.00105 0.00022 1.88273 A7 2.16934 -0.00060 0.00077 0.00374 0.00385 2.17319 A8 2.01859 0.00073 -0.00126 -0.00018 -0.00115 2.01744 A9 2.09522 -0.00013 0.00052 -0.00347 -0.00268 2.09253 A10 1.03476 0.00043 0.00839 -0.02586 -0.01948 1.01528 A11 2.13836 -0.00004 -0.00004 -0.00902 -0.00780 2.13056 A12 2.11912 -0.00037 -0.00041 0.00327 0.00116 2.12029 A13 2.21941 0.00070 0.01868 0.03303 0.05166 2.27106 A14 1.50519 -0.00115 -0.02609 -0.00950 -0.03336 1.47183 A15 2.02570 0.00042 0.00048 0.00577 0.00658 2.03228 A16 0.79960 -0.00014 -0.01237 -0.05279 -0.06447 0.73514 A17 2.02330 -0.00106 0.01785 0.02184 0.03704 2.06034 A18 1.86915 0.00112 -0.00992 0.01849 0.00972 1.87888 A19 2.14935 -0.00068 0.00243 -0.01148 -0.00698 2.14238 A20 2.10838 0.00045 -0.00230 0.00555 0.00199 2.11037 A21 2.02543 0.00023 -0.00014 0.00593 0.00494 2.03037 A22 2.20320 -0.00080 0.00261 -0.01927 -0.01320 2.18999 A23 2.07175 0.00002 -0.00145 0.00738 0.00414 2.07589 A24 2.00784 0.00078 -0.00128 0.01170 0.00850 2.01634 A25 1.92265 0.00110 -0.00730 0.02862 0.01833 1.94099 A26 1.90469 0.00043 0.00209 0.00395 0.00747 1.91217 A27 1.90982 -0.00080 -0.00210 -0.01684 -0.01876 1.89106 A28 1.92751 -0.00028 0.00366 -0.00334 0.00065 1.92817 A29 1.92258 -0.00093 0.00307 -0.01305 -0.00873 1.91385 A30 1.87587 0.00046 0.00082 -0.00021 0.00022 1.87609 D1 2.24587 -0.00141 -0.00106 -0.00206 -0.00394 2.24193 D2 -0.88584 -0.00096 0.00674 -0.01227 -0.00632 -0.89216 D3 -1.92927 -0.00032 -0.00051 0.00333 0.00236 -1.92691 D4 1.22221 0.00013 0.00729 -0.00688 -0.00002 1.22219 D5 0.13982 -0.00067 0.00394 -0.00707 -0.00357 0.13626 D6 -2.99188 -0.00022 0.01174 -0.01728 -0.00595 -2.99783 D7 -0.93356 0.00059 -0.06589 -0.01305 -0.07914 -1.01270 D8 -3.05248 -0.00004 -0.06720 -0.02950 -0.09681 3.13390 D9 1.18255 -0.00038 -0.06820 -0.02188 -0.09060 1.09195 D10 -3.05661 0.00071 -0.06808 -0.01053 -0.07880 -3.13541 D11 1.10765 0.00009 -0.06939 -0.02698 -0.09647 1.01118 D12 -0.94051 -0.00026 -0.07039 -0.01936 -0.09026 -1.03076 D13 1.17734 0.00047 -0.06863 -0.00338 -0.07218 1.10515 D14 -0.94159 -0.00015 -0.06994 -0.01983 -0.08985 -1.03144 D15 -2.98975 -0.00049 -0.07094 -0.01221 -0.08364 -3.07338 D16 -1.07511 0.00095 0.03649 0.01868 0.05408 -1.02103 D17 -3.11777 -0.00011 0.00963 -0.01450 -0.00474 -3.12251 D18 0.02644 -0.00001 0.00553 -0.02450 -0.01943 0.00701 D19 2.05618 0.00049 0.02838 0.02934 0.05657 2.11275 D20 0.01353 -0.00057 0.00152 -0.00384 -0.00225 0.01127 D21 -3.12545 -0.00046 -0.00258 -0.01384 -0.01694 3.14079 D22 -0.37633 -0.00064 -0.03151 -0.02726 -0.05896 -0.43529 D23 1.57926 -0.00070 -0.04388 -0.06885 -0.11308 1.46618 D24 -2.41185 -0.00024 -0.03814 -0.02535 -0.06320 -2.47505 D25 1.53534 -0.00069 -0.03456 -0.06633 -0.10124 1.43411 D26 -2.79225 -0.00076 -0.04693 -0.10792 -0.15536 -2.94761 D27 -0.50017 -0.00030 -0.04119 -0.06442 -0.10548 -0.60565 D28 -2.65030 -0.00086 -0.04761 -0.05471 -0.10265 -2.75295 D29 -0.69471 -0.00092 -0.05998 -0.09629 -0.15677 -0.85148 D30 1.59737 -0.00046 -0.05424 -0.05279 -0.10689 1.49048 D31 1.64691 -0.00176 0.00866 -0.00474 0.00173 1.64864 D32 -1.46267 -0.00123 0.01835 0.00251 0.01894 -1.44372 D33 -0.01746 -0.00070 -0.00844 -0.01828 -0.02727 -0.04473 D34 -3.12703 -0.00017 0.00125 -0.01104 -0.01006 -3.13709 D35 3.11532 -0.00057 -0.01238 -0.01856 -0.03161 3.08372 D36 0.00575 -0.00004 -0.00269 -0.01132 -0.01439 -0.00865 D37 -1.75412 -0.00077 0.01996 -0.06886 -0.04991 -1.80403 D38 0.35115 0.00030 0.02026 -0.04747 -0.02786 0.32329 D39 2.42059 0.00011 0.02533 -0.05794 -0.03260 2.38799 D40 1.35648 -0.00130 0.01058 -0.07592 -0.06666 1.28982 D41 -2.82144 -0.00023 0.01088 -0.05453 -0.04461 -2.86605 D42 -0.75199 -0.00042 0.01595 -0.06500 -0.04935 -0.80135 Item Value Threshold Converged? Maximum Force 0.004648 0.000450 NO RMS Force 0.001000 0.000300 NO Maximum Displacement 0.228425 0.001800 NO RMS Displacement 0.076439 0.001200 NO Predicted change in Energy=-1.112752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678504 0.898018 -0.483072 2 6 0 1.556477 0.126245 0.475866 3 6 0 2.289070 -0.914221 0.142861 4 6 0 -2.301990 -0.863776 -0.466515 5 6 0 -1.414404 -0.277396 0.305694 6 6 0 -0.774449 1.062499 0.042546 7 1 0 1.103044 1.884969 -0.653061 8 1 0 1.552341 0.475817 1.494332 9 1 0 -1.066610 -0.792619 1.182520 10 1 0 -1.358630 1.627459 -0.675698 11 1 0 -0.742057 1.638837 0.962479 12 1 0 0.641010 0.383630 -1.435752 13 1 0 2.885803 -1.444288 0.860556 14 1 0 2.311701 -1.284687 -0.864540 15 1 0 -2.687937 -0.407170 -1.358382 16 1 0 -2.671969 -1.845052 -0.235327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511963 0.000000 3 C 2.503981 1.315353 0.000000 4 C 3.462302 4.093408 4.631599 0.000000 5 C 2.526660 3.003001 3.761353 1.314518 0.000000 6 C 1.553834 2.549030 3.647277 2.510589 1.508014 7 H 1.087752 2.138501 3.142549 4.380029 3.454356 8 H 2.202720 1.076797 2.073993 4.527173 3.283560 9 H 2.945823 2.867797 3.515148 2.061685 1.074821 10 H 2.172350 3.475283 4.520607 2.672067 2.143528 11 H 2.157875 2.794277 4.046926 3.276964 2.134331 12 H 1.083327 2.135089 2.625364 3.340163 2.773862 13 H 3.487679 2.093244 1.073382 5.386215 4.490132 14 H 2.752644 2.087530 1.073598 4.649918 4.033353 15 H 3.715186 4.654465 5.223162 1.073718 2.099494 16 H 4.337220 4.719275 5.061756 1.073887 2.081278 6 7 8 9 10 6 C 0.000000 7 H 2.164557 0.000000 8 H 2.804609 2.607466 0.000000 9 H 2.196898 3.904643 2.926613 0.000000 10 H 1.084584 2.475210 3.809076 3.065131 0.000000 11 H 1.086045 2.464742 2.626737 2.462870 1.750405 12 H 2.156328 1.755021 3.069921 3.339892 2.474541 13 H 4.511160 4.068564 2.422106 4.018695 5.459938 14 H 3.982011 3.398866 3.039783 3.980650 4.689092 15 H 2.789975 4.485857 5.186290 3.038660 2.524446 16 H 3.483051 5.323371 5.120834 2.386437 3.738599 11 12 13 14 15 11 H 0.000000 12 H 3.039725 0.000000 13 H 4.762081 3.695052 0.000000 14 H 4.605479 2.429151 1.825109 0.000000 15 H 3.654995 3.422460 6.088175 5.100029 0.000000 16 H 4.158940 4.169397 5.678944 5.054393 1.824558 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 0.629331 0.916539 -0.479431 2 6 0 1.596812 0.081701 0.328688 3 6 0 2.280995 -0.935914 -0.147243 4 6 0 -2.348119 -0.837087 -0.262359 5 6 0 -1.378862 -0.304445 0.448129 6 6 0 -0.758519 1.048701 0.206722 7 1 0 1.042207 1.911766 -0.628630 8 1 0 1.703279 0.363458 1.362501 9 1 0 -0.944993 -0.876919 1.247673 10 1 0 -1.410270 1.660792 -0.407189 11 1 0 -0.624140 1.563154 1.153703 12 1 0 0.486966 0.466067 -1.454318 13 1 0 2.945476 -1.513174 0.467073 14 1 0 2.193905 -1.239283 -1.173399 15 1 0 -2.822030 -0.322043 -1.076612 16 1 0 -2.700229 -1.830780 -0.057843 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3907781 2.0336026 1.7367830 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 218.3865488576 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.691203972 A.U. after 11 cycles Convg = 0.4488D-08 -V/T = 2.0017 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 -0.000553498 -0.000619258 -0.001923683 2 6 -0.001717919 0.001564959 -0.000102261 3 6 -0.000585210 -0.000887607 0.000513840 4 6 -0.001026186 -0.001678909 -0.000367404 5 6 0.001735626 -0.000668877 0.000531789 6 6 0.000727238 0.000915095 0.002215589 7 1 -0.000436920 -0.000235228 0.000760534 8 1 0.000564805 0.000443840 0.000332229 9 1 0.000847297 -0.000137897 0.000077522 10 1 0.000752582 -0.000773478 -0.000584456 11 1 -0.000839328 0.000357035 0.000373911 12 1 0.000934355 0.000098690 -0.000516029 13 1 0.000849192 0.000873790 -0.000139343 14 1 -0.000051108 -0.000928704 -0.000325836 15 1 0.000246719 0.001074469 -0.000432809 16 1 -0.001447646 0.000602078 -0.000413594 ------------------------------------------------------------------- Cartesian Forces: Max 0.002215589 RMS 0.000884452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002082756 RMS 0.000534678 Search for a local minimum. Step number 13 out of a maximum of 98 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 12 13 DE= -1.09D-03 DEPred=-1.11D-03 R= 9.83D-01 SS= 1.41D+00 RLast= 5.59D-01 DXNew= 2.0182D+00 1.6767D+00 Trust test= 9.83D-01 RLast= 5.59D-01 DXMaxT set to 1.68D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00089 0.00220 0.00980 0.01680 0.02002 Eigenvalues --- 0.02397 0.02718 0.02994 0.03440 0.03802 Eigenvalues --- 0.04221 0.04971 0.05448 0.06618 0.07641 Eigenvalues --- 0.08687 0.09161 0.09583 0.09937 0.11759 Eigenvalues --- 0.12035 0.12984 0.13273 0.14418 0.16004 Eigenvalues --- 0.16183 0.18873 0.24981 0.29532 0.30650 Eigenvalues --- 0.35337 0.35427 0.35597 0.35637 0.36309 Eigenvalues --- 0.36511 0.36579 0.36647 0.36810 0.36816 Eigenvalues --- 0.60940 0.62323 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-1.14530078D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.42171 -0.42171 Iteration 1 RMS(Cart)= 0.13264878 RMS(Int)= 0.04823334 Iteration 2 RMS(Cart)= 0.04180068 RMS(Int)= 0.01817450 Iteration 3 RMS(Cart)= 0.02459159 RMS(Int)= 0.00428488 Iteration 4 RMS(Cart)= 0.00011166 RMS(Int)= 0.00428432 Iteration 5 RMS(Cart)= 0.00000040 RMS(Int)= 0.00428432 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85720 -0.00061 0.00159 -0.00411 0.00414 2.86134 R2 2.93632 -0.00063 0.00510 -0.02570 -0.01648 2.91984 R3 2.05555 -0.00050 -0.00058 -0.00040 -0.00098 2.05458 R4 2.04719 0.00037 0.00057 0.00168 0.00225 2.04944 R5 2.48566 0.00107 -0.00263 0.00571 0.00713 2.49279 R6 2.03485 0.00046 -0.00062 0.00366 0.00304 2.03789 R7 8.75245 0.00008 0.13178 0.47752 0.60305 9.35550 R8 2.02840 -0.00005 -0.00030 -0.00056 -0.00086 2.02754 R9 2.02881 0.00063 -0.00120 0.00583 0.00463 2.03344 R10 2.48408 0.00208 -0.00219 0.00567 0.00949 2.49357 R11 2.02903 0.00073 -0.00147 0.00612 0.00465 2.03369 R12 2.02935 -0.00014 -0.00005 -0.00054 -0.00059 2.02877 R13 2.84973 -0.00001 -0.00031 -0.00220 -0.00169 2.84804 R14 2.03112 0.00040 -0.00075 0.00302 0.00227 2.03339 R15 2.04957 -0.00042 0.00008 -0.00127 -0.00119 2.04837 R16 2.05233 0.00048 -0.00010 0.00350 0.00340 2.05573 A1 1.96327 -0.00106 0.00917 -0.02473 -0.01020 1.95306 A2 1.91306 0.00015 -0.00476 -0.01284 -0.02116 1.89190 A3 1.91290 0.00014 0.00040 0.00920 0.00989 1.92279 A4 1.89840 -0.00007 -0.00013 0.00239 0.00218 1.90058 A5 1.89165 0.00102 -0.00508 0.02211 0.01380 1.90545 A6 1.88273 -0.00015 0.00009 0.00533 0.00609 1.88882 A7 2.17319 -0.00064 0.00163 0.00909 0.01193 2.18512 A8 2.01744 0.00045 -0.00049 -0.00570 -0.00726 2.01018 A9 2.09253 0.00019 -0.00113 -0.00314 -0.00515 2.08739 A10 1.01528 0.00017 -0.00822 -0.07775 -0.08842 0.92685 A11 2.13056 0.00028 -0.00329 -0.00177 0.00510 2.13566 A12 2.12029 -0.00007 0.00049 0.00679 0.00243 2.12271 A13 2.27106 0.00061 0.02178 0.09799 0.11487 2.38593 A14 1.47183 -0.00018 -0.01407 0.01673 0.00708 1.47891 A15 2.03228 -0.00021 0.00277 -0.00475 -0.00748 2.02480 A16 0.73514 -0.00052 -0.02719 -0.15973 -0.18173 0.55340 A17 2.06034 -0.00045 0.01562 0.10930 0.10752 2.16785 A18 1.87888 0.00131 0.00410 0.04581 0.04990 1.92877 A19 2.14238 -0.00034 -0.00294 -0.00515 0.00575 2.14813 A20 2.11037 0.00069 0.00084 0.00844 0.00572 2.11609 A21 2.03037 -0.00035 0.00208 -0.00285 -0.01157 2.01880 A22 2.18999 -0.00053 -0.00557 -0.01168 -0.00898 2.18102 A23 2.07589 0.00070 0.00175 0.01077 0.00847 2.08436 A24 2.01634 -0.00016 0.00359 0.00152 0.00076 2.01711 A25 1.94099 0.00013 0.00773 -0.01736 -0.01335 1.92763 A26 1.91217 -0.00065 0.00315 -0.00185 0.00397 1.91614 A27 1.89106 0.00062 -0.00791 0.01848 0.00983 1.90089 A28 1.92817 -0.00010 0.00028 -0.00472 -0.00529 1.92288 A29 1.91385 -0.00014 -0.00368 0.00037 -0.00029 1.91356 A30 1.87609 0.00015 0.00009 0.00636 0.00594 1.88203 D1 2.24193 0.00028 -0.00166 0.09089 0.08685 2.32878 D2 -0.89216 0.00001 -0.00267 0.05043 0.04528 -0.84688 D3 -1.92691 -0.00041 0.00099 0.06848 0.06869 -1.85822 D4 1.22219 -0.00067 -0.00001 0.02802 0.02712 1.24931 D5 0.13626 -0.00041 -0.00151 0.07280 0.06927 0.20553 D6 -2.99783 -0.00068 -0.00251 0.03234 0.02770 -2.97013 D7 -1.01270 -0.00057 -0.03337 -0.17274 -0.20901 -1.22171 D8 3.13390 -0.00009 -0.04083 -0.15392 -0.19622 2.93767 D9 1.09195 -0.00026 -0.03821 -0.17100 -0.21129 0.88066 D10 -3.13541 -0.00002 -0.03323 -0.14200 -0.17740 2.97037 D11 1.01118 0.00047 -0.04068 -0.12318 -0.16462 0.84657 D12 -1.03076 0.00029 -0.03806 -0.14026 -0.17969 -1.21045 D13 1.10515 -0.00037 -0.03044 -0.16183 -0.19366 0.91149 D14 -1.03144 0.00011 -0.03789 -0.14301 -0.18088 -1.21231 D15 -3.07338 -0.00006 -0.03527 -0.16009 -0.19595 3.01386 D16 -1.02103 -0.00009 0.02281 0.02774 0.04788 -0.97315 D17 -3.12251 -0.00080 -0.00200 -0.06538 -0.06706 3.09361 D18 0.00701 -0.00012 -0.00820 -0.03757 -0.04909 -0.04208 D19 2.11275 0.00019 0.02386 0.06983 0.09114 2.20389 D20 0.01127 -0.00052 -0.00095 -0.02329 -0.02380 -0.01253 D21 3.14079 0.00016 -0.00715 0.00452 -0.00582 3.13497 D22 -0.43529 -0.00058 -0.02486 -0.08954 -0.10998 -0.54527 D23 1.46618 -0.00073 -0.04769 -0.23442 -0.28474 1.18144 D24 -2.47505 -0.00030 -0.02665 -0.08536 -0.10566 -2.58070 D25 1.43411 -0.00031 -0.04269 -0.18388 -0.22828 1.20583 D26 -2.94761 -0.00047 -0.06552 -0.32877 -0.40303 2.93254 D27 -0.60565 -0.00004 -0.04448 -0.17970 -0.22395 -0.82960 D28 -2.75295 -0.00053 -0.04329 -0.13838 -0.17789 -2.93084 D29 -0.85148 -0.00068 -0.06611 -0.28326 -0.35264 -1.20413 D30 1.49048 -0.00026 -0.04508 -0.13420 -0.17356 1.31692 D31 1.64864 -0.00007 0.00073 0.09248 0.08753 1.73617 D32 -1.44372 -0.00036 0.00799 0.07692 0.08028 -1.36344 D33 -0.04473 0.00056 -0.01150 -0.00340 -0.01403 -0.05876 D34 -3.13709 0.00027 -0.00424 -0.01895 -0.02128 3.12481 D35 3.08372 0.00090 -0.01333 0.03826 0.01963 3.10334 D36 -0.00865 0.00061 -0.00607 0.02270 0.01238 0.00373 D37 -1.80403 0.00001 -0.02105 -0.13019 -0.15320 -1.95723 D38 0.32329 -0.00080 -0.01175 -0.14763 -0.16070 0.16259 D39 2.38799 -0.00076 -0.01375 -0.14245 -0.15680 2.23119 D40 1.28982 0.00031 -0.02811 -0.11486 -0.14599 1.14383 D41 -2.86605 -0.00050 -0.01881 -0.13229 -0.15349 -3.01954 D42 -0.80135 -0.00045 -0.02081 -0.12712 -0.14959 -0.95094 Item Value Threshold Converged? Maximum Force 0.002083 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.523369 0.001800 NO RMS Displacement 0.170902 0.001200 NO Predicted change in Energy=-8.348040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667781 0.803576 -0.515845 2 6 0 1.602094 0.164999 0.490111 3 6 0 2.426145 -0.833133 0.235621 4 6 0 -2.470512 -0.762599 -0.490591 5 6 0 -1.434250 -0.350951 0.215026 6 6 0 -0.756449 0.985601 0.054958 7 1 0 1.066896 1.778701 -0.784023 8 1 0 1.587797 0.606279 1.473996 9 1 0 -0.994416 -1.010607 0.942501 10 1 0 -1.336689 1.622608 -0.602685 11 1 0 -0.688334 1.479145 1.022004 12 1 0 0.616656 0.199145 -1.414857 13 1 0 3.100663 -1.223340 0.973142 14 1 0 2.463158 -1.301373 -0.732503 15 1 0 -2.964892 -0.147146 -1.222008 16 1 0 -2.885744 -1.742640 -0.350341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514156 0.000000 3 C 2.517014 1.319126 0.000000 4 C 3.507481 4.290493 4.950718 0.000000 5 C 2.507118 3.092129 3.890447 1.319541 0.000000 6 C 1.545115 2.534851 3.670059 2.508354 1.507119 7 H 1.087235 2.124592 3.115912 4.365496 3.433547 8 H 2.201096 1.078407 2.075647 4.712038 3.410875 9 H 2.860233 2.885926 3.497344 2.072226 1.076021 10 H 2.167084 3.457640 4.570814 2.643356 2.138481 11 H 2.158801 2.693687 3.957905 3.238753 2.134680 12 H 1.084515 2.145031 2.657805 3.363007 2.676814 13 H 3.499197 2.099169 1.072927 5.778648 4.679876 14 H 2.775090 2.094388 1.076049 4.968893 4.122002 15 H 3.820845 4.887345 5.626592 1.076180 2.109375 16 H 4.374717 4.948347 5.420952 1.073578 2.088845 6 7 8 9 10 6 C 0.000000 7 H 2.158120 0.000000 8 H 2.766414 2.597030 0.000000 9 H 2.197546 3.874291 3.092674 0.000000 10 H 1.083952 2.415464 3.728022 3.072226 0.000000 11 H 1.087843 2.536197 2.479308 2.509756 1.755152 12 H 2.159695 1.759450 3.074792 3.100998 2.549789 13 H 4.538699 4.029402 2.426339 4.100715 5.502066 14 H 4.026935 3.382167 3.045329 3.852921 4.796389 15 H 2.791232 4.489546 5.344443 3.051793 2.483271 16 H 3.484460 5.311429 5.371983 2.405085 3.713239 11 12 13 14 15 11 H 0.000000 12 H 3.046258 0.000000 13 H 4.654279 3.727773 0.000000 14 H 4.554281 2.475223 1.822560 0.000000 15 H 3.586520 3.603414 6.539711 5.570958 0.000000 16 H 4.134228 4.143733 6.152913 5.380661 1.819799 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 0.606638 0.838232 -0.504671 2 6 0 1.651439 0.107669 0.312236 3 6 0 2.423074 -0.864418 -0.134664 4 6 0 -2.524632 -0.717161 -0.224808 5 6 0 -1.402152 -0.374482 0.378348 6 6 0 -0.731660 0.969744 0.256276 7 1 0 0.982108 1.833117 -0.731178 8 1 0 1.767316 0.456336 1.326122 9 1 0 -0.883228 -1.099333 0.980952 10 1 0 -1.381367 1.665888 -0.261620 11 1 0 -0.535442 1.371838 1.247852 12 1 0 0.434326 0.319414 -1.441320 13 1 0 3.179750 -1.322376 0.472697 14 1 0 2.331346 -1.241430 -1.138322 15 1 0 -3.098766 -0.035850 -0.828422 16 1 0 -2.932281 -1.705108 -0.123065 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2905968 1.8564324 1.6410354 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1733421285 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.691656871 A.U. after 13 cycles Convg = 0.4010D-08 -V/T = 2.0019 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 0.003762895 -0.000993857 0.001333573 2 6 0.003514460 -0.001599454 -0.000941632 3 6 -0.003419483 0.001586702 -0.001787672 4 6 0.000679204 0.000620488 0.003450863 5 6 -0.004810437 -0.002010044 -0.002928366 6 6 -0.002597381 -0.000886310 0.001461564 7 1 -0.000313239 0.000163072 -0.000204945 8 1 0.000618763 0.000181104 -0.000824025 9 1 0.000499696 -0.000000589 -0.000765355 10 1 -0.000167638 -0.000365512 -0.000206765 11 1 -0.000209301 0.000708325 -0.001188065 12 1 0.000734157 0.001362166 0.000104662 13 1 -0.000884645 0.000103722 0.001189255 14 1 0.000058631 0.000728217 0.000729183 15 1 0.002711264 0.000588255 0.000449802 16 1 -0.000176949 -0.000186284 0.000127924 ------------------------------------------------------------------- Cartesian Forces: Max 0.004810437 RMS 0.001621635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004756426 RMS 0.000990946 Search for a local minimum. Step number 14 out of a maximum of 98 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 13 14 DE= -4.53D-04 DEPred=-8.35D-04 R= 5.43D-01 SS= 1.41D+00 RLast= 1.23D+00 DXNew= 2.8198D+00 3.6875D+00 Trust test= 5.43D-01 RLast= 1.23D+00 DXMaxT set to 2.82D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00131 0.00230 0.00930 0.01643 0.01992 Eigenvalues --- 0.02080 0.02411 0.02727 0.02964 0.03684 Eigenvalues --- 0.03797 0.05074 0.05431 0.06849 0.07480 Eigenvalues --- 0.08078 0.09043 0.09349 0.09674 0.11869 Eigenvalues --- 0.12702 0.13215 0.13711 0.14428 0.15994 Eigenvalues --- 0.16155 0.18771 0.25066 0.29749 0.30515 Eigenvalues --- 0.35339 0.35438 0.35624 0.35639 0.36498 Eigenvalues --- 0.36512 0.36590 0.36673 0.36815 0.36819 Eigenvalues --- 0.61429 0.62295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.97022987D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.63240 0.69251 -0.32491 Iteration 1 RMS(Cart)= 0.03406528 RMS(Int)= 0.00064864 Iteration 2 RMS(Cart)= 0.00057961 RMS(Int)= 0.00045129 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00045129 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86134 -0.00085 -0.00030 -0.00458 -0.00446 2.85688 R2 2.91984 0.00377 0.00999 0.00765 0.01767 2.93751 R3 2.05458 0.00008 -0.00009 -0.00071 -0.00079 2.05378 R4 2.04944 -0.00088 -0.00039 -0.00080 -0.00119 2.04825 R5 2.49279 -0.00403 -0.00465 -0.00070 -0.00514 2.48765 R6 2.03789 -0.00069 -0.00160 -0.00023 -0.00183 2.03607 R7 9.35550 -0.00027 -0.12014 0.03655 -0.08378 9.27172 R8 2.02754 0.00022 0.00008 0.00041 0.00049 2.02803 R9 2.03344 -0.00097 -0.00262 -0.00044 -0.00306 2.03037 R10 2.49357 -0.00476 -0.00518 -0.00134 -0.00630 2.48727 R11 2.03369 -0.00121 -0.00284 -0.00058 -0.00342 2.03026 R12 2.02877 0.00026 0.00018 0.00019 0.00037 2.02914 R13 2.84804 0.00089 0.00039 0.00168 0.00186 2.84990 R14 2.03339 -0.00031 -0.00141 0.00026 -0.00115 2.03224 R15 2.04837 0.00000 0.00050 -0.00100 -0.00050 2.04787 R16 2.05573 -0.00075 -0.00132 0.00016 -0.00117 2.05456 A1 1.95306 0.00071 0.01082 0.00088 0.01143 1.96449 A2 1.89190 0.00013 0.00411 -0.00154 0.00285 1.89474 A3 1.92279 -0.00033 -0.00333 0.00173 -0.00170 1.92110 A4 1.90058 0.00006 -0.00090 -0.00802 -0.00883 1.89174 A5 1.90545 -0.00027 -0.00899 0.01032 0.00149 1.90694 A6 1.88882 -0.00032 -0.00217 -0.00380 -0.00600 1.88282 A7 2.18512 -0.00043 -0.00313 0.00557 0.00245 2.18758 A8 2.01018 0.00027 0.00229 -0.00227 0.00012 2.01030 A9 2.08739 0.00017 0.00102 -0.00346 -0.00235 2.08504 A10 0.92685 0.00057 0.02617 0.00620 0.03234 0.95920 A11 2.13566 -0.00080 -0.00441 -0.00705 -0.01184 2.12382 A12 2.12271 0.00030 -0.00051 0.00707 0.00605 2.12876 A13 2.38593 -0.00102 -0.02544 0.00469 -0.02032 2.36561 A14 1.47891 0.00006 -0.01344 -0.00173 -0.01475 1.46417 A15 2.02480 0.00050 0.00489 -0.00005 0.00580 2.03060 A16 0.55340 -0.00017 0.04586 -0.02392 0.02165 0.57505 A17 2.16785 -0.00195 -0.02749 -0.00737 -0.03364 2.13422 A18 1.92877 0.00080 -0.01518 0.01627 0.00160 1.93038 A19 2.14813 -0.00158 -0.00438 -0.01145 -0.01690 2.13123 A20 2.11609 0.00056 -0.00145 0.00746 0.00581 2.12190 A21 2.01880 0.00104 0.00586 0.00409 0.01125 2.03006 A22 2.18102 0.00088 -0.00099 -0.00736 -0.00678 2.17423 A23 2.08436 -0.00025 -0.00177 0.00692 0.00438 2.08874 A24 2.01711 -0.00064 0.00248 0.00056 0.00225 2.01936 A25 1.92763 0.00130 0.01087 0.00961 0.02035 1.94798 A26 1.91614 0.00016 0.00097 -0.01206 -0.01073 1.90541 A27 1.90089 -0.00091 -0.00971 0.00680 -0.00327 1.89762 A28 1.92288 -0.00073 0.00216 -0.00989 -0.00756 1.91533 A29 1.91356 0.00018 -0.00273 0.00784 0.00494 1.91850 A30 1.88203 -0.00003 -0.00211 -0.00238 -0.00450 1.87753 D1 2.32878 -0.00117 -0.03320 -0.03165 -0.06451 2.26427 D2 -0.84688 -0.00081 -0.01870 -0.03710 -0.05551 -0.90239 D3 -1.85822 -0.00058 -0.02448 -0.04208 -0.06651 -1.92473 D4 1.24931 -0.00021 -0.00998 -0.04753 -0.05751 1.19180 D5 0.20553 -0.00108 -0.02662 -0.04660 -0.07306 0.13247 D6 -2.97013 -0.00071 -0.01212 -0.05205 -0.06406 -3.03419 D7 -1.22171 0.00030 0.05112 -0.00343 0.04790 -1.17381 D8 2.93767 0.00027 0.04068 0.01064 0.05129 2.98896 D9 0.88066 0.00075 0.04823 0.01648 0.06468 0.94534 D10 2.97037 -0.00034 0.03961 0.00323 0.04309 3.01346 D11 0.84657 -0.00038 0.02917 0.01729 0.04648 0.89304 D12 -1.21045 0.00010 0.03673 0.02313 0.05987 -1.15058 D13 0.91149 0.00017 0.04774 0.00652 0.05448 0.96597 D14 -1.21231 0.00013 0.03730 0.02058 0.05787 -1.15444 D15 3.01386 0.00061 0.04485 0.02642 0.07126 3.08512 D16 -0.97315 -0.00012 -0.00003 0.00734 0.00717 -0.96599 D17 3.09361 0.00067 0.02311 -0.00329 0.01979 3.11340 D18 -0.04208 0.00034 0.01173 0.00254 0.01468 -0.02740 D19 2.20389 -0.00050 -0.01512 0.01298 -0.00224 2.20166 D20 -0.01253 0.00029 0.00802 0.00235 0.01038 -0.00215 D21 3.13497 -0.00005 -0.00336 0.00818 0.00528 3.14024 D22 -0.54527 -0.00003 0.02127 -0.02513 -0.00447 -0.54974 D23 1.18144 -0.00020 0.06793 -0.04657 0.02194 1.20337 D24 -2.58070 0.00011 0.01830 -0.02260 -0.00495 -2.58565 D25 1.20583 -0.00016 0.05102 -0.03300 0.01794 1.22377 D26 2.93254 -0.00033 0.09768 -0.05443 0.04435 2.97689 D27 -0.82960 -0.00002 0.04805 -0.03047 0.01746 -0.81214 D28 -2.93084 0.00012 0.03204 -0.03245 -0.00138 -2.93222 D29 -1.20413 -0.00006 0.07869 -0.05389 0.02503 -1.17910 D30 1.31692 0.00025 0.02907 -0.02993 -0.00186 1.31506 D31 1.73617 -0.00073 -0.03161 0.01374 -0.01815 1.71802 D32 -1.36344 -0.00072 -0.02336 0.01010 -0.01369 -1.37713 D33 -0.05876 0.00070 -0.00370 0.01777 0.01373 -0.04503 D34 3.12481 0.00070 0.00455 0.01414 0.01820 -3.14018 D35 3.10334 -0.00020 -0.01748 0.01230 -0.00457 3.09878 D36 0.00373 -0.00019 -0.00923 0.00866 -0.00010 0.00363 D37 -1.95723 -0.00083 0.04010 -0.03171 0.00787 -1.94936 D38 0.16259 -0.00027 0.05002 -0.04705 0.00272 0.16531 D39 2.23119 -0.00064 0.04704 -0.05116 -0.00436 2.22684 D40 1.14383 -0.00083 0.03201 -0.02805 0.00363 1.14745 D41 -3.01954 -0.00027 0.04193 -0.04339 -0.00153 -3.02107 D42 -0.95094 -0.00064 0.03895 -0.04750 -0.00860 -0.95954 Item Value Threshold Converged? Maximum Force 0.004756 0.000450 NO RMS Force 0.000991 0.000300 NO Maximum Displacement 0.110825 0.001800 NO RMS Displacement 0.034059 0.001200 NO Predicted change in Energy=-4.172726D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678749 0.828940 -0.505620 2 6 0 1.613502 0.169322 0.482642 3 6 0 2.400061 -0.853298 0.220914 4 6 0 -2.455217 -0.781481 -0.481727 5 6 0 -1.436208 -0.353742 0.233156 6 6 0 -0.764413 0.984095 0.050772 7 1 0 1.064232 1.817837 -0.739398 8 1 0 1.628149 0.611354 1.465125 9 1 0 -1.003477 -0.994916 0.980252 10 1 0 -1.344712 1.595217 -0.630521 11 1 0 -0.717182 1.507726 1.002423 12 1 0 0.647488 0.257791 -1.426284 13 1 0 3.060808 -1.260432 0.962117 14 1 0 2.417171 -1.325459 -0.744056 15 1 0 -2.916523 -0.174556 -1.238764 16 1 0 -2.872523 -1.760133 -0.336525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511794 0.000000 3 C 2.514098 1.316407 0.000000 4 C 3.523601 4.288183 4.906382 0.000000 5 C 2.533292 3.104283 3.868678 1.316205 0.000000 6 C 1.554464 2.550460 3.663175 2.501925 1.508105 7 H 1.086816 2.124308 3.137133 4.382850 3.451640 8 H 2.198304 1.077441 2.071018 4.733297 3.440849 9 H 2.892084 2.907172 3.490089 2.071349 1.075413 10 H 2.167297 3.467469 4.554502 2.627556 2.133717 11 H 2.164155 2.737442 3.987781 3.234801 2.138652 12 H 1.083886 2.141263 2.649394 3.405738 2.733039 13 H 3.491981 2.090164 1.073185 5.721941 4.645065 14 H 2.778561 2.094049 1.074428 4.909674 4.092397 15 H 3.804009 4.858253 5.554945 1.074368 2.095230 16 H 4.398116 4.951591 5.378962 1.073773 2.089371 6 7 8 9 10 6 C 0.000000 7 H 2.159499 0.000000 8 H 2.804226 2.575564 0.000000 9 H 2.199448 3.891555 3.121003 0.000000 10 H 1.083687 2.421658 3.767973 3.069173 0.000000 11 H 1.087226 2.510687 2.553068 2.519062 1.751557 12 H 2.168565 1.754774 3.073588 3.175905 2.528005 13 H 4.527777 4.044405 2.410210 4.072989 5.486332 14 H 4.011019 3.422102 3.042085 3.844910 4.763928 15 H 2.763504 4.479443 5.346281 3.042494 2.443900 16 H 3.482085 5.335000 5.396846 2.410973 3.698515 11 12 13 14 15 11 H 0.000000 12 H 3.053404 0.000000 13 H 4.683752 3.719351 0.000000 14 H 4.571794 2.470606 1.824698 0.000000 15 H 3.562316 3.595033 6.461539 5.478833 0.000000 16 H 4.137291 4.201199 6.094308 5.323147 1.824836 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 0.623852 0.862502 -0.491159 2 6 0 1.660880 0.107559 0.308938 3 6 0 2.391967 -0.890250 -0.141415 4 6 0 -2.510833 -0.725496 -0.230817 5 6 0 -1.404972 -0.372660 0.389646 6 6 0 -0.737683 0.972635 0.250766 7 1 0 0.994765 1.866851 -0.677910 8 1 0 1.802975 0.455035 1.318863 9 1 0 -0.895272 -1.083733 1.015022 10 1 0 -1.386302 1.648418 -0.294200 11 1 0 -0.565623 1.404067 1.233782 12 1 0 0.470611 0.380757 -1.449934 13 1 0 3.131227 -1.369044 0.471755 14 1 0 2.283011 -1.269547 -1.140743 15 1 0 -3.050690 -0.047424 -0.865672 16 1 0 -2.923969 -1.711127 -0.126712 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1253303 1.8731887 1.6453369 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0843155297 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692119545 A.U. after 11 cycles Convg = 0.4790D-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 -0.000012276 -0.001059133 0.000825264 2 6 -0.000199501 0.000966297 0.000062609 3 6 -0.001217274 -0.000218923 -0.000069101 4 6 -0.000470179 -0.000426281 0.001024922 5 6 0.001516818 -0.001051848 -0.001082105 6 6 0.000669055 -0.000110999 0.000346136 7 1 -0.000257732 0.000519652 -0.000007328 8 1 0.000220014 0.000312117 -0.000019380 9 1 0.000312174 -0.000087602 -0.000118054 10 1 -0.000075345 0.000221912 -0.000395017 11 1 0.000015104 0.000024684 -0.000348619 12 1 -0.000151768 0.000420580 0.000034590 13 1 -0.000016441 -0.000288420 0.000123419 14 1 -0.000100557 0.000144822 -0.000073791 15 1 0.000275954 0.000178616 -0.000427234 16 1 -0.000508048 0.000454525 0.000123691 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516818 RMS 0.000519776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001258305 RMS 0.000323076 Search for a local minimum. Step number 15 out of a maximum of 98 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 14 15 DE= -4.63D-04 DEPred=-4.17D-04 R= 1.11D+00 SS= 1.41D+00 RLast= 2.66D-01 DXNew= 4.7424D+00 7.9753D-01 Trust test= 1.11D+00 RLast= 2.66D-01 DXMaxT set to 2.82D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00132 0.00224 0.00785 0.01651 0.01964 Eigenvalues --- 0.02185 0.02343 0.02740 0.03079 0.03706 Eigenvalues --- 0.03747 0.05133 0.05462 0.06856 0.07505 Eigenvalues --- 0.08243 0.09219 0.09291 0.09854 0.11953 Eigenvalues --- 0.12420 0.13256 0.13779 0.14395 0.15997 Eigenvalues --- 0.16146 0.18301 0.25858 0.29894 0.30723 Eigenvalues --- 0.35333 0.35428 0.35591 0.35680 0.36510 Eigenvalues --- 0.36532 0.36586 0.36730 0.36815 0.36942 Eigenvalues --- 0.61336 0.66384 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-3.44267229D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29392 -0.23868 -0.11580 0.06056 Iteration 1 RMS(Cart)= 0.02341201 RMS(Int)= 0.00033912 Iteration 2 RMS(Cart)= 0.00043605 RMS(Int)= 0.00013269 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00013269 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85688 -0.00054 -0.00131 -0.00347 -0.00499 2.85188 R2 2.93751 -0.00126 0.00355 -0.00458 -0.00094 2.93657 R3 2.05378 0.00038 -0.00020 0.00104 0.00084 2.05462 R4 2.04825 -0.00025 -0.00031 -0.00072 -0.00103 2.04722 R5 2.48765 0.00017 -0.00074 -0.00097 -0.00175 2.48590 R6 2.03607 0.00011 -0.00028 0.00019 -0.00008 2.03598 R7 9.27172 -0.00080 -0.01024 -0.05424 -0.06445 9.20727 R8 2.02803 0.00018 0.00014 0.00052 0.00065 2.02868 R9 2.03037 0.00000 -0.00047 -0.00041 -0.00088 2.02949 R10 2.48727 0.00065 -0.00101 -0.00104 -0.00215 2.48512 R11 2.03026 0.00028 -0.00054 0.00047 -0.00006 2.03020 R12 2.02914 -0.00020 0.00008 -0.00071 -0.00063 2.02850 R13 2.84990 0.00037 0.00050 0.00029 0.00092 2.85083 R14 2.03224 0.00010 -0.00010 0.00006 -0.00004 2.03220 R15 2.04787 0.00041 -0.00022 0.00160 0.00137 2.04925 R16 2.05456 -0.00029 -0.00014 -0.00140 -0.00154 2.05302 A1 1.96449 -0.00049 0.00148 -0.00453 -0.00327 1.96122 A2 1.89474 0.00025 0.00035 0.00436 0.00484 1.89959 A3 1.92110 0.00049 -0.00001 0.00376 0.00373 1.92483 A4 1.89174 -0.00001 -0.00246 -0.00033 -0.00278 1.88897 A5 1.90694 -0.00016 0.00193 -0.00409 -0.00206 1.90488 A6 1.88282 -0.00006 -0.00144 0.00104 -0.00044 1.88238 A7 2.18758 -0.00051 0.00115 0.00002 0.00118 2.18876 A8 2.01030 0.00018 -0.00030 -0.00032 -0.00065 2.00965 A9 2.08504 0.00032 -0.00081 0.00050 -0.00035 2.08469 A10 0.95920 0.00032 0.00580 0.02305 0.02870 0.98789 A11 2.12382 -0.00006 -0.00272 -0.00137 -0.00398 2.11985 A12 2.12876 -0.00008 0.00184 0.00154 0.00354 2.13230 A13 2.36561 -0.00019 -0.00275 0.00141 -0.00125 2.36436 A14 1.46417 -0.00020 -0.00192 -0.01916 -0.02136 1.44281 A15 2.03060 0.00014 0.00089 -0.00017 0.00043 2.03104 A16 0.57505 -0.00070 0.00023 -0.00836 -0.00850 0.56656 A17 2.13422 -0.00019 -0.00619 0.00009 -0.00610 2.12812 A18 1.93038 0.00061 0.00264 0.00197 0.00462 1.93500 A19 2.13123 -0.00009 -0.00423 -0.00432 -0.00846 2.12276 A20 2.12190 0.00027 0.00190 0.00212 0.00405 2.12595 A21 2.03006 -0.00018 0.00237 0.00220 0.00441 2.03446 A22 2.17423 -0.00016 -0.00169 -0.00550 -0.00742 2.16682 A23 2.08874 0.00022 0.00150 0.00321 0.00482 2.09356 A24 2.01936 -0.00004 0.00019 0.00244 0.00274 2.02210 A25 1.94798 0.00028 0.00413 -0.00054 0.00373 1.95171 A26 1.90541 0.00009 -0.00339 0.00138 -0.00214 1.90327 A27 1.89762 -0.00043 0.00072 -0.00401 -0.00328 1.89434 A28 1.91533 -0.00013 -0.00255 0.00312 0.00063 1.91595 A29 1.91850 0.00014 0.00197 -0.00067 0.00115 1.91965 A30 1.87753 0.00004 -0.00101 0.00072 -0.00028 1.87725 D1 2.26427 -0.00032 -0.01392 -0.04401 -0.05798 2.20628 D2 -0.90239 -0.00025 -0.01343 -0.03400 -0.04736 -0.94974 D3 -1.92473 -0.00047 -0.01590 -0.04433 -0.06026 -1.98500 D4 1.19180 -0.00040 -0.01540 -0.03432 -0.04964 1.14216 D5 0.13247 -0.00012 -0.01743 -0.03833 -0.05575 0.07672 D6 -3.03419 -0.00005 -0.01694 -0.02832 -0.04512 -3.07931 D7 -1.17381 -0.00011 0.00733 -0.00993 -0.00248 -1.17628 D8 2.98896 -0.00019 0.01010 -0.01444 -0.00424 2.98472 D9 0.94534 -0.00005 0.01282 -0.01380 -0.00087 0.94447 D10 3.01346 -0.00011 0.00764 -0.01233 -0.00462 3.00884 D11 0.89304 -0.00019 0.01041 -0.01684 -0.00639 0.88666 D12 -1.15058 -0.00004 0.01314 -0.01620 -0.00302 -1.15360 D13 0.96597 0.00006 0.00969 -0.01113 -0.00140 0.96457 D14 -1.15444 -0.00002 0.01246 -0.01563 -0.00316 -1.15761 D15 3.08512 0.00012 0.01519 -0.01500 0.00020 3.08532 D16 -0.96599 -0.00005 0.00148 0.02026 0.02221 -0.94378 D17 3.11340 0.00008 0.00240 0.01214 0.01470 3.12810 D18 -0.02740 0.00012 0.00278 0.01389 0.01670 -0.01070 D19 2.20166 -0.00011 0.00095 0.00987 0.01117 2.21282 D20 -0.00215 0.00002 0.00187 0.00175 0.00366 0.00151 D21 3.14024 0.00005 0.00226 0.00350 0.00565 -3.13729 D22 -0.54974 -0.00019 -0.00382 -0.02387 -0.02754 -0.57728 D23 1.20337 -0.00033 -0.00243 -0.03508 -0.03757 1.16580 D24 -2.58565 -0.00001 -0.00346 -0.02776 -0.03107 -2.61672 D25 1.22377 0.00011 -0.00121 -0.00601 -0.00726 1.21651 D26 2.97689 -0.00004 0.00018 -0.01722 -0.01729 2.95959 D27 -0.81214 0.00029 -0.00085 -0.00991 -0.01079 -0.82293 D28 -2.93222 0.00000 -0.00402 -0.02726 -0.03109 -2.96331 D29 -1.17910 -0.00015 -0.00263 -0.03848 -0.04113 -1.22023 D30 1.31506 0.00017 -0.00366 -0.03116 -0.03462 1.28044 D31 1.71802 0.00024 -0.00060 0.01360 0.01313 1.73115 D32 -1.37713 -0.00016 -0.00074 0.00952 0.00896 -1.36816 D33 -0.04503 0.00070 0.00491 0.01000 0.01502 -0.03001 D34 -3.14018 0.00029 0.00478 0.00592 0.01085 -3.12933 D35 3.09878 0.00038 0.00166 0.00636 0.00787 3.10664 D36 0.00363 -0.00002 0.00152 0.00228 0.00370 0.00733 D37 -1.94936 -0.00070 -0.00313 -0.00600 -0.00895 -1.95830 D38 0.16531 -0.00050 -0.00639 -0.00249 -0.00876 0.15655 D39 2.22684 -0.00044 -0.00797 -0.00014 -0.00804 2.21880 D40 1.14745 -0.00031 -0.00296 -0.00204 -0.00487 1.14258 D41 -3.02107 -0.00010 -0.00623 0.00147 -0.00468 -3.02575 D42 -0.95954 -0.00004 -0.00780 0.00382 -0.00396 -0.96350 Item Value Threshold Converged? Maximum Force 0.001258 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.093560 0.001800 NO RMS Displacement 0.023410 0.001200 NO Predicted change in Energy=-1.072642D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681109 0.841692 -0.507581 2 6 0 1.621607 0.188455 0.475417 3 6 0 2.373603 -0.862128 0.227890 4 6 0 -2.446001 -0.786366 -0.482582 5 6 0 -1.422719 -0.368245 0.229789 6 6 0 -0.761508 0.976302 0.054156 7 1 0 1.050666 1.837887 -0.738142 8 1 0 1.665331 0.654244 1.445939 9 1 0 -0.981881 -1.014943 0.967293 10 1 0 -1.348695 1.588490 -0.621411 11 1 0 -0.713822 1.494115 1.008032 12 1 0 0.651334 0.276470 -1.431305 13 1 0 3.031030 -1.268597 0.972902 14 1 0 2.367662 -1.357957 -0.724745 15 1 0 -2.899940 -0.167059 -1.233975 16 1 0 -2.867872 -1.764097 -0.347169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509152 0.000000 3 C 2.511663 1.315481 0.000000 4 C 3.525622 4.291093 4.872278 0.000000 5 C 2.536484 3.104540 3.828313 1.315069 0.000000 6 C 1.553966 2.545074 3.638533 2.496519 1.508593 7 H 1.087261 2.125871 3.158078 4.379348 3.452758 8 H 2.195465 1.077397 2.069945 4.764200 3.472831 9 H 2.896183 2.910027 3.439381 2.073170 1.075392 10 H 2.165818 3.462056 4.536776 2.619789 2.135142 11 H 2.160688 2.728124 3.961400 3.228462 2.139294 12 H 1.083341 2.141207 2.648687 3.409278 2.734334 13 H 3.488162 2.087333 1.073532 5.687605 4.604207 14 H 2.780301 2.094845 1.073962 4.853525 4.032078 15 H 3.790664 4.846937 5.516377 1.074334 2.089321 16 H 4.405806 4.964326 5.349514 1.073438 2.090395 6 7 8 9 10 6 C 0.000000 7 H 2.157322 0.000000 8 H 2.816084 2.559108 0.000000 9 H 2.201690 3.895945 3.165915 0.000000 10 H 1.084414 2.415110 3.772414 3.071871 0.000000 11 H 1.086409 2.506137 2.560765 2.523665 1.751302 12 H 2.166213 1.754412 3.073993 3.176225 2.525359 13 H 4.501889 4.061989 2.405454 4.020923 5.466879 14 H 3.980849 3.456599 3.042053 3.768300 4.743789 15 H 2.745806 4.457908 5.357068 3.040302 2.421476 16 H 3.479601 5.336861 5.441832 2.417851 3.690927 11 12 13 14 15 11 H 0.000000 12 H 3.049045 0.000000 13 H 4.653786 3.718924 0.000000 14 H 4.542287 2.473128 1.824842 0.000000 15 H 3.544744 3.584299 6.423402 5.424498 0.000000 16 H 4.134301 4.209996 6.065076 5.264820 1.827015 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 0.628075 0.873479 -0.492133 2 6 0 1.668848 0.118988 0.298485 3 6 0 2.360584 -0.910536 -0.139775 4 6 0 -2.507082 -0.717230 -0.226707 5 6 0 -1.394014 -0.380186 0.387204 6 6 0 -0.730024 0.968167 0.257141 7 1 0 0.988153 1.883402 -0.672508 8 1 0 1.843424 0.488670 1.295300 9 1 0 -0.879306 -1.099396 0.998989 10 1 0 -1.382964 1.648566 -0.278284 11 1 0 -0.552432 1.391190 1.241924 12 1 0 0.470946 0.400182 -1.453864 13 1 0 3.096428 -1.393593 0.474765 14 1 0 2.225045 -1.312228 -1.126521 15 1 0 -3.037124 -0.023810 -0.853138 16 1 0 -2.930488 -1.699075 -0.131959 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0699273 1.8927325 1.6551184 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3465579490 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692287861 A.U. after 11 cycles Convg = 0.1942D-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 -0.000531586 -0.000035405 -0.000086801 2 6 -0.000600127 0.001260265 0.000423773 3 6 0.000223150 -0.000894620 0.000675151 4 6 -0.000803378 -0.000680328 -0.000163275 5 6 0.002529459 0.000106446 -0.000377945 6 6 0.000826761 0.000213340 0.000117805 7 1 -0.000000278 0.000077552 0.000122574 8 1 0.000057332 0.000161957 0.000074697 9 1 0.000066754 0.000113506 -0.000028022 10 1 -0.000075494 -0.000223642 0.000024038 11 1 -0.000344112 0.000197864 0.000272475 12 1 0.000155724 -0.000016570 -0.000196529 13 1 0.000188629 -0.000317674 -0.000296405 14 1 -0.000481420 -0.000009636 -0.000277472 15 1 -0.000727298 -0.000234044 -0.000274995 16 1 -0.000484117 0.000280987 -0.000009069 ------------------------------------------------------------------- Cartesian Forces: Max 0.002529459 RMS 0.000541737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002036270 RMS 0.000351180 Search for a local minimum. Step number 16 out of a maximum of 98 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 14 15 16 DE= -1.68D-04 DEPred=-1.07D-04 R= 1.57D+00 SS= 1.41D+00 RLast= 1.80D-01 DXNew= 4.7424D+00 5.4039D-01 Trust test= 1.57D+00 RLast= 1.80D-01 DXMaxT set to 2.82D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00132 0.00197 0.00529 0.01572 0.01787 Eigenvalues --- 0.02119 0.02299 0.02659 0.03143 0.03667 Eigenvalues --- 0.03785 0.05152 0.05530 0.06845 0.07752 Eigenvalues --- 0.08398 0.09168 0.09213 0.10161 0.12018 Eigenvalues --- 0.12451 0.13351 0.14162 0.15257 0.16000 Eigenvalues --- 0.16112 0.17750 0.25958 0.30100 0.30672 Eigenvalues --- 0.35349 0.35484 0.35658 0.35847 0.36511 Eigenvalues --- 0.36543 0.36661 0.36812 0.36815 0.36977 Eigenvalues --- 0.61286 0.73269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.79549638D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.75936 -0.57938 -0.04979 -0.22611 0.09592 Iteration 1 RMS(Cart)= 0.03172843 RMS(Int)= 0.00059230 Iteration 2 RMS(Cart)= 0.00069571 RMS(Int)= 0.00030147 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00030147 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85188 -0.00013 -0.00442 0.00055 -0.00404 2.84785 R2 2.93657 -0.00078 -0.00084 0.00166 0.00111 2.93768 R3 2.05462 0.00004 0.00050 -0.00002 0.00048 2.05511 R4 2.04722 0.00017 -0.00083 0.00057 -0.00027 2.04695 R5 2.48590 0.00109 -0.00073 0.00116 0.00046 2.48636 R6 2.03598 0.00014 0.00014 -0.00008 0.00006 2.03605 R7 9.20727 -0.00018 -0.01548 -0.00263 -0.01823 9.18904 R8 2.02868 0.00003 0.00054 0.00003 0.00057 2.02925 R9 2.02949 0.00025 -0.00034 0.00016 -0.00018 2.02931 R10 2.48512 0.00204 -0.00103 0.00247 0.00145 2.48657 R11 2.03020 0.00036 0.00027 0.00034 0.00061 2.03081 R12 2.02850 -0.00007 -0.00048 -0.00015 -0.00063 2.02787 R13 2.85083 0.00016 0.00089 0.00066 0.00180 2.85263 R14 2.03220 -0.00006 0.00023 -0.00089 -0.00066 2.03153 R15 2.04925 -0.00010 0.00078 -0.00039 0.00039 2.04964 R16 2.05302 0.00032 -0.00092 0.00085 -0.00007 2.05295 A1 1.96122 -0.00064 -0.00384 0.00037 -0.00316 1.95806 A2 1.89959 0.00009 0.00252 0.00045 0.00282 1.90241 A3 1.92483 0.00022 0.00372 -0.00234 0.00130 1.92613 A4 1.88897 0.00028 -0.00339 0.00308 -0.00036 1.88861 A5 1.90488 0.00016 0.00166 -0.00132 0.00019 1.90507 A6 1.88238 -0.00009 -0.00064 -0.00014 -0.00074 1.88164 A7 2.18876 -0.00045 0.00252 -0.00123 0.00137 2.19013 A8 2.00965 0.00017 -0.00131 0.00052 -0.00088 2.00877 A9 2.08469 0.00028 -0.00110 0.00078 -0.00041 2.08428 A10 0.98789 0.00038 0.01797 0.01151 0.02884 1.01673 A11 2.11985 0.00003 -0.00374 0.00332 -0.00043 2.11942 A12 2.13230 -0.00022 0.00398 -0.00210 0.00214 2.13444 A13 2.36436 0.00004 0.00539 0.00052 0.00596 2.37032 A14 1.44281 -0.00049 -0.01475 -0.01189 -0.02663 1.41618 A15 2.03104 0.00019 -0.00023 -0.00121 -0.00172 2.02932 A16 0.56656 -0.00042 -0.02003 -0.01263 -0.03332 0.53324 A17 2.12812 0.00059 -0.00024 0.00964 0.00841 2.13653 A18 1.93500 0.00023 0.00936 0.00250 0.01210 1.94710 A19 2.12276 0.00044 -0.00805 0.00035 -0.00686 2.11590 A20 2.12595 0.00015 0.00467 0.00227 0.00679 2.13273 A21 2.03446 -0.00059 0.00339 -0.00261 0.00007 2.03453 A22 2.16682 -0.00023 -0.00675 0.00088 -0.00667 2.16015 A23 2.09356 0.00024 0.00515 0.00009 0.00557 2.09913 A24 2.02210 0.00000 0.00177 -0.00054 0.00157 2.02367 A25 1.95171 -0.00010 0.00300 0.00288 0.00606 1.95777 A26 1.90327 0.00021 -0.00376 0.00468 0.00067 1.90394 A27 1.89434 0.00017 0.00000 0.00029 0.00040 1.89474 A28 1.91595 -0.00019 -0.00163 -0.00214 -0.00384 1.91212 A29 1.91965 -0.00001 0.00256 -0.00441 -0.00193 1.91771 A30 1.87725 -0.00007 -0.00027 -0.00136 -0.00161 1.87564 D1 2.20628 -0.00024 -0.04395 -0.02560 -0.06974 2.13654 D2 -0.94974 -0.00022 -0.03945 -0.02038 -0.05990 -1.00965 D3 -1.98500 -0.00024 -0.04901 -0.02122 -0.07029 -2.05529 D4 1.14216 -0.00022 -0.04451 -0.01599 -0.06045 1.08171 D5 0.07672 -0.00016 -0.04612 -0.02248 -0.06872 0.00799 D6 -3.07931 -0.00014 -0.04162 -0.01726 -0.05889 -3.13820 D7 -1.17628 -0.00012 -0.01288 0.00180 -0.01118 -1.18747 D8 2.98472 0.00004 -0.01025 -0.00057 -0.01077 2.97395 D9 0.94447 -0.00009 -0.00784 -0.00169 -0.00945 0.93502 D10 3.00884 -0.00002 -0.01129 -0.00104 -0.01250 2.99633 D11 0.88666 0.00014 -0.00866 -0.00341 -0.01209 0.87457 D12 -1.15360 0.00001 -0.00625 -0.00454 -0.01077 -1.16437 D13 0.96457 -0.00016 -0.00955 -0.00187 -0.01153 0.95304 D14 -1.15761 0.00000 -0.00692 -0.00424 -0.01111 -1.16872 D15 3.08532 -0.00013 -0.00451 -0.00536 -0.00979 3.07553 D16 -0.94378 -0.00001 0.01920 0.00656 0.02614 -0.91763 D17 3.12810 -0.00016 0.00645 0.00401 0.01056 3.13866 D18 -0.01070 -0.00011 0.01079 0.00314 0.01374 0.00304 D19 2.21282 -0.00003 0.01452 0.00113 0.01592 2.22874 D20 0.00151 -0.00018 0.00176 -0.00142 0.00033 0.00184 D21 -3.13729 -0.00013 0.00611 -0.00229 0.00351 -3.13377 D22 -0.57728 0.00000 -0.03038 -0.00196 -0.03196 -0.60924 D23 1.16580 -0.00019 -0.05081 -0.02016 -0.07126 1.09454 D24 -2.61672 -0.00007 -0.03218 -0.00701 -0.03868 -2.65540 D25 1.21651 0.00036 -0.02229 0.01304 -0.00913 1.20737 D26 2.95959 0.00017 -0.04272 -0.00516 -0.04844 2.91115 D27 -0.82293 0.00028 -0.02409 0.00799 -0.01585 -0.83878 D28 -2.96331 0.00012 -0.03717 -0.00166 -0.03839 -3.00170 D29 -1.22023 -0.00007 -0.05760 -0.01986 -0.07769 -1.29792 D30 1.28044 0.00005 -0.03897 -0.00671 -0.04511 1.23533 D31 1.73115 0.00055 0.01793 0.02009 0.03829 1.76944 D32 -1.36816 0.00019 0.01298 0.00727 0.02069 -1.34748 D33 -0.03001 0.00022 0.01466 0.00648 0.02125 -0.00877 D34 -3.12933 -0.00015 0.00971 -0.00635 0.00364 -3.12568 D35 3.10664 0.00038 0.01074 0.00948 0.01956 3.12621 D36 0.00733 0.00001 0.00578 -0.00335 0.00196 0.00929 D37 -1.95830 -0.00033 -0.02054 -0.02112 -0.04116 -1.99946 D38 0.15655 -0.00026 -0.02441 -0.01477 -0.03893 0.11761 D39 2.21880 -0.00047 -0.02417 -0.02038 -0.04436 2.17444 D40 1.14258 0.00003 -0.01566 -0.00877 -0.02415 1.11843 D41 -3.02575 0.00010 -0.01953 -0.00241 -0.02193 -3.04768 D42 -0.96350 -0.00011 -0.01930 -0.00802 -0.02735 -0.99085 Item Value Threshold Converged? Maximum Force 0.002036 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.107711 0.001800 NO RMS Displacement 0.031764 0.001200 NO Predicted change in Energy=-1.055817D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689277 0.854746 -0.510988 2 6 0 1.637380 0.214252 0.469811 3 6 0 2.353441 -0.866498 0.245397 4 6 0 -2.453955 -0.786135 -0.480996 5 6 0 -1.405693 -0.393124 0.210462 6 6 0 -0.755691 0.960129 0.052565 7 1 0 1.039631 1.858966 -0.737897 8 1 0 1.713669 0.711242 1.422721 9 1 0 -0.946506 -1.055371 0.922004 10 1 0 -1.352295 1.573965 -0.613524 11 1 0 -0.716087 1.465256 1.013545 12 1 0 0.669417 0.293581 -1.437282 13 1 0 3.012651 -1.266673 0.992670 14 1 0 2.318581 -1.393968 -0.689346 15 1 0 -2.916221 -0.142163 -1.206600 16 1 0 -2.887694 -1.759942 -0.358035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507017 0.000000 3 C 2.510825 1.315723 0.000000 4 C 3.545885 4.317850 4.862629 0.000000 5 C 2.542946 3.113914 3.788983 1.315836 0.000000 6 C 1.554552 2.541105 3.611157 2.493637 1.509546 7 H 1.087516 2.126252 3.181371 4.389498 3.457008 8 H 2.192990 1.077431 2.069943 4.820308 3.524148 9 H 2.894443 2.914256 3.373888 2.076848 1.075042 10 H 2.166981 3.458409 4.519523 2.607928 2.133364 11 H 2.161474 2.720195 3.930538 3.212880 2.138710 12 H 1.083199 2.140152 2.648232 3.440309 2.737282 13 H 3.487044 2.087556 1.073832 5.682112 4.571291 14 H 2.782653 2.096200 1.073865 4.815597 3.959996 15 H 3.804907 4.865456 5.513828 1.074659 2.086322 16 H 4.433364 5.005903 5.350876 1.073102 2.094685 6 7 8 9 10 6 C 0.000000 7 H 2.157758 0.000000 8 H 2.834962 2.537690 0.000000 9 H 2.203310 3.897867 3.232364 0.000000 10 H 1.084623 2.412054 3.780307 3.071794 0.000000 11 H 1.086372 2.510995 2.576757 2.532792 1.750409 12 H 2.166763 1.754032 3.073194 3.161821 2.530866 13 H 4.476924 4.081334 2.405088 3.965422 5.449940 14 H 3.942506 3.495662 3.042805 3.656760 4.721198 15 H 2.732843 4.457910 5.392357 3.040507 2.396392 16 H 3.480347 5.353940 5.518187 2.429636 3.679355 11 12 13 14 15 11 H 0.000000 12 H 3.049425 0.000000 13 H 4.622484 3.718845 0.000000 14 H 4.503800 2.475273 1.824039 0.000000 15 H 3.514745 3.619376 6.422837 5.407192 0.000000 16 H 4.122986 4.246737 6.073039 5.229628 1.827043 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 0.638282 0.886505 -0.489976 2 6 0 1.684953 0.131036 0.287743 3 6 0 2.333431 -0.931868 -0.137507 4 6 0 -2.522858 -0.696326 -0.215865 5 6 0 -1.383066 -0.395425 0.368733 6 6 0 -0.718410 0.956005 0.265792 7 1 0 0.986555 1.903070 -0.657289 8 1 0 1.898023 0.523939 1.268093 9 1 0 -0.856303 -1.136188 0.942760 10 1 0 -1.376998 1.646130 -0.250344 11 1 0 -0.540423 1.356759 1.259735 12 1 0 0.482643 0.426065 -1.458011 13 1 0 3.070931 -1.419096 0.472262 14 1 0 2.162848 -1.357669 -1.108476 15 1 0 -3.055030 0.027792 -0.805219 16 1 0 -2.966239 -1.670363 -0.137035 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0760707 1.8988951 1.6540837 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3828427612 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692425549 A.U. after 11 cycles Convg = 0.2545D-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 -0.001129147 0.000375112 -0.000769370 2 6 -0.000132432 0.000553528 0.001040889 3 6 0.000779514 -0.000652372 0.000893840 4 6 0.000256426 0.000083299 -0.000390674 5 6 0.001343596 0.000791975 -0.000440353 6 6 0.000803580 0.000122135 -0.000191258 7 1 -0.000006441 -0.000225194 0.000232163 8 1 -0.000042906 -0.000028196 0.000123478 9 1 -0.000007328 -0.000089741 -0.000018397 10 1 0.000175658 -0.000169236 0.000034526 11 1 -0.000181514 0.000140912 0.000400045 12 1 0.000047647 -0.000174911 -0.000263660 13 1 0.000104591 -0.000163764 -0.000389414 14 1 -0.000808941 0.000053677 -0.000367024 15 1 -0.001243813 -0.000528714 0.000026961 16 1 0.000041510 -0.000088509 0.000078249 ------------------------------------------------------------------- Cartesian Forces: Max 0.001343596 RMS 0.000502647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001105848 RMS 0.000313858 Search for a local minimum. Step number 17 out of a maximum of 98 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 14 15 16 17 DE= -1.38D-04 DEPred=-1.06D-04 R= 1.30D+00 SS= 1.41D+00 RLast= 2.46D-01 DXNew= 4.7424D+00 7.3892D-01 Trust test= 1.30D+00 RLast= 2.46D-01 DXMaxT set to 2.82D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00122 0.00187 0.00479 0.01468 0.01742 Eigenvalues --- 0.02054 0.02308 0.02581 0.03153 0.03676 Eigenvalues --- 0.03880 0.05161 0.05524 0.06809 0.07850 Eigenvalues --- 0.08688 0.08800 0.09192 0.10240 0.12031 Eigenvalues --- 0.12392 0.13443 0.14253 0.15877 0.16004 Eigenvalues --- 0.16458 0.17805 0.26145 0.30390 0.30991 Eigenvalues --- 0.35383 0.35499 0.35669 0.36045 0.36519 Eigenvalues --- 0.36571 0.36683 0.36806 0.36882 0.37075 Eigenvalues --- 0.61271 0.67781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.04326819D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.56368 -0.62895 -0.11845 0.14675 0.03696 Iteration 1 RMS(Cart)= 0.02019455 RMS(Int)= 0.00027373 Iteration 2 RMS(Cart)= 0.00025953 RMS(Int)= 0.00018358 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00018358 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84785 0.00062 -0.00128 0.00143 -0.00017 2.84768 R2 2.93768 -0.00088 -0.00195 -0.00097 -0.00297 2.93470 R3 2.05511 -0.00026 0.00040 -0.00103 -0.00063 2.05448 R4 2.04695 0.00032 0.00005 0.00042 0.00048 2.04743 R5 2.48636 0.00064 0.00105 -0.00129 -0.00038 2.48597 R6 2.03605 0.00009 0.00026 -0.00017 0.00009 2.03614 R7 9.18904 -0.00018 -0.01297 -0.00546 -0.01824 9.17080 R8 2.02925 -0.00015 0.00022 -0.00043 -0.00021 2.02904 R9 2.02931 0.00032 0.00035 0.00028 0.00062 2.02993 R10 2.48657 0.00111 0.00176 -0.00153 0.00001 2.48658 R11 2.03081 0.00020 0.00081 -0.00039 0.00042 2.03123 R12 2.02787 0.00007 -0.00036 0.00040 0.00004 2.02791 R13 2.85263 0.00001 0.00067 -0.00005 0.00070 2.85333 R14 2.03153 0.00004 -0.00024 0.00003 -0.00021 2.03132 R15 2.04964 -0.00021 0.00027 -0.00053 -0.00026 2.04938 R16 2.05295 0.00041 0.00015 0.00053 0.00068 2.05363 A1 1.95806 -0.00043 -0.00329 -0.00041 -0.00355 1.95451 A2 1.90241 -0.00009 0.00153 -0.00027 0.00123 1.90364 A3 1.92613 0.00023 0.00044 0.00037 0.00075 1.92688 A4 1.88861 0.00018 0.00152 -0.00052 0.00095 1.88956 A5 1.90507 0.00014 -0.00054 0.00102 0.00046 1.90553 A6 1.88164 -0.00001 0.00049 -0.00020 0.00030 1.88195 A7 2.19013 -0.00031 -0.00020 -0.00393 -0.00413 2.18600 A8 2.00877 0.00018 -0.00021 0.00257 0.00236 2.01114 A9 2.08428 0.00013 0.00041 0.00136 0.00178 2.08605 A10 1.01673 0.00019 0.01171 0.00618 0.01783 1.03456 A11 2.11942 0.00003 0.00200 0.00070 0.00228 2.12170 A12 2.13444 -0.00037 -0.00023 -0.00260 -0.00260 2.13183 A13 2.37032 0.00017 0.00293 0.00083 0.00367 2.37399 A14 1.41618 -0.00064 -0.01117 -0.00960 -0.02080 1.39538 A15 2.02932 0.00034 -0.00179 0.00191 0.00032 2.02964 A16 0.53324 -0.00025 -0.01548 -0.00746 -0.02303 0.51021 A17 2.13653 0.00110 0.00734 0.00997 0.01724 2.15377 A18 1.94710 -0.00035 0.00438 -0.00293 0.00161 1.94871 A19 2.11590 0.00084 -0.00042 0.00087 0.00072 2.11663 A20 2.13273 -0.00027 0.00228 -0.00035 0.00174 2.13447 A21 2.03453 -0.00057 -0.00189 -0.00050 -0.00245 2.03208 A22 2.16015 -0.00009 -0.00170 0.00196 -0.00069 2.15945 A23 2.09913 -0.00003 0.00171 -0.00167 0.00046 2.09958 A24 2.02367 0.00012 0.00026 -0.00030 0.00039 2.02406 A25 1.95777 -0.00015 -0.00007 0.00061 0.00088 1.95865 A26 1.90394 0.00002 0.00234 -0.00127 0.00080 1.90475 A27 1.89474 0.00016 0.00068 0.00015 0.00094 1.89568 A28 1.91212 -0.00003 -0.00062 0.00099 0.00026 1.91238 A29 1.91771 0.00002 -0.00206 -0.00056 -0.00272 1.91499 A30 1.87564 -0.00001 -0.00028 0.00005 -0.00018 1.87546 D1 2.13654 0.00000 -0.02689 -0.01018 -0.03702 2.09953 D2 -1.00965 -0.00002 -0.02215 -0.00942 -0.03154 -1.04119 D3 -2.05529 -0.00011 -0.02601 -0.01127 -0.03725 -2.09253 D4 1.08171 -0.00013 -0.02127 -0.01051 -0.03177 1.04994 D5 0.00799 -0.00004 -0.02424 -0.01146 -0.03569 -0.02769 D6 -3.13820 -0.00006 -0.01950 -0.01071 -0.03021 3.11478 D7 -1.18747 -0.00025 -0.00722 -0.00137 -0.00863 -1.19610 D8 2.97395 -0.00012 -0.00796 -0.00214 -0.01010 2.96386 D9 0.93502 -0.00021 -0.00934 -0.00158 -0.01085 0.92417 D10 2.99633 0.00001 -0.00811 -0.00043 -0.00860 2.98774 D11 0.87457 0.00013 -0.00885 -0.00120 -0.01006 0.86451 D12 -1.16437 0.00005 -0.01023 -0.00064 -0.01081 -1.17518 D13 0.95304 -0.00015 -0.00926 -0.00045 -0.00974 0.94330 D14 -1.16872 -0.00003 -0.01000 -0.00122 -0.01121 -1.17993 D15 3.07553 -0.00011 -0.01138 -0.00066 -0.01196 3.06357 D16 -0.91763 0.00008 0.01020 0.00322 0.01354 -0.90410 D17 3.13866 -0.00016 0.00384 0.00061 0.00434 -3.14019 D18 0.00304 -0.00032 0.00577 -0.00228 0.00349 0.00653 D19 2.22874 0.00010 0.00529 0.00243 0.00784 2.23658 D20 0.00184 -0.00015 -0.00108 -0.00018 -0.00136 0.00049 D21 -3.13377 -0.00030 0.00086 -0.00307 -0.00220 -3.13597 D22 -0.60924 0.00022 -0.01133 0.00353 -0.00757 -0.61681 D23 1.09454 0.00001 -0.03122 -0.01400 -0.04541 1.04913 D24 -2.65540 0.00006 -0.01496 -0.00393 -0.01895 -2.67434 D25 1.20737 0.00038 0.00047 0.00986 0.01071 1.21808 D26 2.91115 0.00017 -0.01942 -0.00768 -0.02713 2.88402 D27 -0.83878 0.00022 -0.00316 0.00239 -0.00067 -0.83945 D28 -3.00170 0.00025 -0.01278 0.00256 -0.00999 -3.01169 D29 -1.29792 0.00004 -0.03267 -0.01497 -0.04783 -1.34575 D30 1.23533 0.00009 -0.01641 -0.00491 -0.02137 1.21396 D31 1.76944 0.00052 0.02082 0.01326 0.03428 1.80372 D32 -1.34748 0.00041 0.01062 0.01383 0.02470 -1.32278 D33 -0.00877 -0.00026 0.00899 -0.00318 0.00594 -0.00283 D34 -3.12568 -0.00037 -0.00121 -0.00260 -0.00364 -3.12933 D35 3.12621 0.00000 0.01063 -0.00012 0.01045 3.13666 D36 0.00929 -0.00012 0.00043 0.00045 0.00086 0.01015 D37 -1.99946 -0.00009 -0.01840 -0.01221 -0.03029 -2.02975 D38 0.11761 -0.00019 -0.01593 -0.01273 -0.02851 0.08911 D39 2.17444 -0.00020 -0.01788 -0.01241 -0.03018 2.14426 D40 1.11843 0.00002 -0.00857 -0.01278 -0.02109 1.09735 D41 -3.04768 -0.00008 -0.00610 -0.01330 -0.01930 -3.06698 D42 -0.99085 -0.00010 -0.00805 -0.01298 -0.02098 -1.01183 Item Value Threshold Converged? Maximum Force 0.001106 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.070137 0.001800 NO RMS Displacement 0.020196 0.001200 NO Predicted change in Energy=-4.520089D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694729 0.862369 -0.513507 2 6 0 1.644382 0.229599 0.470664 3 6 0 2.338642 -0.867374 0.257947 4 6 0 -2.457358 -0.786397 -0.479085 5 6 0 -1.392431 -0.406031 0.193739 6 6 0 -0.750133 0.952729 0.048588 7 1 0 1.036117 1.869576 -0.739235 8 1 0 1.737376 0.742284 1.413782 9 1 0 -0.918577 -1.079268 0.884889 10 1 0 -1.350301 1.569640 -0.611207 11 1 0 -0.715828 1.447315 1.015645 12 1 0 0.681704 0.301074 -1.440138 13 1 0 2.999073 -1.268034 1.003721 14 1 0 2.282088 -1.409028 -0.667959 15 1 0 -2.936967 -0.130035 -1.182317 16 1 0 -2.892611 -1.760156 -0.361023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506928 0.000000 3 C 2.507908 1.315521 0.000000 4 C 3.557424 4.331113 4.852978 0.000000 5 C 2.542690 3.114955 3.760035 1.315842 0.000000 6 C 1.552979 2.536684 3.591258 2.493515 1.509916 7 H 1.087182 2.126820 3.190899 4.396162 3.456396 8 H 2.194533 1.077481 2.070863 4.849289 3.550046 9 H 2.885866 2.907485 3.323767 2.077029 1.074930 10 H 2.166085 3.454602 4.505859 2.606519 2.133774 11 H 2.161050 2.711167 3.906620 3.202595 2.137338 12 H 1.083451 2.140799 2.644656 3.458313 2.733421 13 H 3.485771 2.088599 1.073721 5.674798 4.548014 14 H 2.775394 2.094811 1.074193 4.783900 3.905204 15 H 3.823792 4.883691 5.518159 1.074881 2.086934 16 H 4.446335 5.023458 5.342864 1.073122 2.095699 6 7 8 9 10 6 C 0.000000 7 H 2.156841 0.000000 8 H 2.845302 2.529433 0.000000 9 H 2.203812 3.892851 3.263720 0.000000 10 H 1.084486 2.408598 3.784025 3.072687 0.000000 11 H 1.086734 2.515396 2.583368 2.538076 1.750476 12 H 2.165899 1.754159 3.074731 3.141973 2.534844 13 H 4.461011 4.090928 2.408612 3.923995 5.438515 14 H 3.909694 3.508101 3.042779 3.572721 4.697865 15 H 2.733084 4.469917 5.417578 3.041099 2.394279 16 H 3.481054 5.362173 5.554180 2.431608 3.678159 11 12 13 14 15 11 H 0.000000 12 H 3.049235 0.000000 13 H 4.601495 3.715474 0.000000 14 H 4.469980 2.466158 1.824408 0.000000 15 H 3.500361 3.653369 6.427315 5.398048 0.000000 16 H 4.113571 4.264843 6.067673 5.195673 1.825865 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 0.644554 0.893638 -0.489116 2 6 0 1.692909 0.136520 0.284548 3 6 0 2.314211 -0.944074 -0.136042 4 6 0 -2.531288 -0.684161 -0.206554 5 6 0 -1.374292 -0.402457 0.353305 6 6 0 -0.709536 0.950636 0.269127 7 1 0 0.988276 1.912475 -0.649711 8 1 0 1.927325 0.539589 1.255912 9 1 0 -0.837335 -1.157626 0.898164 10 1 0 -1.369465 1.648941 -0.233838 11 1 0 -0.530738 1.334267 1.270051 12 1 0 0.489831 0.438810 -1.460229 13 1 0 3.052751 -1.438256 0.466637 14 1 0 2.117149 -1.378578 -1.098468 15 1 0 -3.076129 0.055695 -0.764345 16 1 0 -2.981019 -1.655924 -0.135777 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0831371 1.9060713 1.6557010 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4996365949 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692507274 A.U. after 10 cycles Convg = 0.6080D-08 -V/T = 2.0017 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 -0.000727351 0.000428800 -0.000597388 2 6 -0.000066032 0.000387750 0.000686471 3 6 0.001009520 -0.001037318 0.000644815 4 6 -0.000163719 0.000171601 -0.000560993 5 6 0.000770491 0.001191838 -0.000247155 6 6 0.000154459 0.000003914 0.000154005 7 1 0.000093385 -0.000120317 0.000151633 8 1 -0.000100323 -0.000024222 -0.000037566 9 1 0.000122641 -0.000088724 -0.000070060 10 1 -0.000004673 -0.000182049 0.000006466 11 1 -0.000075453 0.000169183 0.000169729 12 1 0.000104289 -0.000106612 -0.000066241 13 1 0.000105546 -0.000127998 -0.000280040 14 1 -0.000586263 0.000103345 -0.000147063 15 1 -0.001011097 -0.000516091 0.000122757 16 1 0.000374580 -0.000253099 0.000070631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191838 RMS 0.000430710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001024716 RMS 0.000264754 Search for a local minimum. Step number 18 out of a maximum of 98 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 15 16 17 18 DE= -8.17D-05 DEPred=-4.52D-05 R= 1.81D+00 SS= 1.41D+00 RLast= 1.49D-01 DXNew= 4.7424D+00 4.4707D-01 Trust test= 1.81D+00 RLast= 1.49D-01 DXMaxT set to 2.82D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00118 0.00180 0.00393 0.01310 0.01681 Eigenvalues --- 0.02050 0.02311 0.02498 0.03116 0.03658 Eigenvalues --- 0.03932 0.05147 0.05513 0.06763 0.07843 Eigenvalues --- 0.08513 0.08874 0.09253 0.10321 0.12030 Eigenvalues --- 0.12316 0.13307 0.13767 0.15119 0.16007 Eigenvalues --- 0.16156 0.19064 0.26773 0.30083 0.30683 Eigenvalues --- 0.35373 0.35471 0.35660 0.35867 0.36521 Eigenvalues --- 0.36574 0.36650 0.36743 0.36819 0.36964 Eigenvalues --- 0.61403 0.65333 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.79063260D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.21608 -1.15805 -0.46503 0.43774 -0.03074 Iteration 1 RMS(Cart)= 0.02393734 RMS(Int)= 0.00041961 Iteration 2 RMS(Cart)= 0.00038402 RMS(Int)= 0.00026247 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00026247 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84768 0.00055 0.00146 0.00136 0.00260 2.85028 R2 2.93470 -0.00016 -0.00262 0.00054 -0.00209 2.93262 R3 2.05448 -0.00011 -0.00111 0.00055 -0.00056 2.05391 R4 2.04743 0.00011 0.00095 -0.00074 0.00020 2.04763 R5 2.48597 0.00081 0.00012 0.00152 0.00150 2.48748 R6 2.03614 -0.00005 0.00010 -0.00049 -0.00040 2.03575 R7 9.17080 0.00014 0.00042 -0.03592 -0.03541 9.13539 R8 2.02904 -0.00008 -0.00047 0.00018 -0.00029 2.02875 R9 2.02993 0.00011 0.00101 -0.00050 0.00051 2.03044 R10 2.48658 0.00083 0.00078 0.00062 0.00131 2.48789 R11 2.03123 0.00006 0.00047 -0.00008 0.00039 2.03162 R12 2.02791 0.00009 0.00028 0.00001 0.00029 2.02820 R13 2.85333 -0.00015 0.00064 -0.00063 0.00013 2.85346 R14 2.03132 0.00006 -0.00031 0.00043 0.00011 2.03144 R15 2.04938 -0.00010 -0.00087 0.00076 -0.00010 2.04928 R16 2.05363 0.00023 0.00142 -0.00063 0.00079 2.05442 A1 1.95451 -0.00012 -0.00282 0.00002 -0.00247 1.95204 A2 1.90364 -0.00008 -0.00023 0.00203 0.00168 1.90532 A3 1.92688 -0.00003 -0.00058 -0.00135 -0.00199 1.92489 A4 1.88956 0.00014 0.00200 0.00045 0.00234 1.89190 A5 1.90553 0.00008 0.00145 -0.00138 -0.00003 1.90550 A6 1.88195 0.00001 0.00032 0.00029 0.00066 1.88261 A7 2.18600 -0.00001 -0.00535 0.00069 -0.00464 2.18136 A8 2.01114 -0.00006 0.00309 -0.00137 0.00172 2.01286 A9 2.08605 0.00007 0.00221 0.00068 0.00289 2.08895 A10 1.03456 0.00008 0.01267 0.01075 0.02346 1.05802 A11 2.12170 0.00003 0.00401 0.00085 0.00475 2.12645 A12 2.13183 -0.00027 -0.00430 -0.00100 -0.00522 2.12661 A13 2.37399 0.00018 0.00469 -0.00231 0.00217 2.37616 A14 1.39538 -0.00047 -0.01860 -0.00988 -0.02846 1.36692 A15 2.02964 0.00024 0.00030 0.00015 0.00048 2.03012 A16 0.51021 0.00007 -0.02582 0.00326 -0.02192 0.48829 A17 2.15377 0.00102 0.02291 0.00650 0.02860 2.18237 A18 1.94871 -0.00069 0.00083 -0.00961 -0.00859 1.94012 A19 2.11663 0.00074 0.00341 0.00098 0.00534 2.12197 A20 2.13447 -0.00044 0.00104 -0.00118 -0.00075 2.13372 A21 2.03208 -0.00030 -0.00442 0.00020 -0.00459 2.02749 A22 2.15945 -0.00004 0.00158 0.00221 0.00283 2.16228 A23 2.09958 0.00003 -0.00095 -0.00051 -0.00099 2.09859 A24 2.02406 0.00002 -0.00048 -0.00177 -0.00178 2.02227 A25 1.95865 -0.00031 0.00053 -0.00227 -0.00124 1.95742 A26 1.90475 0.00010 0.00156 0.00089 0.00218 1.90693 A27 1.89568 0.00016 0.00240 -0.00144 0.00094 1.89662 A28 1.91238 -0.00001 -0.00040 0.00030 -0.00028 1.91209 A29 1.91499 0.00013 -0.00374 0.00214 -0.00172 1.91327 A30 1.87546 -0.00004 -0.00033 0.00048 0.00020 1.87566 D1 2.09953 -0.00006 -0.02745 -0.01709 -0.04448 2.05504 D2 -1.04119 -0.00004 -0.02426 -0.01345 -0.03771 -1.07889 D3 -2.09253 -0.00002 -0.02689 -0.01517 -0.04200 -2.13454 D4 1.04994 0.00000 -0.02371 -0.01154 -0.03523 1.01471 D5 -0.02769 -0.00007 -0.02694 -0.01438 -0.04135 -0.06904 D6 3.11478 -0.00005 -0.02376 -0.01075 -0.03458 3.08020 D7 -1.19610 -0.00007 -0.00867 0.00475 -0.00407 -1.20017 D8 2.96386 0.00008 -0.00960 0.00525 -0.00441 2.95945 D9 0.92417 -0.00001 -0.01140 0.00500 -0.00639 0.91778 D10 2.98774 0.00001 -0.00797 0.00192 -0.00618 2.98156 D11 0.86451 0.00016 -0.00891 0.00242 -0.00652 0.85799 D12 -1.17518 0.00007 -0.01070 0.00216 -0.00849 -1.18367 D13 0.94330 -0.00013 -0.01027 0.00209 -0.00826 0.93504 D14 -1.17993 0.00003 -0.01121 0.00259 -0.00860 -1.18853 D15 3.06357 -0.00007 -0.01300 0.00233 -0.01058 3.05299 D16 -0.90410 0.00014 0.00916 0.00534 0.01451 -0.88958 D17 -3.14019 -0.00009 0.00051 0.00497 0.00536 -3.13484 D18 0.00653 -0.00022 -0.00130 0.00316 0.00180 0.00834 D19 2.23658 0.00013 0.00585 0.00156 0.00746 2.24404 D20 0.00049 -0.00011 -0.00280 0.00119 -0.00169 -0.00121 D21 -3.13597 -0.00024 -0.00461 -0.00062 -0.00525 -3.14122 D22 -0.61681 0.00027 0.00001 0.00392 0.00447 -0.61234 D23 1.04913 0.00009 -0.04339 -0.00367 -0.04736 1.00177 D24 -2.67434 -0.00001 -0.01279 -0.00937 -0.02219 -2.69654 D25 1.21808 0.00033 0.01600 0.01577 0.03227 1.25035 D26 2.88402 0.00015 -0.02741 0.00817 -0.01956 2.86446 D27 -0.83945 0.00006 0.00319 0.00247 0.00561 -0.83384 D28 -3.01169 0.00024 -0.00176 0.00456 0.00329 -3.00840 D29 -1.34575 0.00006 -0.04517 -0.00304 -0.04854 -1.39429 D30 1.21396 -0.00004 -0.01457 -0.00873 -0.02337 1.19059 D31 1.80372 0.00054 0.03801 0.01114 0.04919 1.85292 D32 -1.32278 0.00058 0.02717 0.01654 0.04378 -1.27900 D33 -0.00283 -0.00033 0.00277 -0.00121 0.00177 -0.00106 D34 -3.12933 -0.00029 -0.00807 0.00419 -0.00365 -3.13297 D35 3.13666 -0.00010 0.01050 -0.00522 0.00528 -3.14125 D36 0.01015 -0.00006 -0.00034 0.00018 -0.00013 0.01002 D37 -2.02975 0.00008 -0.03534 0.00089 -0.03418 -2.06393 D38 0.08911 -0.00002 -0.03328 0.00072 -0.03244 0.05667 D39 2.14426 0.00000 -0.03614 0.00275 -0.03337 2.11088 D40 1.09735 0.00004 -0.02495 -0.00428 -0.02898 1.06837 D41 -3.06698 -0.00005 -0.02289 -0.00445 -0.02723 -3.09421 D42 -1.01183 -0.00004 -0.02575 -0.00243 -0.02817 -1.04000 Item Value Threshold Converged? Maximum Force 0.001025 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.095874 0.001800 NO RMS Displacement 0.023949 0.001200 NO Predicted change in Energy=-5.319046D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701259 0.875020 -0.514707 2 6 0 1.651709 0.245248 0.472720 3 6 0 2.317641 -0.872267 0.271765 4 6 0 -2.457678 -0.789815 -0.476167 5 6 0 -1.376086 -0.415432 0.174413 6 6 0 -0.744933 0.950025 0.043165 7 1 0 1.035723 1.884838 -0.737682 8 1 0 1.764610 0.773367 1.404846 9 1 0 -0.881332 -1.098734 0.840686 10 1 0 -1.349360 1.567843 -0.611784 11 1 0 -0.717980 1.434789 1.015881 12 1 0 0.696498 0.314108 -1.441774 13 1 0 2.978056 -1.279228 1.013912 14 1 0 2.231354 -1.426692 -0.644554 15 1 0 -2.965014 -0.126829 -1.153567 16 1 0 -2.884562 -1.767978 -0.362646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508304 0.000000 3 C 2.506839 1.316316 0.000000 4 C 3.571000 4.342673 4.834240 0.000000 5 C 2.540770 3.113363 3.723143 1.316533 0.000000 6 C 1.551875 2.534782 3.571045 2.496046 1.509984 7 H 1.086884 2.129029 3.203736 4.407495 3.455428 8 H 2.196755 1.077272 2.073120 4.879494 3.576476 9 H 2.870085 2.891018 3.257052 2.077114 1.074990 10 H 2.166671 3.454247 4.492404 2.608700 2.133589 11 H 2.161083 2.706558 3.884740 3.193998 2.136467 12 H 1.083558 2.140668 2.640418 3.478487 2.727617 13 H 3.487301 2.091916 1.073568 5.657479 4.517682 14 H 2.766935 2.092767 1.074464 4.735081 3.834967 15 H 3.854011 4.908909 5.522109 1.075086 2.090817 16 H 4.457204 5.032760 5.316736 1.073275 2.096023 6 7 8 9 10 6 C 0.000000 7 H 2.157390 0.000000 8 H 2.860627 2.521323 0.000000 9 H 2.202739 3.881758 3.289992 0.000000 10 H 1.084431 2.409348 3.794048 3.072353 0.000000 11 H 1.087152 2.520515 2.598466 2.544822 1.750896 12 H 2.164984 1.754426 3.074903 3.113727 2.538951 13 H 4.446635 4.105125 2.416283 3.867488 5.429109 14 H 3.870403 3.521993 3.042721 3.464435 4.667957 15 H 2.742361 4.497295 5.452079 3.043579 2.403285 16 H 3.482849 5.371438 5.585450 2.430807 3.680573 11 12 13 14 15 11 H 0.000000 12 H 3.049056 0.000000 13 H 4.585474 3.711418 0.000000 14 H 4.432120 2.453921 1.824779 0.000000 15 H 3.492037 3.699211 6.430091 5.380611 0.000000 16 H 4.105135 4.280607 6.041860 5.135031 1.823568 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 0.651973 0.904213 -0.488151 2 6 0 1.701497 0.141593 0.281194 3 6 0 2.288535 -0.961257 -0.133288 4 6 0 -2.536890 -0.675995 -0.194656 5 6 0 -1.362868 -0.405817 0.336320 6 6 0 -0.700970 0.949776 0.270654 7 1 0 0.993424 1.924509 -0.642175 8 1 0 1.960950 0.555694 1.241256 9 1 0 -0.810177 -1.173361 0.847212 10 1 0 -1.363328 1.653676 -0.221074 11 1 0 -0.522837 1.318250 1.277825 12 1 0 0.498940 0.454312 -1.461942 13 1 0 3.026625 -1.467207 0.459826 14 1 0 2.056515 -1.403958 -1.084422 15 1 0 -3.104363 0.072968 -0.716996 16 1 0 -2.983406 -1.649961 -0.131945 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0547173 1.9186168 1.6585950 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5948446286 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692590978 A.U. after 11 cycles Convg = 0.1877D-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 0.000101994 0.000009358 -0.000279602 2 6 0.000085959 -0.000363862 0.000074557 3 6 0.000181364 -0.000360485 0.000289646 4 6 -0.000006936 0.000191473 -0.000230683 5 6 -0.000285373 0.001032865 -0.000379591 6 6 -0.000553460 -0.000093737 0.000426736 7 1 0.000130032 -0.000090223 0.000150610 8 1 0.000013173 -0.000002440 -0.000024471 9 1 0.000073370 -0.000071478 -0.000164475 10 1 0.000038021 -0.000085814 -0.000036716 11 1 -0.000007334 0.000120754 -0.000078644 12 1 0.000047301 0.000056434 -0.000076974 13 1 0.000068144 0.000118631 -0.000076906 14 1 -0.000140114 0.000068878 -0.000007630 15 1 -0.000376830 -0.000198187 0.000266590 16 1 0.000630689 -0.000332169 0.000147553 ------------------------------------------------------------------- Cartesian Forces: Max 0.001032865 RMS 0.000262991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000757500 RMS 0.000181011 Search for a local minimum. Step number 19 out of a maximum of 98 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 16 17 18 19 DE= -8.37D-05 DEPred=-5.32D-05 R= 1.57D+00 SS= 1.41D+00 RLast= 1.78D-01 DXNew= 4.7424D+00 5.3262D-01 Trust test= 1.57D+00 RLast= 1.78D-01 DXMaxT set to 2.82D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00133 0.00179 0.00324 0.01215 0.01659 Eigenvalues --- 0.02003 0.02341 0.02431 0.03129 0.03630 Eigenvalues --- 0.03875 0.05129 0.05511 0.06684 0.07450 Eigenvalues --- 0.08341 0.08817 0.09293 0.10236 0.11855 Eigenvalues --- 0.12157 0.12561 0.13708 0.15301 0.16007 Eigenvalues --- 0.16165 0.18659 0.26761 0.30053 0.31187 Eigenvalues --- 0.35368 0.35475 0.35663 0.35826 0.36515 Eigenvalues --- 0.36577 0.36649 0.36762 0.36816 0.37030 Eigenvalues --- 0.61361 0.67676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-9.40846059D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.72548 -0.82040 -0.17488 0.28881 -0.01902 Iteration 1 RMS(Cart)= 0.01364256 RMS(Int)= 0.00014273 Iteration 2 RMS(Cart)= 0.00010071 RMS(Int)= 0.00011000 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85028 0.00014 0.00290 -0.00091 0.00206 2.85234 R2 2.93262 0.00053 -0.00155 0.00179 0.00013 2.93275 R3 2.05391 -0.00007 -0.00046 -0.00005 -0.00051 2.05340 R4 2.04763 0.00004 0.00015 0.00011 0.00026 2.04789 R5 2.48748 -0.00014 0.00097 -0.00081 0.00012 2.48760 R6 2.03575 -0.00002 -0.00031 0.00019 -0.00012 2.03563 R7 9.13539 0.00008 -0.02026 -0.01334 -0.03357 9.10181 R8 2.02875 -0.00006 -0.00033 -0.00006 -0.00039 2.02836 R9 2.03044 -0.00002 0.00035 0.00004 0.00038 2.03083 R10 2.48789 -0.00025 0.00051 -0.00070 -0.00017 2.48772 R11 2.03162 -0.00011 0.00007 -0.00012 -0.00004 2.03158 R12 2.02820 0.00007 0.00037 -0.00002 0.00035 2.02855 R13 2.85346 -0.00023 -0.00044 -0.00075 -0.00124 2.85222 R14 2.03144 -0.00002 0.00028 -0.00029 -0.00001 2.03143 R15 2.04928 -0.00005 -0.00013 0.00003 -0.00011 2.04917 R16 2.05442 -0.00002 0.00050 -0.00031 0.00019 2.05461 A1 1.95204 0.00021 -0.00066 0.00055 -0.00028 1.95175 A2 1.90532 -0.00017 0.00043 -0.00177 -0.00130 1.90402 A3 1.92489 -0.00007 -0.00179 0.00105 -0.00068 1.92421 A4 1.89190 0.00002 0.00165 -0.00006 0.00162 1.89352 A5 1.90550 -0.00001 -0.00015 0.00058 0.00048 1.90598 A6 1.88261 0.00002 0.00064 -0.00041 0.00021 1.88282 A7 2.18136 0.00022 -0.00332 0.00059 -0.00276 2.17860 A8 2.01286 -0.00011 0.00125 0.00004 0.00131 2.01417 A9 2.08895 -0.00011 0.00204 -0.00060 0.00146 2.09040 A10 1.05802 -0.00005 0.00809 0.00250 0.01080 1.06881 A11 2.12645 -0.00003 0.00327 -0.00126 0.00213 2.12858 A12 2.12661 -0.00004 -0.00405 0.00071 -0.00341 2.12320 A13 2.37616 0.00015 -0.00041 -0.00080 -0.00126 2.37489 A14 1.36692 -0.00009 -0.01189 0.00011 -0.01183 1.35508 A15 2.03012 0.00007 0.00079 0.00055 0.00128 2.03140 A16 0.48829 0.00022 -0.00489 -0.00067 -0.00514 0.48315 A17 2.18237 0.00056 0.01672 0.00470 0.02175 2.20412 A18 1.94012 -0.00076 -0.00957 -0.00467 -0.01431 1.92580 A19 2.12197 0.00033 0.00550 -0.00140 0.00383 2.12580 A20 2.13372 -0.00050 -0.00247 -0.00054 -0.00298 2.13075 A21 2.02749 0.00017 -0.00303 0.00194 -0.00086 2.02663 A22 2.16228 0.00022 0.00378 0.00174 0.00575 2.16803 A23 2.09859 -0.00014 -0.00217 -0.00109 -0.00334 2.09526 A24 2.02227 -0.00007 -0.00170 -0.00065 -0.00242 2.01985 A25 1.95742 -0.00024 -0.00254 -0.00099 -0.00358 1.95384 A26 1.90693 0.00000 0.00128 -0.00011 0.00129 1.90821 A27 1.89662 0.00009 0.00042 0.00040 0.00072 1.89734 A28 1.91209 0.00008 0.00082 0.00057 0.00139 1.91349 A29 1.91327 0.00012 -0.00045 0.00027 -0.00014 1.91312 A30 1.87566 -0.00004 0.00059 -0.00011 0.00048 1.87614 D1 2.05504 0.00003 -0.01104 -0.00383 -0.01484 2.04021 D2 -1.07889 0.00000 -0.00910 -0.00672 -0.01581 -1.09470 D3 -2.13454 0.00007 -0.00912 -0.00473 -0.01385 -2.14839 D4 1.01471 0.00004 -0.00718 -0.00762 -0.01482 0.99989 D5 -0.06904 -0.00005 -0.00913 -0.00568 -0.01478 -0.08383 D6 3.08020 -0.00008 -0.00719 -0.00857 -0.01576 3.06444 D7 -1.20017 -0.00003 0.00084 0.00795 0.00879 -1.19138 D8 2.95945 0.00003 0.00058 0.00795 0.00850 2.96795 D9 0.91778 0.00003 -0.00107 0.00792 0.00681 0.92459 D10 2.98156 0.00005 -0.00038 0.00986 0.00952 2.99108 D11 0.85799 0.00011 -0.00063 0.00986 0.00923 0.86722 D12 -1.18367 0.00010 -0.00229 0.00983 0.00753 -1.17614 D13 0.93504 0.00001 -0.00199 0.01005 0.00808 0.94312 D14 -1.18853 0.00008 -0.00224 0.01006 0.00779 -1.18074 D15 3.05299 0.00007 -0.00389 0.01003 0.00609 3.05909 D16 -0.88958 0.00008 0.00261 -0.00329 -0.00077 -0.89036 D17 -3.13484 -0.00008 0.00091 -0.00348 -0.00260 -3.13744 D18 0.00834 -0.00009 -0.00241 -0.00085 -0.00324 0.00509 D19 2.24404 0.00011 0.00059 -0.00028 0.00024 2.24429 D20 -0.00121 -0.00005 -0.00112 -0.00047 -0.00159 -0.00280 D21 -3.14122 -0.00006 -0.00444 0.00216 -0.00223 3.13973 D22 -0.61234 0.00027 0.01206 0.00937 0.02134 -0.59100 D23 1.00177 0.00011 -0.01154 -0.00288 -0.01433 0.98744 D24 -2.69654 0.00004 -0.00446 0.00107 -0.00359 -2.70013 D25 1.25035 0.00013 0.02472 0.01003 0.03469 1.28504 D26 2.86446 -0.00003 0.00113 -0.00222 -0.00099 2.86348 D27 -0.83384 -0.00009 0.00820 0.00173 0.00976 -0.82409 D28 -3.00840 0.00018 0.01310 0.01074 0.02380 -2.98461 D29 -1.39429 0.00002 -0.01049 -0.00151 -0.01188 -1.40617 D30 1.19059 -0.00005 -0.00342 0.00243 -0.00113 1.18945 D31 1.85292 0.00034 0.02235 0.01109 0.03334 1.88625 D32 -1.27900 0.00046 0.02401 0.01089 0.03470 -1.24430 D33 -0.00106 -0.00028 -0.00473 -0.00138 -0.00613 -0.00719 D34 -3.13297 -0.00016 -0.00308 -0.00158 -0.00477 -3.13774 D35 -3.14125 -0.00017 -0.00229 -0.00001 -0.00202 3.13991 D36 0.01002 -0.00005 -0.00063 -0.00021 -0.00066 0.00936 D37 -2.06393 0.00013 -0.01099 -0.00759 -0.01881 -2.08274 D38 0.05667 0.00003 -0.01049 -0.00799 -0.01859 0.03808 D39 2.11088 0.00010 -0.00953 -0.00762 -0.01728 2.09361 D40 1.06837 0.00002 -0.01260 -0.00740 -0.02012 1.04824 D41 -3.09421 -0.00009 -0.01210 -0.00780 -0.01991 -3.11412 D42 -1.04000 -0.00002 -0.01114 -0.00744 -0.01859 -1.05859 Item Value Threshold Converged? Maximum Force 0.000758 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.050120 0.001800 NO RMS Displacement 0.013649 0.001200 NO Predicted change in Energy=-2.337182D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705148 0.883266 -0.513548 2 6 0 1.650300 0.246831 0.476353 3 6 0 2.303497 -0.878281 0.275563 4 6 0 -2.453919 -0.795392 -0.471788 5 6 0 -1.367159 -0.413607 0.165563 6 6 0 -0.744219 0.955113 0.036643 7 1 0 1.042731 1.893543 -0.728277 8 1 0 1.770410 0.776329 1.406720 9 1 0 -0.859054 -1.097742 0.820833 10 1 0 -1.348068 1.569735 -0.621745 11 1 0 -0.724315 1.440151 1.009505 12 1 0 0.706162 0.327386 -1.443816 13 1 0 2.962831 -1.292105 1.014570 14 1 0 2.204832 -1.431914 -0.640225 15 1 0 -2.982189 -0.135734 -1.136275 16 1 0 -2.867083 -1.779315 -0.355570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509392 0.000000 3 C 2.506086 1.316382 0.000000 4 C 3.577616 4.339333 4.816473 0.000000 5 C 2.537228 3.104485 3.701586 1.316443 0.000000 6 C 1.551945 2.535493 3.564686 2.499168 1.509327 7 H 1.086615 2.128834 3.206281 4.418452 3.453905 8 H 2.198555 1.077208 2.073990 4.883037 3.577815 9 H 2.855116 2.867647 3.216708 2.075061 1.074984 10 H 2.167635 3.456314 4.486856 2.615189 2.133978 11 H 2.161752 2.710546 3.883484 3.191146 2.135862 12 H 1.083698 2.141246 2.638442 3.491644 2.727239 13 H 3.487767 2.093022 1.073361 5.638897 4.499043 14 H 2.761368 2.091037 1.074667 4.705049 3.800705 15 H 3.875900 4.920049 5.521154 1.075064 2.092921 16 H 4.458153 5.020370 5.286312 1.073460 2.094400 6 7 8 9 10 6 C 0.000000 7 H 2.158458 0.000000 8 H 2.869221 2.517120 0.000000 9 H 2.200535 3.868374 3.281689 0.000000 10 H 1.084375 2.414979 3.803823 3.071742 0.000000 11 H 1.087253 2.519504 2.611913 2.548461 1.751238 12 H 2.165503 1.754458 3.075666 3.099924 2.537537 13 H 4.443934 4.107634 2.419518 3.831725 5.426924 14 H 3.853951 3.523762 3.042210 3.410829 4.651165 15 H 2.752125 4.525970 5.466798 3.043589 2.417377 16 H 3.483889 5.377309 5.580621 2.425005 3.687057 11 12 13 14 15 11 H 0.000000 12 H 3.050130 0.000000 13 H 4.589149 3.709308 0.000000 14 H 4.421568 2.446815 1.825501 0.000000 15 H 3.490814 3.730013 6.427020 5.369482 0.000000 16 H 4.101201 4.288421 6.008540 5.091762 1.823215 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 0.656492 0.911440 -0.486219 2 6 0 1.701086 0.139782 0.282957 3 6 0 2.273270 -0.970464 -0.132761 4 6 0 -2.534080 -0.679418 -0.188304 5 6 0 -1.355318 -0.402585 0.328325 6 6 0 -0.699565 0.955475 0.267242 7 1 0 1.003171 1.930940 -0.631701 8 1 0 1.969449 0.553701 1.240574 9 1 0 -0.791102 -1.171345 0.824570 10 1 0 -1.361856 1.658029 -0.226374 11 1 0 -0.526401 1.322845 1.275792 12 1 0 0.506923 0.468226 -1.463763 13 1 0 3.009867 -1.484497 0.454859 14 1 0 2.027125 -1.410595 -1.081765 15 1 0 -3.120534 0.066633 -0.693518 16 1 0 -2.967964 -1.659313 -0.126117 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0101949 1.9305613 1.6625710 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6906394339 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692637337 A.U. after 10 cycles Convg = 0.6451D-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 0.000426635 -0.000062185 0.000193648 2 6 -0.000002419 -0.000227521 -0.000351888 3 6 -0.000105662 -0.000256124 -0.000063657 4 6 -0.000379798 0.000247287 -0.000064154 5 6 -0.000360228 0.000459011 -0.000114884 6 6 -0.000633259 -0.000138621 0.000326944 7 1 0.000019601 0.000070213 0.000024086 8 1 -0.000002117 0.000015271 -0.000047841 9 1 0.000152632 -0.000043679 -0.000144769 10 1 0.000044379 -0.000027523 -0.000068501 11 1 0.000080281 0.000093701 -0.000134895 12 1 -0.000026020 0.000086099 0.000050343 13 1 0.000037598 0.000074817 0.000072966 14 1 0.000195180 -0.000007365 0.000139681 15 1 0.000004307 -0.000082336 0.000098303 16 1 0.000548888 -0.000201046 0.000084618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633259 RMS 0.000209735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000559094 RMS 0.000136460 Search for a local minimum. Step number 20 out of a maximum of 98 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 17 18 19 20 DE= -4.64D-05 DEPred=-2.34D-05 R= 1.98D+00 SS= 1.41D+00 RLast= 1.07D-01 DXNew= 4.7424D+00 3.2024D-01 Trust test= 1.98D+00 RLast= 1.07D-01 DXMaxT set to 2.82D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00140 0.00187 0.00281 0.01178 0.01603 Eigenvalues --- 0.02004 0.02301 0.02330 0.03181 0.03466 Eigenvalues --- 0.03842 0.05084 0.05527 0.06385 0.06854 Eigenvalues --- 0.08234 0.08974 0.09204 0.10238 0.11507 Eigenvalues --- 0.12225 0.12525 0.13725 0.15353 0.16010 Eigenvalues --- 0.16168 0.17974 0.26498 0.30273 0.31225 Eigenvalues --- 0.35393 0.35482 0.35685 0.35862 0.36521 Eigenvalues --- 0.36582 0.36677 0.36810 0.36869 0.37093 Eigenvalues --- 0.61355 0.67993 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.92034501D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.87353 -0.83666 -0.69674 0.83282 -0.17295 Iteration 1 RMS(Cart)= 0.00895407 RMS(Int)= 0.00017167 Iteration 2 RMS(Cart)= 0.00004177 RMS(Int)= 0.00016769 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016769 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85234 -0.00015 0.00131 -0.00068 0.00083 2.85316 R2 2.93275 0.00045 0.00219 -0.00061 0.00157 2.93432 R3 2.05340 0.00007 0.00004 0.00005 0.00009 2.05349 R4 2.04789 -0.00009 -0.00012 -0.00003 -0.00016 2.04774 R5 2.48760 -0.00005 0.00049 -0.00018 0.00038 2.48799 R6 2.03563 -0.00003 -0.00017 0.00012 -0.00005 2.03557 R7 9.10181 0.00012 -0.02175 0.00302 -0.01882 9.08300 R8 2.02836 0.00004 -0.00012 0.00012 0.00000 2.02836 R9 2.03083 -0.00013 -0.00009 -0.00014 -0.00022 2.03060 R10 2.48772 -0.00024 0.00014 -0.00029 -0.00004 2.48768 R11 2.03158 -0.00011 -0.00019 -0.00009 -0.00029 2.03129 R12 2.02855 -0.00002 0.00018 -0.00017 0.00001 2.02856 R13 2.85222 -0.00014 -0.00123 -0.00009 -0.00139 2.85082 R14 2.03143 0.00001 0.00002 0.00010 0.00012 2.03154 R15 2.04917 0.00000 0.00014 -0.00020 -0.00006 2.04911 R16 2.05461 -0.00008 -0.00027 0.00014 -0.00013 2.05448 A1 1.95175 0.00022 0.00146 0.00017 0.00140 1.95316 A2 1.90402 -0.00002 -0.00140 0.00069 -0.00067 1.90335 A3 1.92421 -0.00009 -0.00093 0.00082 -0.00002 1.92419 A4 1.89352 -0.00006 0.00081 -0.00096 -0.00006 1.89346 A5 1.90598 -0.00009 0.00015 -0.00088 -0.00068 1.90530 A6 1.88282 0.00003 -0.00012 0.00014 -0.00001 1.88281 A7 2.17860 0.00031 0.00038 0.00108 0.00151 2.18011 A8 2.01417 -0.00018 -0.00051 -0.00042 -0.00095 2.01322 A9 2.09040 -0.00013 0.00014 -0.00066 -0.00055 2.08985 A10 1.06881 -0.00009 0.00352 -0.00009 0.00341 1.07222 A11 2.12858 -0.00002 0.00046 -0.00087 -0.00031 2.12827 A12 2.12320 0.00012 -0.00108 0.00121 0.00003 2.12323 A13 2.37489 0.00004 -0.00241 0.00094 -0.00135 2.37354 A14 1.35508 0.00016 -0.00227 0.00069 -0.00153 1.35355 A15 2.03140 -0.00009 0.00063 -0.00034 0.00028 2.03168 A16 0.48315 0.00020 0.00414 -0.00305 0.00098 0.48413 A17 2.20412 0.00022 0.01013 0.00252 0.01313 2.21725 A18 1.92580 -0.00056 -0.01179 -0.00240 -0.01433 1.91148 A19 2.12580 0.00011 0.00188 0.00103 0.00231 2.12811 A20 2.13075 -0.00038 -0.00260 -0.00131 -0.00352 2.12722 A21 2.02663 0.00027 0.00070 0.00029 0.00122 2.02785 A22 2.16803 0.00017 0.00443 0.00013 0.00517 2.17320 A23 2.09526 -0.00004 -0.00229 0.00010 -0.00250 2.09276 A24 2.01985 -0.00013 -0.00217 -0.00024 -0.00273 2.01711 A25 1.95384 -0.00015 -0.00270 -0.00022 -0.00323 1.95061 A26 1.90821 -0.00004 0.00079 -0.00146 -0.00043 1.90778 A27 1.89734 -0.00001 0.00012 -0.00055 -0.00049 1.89685 A28 1.91349 0.00009 0.00037 0.00115 0.00158 1.91507 A29 1.91312 0.00011 0.00127 0.00067 0.00205 1.91518 A30 1.87614 -0.00001 0.00026 0.00043 0.00065 1.87678 D1 2.04021 -0.00004 -0.00223 -0.00188 -0.00416 2.03605 D2 -1.09470 -0.00002 -0.00475 -0.00165 -0.00643 -1.10113 D3 -2.14839 0.00001 -0.00123 -0.00252 -0.00379 -2.15218 D4 0.99989 0.00003 -0.00374 -0.00229 -0.00607 0.99382 D5 -0.08383 -0.00001 -0.00278 -0.00145 -0.00422 -0.08805 D6 3.06444 0.00000 -0.00529 -0.00122 -0.00650 3.05795 D7 -1.19138 0.00008 0.01129 -0.00137 0.00994 -1.18144 D8 2.96795 0.00008 0.01206 -0.00167 0.01037 2.97832 D9 0.92459 0.00012 0.01123 -0.00105 0.01012 0.93471 D10 2.99108 0.00000 0.01160 -0.00170 0.00994 3.00102 D11 0.86722 0.00000 0.01237 -0.00200 0.01037 0.87760 D12 -1.17614 0.00004 0.01154 -0.00138 0.01012 -1.16602 D13 0.94312 0.00005 0.01119 -0.00083 0.01037 0.95349 D14 -1.18074 0.00005 0.01196 -0.00113 0.01080 -1.16993 D15 3.05909 0.00009 0.01113 -0.00051 0.01055 3.06964 D16 -0.89036 0.00003 -0.00455 0.00057 -0.00408 -0.89444 D17 -3.13744 0.00001 -0.00311 -0.00070 -0.00376 -3.14120 D18 0.00509 0.00005 -0.00269 0.00017 -0.00250 0.00259 D19 2.24429 0.00001 -0.00194 0.00033 -0.00172 2.24257 D20 -0.00280 0.00000 -0.00050 -0.00094 -0.00139 -0.00419 D21 3.13973 0.00004 -0.00008 -0.00006 -0.00014 3.13960 D22 -0.59100 0.00011 0.01827 -0.00032 0.01762 -0.57338 D23 0.98744 0.00009 0.00337 -0.00497 -0.00139 0.98605 D24 -2.70013 -0.00001 0.00186 -0.00431 -0.00243 -2.70256 D25 1.28504 -0.00002 0.02285 -0.00191 0.02061 1.30565 D26 2.86348 -0.00003 0.00795 -0.00655 0.00160 2.86508 D27 -0.82409 -0.00014 0.00643 -0.00590 0.00056 -0.82353 D28 -2.98461 0.00003 0.02086 -0.00145 0.01909 -2.96551 D29 -1.40617 0.00001 0.00596 -0.00609 0.00008 -1.40608 D30 1.18945 -0.00009 0.00445 -0.00543 -0.00096 1.18849 D31 1.88625 0.00020 0.01494 0.00478 0.01966 1.90592 D32 -1.24430 0.00030 0.01921 0.00654 0.02562 -1.21868 D33 -0.00719 -0.00007 -0.00554 0.00127 -0.00440 -0.01160 D34 -3.13774 0.00003 -0.00127 0.00302 0.00156 -3.13619 D35 3.13991 -0.00011 -0.00509 -0.00226 -0.00731 3.13260 D36 0.00936 -0.00001 -0.00081 -0.00051 -0.00135 0.00801 D37 -2.08274 0.00009 -0.00482 -0.00403 -0.00913 -2.09187 D38 0.03808 0.00001 -0.00536 -0.00523 -0.01073 0.02735 D39 2.09361 0.00012 -0.00408 -0.00364 -0.00779 2.08582 D40 1.04824 0.00000 -0.00891 -0.00571 -0.01485 1.03339 D41 -3.11412 -0.00008 -0.00945 -0.00691 -0.01646 -3.13058 D42 -1.05859 0.00003 -0.00817 -0.00532 -0.01352 -1.07211 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.030447 0.001800 NO RMS Displacement 0.008956 0.001200 NO Predicted change in Energy=-1.012083D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706559 0.888153 -0.511702 2 6 0 1.647417 0.243554 0.477673 3 6 0 2.296158 -0.884188 0.275857 4 6 0 -2.451728 -0.799150 -0.467733 5 6 0 -1.363931 -0.408873 0.162625 6 6 0 -0.745778 0.961121 0.032825 7 1 0 1.047908 1.898709 -0.719275 8 1 0 1.769946 0.771243 1.408718 9 1 0 -0.846062 -1.092067 0.811302 10 1 0 -1.347148 1.572605 -0.630683 11 1 0 -0.729494 1.449949 1.003778 12 1 0 0.709280 0.337803 -1.445153 13 1 0 2.954623 -1.300488 1.014250 14 1 0 2.195281 -1.436569 -0.640306 15 1 0 -2.992153 -0.144888 -1.127519 16 1 0 -2.850971 -1.788649 -0.350149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509830 0.000000 3 C 2.507642 1.316585 0.000000 4 C 3.581019 4.334053 4.806515 0.000000 5 C 2.534546 3.097279 3.692560 1.316423 0.000000 6 C 1.552777 2.537750 3.566175 2.501875 1.508591 7 H 1.086660 2.128764 3.208260 4.425966 3.452485 8 H 2.198289 1.077179 2.073820 4.879522 3.573039 9 H 2.842929 2.848268 3.194286 2.073619 1.075046 10 H 2.168027 3.458649 4.486795 2.621425 2.134450 11 H 2.162069 2.716962 3.890069 3.192159 2.136649 12 H 1.083615 2.141552 2.640705 3.498569 2.727761 13 H 3.488907 2.093028 1.073362 5.628165 4.491119 14 H 2.763542 2.091135 1.074549 4.693696 3.790626 15 H 3.889328 4.924748 5.521075 1.074912 2.094103 16 H 4.455041 5.005061 5.263352 1.073466 2.092369 6 7 8 9 10 6 C 0.000000 7 H 2.159175 0.000000 8 H 2.873674 2.514135 0.000000 9 H 2.198105 3.856752 3.266853 0.000000 10 H 1.084344 2.418778 3.810199 3.070975 0.000000 11 H 1.087183 2.515841 2.621415 2.551956 1.751572 12 H 2.165673 1.754422 3.075299 3.091150 2.533178 13 H 4.446464 4.107984 2.418912 3.811802 5.428232 14 H 3.853810 3.528000 3.042013 3.387568 4.648013 15 H 2.759684 4.545883 5.472603 3.043334 2.429541 16 H 3.484214 5.379045 5.567723 2.419474 3.692995 11 12 13 14 15 11 H 0.000000 12 H 3.050279 0.000000 13 H 4.597578 3.711365 0.000000 14 H 4.425981 2.450383 1.825562 0.000000 15 H 3.493646 3.746263 6.425475 5.367987 0.000000 16 H 4.101500 4.289082 5.983712 5.066835 1.823784 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 0.658179 0.916081 -0.484530 2 6 0 1.698732 0.137353 0.283856 3 6 0 2.266947 -0.974981 -0.132368 4 6 0 -2.530569 -0.685708 -0.184759 5 6 0 -1.351511 -0.398752 0.325583 6 6 0 -0.701482 0.961220 0.264071 7 1 0 1.008877 1.935130 -0.623740 8 1 0 1.969354 0.549726 1.241471 9 1 0 -0.777920 -1.165566 0.814166 10 1 0 -1.362683 1.660641 -0.235353 11 1 0 -0.532123 1.333002 1.271574 12 1 0 0.510259 0.478372 -1.464709 13 1 0 3.002918 -1.490758 0.454512 14 1 0 2.018786 -1.414143 -1.081161 15 1 0 -3.129192 0.054236 -0.684327 16 1 0 -2.950051 -1.671921 -0.123546 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9720066 1.9376791 1.6643986 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7187665640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692656085 A.U. after 9 cycles Convg = 0.8395D-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 0.000316016 -0.000125195 0.000200044 2 6 0.000030157 -0.000030453 -0.000308226 3 6 -0.000266915 0.000107576 -0.000138440 4 6 -0.000103654 0.000274059 -0.000056190 5 6 -0.000169914 -0.000112775 0.000042160 6 6 -0.000252241 -0.000041673 0.000075249 7 1 -0.000004437 0.000018312 -0.000002228 8 1 0.000004694 0.000002732 0.000015261 9 1 0.000050829 -0.000005467 -0.000030962 10 1 -0.000001291 0.000012945 -0.000031650 11 1 -0.000000035 -0.000022892 -0.000040663 12 1 -0.000009753 0.000009197 0.000005829 13 1 -0.000060919 0.000009649 0.000105244 14 1 0.000227065 -0.000039835 0.000046255 15 1 0.000038639 0.000015457 0.000043477 16 1 0.000201759 -0.000071637 0.000074841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316016 RMS 0.000119962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000229275 RMS 0.000065074 Search for a local minimum. Step number 21 out of a maximum of 98 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 17 18 19 20 21 DE= -1.87D-05 DEPred=-1.01D-05 R= 1.85D+00 SS= 1.41D+00 RLast= 7.19D-02 DXNew= 4.7424D+00 2.1567D-01 Trust test= 1.85D+00 RLast= 7.19D-02 DXMaxT set to 2.82D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00134 0.00199 0.00263 0.01206 0.01438 Eigenvalues --- 0.01958 0.02250 0.02326 0.03178 0.03445 Eigenvalues --- 0.03876 0.05036 0.05522 0.06097 0.06929 Eigenvalues --- 0.08167 0.08795 0.09119 0.10246 0.11271 Eigenvalues --- 0.12224 0.12430 0.13705 0.14111 0.16007 Eigenvalues --- 0.16175 0.17593 0.26372 0.30234 0.30437 Eigenvalues --- 0.35389 0.35470 0.35672 0.35849 0.36512 Eigenvalues --- 0.36584 0.36669 0.36755 0.36831 0.36900 Eigenvalues --- 0.61276 0.66990 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-8.91245836D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28024 -0.36303 -0.01890 0.17929 -0.07759 Iteration 1 RMS(Cart)= 0.00300692 RMS(Int)= 0.00001096 Iteration 2 RMS(Cart)= 0.00000549 RMS(Int)= 0.00001007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85316 -0.00022 -0.00022 -0.00056 -0.00077 2.85239 R2 2.93432 0.00023 0.00041 0.00032 0.00073 2.93505 R3 2.05349 0.00002 0.00007 0.00001 0.00008 2.05357 R4 2.04774 -0.00001 -0.00005 0.00004 -0.00001 2.04772 R5 2.48799 -0.00015 -0.00008 -0.00005 -0.00012 2.48786 R6 2.03557 0.00002 0.00004 0.00005 0.00009 2.03567 R7 9.08300 -0.00001 -0.00031 0.01081 0.01050 9.09350 R8 2.02836 0.00003 0.00005 0.00005 0.00009 2.02845 R9 2.03060 -0.00004 -0.00010 0.00002 -0.00008 2.03052 R10 2.48768 -0.00017 -0.00013 -0.00007 -0.00020 2.48748 R11 2.03129 -0.00004 -0.00008 0.00000 -0.00008 2.03121 R12 2.02856 0.00000 -0.00005 0.00004 -0.00001 2.02855 R13 2.85082 -0.00007 -0.00025 -0.00024 -0.00049 2.85034 R14 2.03154 0.00001 0.00001 0.00007 0.00008 2.03162 R15 2.04911 0.00003 -0.00002 0.00008 0.00007 2.04918 R16 2.05448 -0.00005 -0.00008 -0.00002 -0.00010 2.05438 A1 1.95316 0.00006 0.00039 0.00044 0.00086 1.95402 A2 1.90335 0.00000 -0.00016 -0.00044 -0.00060 1.90275 A3 1.92419 -0.00002 0.00031 -0.00006 0.00024 1.92443 A4 1.89346 -0.00002 -0.00032 -0.00007 -0.00039 1.89307 A5 1.90530 -0.00002 -0.00019 0.00015 -0.00006 1.90524 A6 1.88281 0.00001 -0.00006 -0.00004 -0.00010 1.88271 A7 2.18011 0.00009 0.00080 0.00026 0.00106 2.18117 A8 2.01322 -0.00004 -0.00037 -0.00012 -0.00049 2.01273 A9 2.08985 -0.00005 -0.00043 -0.00014 -0.00057 2.08928 A10 1.07222 -0.00004 -0.00094 -0.00202 -0.00297 1.06925 A11 2.12827 -0.00002 -0.00057 -0.00020 -0.00079 2.12748 A12 2.12323 0.00012 0.00062 0.00035 0.00097 2.12420 A13 2.37354 -0.00008 -0.00021 0.00031 0.00010 2.37364 A14 1.35355 0.00019 0.00183 0.00247 0.00430 1.35785 A15 2.03168 -0.00010 -0.00005 -0.00015 -0.00019 2.03149 A16 0.48413 0.00002 0.00114 -0.00362 -0.00252 0.48160 A17 2.21725 0.00003 0.00031 0.00210 0.00238 2.21963 A18 1.91148 -0.00017 -0.00183 0.00013 -0.00172 1.90976 A19 2.12811 0.00004 -0.00016 0.00079 0.00065 2.12877 A20 2.12722 -0.00016 -0.00053 -0.00101 -0.00153 2.12569 A21 2.02785 0.00013 0.00069 0.00022 0.00088 2.02873 A22 2.17320 0.00005 0.00063 -0.00056 0.00006 2.17326 A23 2.09276 0.00000 -0.00029 0.00046 0.00017 2.09293 A24 2.01711 -0.00005 -0.00035 0.00011 -0.00025 2.01687 A25 1.95061 0.00000 -0.00041 0.00022 -0.00021 1.95040 A26 1.90778 0.00000 -0.00039 0.00013 -0.00026 1.90751 A27 1.89685 -0.00002 -0.00022 0.00019 -0.00001 1.89684 A28 1.91507 0.00001 0.00038 -0.00029 0.00009 1.91516 A29 1.91518 -0.00001 0.00055 -0.00028 0.00027 1.91545 A30 1.87678 0.00001 0.00011 0.00003 0.00014 1.87692 D1 2.03605 -0.00001 0.00171 0.00155 0.00326 2.03931 D2 -1.10113 0.00001 0.00089 0.00139 0.00228 -1.09886 D3 -2.15218 -0.00001 0.00146 0.00145 0.00292 -2.14927 D4 0.99382 0.00002 0.00064 0.00129 0.00193 0.99575 D5 -0.08805 -0.00001 0.00148 0.00110 0.00258 -0.08548 D6 3.05795 0.00001 0.00066 0.00094 0.00159 3.05954 D7 -1.18144 0.00003 0.00180 -0.00138 0.00042 -1.18102 D8 2.97832 0.00001 0.00187 -0.00124 0.00063 2.97895 D9 0.93471 0.00001 0.00208 -0.00146 0.00062 0.93533 D10 3.00102 0.00001 0.00196 -0.00107 0.00089 3.00191 D11 0.87760 -0.00001 0.00203 -0.00093 0.00110 0.87869 D12 -1.16602 -0.00001 0.00224 -0.00115 0.00109 -1.16493 D13 0.95349 0.00003 0.00232 -0.00106 0.00126 0.95475 D14 -1.16993 0.00000 0.00239 -0.00092 0.00147 -1.16847 D15 3.06964 0.00001 0.00260 -0.00114 0.00146 3.07110 D16 -0.89444 -0.00004 -0.00151 -0.00079 -0.00231 -0.89674 D17 -3.14120 0.00007 -0.00105 -0.00047 -0.00152 3.14047 D18 0.00259 0.00009 -0.00034 0.00045 0.00010 0.00269 D19 2.24257 -0.00006 -0.00065 -0.00062 -0.00128 2.24129 D20 -0.00419 0.00004 -0.00019 -0.00030 -0.00049 -0.00468 D21 3.13960 0.00006 0.00051 0.00061 0.00113 3.14072 D22 -0.57338 -0.00003 0.00213 -0.00007 0.00205 -0.57133 D23 0.98605 0.00001 0.00209 -0.00508 -0.00300 0.98304 D24 -2.70256 0.00001 0.00040 -0.00030 0.00012 -2.70245 D25 1.30565 -0.00008 0.00045 -0.00229 -0.00183 1.30382 D26 2.86508 -0.00004 0.00041 -0.00730 -0.00689 2.85819 D27 -0.82353 -0.00004 -0.00127 -0.00252 -0.00377 -0.82730 D28 -2.96551 -0.00004 0.00227 0.00014 0.00240 -2.96311 D29 -1.40608 -0.00001 0.00223 -0.00487 -0.00265 -1.40874 D30 1.18849 0.00000 0.00054 -0.00009 0.00047 1.18896 D31 1.90592 0.00001 0.00041 0.00280 0.00322 1.90913 D32 -1.21868 0.00002 0.00177 0.00246 0.00425 -1.21443 D33 -0.01160 0.00001 -0.00044 -0.00037 -0.00082 -0.01241 D34 -3.13619 0.00002 0.00092 -0.00072 0.00021 -3.13598 D35 3.13260 -0.00003 -0.00161 0.00053 -0.00110 3.13151 D36 0.00801 -0.00002 -0.00024 0.00019 -0.00007 0.00794 D37 -2.09187 -0.00003 0.00013 -0.00500 -0.00486 -2.09673 D38 0.02735 -0.00001 -0.00038 -0.00490 -0.00527 0.02208 D39 2.08582 0.00000 0.00030 -0.00520 -0.00489 2.08093 D40 1.03339 -0.00004 -0.00118 -0.00467 -0.00584 1.02754 D41 -3.13058 -0.00002 -0.00169 -0.00456 -0.00626 -3.13684 D42 -1.07211 -0.00001 -0.00101 -0.00487 -0.00588 -1.07798 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.012929 0.001800 NO RMS Displacement 0.003008 0.001200 NO Predicted change in Energy=-1.489940D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706941 0.886889 -0.511399 2 6 0 1.646970 0.242154 0.478053 3 6 0 2.298792 -0.883743 0.276294 4 6 0 -2.454845 -0.797473 -0.466351 5 6 0 -1.364876 -0.408855 0.161056 6 6 0 -0.746375 0.960721 0.031500 7 1 0 1.048915 1.897472 -0.718047 8 1 0 1.767184 0.768970 1.409951 9 1 0 -0.844643 -1.093564 0.806303 10 1 0 -1.346543 1.572039 -0.633303 11 1 0 -0.731056 1.450143 1.002108 12 1 0 0.710300 0.337211 -1.445234 13 1 0 2.957390 -1.298146 1.015706 14 1 0 2.202123 -1.435791 -0.640474 15 1 0 -2.997865 -0.142160 -1.122886 16 1 0 -2.852507 -1.787603 -0.348771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509421 0.000000 3 C 2.507905 1.316519 0.000000 4 C 3.582736 4.335621 4.812071 0.000000 5 C 2.534478 3.097664 3.696115 1.316318 0.000000 6 C 1.553164 2.538473 3.568615 2.501594 1.508333 7 H 1.086705 2.128004 3.207189 4.427461 3.452297 8 H 2.197636 1.077229 2.073463 4.878502 3.571668 9 H 2.840061 2.846055 3.194701 2.073660 1.075087 10 H 2.168200 3.459021 4.488508 2.621220 2.134311 11 H 2.162358 2.718249 3.892789 3.190548 2.136579 12 H 1.083608 2.141359 2.641533 3.501980 2.728212 13 H 3.488688 2.092557 1.073411 5.633777 4.494803 14 H 2.765333 2.091601 1.074507 4.703734 3.797438 15 H 3.893385 4.928001 5.528311 1.074869 2.094346 16 H 4.455224 5.004882 5.267214 1.073460 2.091390 6 7 8 9 10 6 C 0.000000 7 H 2.159256 0.000000 8 H 2.873129 2.513523 0.000000 9 H 2.197740 3.854283 3.264210 0.000000 10 H 1.084378 2.418948 3.809869 3.070799 0.000000 11 H 1.087129 2.515419 2.621361 2.553759 1.751643 12 H 2.165966 1.754388 3.074980 3.087780 2.532714 13 H 4.448484 4.106111 2.417642 3.813287 5.429644 14 H 3.858556 3.527966 3.042102 3.390143 4.651895 15 H 2.760101 4.549771 5.472761 3.043567 2.430027 16 H 3.483343 5.379334 5.565134 2.418140 3.692706 11 12 13 14 15 11 H 0.000000 12 H 3.050510 0.000000 13 H 4.599773 3.712146 0.000000 14 H 4.430601 2.452898 1.825461 0.000000 15 H 3.491339 3.752892 6.432335 5.380156 0.000000 16 H 4.099808 4.290764 5.988010 5.075248 1.824243 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 0.658326 0.915583 -0.483678 2 6 0 1.698366 0.136904 0.284650 3 6 0 2.270507 -0.973065 -0.132297 4 6 0 -2.532688 -0.685507 -0.183787 5 6 0 -1.352255 -0.399485 0.323623 6 6 0 -0.702700 0.960478 0.263255 7 1 0 1.009166 1.934840 -0.621347 8 1 0 1.966290 0.547942 1.243653 9 1 0 -0.776493 -1.167403 0.807990 10 1 0 -1.363214 1.659755 -0.237354 11 1 0 -0.534795 1.332394 1.270894 12 1 0 0.511521 0.479086 -1.464558 13 1 0 3.007007 -1.486985 0.455636 14 1 0 2.026944 -1.411492 -1.082573 15 1 0 -3.133734 0.055098 -0.679357 16 1 0 -2.950029 -1.672684 -0.123585 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9845714 1.9347700 1.6625184 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6956090838 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692658540 A.U. after 9 cycles Convg = 0.5032D-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 0.000101200 0.000014472 0.000038539 2 6 0.000029737 0.000023514 -0.000071628 3 6 -0.000090891 0.000079726 -0.000109226 4 6 -0.000099028 0.000041624 0.000032656 5 6 -0.000022598 -0.000061907 0.000006768 6 6 -0.000015389 0.000015176 0.000006108 7 1 -0.000029430 0.000009647 -0.000032735 8 1 -0.000008882 -0.000021735 0.000015593 9 1 -0.000004675 -0.000001646 -0.000022428 10 1 0.000013582 0.000014474 0.000007583 11 1 0.000019170 -0.000007397 0.000000087 12 1 -0.000017238 -0.000008779 -0.000003021 13 1 -0.000101175 -0.000037818 0.000081332 14 1 0.000133561 -0.000024233 0.000020991 15 1 0.000047823 0.000005361 0.000031463 16 1 0.000044234 -0.000040478 -0.000002083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133561 RMS 0.000048135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000122236 RMS 0.000033110 Search for a local minimum. Step number 22 out of a maximum of 98 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 17 18 19 20 21 22 DE= -2.46D-06 DEPred=-1.49D-06 R= 1.65D+00 SS= 1.41D+00 RLast= 2.29D-02 DXNew= 4.7424D+00 6.8760D-02 Trust test= 1.65D+00 RLast= 2.29D-02 DXMaxT set to 2.82D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00126 0.00181 0.00248 0.01141 0.01305 Eigenvalues --- 0.01975 0.02280 0.02315 0.02883 0.03458 Eigenvalues --- 0.03855 0.04976 0.05517 0.05915 0.06984 Eigenvalues --- 0.07822 0.08491 0.09169 0.10012 0.10573 Eigenvalues --- 0.11901 0.12295 0.13513 0.13748 0.15999 Eigenvalues --- 0.16170 0.18683 0.26324 0.29462 0.31450 Eigenvalues --- 0.35393 0.35463 0.35681 0.35880 0.36485 Eigenvalues --- 0.36581 0.36672 0.36708 0.36811 0.36965 Eigenvalues --- 0.61379 0.66166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.53213164D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31728 -0.22125 -0.17593 0.08434 -0.00444 Iteration 1 RMS(Cart)= 0.00172679 RMS(Int)= 0.00000420 Iteration 2 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000360 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85239 -0.00004 -0.00032 -0.00016 -0.00048 2.85191 R2 2.93505 0.00003 0.00036 -0.00010 0.00026 2.93531 R3 2.05357 0.00001 0.00007 0.00001 0.00008 2.05365 R4 2.04772 0.00001 -0.00004 0.00005 0.00001 2.04774 R5 2.48786 -0.00004 -0.00001 -0.00004 -0.00005 2.48781 R6 2.03567 0.00000 0.00003 0.00003 0.00006 2.03573 R7 9.09350 -0.00001 0.00405 -0.00035 0.00370 9.09720 R8 2.02845 0.00001 0.00006 0.00001 0.00007 2.02852 R9 2.03052 -0.00002 -0.00007 0.00002 -0.00006 2.03047 R10 2.48748 0.00000 -0.00005 0.00003 -0.00002 2.48746 R11 2.03121 -0.00004 -0.00005 -0.00009 -0.00014 2.03107 R12 2.02855 0.00002 -0.00003 0.00010 0.00007 2.02862 R13 2.85034 0.00007 -0.00019 0.00021 0.00002 2.85036 R14 2.03162 -0.00001 0.00004 -0.00003 0.00000 2.03162 R15 2.04918 0.00000 0.00002 -0.00002 0.00000 2.04918 R16 2.05438 0.00000 -0.00006 0.00002 -0.00004 2.05434 A1 1.95402 -0.00006 0.00042 -0.00072 -0.00030 1.95372 A2 1.90275 0.00005 -0.00014 0.00042 0.00028 1.90303 A3 1.92443 0.00002 0.00012 0.00018 0.00030 1.92473 A4 1.89307 0.00000 -0.00025 0.00011 -0.00014 1.89293 A5 1.90524 0.00001 -0.00012 0.00005 -0.00007 1.90517 A6 1.88271 -0.00001 -0.00005 -0.00002 -0.00007 1.88264 A7 2.18117 0.00002 0.00068 0.00011 0.00078 2.18196 A8 2.01273 0.00001 -0.00034 0.00006 -0.00028 2.01245 A9 2.08928 -0.00002 -0.00034 -0.00017 -0.00051 2.08877 A10 1.06925 0.00001 -0.00137 -0.00022 -0.00159 1.06767 A11 2.12748 -0.00003 -0.00043 -0.00017 -0.00060 2.12688 A12 2.12420 0.00008 0.00056 0.00033 0.00089 2.12510 A13 2.37364 -0.00012 0.00001 -0.00156 -0.00155 2.37210 A14 1.35785 0.00012 0.00204 0.00165 0.00369 1.36154 A15 2.03149 -0.00005 -0.00013 -0.00017 -0.00029 2.03120 A16 0.48160 -0.00003 -0.00039 -0.00082 -0.00123 0.48037 A17 2.21963 -0.00001 0.00041 0.00080 0.00121 2.22084 A18 1.90976 -0.00003 -0.00082 -0.00048 -0.00130 1.90846 A19 2.12877 0.00000 0.00015 -0.00003 0.00011 2.12888 A20 2.12569 -0.00003 -0.00059 -0.00017 -0.00076 2.12493 A21 2.02873 0.00004 0.00045 0.00020 0.00065 2.02938 A22 2.17326 0.00002 0.00007 0.00009 0.00017 2.17343 A23 2.09293 -0.00002 0.00008 -0.00014 -0.00007 2.09286 A24 2.01687 0.00000 -0.00016 0.00005 -0.00011 2.01675 A25 1.95040 0.00004 -0.00010 -0.00005 -0.00016 1.95025 A26 1.90751 -0.00002 -0.00022 0.00007 -0.00015 1.90736 A27 1.89684 -0.00003 -0.00011 -0.00006 -0.00016 1.89668 A28 1.91516 0.00000 0.00007 0.00015 0.00022 1.91538 A29 1.91545 -0.00001 0.00029 -0.00008 0.00021 1.91566 A30 1.87692 0.00001 0.00007 -0.00003 0.00004 1.87695 D1 2.03931 -0.00001 0.00162 0.00035 0.00197 2.04129 D2 -1.09886 0.00001 0.00120 0.00119 0.00239 -1.09647 D3 -2.14927 -0.00002 0.00148 0.00032 0.00180 -2.14747 D4 0.99575 0.00000 0.00106 0.00115 0.00221 0.99796 D5 -0.08548 0.00001 0.00141 0.00065 0.00206 -0.08342 D6 3.05954 0.00003 0.00099 0.00149 0.00247 3.06201 D7 -1.18102 0.00001 0.00037 0.00014 0.00052 -1.18050 D8 2.97895 -0.00001 0.00050 -0.00006 0.00044 2.97939 D9 0.93533 0.00001 0.00060 -0.00003 0.00057 0.93590 D10 3.00191 -0.00001 0.00045 0.00000 0.00045 3.00236 D11 0.87869 -0.00002 0.00058 -0.00021 0.00037 0.87906 D12 -1.16493 -0.00001 0.00068 -0.00018 0.00050 -1.16443 D13 0.95475 0.00000 0.00071 -0.00007 0.00064 0.95539 D14 -1.16847 -0.00001 0.00084 -0.00028 0.00057 -1.16790 D15 3.07110 0.00000 0.00094 -0.00025 0.00070 3.07180 D16 -0.89674 -0.00006 -0.00100 -0.00094 -0.00194 -0.89869 D17 3.14047 0.00008 -0.00061 0.00096 0.00035 3.14082 D18 0.00269 0.00005 0.00006 0.00116 0.00122 0.00391 D19 2.24129 -0.00008 -0.00056 -0.00181 -0.00237 2.23891 D20 -0.00468 0.00006 -0.00017 0.00009 -0.00008 -0.00476 D21 3.14072 0.00003 0.00050 0.00029 0.00079 3.14152 D22 -0.57133 -0.00001 0.00066 0.00075 0.00140 -0.56993 D23 0.98304 -0.00002 -0.00015 -0.00152 -0.00167 0.98137 D24 -2.70245 -0.00001 -0.00001 -0.00047 -0.00048 -2.70292 D25 1.30382 -0.00002 -0.00123 0.00069 -0.00054 1.30328 D26 2.85819 -0.00003 -0.00204 -0.00158 -0.00361 2.85458 D27 -0.82730 -0.00002 -0.00190 -0.00053 -0.00242 -0.82972 D28 -2.96311 0.00000 0.00071 0.00178 0.00248 -2.96063 D29 -1.40874 -0.00001 -0.00010 -0.00049 -0.00059 -1.40932 D30 1.18896 0.00000 0.00004 0.00056 0.00061 1.18956 D31 1.90913 0.00001 0.00046 0.00170 0.00217 1.91130 D32 -1.21443 0.00002 0.00123 0.00159 0.00283 -1.21160 D33 -0.01241 0.00002 -0.00018 -0.00012 -0.00031 -0.01272 D34 -3.13598 0.00003 0.00058 -0.00023 0.00035 -3.13562 D35 3.13151 -0.00002 -0.00086 -0.00023 -0.00110 3.13040 D36 0.00794 -0.00002 -0.00010 -0.00034 -0.00044 0.00750 D37 -2.09673 0.00000 -0.00107 -0.00121 -0.00228 -2.09900 D38 0.02208 0.00000 -0.00136 -0.00106 -0.00242 0.01966 D39 2.08093 0.00001 -0.00107 -0.00105 -0.00212 2.07882 D40 1.02754 -0.00001 -0.00180 -0.00111 -0.00291 1.02463 D41 -3.13684 0.00000 -0.00210 -0.00096 -0.00305 -3.13989 D42 -1.07798 0.00001 -0.00180 -0.00095 -0.00275 -1.08073 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008674 0.001800 NO RMS Displacement 0.001727 0.001200 NO Predicted change in Energy=-8.580470D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707186 0.886606 -0.511747 2 6 0 1.646202 0.241333 0.477931 3 6 0 2.299640 -0.883642 0.276417 4 6 0 -2.456127 -0.796814 -0.465220 5 6 0 -1.364970 -0.408722 0.160423 6 6 0 -0.746387 0.960823 0.030801 7 1 0 1.049437 1.897207 -0.718063 8 1 0 1.764188 0.766932 1.410838 9 1 0 -0.843318 -1.094154 0.803756 10 1 0 -1.346123 1.572187 -0.634350 11 1 0 -0.731069 1.450519 1.001250 12 1 0 0.710523 0.337265 -1.445790 13 1 0 2.957019 -1.297599 1.017212 14 1 0 2.206713 -1.435105 -0.641054 15 1 0 -3.000495 -0.141056 -1.120071 16 1 0 -2.852515 -1.787517 -0.347828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509168 0.000000 3 C 2.508164 1.316495 0.000000 4 C 3.583660 4.335480 4.814031 0.000000 5 C 2.534466 3.096860 3.697076 1.316309 0.000000 6 C 1.553300 2.538123 3.569406 2.501708 1.508344 7 H 1.086746 2.128016 3.207043 4.428393 3.452305 8 H 2.197250 1.077261 2.073166 4.876060 3.568940 9 H 2.838665 2.843835 3.193836 2.073612 1.075089 10 H 2.168210 3.458663 4.489119 2.621618 2.134483 11 H 2.162345 2.717979 3.893442 3.190121 2.136726 12 H 1.083615 2.141354 2.642329 3.503616 2.728385 13 H 3.488583 2.092218 1.073446 5.634763 4.494862 14 H 2.766883 2.092067 1.074476 4.709609 3.801677 15 H 3.895259 4.928653 5.531098 1.074795 2.094338 16 H 4.455252 5.003655 5.267957 1.073497 2.090977 6 7 8 9 10 6 C 0.000000 7 H 2.159304 0.000000 8 H 2.871425 2.514083 0.000000 9 H 2.197678 3.853142 3.260565 0.000000 10 H 1.084378 2.418957 3.808578 3.070886 0.000000 11 H 1.087109 2.515108 2.619420 2.554793 1.751651 12 H 2.166040 1.754385 3.074922 3.086072 2.532442 13 H 4.448448 4.105708 2.416625 3.811761 5.429582 14 H 3.861692 3.528389 3.042213 3.392111 4.654729 15 H 2.760371 4.551711 5.471028 3.043504 2.430653 16 H 3.483175 5.379544 5.561660 2.417389 3.693091 11 12 13 14 15 11 H 0.000000 12 H 3.050496 0.000000 13 H 4.599392 3.712937 0.000000 14 H 4.433346 2.455093 1.825298 0.000000 15 H 3.490473 3.755867 6.434093 5.386932 0.000000 16 H 4.099442 4.291324 5.987825 5.079957 1.824580 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 0.658465 0.915839 -0.483324 2 6 0 1.697574 0.136457 0.285055 3 6 0 2.271814 -0.972230 -0.132340 4 6 0 -2.533406 -0.685602 -0.183372 5 6 0 -1.352258 -0.399884 0.322519 6 6 0 -0.703028 0.960288 0.263068 7 1 0 1.009349 1.935261 -0.619987 8 1 0 1.963044 0.545702 1.245543 9 1 0 -0.775259 -1.168458 0.804373 10 1 0 -1.363259 1.659754 -0.237650 11 1 0 -0.535474 1.331916 1.270850 12 1 0 0.511974 0.480272 -1.464671 13 1 0 3.007338 -1.485987 0.457019 14 1 0 2.032226 -1.409564 -1.084094 15 1 0 -3.135649 0.055409 -0.676717 16 1 0 -2.949250 -1.673519 -0.124308 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9877112 1.9340710 1.6620271 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6916523526 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692659681 A.U. after 9 cycles Convg = 0.2723D-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 -0.000016131 0.000052470 -0.000058970 2 6 0.000070661 0.000023242 0.000046063 3 6 0.000034592 0.000072206 -0.000074834 4 6 0.000004638 -0.000063971 0.000078772 5 6 0.000023283 -0.000012394 -0.000030047 6 6 0.000037534 0.000018385 -0.000028020 7 1 -0.000021918 -0.000016777 -0.000012102 8 1 -0.000017302 -0.000021059 0.000006550 9 1 -0.000016246 0.000006174 -0.000008014 10 1 -0.000009453 0.000002273 0.000021199 11 1 0.000010253 -0.000011731 0.000019810 12 1 -0.000001034 -0.000019880 0.000001569 13 1 -0.000102465 -0.000050186 0.000058349 14 1 0.000040275 -0.000003495 0.000001185 15 1 0.000004270 0.000007254 0.000006305 16 1 -0.000040958 0.000017490 -0.000027813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102465 RMS 0.000036847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000104464 RMS 0.000025103 Search for a local minimum. Step number 23 out of a maximum of 98 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 17 18 19 20 21 22 23 DE= -1.14D-06 DEPred=-8.58D-07 R= 1.33D+00 SS= 1.41D+00 RLast= 1.30D-02 DXNew= 4.7424D+00 3.9060D-02 Trust test= 1.33D+00 RLast= 1.30D-02 DXMaxT set to 2.82D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00117 0.00164 0.00235 0.01124 0.01387 Eigenvalues --- 0.01969 0.02182 0.02306 0.02705 0.03393 Eigenvalues --- 0.03851 0.04708 0.05345 0.05545 0.06314 Eigenvalues --- 0.07946 0.08645 0.09144 0.10261 0.11255 Eigenvalues --- 0.11759 0.12286 0.13747 0.14307 0.15998 Eigenvalues --- 0.16178 0.18467 0.26273 0.30430 0.32359 Eigenvalues --- 0.35431 0.35512 0.35680 0.35987 0.36465 Eigenvalues --- 0.36619 0.36700 0.36756 0.36917 0.36974 Eigenvalues --- 0.61352 0.66441 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.98989416D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.08003 -1.12767 -0.12062 0.25033 -0.08207 Iteration 1 RMS(Cart)= 0.00283593 RMS(Int)= 0.00000801 Iteration 2 RMS(Cart)= 0.00000551 RMS(Int)= 0.00000685 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000685 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85191 0.00005 -0.00045 0.00030 -0.00015 2.85176 R2 2.93531 -0.00001 -0.00001 0.00008 0.00007 2.93538 R3 2.05365 -0.00002 0.00003 -0.00004 -0.00002 2.05364 R4 2.04774 0.00001 0.00006 -0.00005 0.00002 2.04775 R5 2.48781 -0.00002 -0.00010 0.00006 -0.00004 2.48778 R6 2.03573 -0.00001 0.00006 -0.00005 0.00002 2.03574 R7 9.09720 0.00000 0.00391 0.00484 0.00875 9.10595 R8 2.02852 0.00000 0.00003 0.00001 0.00005 2.02857 R9 2.03047 0.00000 0.00001 -0.00005 -0.00003 2.03043 R10 2.48746 0.00002 -0.00002 0.00003 0.00001 2.48747 R11 2.03107 0.00000 -0.00010 0.00006 -0.00005 2.03102 R12 2.02862 0.00000 0.00010 -0.00011 0.00000 2.02861 R13 2.85036 0.00004 0.00018 -0.00007 0.00011 2.85047 R14 2.03162 -0.00002 -0.00002 -0.00002 -0.00004 2.03158 R15 2.04918 -0.00001 0.00000 0.00000 -0.00001 2.04917 R16 2.05434 0.00001 0.00000 0.00003 0.00003 2.05437 A1 1.95372 -0.00007 -0.00062 0.00009 -0.00053 1.95319 A2 1.90303 0.00003 0.00033 -0.00003 0.00030 1.90333 A3 1.92473 0.00002 0.00026 -0.00006 0.00020 1.92492 A4 1.89293 0.00001 0.00001 -0.00017 -0.00015 1.89277 A5 1.90517 0.00002 0.00008 0.00009 0.00017 1.90534 A6 1.88264 -0.00001 -0.00005 0.00007 0.00002 1.88267 A7 2.18196 -0.00003 0.00031 0.00012 0.00044 2.18239 A8 2.01245 0.00002 -0.00001 -0.00011 -0.00012 2.01233 A9 2.08877 0.00001 -0.00031 -0.00001 -0.00032 2.08845 A10 1.06767 0.00001 -0.00126 -0.00100 -0.00227 1.06539 A11 2.12688 -0.00002 -0.00039 0.00004 -0.00035 2.12653 A12 2.12510 0.00003 0.00063 -0.00001 0.00062 2.12572 A13 2.37210 -0.00010 -0.00155 -0.00100 -0.00256 2.36954 A14 1.36154 0.00004 0.00307 0.00123 0.00430 1.36585 A15 2.03120 -0.00001 -0.00025 -0.00003 -0.00028 2.03093 A16 0.48037 -0.00004 -0.00180 -0.00142 -0.00320 0.47717 A17 2.22084 -0.00001 0.00077 0.00056 0.00131 2.22216 A18 1.90846 0.00005 -0.00008 0.00041 0.00033 1.90880 A19 2.12888 -0.00001 0.00001 0.00000 0.00004 2.12891 A20 2.12493 0.00003 -0.00040 0.00024 -0.00018 2.12475 A21 2.02938 -0.00003 0.00038 -0.00024 0.00014 2.02952 A22 2.17343 0.00000 -0.00021 0.00009 -0.00015 2.17329 A23 2.09286 -0.00001 0.00006 0.00002 0.00010 2.09296 A24 2.01675 0.00001 0.00015 -0.00011 0.00006 2.01681 A25 1.95025 0.00004 0.00009 0.00018 0.00029 1.95053 A26 1.90736 0.00001 0.00003 0.00028 0.00030 1.90767 A27 1.89668 -0.00002 -0.00003 -0.00026 -0.00029 1.89638 A28 1.91538 -0.00002 0.00009 -0.00018 -0.00010 1.91528 A29 1.91566 -0.00001 -0.00014 -0.00003 -0.00017 1.91549 A30 1.87695 0.00001 -0.00004 0.00000 -0.00004 1.87692 D1 2.04129 0.00000 0.00146 0.00104 0.00250 2.04379 D2 -1.09647 0.00002 0.00226 0.00134 0.00359 -1.09288 D3 -2.14747 -0.00002 0.00131 0.00087 0.00218 -2.14529 D4 0.99796 0.00000 0.00210 0.00117 0.00327 1.00123 D5 -0.08342 0.00000 0.00160 0.00090 0.00250 -0.08091 D6 3.06201 0.00002 0.00240 0.00120 0.00360 3.06561 D7 -1.18050 0.00000 -0.00041 -0.00009 -0.00051 -1.18101 D8 2.97939 -0.00001 -0.00060 -0.00018 -0.00078 2.97861 D9 0.93590 -0.00001 -0.00056 -0.00019 -0.00074 0.93516 D10 3.00236 0.00000 -0.00045 0.00000 -0.00045 3.00190 D11 0.87906 -0.00001 -0.00064 -0.00009 -0.00073 0.87834 D12 -1.16443 -0.00001 -0.00059 -0.00009 -0.00069 -1.16511 D13 0.95539 -0.00001 -0.00045 -0.00004 -0.00049 0.95490 D14 -1.16790 -0.00001 -0.00064 -0.00013 -0.00076 -1.16866 D15 3.07180 -0.00001 -0.00059 -0.00013 -0.00072 3.07107 D16 -0.89869 -0.00004 -0.00137 -0.00085 -0.00221 -0.90089 D17 3.14082 0.00008 0.00087 0.00072 0.00158 -3.14078 D18 0.00391 0.00002 0.00147 0.00001 0.00148 0.00539 D19 2.23891 -0.00006 -0.00219 -0.00116 -0.00334 2.23557 D20 -0.00476 0.00006 0.00004 0.00041 0.00045 -0.00432 D21 3.14152 0.00000 0.00064 -0.00030 0.00034 -3.14133 D22 -0.56993 0.00000 0.00020 0.00099 0.00120 -0.56873 D23 0.98137 -0.00002 -0.00260 -0.00123 -0.00384 0.97754 D24 -2.70292 -0.00001 -0.00041 0.00015 -0.00026 -2.70318 D25 1.30328 0.00001 -0.00112 0.00040 -0.00070 1.30257 D26 2.85458 -0.00001 -0.00392 -0.00182 -0.00574 2.84884 D27 -0.82972 0.00000 -0.00172 -0.00044 -0.00217 -0.83188 D28 -2.96063 0.00002 0.00131 0.00138 0.00270 -2.95792 D29 -1.40932 -0.00001 -0.00150 -0.00083 -0.00234 -1.41166 D30 1.18956 0.00001 0.00070 0.00054 0.00124 1.19080 D31 1.91130 0.00001 0.00161 0.00172 0.00334 1.91464 D32 -1.21160 0.00000 0.00139 0.00138 0.00277 -1.20883 D33 -0.01272 0.00002 -0.00005 0.00045 0.00040 -0.01232 D34 -3.13562 0.00001 -0.00028 0.00011 -0.00017 -3.13579 D35 3.13040 0.00000 -0.00007 0.00029 0.00022 3.13062 D36 0.00750 -0.00001 -0.00030 -0.00005 -0.00035 0.00715 D37 -2.09900 -0.00001 -0.00224 -0.00231 -0.00455 -2.10355 D38 0.01966 0.00001 -0.00208 -0.00196 -0.00404 0.01562 D39 2.07882 0.00000 -0.00216 -0.00209 -0.00425 2.07457 D40 1.02463 -0.00001 -0.00202 -0.00198 -0.00400 1.02063 D41 -3.13989 0.00002 -0.00186 -0.00163 -0.00349 3.13980 D42 -1.08073 0.00000 -0.00194 -0.00176 -0.00370 -1.08443 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.012512 0.001800 NO RMS Displacement 0.002837 0.001200 NO Predicted change in Energy=-5.004192D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707803 0.885922 -0.512503 2 6 0 1.645942 0.241042 0.478139 3 6 0 2.301842 -0.882554 0.277052 4 6 0 -2.458752 -0.795504 -0.463664 5 6 0 -1.364991 -0.409504 0.158731 6 6 0 -0.746019 0.959967 0.029506 7 1 0 1.049782 1.896601 -0.718843 8 1 0 1.760388 0.765259 1.412275 9 1 0 -0.841693 -1.096398 0.799126 10 1 0 -1.345711 1.571635 -0.635401 11 1 0 -0.730753 1.449273 1.000170 12 1 0 0.711782 0.336382 -1.446435 13 1 0 2.957226 -1.296427 1.019696 14 1 0 2.213334 -1.433145 -0.641358 15 1 0 -3.004873 -0.138150 -1.115405 16 1 0 -2.855400 -1.786136 -0.346579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509088 0.000000 3 C 2.508359 1.316476 0.000000 4 C 3.585617 4.337041 4.818660 0.000000 5 C 2.534790 3.096926 3.699113 1.316315 0.000000 6 C 1.553336 2.537637 3.570101 2.501669 1.508402 7 H 1.086737 2.128157 3.206737 4.429713 3.452447 8 H 2.197103 1.077270 2.072966 4.874040 3.566432 9 H 2.837411 2.842553 3.193760 2.073657 1.075067 10 H 2.168461 3.458386 4.490017 2.621393 2.134463 11 H 2.162172 2.716803 3.893193 3.188701 2.136663 12 H 1.083624 2.141432 2.642821 3.507034 2.728716 13 H 3.488579 2.092023 1.073471 5.637738 4.495492 14 H 2.767906 2.092393 1.074458 4.718744 3.806888 15 H 3.898228 4.930847 5.536633 1.074770 2.094343 16 H 4.456887 5.005167 5.272810 1.073495 2.090879 6 7 8 9 10 6 C 0.000000 7 H 2.159215 0.000000 8 H 2.869153 2.515266 0.000000 9 H 2.197750 3.852266 3.257690 0.000000 10 H 1.084375 2.418873 3.806714 3.070879 0.000000 11 H 1.087125 2.515038 2.616007 2.556006 1.751639 12 H 2.166205 1.754400 3.075018 3.083616 2.533161 13 H 4.448124 4.105642 2.416006 3.810570 5.429584 14 H 3.864559 3.528041 3.042293 3.394346 4.657847 15 H 2.760273 4.553866 5.469281 3.043520 2.430348 16 H 3.483104 5.380668 5.559558 2.417312 3.692860 11 12 13 14 15 11 H 0.000000 12 H 3.050461 0.000000 13 H 4.597873 3.713474 0.000000 14 H 4.435155 2.456427 1.825148 0.000000 15 H 3.488150 3.761421 6.437926 5.397354 0.000000 16 H 4.098260 4.294131 5.991089 5.089555 1.824636 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 0.658883 0.915976 -0.482760 2 6 0 1.697245 0.136060 0.285930 3 6 0 2.274297 -0.970730 -0.132558 4 6 0 -2.535600 -0.684589 -0.182568 5 6 0 -1.352550 -0.401090 0.320130 6 6 0 -0.703093 0.959134 0.262901 7 1 0 1.009360 1.935718 -0.618006 8 1 0 1.959066 0.542665 1.248548 9 1 0 -0.774354 -1.171335 0.797811 10 1 0 -1.363247 1.659415 -0.236771 11 1 0 -0.535837 1.329068 1.271374 12 1 0 0.513302 0.481433 -1.464707 13 1 0 3.008068 -1.485223 0.458388 14 1 0 2.039252 -1.405993 -1.086372 15 1 0 -3.139113 0.058219 -0.671585 16 1 0 -2.951594 -1.672537 -0.125129 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9984025 1.9318619 1.6606971 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6751697450 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692660707 A.U. after 9 cycles Convg = 0.3007D-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 -0.000063452 0.000062585 -0.000092100 2 6 0.000036876 -0.000012746 0.000087722 3 6 0.000092930 0.000030273 -0.000032238 4 6 0.000049617 -0.000110012 0.000093129 5 6 0.000011749 0.000054495 -0.000060071 6 6 0.000039810 -0.000004306 -0.000004211 7 1 -0.000001773 -0.000014022 -0.000004886 8 1 -0.000016153 -0.000003825 -0.000001577 9 1 -0.000005458 -0.000005348 -0.000001420 10 1 0.000007183 0.000007197 0.000015228 11 1 0.000001131 -0.000003974 0.000017813 12 1 0.000009854 -0.000018682 0.000005368 13 1 -0.000066574 -0.000026179 0.000027447 14 1 -0.000027888 0.000012693 -0.000012256 15 1 -0.000002948 0.000008756 -0.000006588 16 1 -0.000064905 0.000023095 -0.000031362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110012 RMS 0.000041416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000064799 RMS 0.000019831 Search for a local minimum. Step number 24 out of a maximum of 98 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 17 18 19 20 21 22 23 24 DE= -1.03D-06 DEPred=-5.00D-07 R= 2.05D+00 SS= 1.41D+00 RLast= 1.96D-02 DXNew= 4.7424D+00 5.8804D-02 Trust test= 2.05D+00 RLast= 1.96D-02 DXMaxT set to 2.82D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00104 0.00147 0.00234 0.01009 0.01451 Eigenvalues --- 0.01767 0.02113 0.02302 0.02793 0.03392 Eigenvalues --- 0.03854 0.04119 0.05108 0.05584 0.06130 Eigenvalues --- 0.07935 0.08738 0.09131 0.10299 0.11658 Eigenvalues --- 0.11920 0.12377 0.13723 0.14907 0.16059 Eigenvalues --- 0.16216 0.17322 0.26239 0.30738 0.31985 Eigenvalues --- 0.35430 0.35492 0.35675 0.35910 0.36504 Eigenvalues --- 0.36618 0.36685 0.36750 0.36904 0.37016 Eigenvalues --- 0.61302 0.66329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.01986671D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.14037 -1.59499 0.22269 0.28870 -0.05678 Iteration 1 RMS(Cart)= 0.00234142 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000259 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85176 0.00006 0.00027 -0.00011 0.00016 2.85192 R2 2.93538 -0.00002 -0.00012 0.00001 -0.00011 2.93527 R3 2.05364 -0.00001 -0.00007 0.00003 -0.00004 2.05359 R4 2.04775 0.00000 0.00001 0.00000 0.00001 2.04776 R5 2.48778 0.00000 0.00003 -0.00008 -0.00005 2.48773 R6 2.03574 0.00000 -0.00003 0.00002 -0.00002 2.03573 R7 9.10595 -0.00001 0.00479 0.00086 0.00565 9.11160 R8 2.02857 -0.00001 0.00000 -0.00002 -0.00002 2.02855 R9 2.03043 0.00001 -0.00001 0.00002 0.00002 2.03045 R10 2.48747 0.00001 0.00006 -0.00010 -0.00003 2.48744 R11 2.03102 0.00001 0.00001 0.00003 0.00004 2.03106 R12 2.02861 0.00000 -0.00003 0.00003 0.00000 2.02861 R13 2.85047 0.00002 0.00015 -0.00003 0.00012 2.85059 R14 2.03158 0.00000 -0.00006 0.00007 0.00001 2.03159 R15 2.04917 -0.00001 -0.00003 0.00000 -0.00003 2.04915 R16 2.05437 0.00001 0.00007 -0.00001 0.00006 2.05443 A1 1.95319 -0.00005 -0.00058 -0.00015 -0.00073 1.95246 A2 1.90333 0.00001 0.00032 -0.00008 0.00023 1.90356 A3 1.92492 0.00001 0.00003 -0.00015 -0.00011 1.92481 A4 1.89277 0.00002 -0.00003 0.00021 0.00019 1.89296 A5 1.90534 0.00003 0.00020 0.00014 0.00034 1.90569 A6 1.88267 -0.00001 0.00008 0.00004 0.00012 1.88279 A7 2.18239 -0.00003 -0.00002 -0.00012 -0.00014 2.18225 A8 2.01233 0.00001 0.00005 -0.00005 -0.00001 2.01232 A9 2.08845 0.00002 -0.00003 0.00018 0.00015 2.08860 A10 1.06539 0.00001 -0.00099 -0.00039 -0.00138 1.06401 A11 2.12653 -0.00001 0.00004 -0.00007 -0.00003 2.12650 A12 2.12572 -0.00001 0.00008 -0.00013 -0.00005 2.12567 A13 2.36954 -0.00006 -0.00231 -0.00035 -0.00265 2.36689 A14 1.36585 -0.00001 0.00214 0.00043 0.00258 1.36843 A15 2.03093 0.00002 -0.00012 0.00020 0.00008 2.03101 A16 0.47717 -0.00002 -0.00244 -0.00044 -0.00288 0.47429 A17 2.22216 -0.00002 0.00114 0.00020 0.00133 2.22349 A18 1.90880 0.00006 0.00056 0.00014 0.00070 1.90950 A19 2.12891 -0.00002 -0.00003 -0.00012 -0.00014 2.12878 A20 2.12475 0.00006 0.00030 0.00013 0.00042 2.12518 A21 2.02952 -0.00004 -0.00027 -0.00001 -0.00029 2.02923 A22 2.17329 0.00000 0.00003 0.00009 0.00012 2.17341 A23 2.09296 -0.00001 -0.00004 -0.00005 -0.00008 2.09287 A24 2.01681 0.00001 0.00002 -0.00004 -0.00002 2.01679 A25 1.95053 0.00003 0.00026 0.00002 0.00029 1.95083 A26 1.90767 -0.00001 0.00045 -0.00020 0.00025 1.90791 A27 1.89638 -0.00001 -0.00029 0.00007 -0.00021 1.89617 A28 1.91528 -0.00001 -0.00014 0.00026 0.00012 1.91540 A29 1.91549 -0.00001 -0.00024 -0.00012 -0.00037 1.91512 A30 1.87692 0.00000 -0.00005 -0.00005 -0.00010 1.87682 D1 2.04379 0.00000 0.00096 0.00073 0.00169 2.04548 D2 -1.09288 0.00001 0.00212 0.00037 0.00249 -1.09038 D3 -2.14529 0.00000 0.00077 0.00085 0.00162 -2.14368 D4 1.00123 0.00000 0.00193 0.00049 0.00242 1.00364 D5 -0.08091 0.00000 0.00108 0.00075 0.00183 -0.07908 D6 3.06561 0.00001 0.00224 0.00040 0.00263 3.06824 D7 -1.18101 -0.00001 -0.00035 0.00019 -0.00016 -1.18118 D8 2.97861 -0.00001 -0.00065 -0.00003 -0.00068 2.97793 D9 0.93516 -0.00001 -0.00068 0.00010 -0.00058 0.93458 D10 3.00190 0.00000 -0.00036 0.00024 -0.00012 3.00178 D11 0.87834 0.00000 -0.00066 0.00003 -0.00063 0.87770 D12 -1.16511 0.00000 -0.00069 0.00015 -0.00054 -1.16565 D13 0.95490 -0.00001 -0.00056 0.00000 -0.00056 0.95435 D14 -1.16866 -0.00002 -0.00086 -0.00022 -0.00107 -1.16974 D15 3.07107 -0.00001 -0.00088 -0.00009 -0.00097 3.07010 D16 -0.90089 -0.00002 -0.00133 -0.00068 -0.00201 -0.90290 D17 -3.14078 0.00004 0.00179 -0.00015 0.00165 -3.13914 D18 0.00539 -0.00001 0.00096 -0.00028 0.00068 0.00607 D19 2.23557 -0.00003 -0.00253 -0.00031 -0.00284 2.23273 D20 -0.00432 0.00004 0.00058 0.00023 0.00081 -0.00350 D21 -3.14133 -0.00002 -0.00024 0.00009 -0.00015 -3.14148 D22 -0.56873 0.00001 0.00126 0.00077 0.00204 -0.56669 D23 0.97754 -0.00001 -0.00300 -0.00024 -0.00324 0.97430 D24 -2.70318 -0.00001 -0.00024 0.00041 0.00016 -2.70302 D25 1.30257 0.00002 0.00104 0.00041 0.00145 1.30402 D26 2.84884 -0.00001 -0.00322 -0.00060 -0.00383 2.84501 D27 -0.83188 0.00000 -0.00047 0.00004 -0.00042 -0.83231 D28 -2.95792 0.00003 0.00248 0.00106 0.00354 -2.95439 D29 -1.41166 0.00000 -0.00178 0.00004 -0.00174 -1.41340 D30 1.19080 0.00001 0.00098 0.00069 0.00166 1.19247 D31 1.91464 0.00001 0.00319 0.00073 0.00392 1.91856 D32 -1.20883 0.00000 0.00234 0.00076 0.00310 -1.20573 D33 -0.01232 0.00001 0.00053 0.00007 0.00060 -0.01172 D34 -3.13579 0.00000 -0.00032 0.00009 -0.00022 -3.13601 D35 3.13062 0.00001 0.00059 0.00019 0.00078 3.13140 D36 0.00715 0.00000 -0.00026 0.00021 -0.00004 0.00711 D37 -2.10355 0.00000 -0.00354 -0.00090 -0.00444 -2.10799 D38 0.01562 0.00000 -0.00290 -0.00095 -0.00385 0.01177 D39 2.07457 0.00000 -0.00319 -0.00092 -0.00411 2.07046 D40 1.02063 0.00000 -0.00273 -0.00093 -0.00365 1.01698 D41 3.13980 0.00001 -0.00208 -0.00098 -0.00306 3.13674 D42 -1.08443 0.00000 -0.00237 -0.00095 -0.00332 -1.08776 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.008131 0.001800 NO RMS Displacement 0.002343 0.001200 NO Predicted change in Energy=-2.501938D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708532 0.885748 -0.513196 2 6 0 1.645648 0.241045 0.478656 3 6 0 2.303145 -0.881595 0.277614 4 6 0 -2.460634 -0.794847 -0.462106 5 6 0 -1.364543 -0.410258 0.157015 6 6 0 -0.745514 0.959288 0.028114 7 1 0 1.050439 1.896454 -0.719411 8 1 0 1.757156 0.764159 1.413756 9 1 0 -0.839600 -1.098270 0.794862 10 1 0 -1.345153 1.571250 -0.636547 11 1 0 -0.730571 1.448124 0.999057 12 1 0 0.713565 0.335895 -1.446943 13 1 0 2.956513 -1.296226 1.021595 14 1 0 2.217321 -1.431014 -0.641762 15 1 0 -3.008544 -0.136232 -1.111103 16 1 0 -2.857855 -1.785258 -0.345096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509172 0.000000 3 C 2.508321 1.316450 0.000000 4 C 3.587565 4.338163 4.821649 0.000000 5 C 2.535045 3.096594 3.699815 1.316297 0.000000 6 C 1.553279 2.537029 3.570073 2.501788 1.508466 7 H 1.086716 2.128383 3.206382 4.431358 3.452706 8 H 2.197167 1.077262 2.073024 4.872280 3.564218 9 H 2.836205 2.840811 3.192387 2.073593 1.075070 10 H 2.168582 3.458036 4.490236 2.621668 2.134594 11 H 2.161988 2.715561 3.892493 3.187324 2.136478 12 H 1.083627 2.141426 2.642564 3.510558 2.729095 13 H 3.488555 2.091973 1.073460 5.638992 4.494881 14 H 2.767736 2.092350 1.074467 4.724431 3.809165 15 H 3.901100 4.932664 5.540590 1.074791 2.094267 16 H 4.458884 5.006597 5.276390 1.073494 2.091106 6 7 8 9 10 6 C 0.000000 7 H 2.159287 0.000000 8 H 2.867305 2.516335 0.000000 9 H 2.197795 3.851446 3.254967 0.000000 10 H 1.084361 2.418984 3.805189 3.070970 0.000000 11 H 1.087159 2.515179 2.613153 2.556894 1.751592 12 H 2.166409 1.754460 3.075076 3.081370 2.534002 13 H 4.447398 4.105779 2.416078 3.808026 5.429197 14 H 3.865317 3.526994 3.042317 3.394020 4.658845 15 H 2.760305 4.556377 5.467861 3.043442 2.430549 16 H 3.483361 5.382367 5.558004 2.417605 3.693150 11 12 13 14 15 11 H 0.000000 12 H 3.050492 0.000000 13 H 4.596363 3.713262 0.000000 14 H 4.435289 2.455925 1.825193 0.000000 15 H 3.485989 3.766933 6.440177 5.404295 0.000000 16 H 4.097175 4.297487 5.992818 5.096166 1.824489 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 0.659549 0.916408 -0.482219 2 6 0 1.696931 0.135529 0.286979 3 6 0 2.275584 -0.969876 -0.132881 4 6 0 -2.537318 -0.683702 -0.181696 5 6 0 -1.352503 -0.401963 0.317778 6 6 0 -0.702848 0.958321 0.262626 7 1 0 1.010055 1.936306 -0.616027 8 1 0 1.955848 0.539783 1.251361 9 1 0 -0.773176 -1.173680 0.791707 10 1 0 -1.362801 1.659524 -0.235988 11 1 0 -0.535982 1.326504 1.271839 12 1 0 0.515108 0.482732 -1.464721 13 1 0 3.007410 -1.486013 0.459022 14 1 0 2.043190 -1.402726 -1.088451 15 1 0 -3.142071 0.060714 -0.666767 16 1 0 -2.953951 -1.671451 -0.125494 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0056569 1.9305883 1.6598703 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6678682529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692661192 A.U. after 9 cycles Convg = 0.2686D-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 -0.000019463 0.000010033 -0.000019305 2 6 0.000004839 0.000004844 0.000030091 3 6 0.000057297 -0.000024025 0.000001088 4 6 -0.000006534 -0.000053389 0.000026704 5 6 0.000019551 0.000040029 -0.000033816 6 6 0.000003267 -0.000001688 0.000006624 7 1 -0.000006957 -0.000003019 -0.000000514 8 1 -0.000004750 -0.000000635 -0.000001187 9 1 0.000006528 0.000002493 -0.000000525 10 1 -0.000004180 -0.000001382 0.000003566 11 1 0.000002029 0.000004628 0.000002917 12 1 -0.000003720 -0.000000743 -0.000001033 13 1 -0.000009892 -0.000004088 0.000002248 14 1 -0.000022793 0.000009249 -0.000001251 15 1 0.000005349 0.000005928 -0.000007656 16 1 -0.000020573 0.000011764 -0.000007951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057297 RMS 0.000017166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030406 RMS 0.000007502 Search for a local minimum. Step number 25 out of a maximum of 98 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 17 18 19 20 21 22 23 24 25 DE= -4.85D-07 DEPred=-2.50D-07 R= 1.94D+00 Trust test= 1.94D+00 RLast= 1.64D-02 DXMaxT set to 2.82D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00096 0.00143 0.00232 0.00998 0.01339 Eigenvalues --- 0.01866 0.02122 0.02305 0.02872 0.03446 Eigenvalues --- 0.03819 0.03903 0.05078 0.05583 0.06079 Eigenvalues --- 0.07893 0.08686 0.09145 0.10277 0.11120 Eigenvalues --- 0.11744 0.12058 0.13477 0.13802 0.16015 Eigenvalues --- 0.16135 0.17283 0.26265 0.29755 0.31114 Eigenvalues --- 0.35414 0.35459 0.35681 0.35834 0.36490 Eigenvalues --- 0.36610 0.36682 0.36723 0.36822 0.37009 Eigenvalues --- 0.61384 0.66376 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.20763486D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15119 -0.10394 -0.18927 0.15671 -0.01470 Iteration 1 RMS(Cart)= 0.00045059 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85192 0.00003 0.00007 0.00008 0.00015 2.85208 R2 2.93527 -0.00001 -0.00004 0.00001 -0.00003 2.93524 R3 2.05359 0.00000 -0.00002 0.00000 -0.00002 2.05358 R4 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R5 2.48773 0.00002 0.00000 0.00004 0.00004 2.48777 R6 2.03573 0.00000 -0.00001 0.00000 -0.00001 2.03572 R7 9.11160 0.00001 0.00090 0.00048 0.00137 9.11297 R8 2.02855 0.00000 -0.00001 0.00000 -0.00001 2.02853 R9 2.03045 0.00000 0.00001 -0.00001 -0.00001 2.03044 R10 2.48744 0.00001 -0.00001 0.00002 0.00002 2.48746 R11 2.03106 0.00001 0.00002 -0.00001 0.00002 2.03108 R12 2.02861 0.00000 -0.00001 0.00000 -0.00001 2.02860 R13 2.85059 -0.00001 0.00001 -0.00004 -0.00002 2.85056 R14 2.03159 0.00000 0.00000 0.00000 0.00000 2.03159 R15 2.04915 0.00000 0.00000 0.00000 0.00000 2.04914 R16 2.05443 0.00000 0.00001 0.00000 0.00002 2.05445 A1 1.95246 0.00000 -0.00008 0.00005 -0.00003 1.95244 A2 1.90356 0.00001 0.00000 0.00004 0.00004 1.90360 A3 1.92481 0.00000 -0.00005 0.00006 0.00001 1.92482 A4 1.89296 0.00000 0.00003 -0.00007 -0.00004 1.89293 A5 1.90569 0.00000 0.00007 -0.00006 0.00001 1.90569 A6 1.88279 0.00000 0.00003 -0.00003 0.00000 1.88279 A7 2.18225 0.00000 -0.00010 0.00005 -0.00004 2.18221 A8 2.01232 0.00000 0.00003 -0.00003 -0.00001 2.01231 A9 2.08860 0.00001 0.00007 -0.00002 0.00005 2.08864 A10 1.06401 0.00000 -0.00013 -0.00005 -0.00019 1.06383 A11 2.12650 0.00000 0.00005 0.00001 0.00006 2.12656 A12 2.12567 -0.00001 -0.00009 -0.00005 -0.00014 2.12553 A13 2.36689 0.00000 -0.00030 -0.00002 -0.00032 2.36656 A14 1.36843 -0.00002 0.00013 -0.00002 0.00011 1.36854 A15 2.03101 0.00001 0.00004 0.00004 0.00008 2.03108 A16 0.47429 0.00000 -0.00045 -0.00020 -0.00065 0.47364 A17 2.22349 -0.00001 0.00013 0.00014 0.00026 2.22375 A18 1.90950 0.00002 0.00028 -0.00006 0.00022 1.90972 A19 2.12878 -0.00001 -0.00002 -0.00005 -0.00008 2.12870 A20 2.12518 0.00002 0.00014 0.00004 0.00018 2.12536 A21 2.02923 -0.00001 -0.00012 0.00001 -0.00010 2.02912 A22 2.17341 -0.00001 -0.00001 0.00009 0.00008 2.17348 A23 2.09287 0.00001 0.00000 0.00000 0.00001 2.09288 A24 2.01679 0.00000 0.00001 -0.00009 -0.00008 2.01671 A25 1.95083 -0.00001 0.00008 -0.00007 0.00001 1.95084 A26 1.90791 0.00000 0.00007 0.00002 0.00009 1.90801 A27 1.89617 0.00000 -0.00002 -0.00002 -0.00004 1.89613 A28 1.91540 0.00000 -0.00002 -0.00001 -0.00003 1.91538 A29 1.91512 0.00000 -0.00009 0.00007 -0.00001 1.91510 A30 1.87682 0.00000 -0.00002 -0.00001 -0.00003 1.87680 D1 2.04548 0.00000 0.00014 0.00000 0.00014 2.04562 D2 -1.09038 0.00000 0.00024 0.00001 0.00025 -1.09013 D3 -2.14368 0.00000 0.00013 -0.00003 0.00010 -2.14357 D4 1.00364 0.00000 0.00023 -0.00002 0.00022 1.00386 D5 -0.07908 0.00000 0.00014 0.00000 0.00014 -0.07894 D6 3.06824 0.00000 0.00024 0.00001 0.00025 3.06849 D7 -1.18118 0.00000 -0.00012 -0.00006 -0.00018 -1.18135 D8 2.97793 0.00000 -0.00019 -0.00002 -0.00022 2.97771 D9 0.93458 0.00000 -0.00019 -0.00002 -0.00021 0.93436 D10 3.00178 0.00000 -0.00009 -0.00010 -0.00019 3.00160 D11 0.87770 0.00000 -0.00017 -0.00006 -0.00022 0.87748 D12 -1.16565 0.00000 -0.00017 -0.00005 -0.00022 -1.16588 D13 0.95435 0.00000 -0.00018 0.00001 -0.00017 0.95417 D14 -1.16974 0.00000 -0.00026 0.00005 -0.00021 -1.16995 D15 3.07010 0.00000 -0.00026 0.00005 -0.00021 3.06989 D16 -0.90290 0.00000 -0.00017 -0.00002 -0.00019 -0.90309 D17 -3.13914 0.00001 0.00025 0.00003 0.00028 -3.13885 D18 0.00607 -0.00001 0.00000 -0.00007 -0.00007 0.00600 D19 2.23273 0.00000 -0.00027 -0.00004 -0.00030 2.23243 D20 -0.00350 0.00001 0.00015 0.00002 0.00016 -0.00334 D21 -3.14148 -0.00001 -0.00010 -0.00008 -0.00019 3.14152 D22 -0.56669 0.00001 0.00020 0.00026 0.00046 -0.56623 D23 0.97430 0.00000 -0.00048 -0.00030 -0.00078 0.97352 D24 -2.70302 0.00000 0.00008 -0.00012 -0.00004 -2.70306 D25 1.30402 0.00001 0.00024 0.00024 0.00047 1.30449 D26 2.84501 0.00000 -0.00044 -0.00033 -0.00077 2.84424 D27 -0.83231 0.00000 0.00012 -0.00015 -0.00003 -0.83234 D28 -2.95439 0.00001 0.00035 0.00026 0.00061 -2.95378 D29 -1.41340 0.00000 -0.00033 -0.00030 -0.00063 -1.41403 D30 1.19247 0.00000 0.00023 -0.00012 0.00011 1.19257 D31 1.91856 0.00001 0.00049 0.00055 0.00104 1.91960 D32 -1.20573 0.00001 0.00026 0.00053 0.00079 -1.20494 D33 -0.01172 0.00001 0.00014 0.00013 0.00027 -0.01145 D34 -3.13601 0.00000 -0.00009 0.00011 0.00002 -3.13599 D35 3.13140 0.00001 0.00027 0.00002 0.00028 3.13169 D36 0.00711 0.00001 0.00004 0.00000 0.00004 0.00715 D37 -2.10799 0.00000 -0.00063 -0.00038 -0.00101 -2.10900 D38 0.01177 0.00000 -0.00051 -0.00040 -0.00090 0.01087 D39 2.07046 0.00000 -0.00059 -0.00036 -0.00096 2.06950 D40 1.01698 0.00000 -0.00041 -0.00036 -0.00077 1.01621 D41 3.13674 0.00000 -0.00029 -0.00038 -0.00067 3.13607 D42 -1.08776 0.00000 -0.00037 -0.00035 -0.00072 -1.08848 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001962 0.001800 NO RMS Displacement 0.000451 0.001200 YES Predicted change in Energy=-2.550636D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708658 0.885700 -0.513272 2 6 0 1.645745 0.241112 0.478806 3 6 0 2.303469 -0.881428 0.277819 4 6 0 -2.461053 -0.794734 -0.461857 5 6 0 -1.364446 -0.410433 0.156552 6 6 0 -0.745443 0.959131 0.027863 7 1 0 1.050448 1.896430 -0.719505 8 1 0 1.756886 0.764173 1.413972 9 1 0 -0.839100 -1.098674 0.793824 10 1 0 -1.345093 1.571157 -0.636728 11 1 0 -0.730588 1.447841 0.998882 12 1 0 0.713858 0.335794 -1.446988 13 1 0 2.956588 -1.296174 1.021946 14 1 0 2.217752 -1.430741 -0.641627 15 1 0 -3.009309 -0.135821 -1.110274 16 1 0 -2.858466 -1.785069 -0.344908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509253 0.000000 3 C 2.508384 1.316469 0.000000 4 C 3.587976 4.338619 4.822376 0.000000 5 C 2.535032 3.096709 3.700019 1.316307 0.000000 6 C 1.553264 2.537062 3.570154 2.501837 1.508454 7 H 1.086705 2.128475 3.206433 4.431636 3.452653 8 H 2.197230 1.077256 2.073064 4.872365 3.564200 9 H 2.835806 2.840549 3.192052 2.073607 1.075072 10 H 2.168637 3.458113 4.490386 2.621714 2.134565 11 H 2.161953 2.715444 3.892419 3.187069 2.136464 12 H 1.083628 2.141509 2.642622 3.511217 2.729019 13 H 3.488647 2.092023 1.073454 5.639499 4.494972 14 H 2.767624 2.092284 1.074464 4.725256 3.809233 15 H 3.901691 4.933232 5.541510 1.074800 2.094238 16 H 4.459342 5.007178 5.277303 1.073489 2.091216 6 7 8 9 10 6 C 0.000000 7 H 2.159239 0.000000 8 H 2.867221 2.516503 0.000000 9 H 2.197733 3.851131 3.254831 0.000000 10 H 1.084360 2.418941 3.805111 3.070913 0.000000 11 H 1.087169 2.515190 2.612897 2.557061 1.751583 12 H 2.166402 1.754454 3.075144 3.080685 2.534152 13 H 4.447430 4.105940 2.416195 3.807662 5.429295 14 H 3.865260 3.526859 3.042291 3.393395 4.658893 15 H 2.760320 4.556795 5.467945 3.043433 2.430562 16 H 3.483456 5.382692 5.558217 2.417786 3.693198 11 12 13 14 15 11 H 0.000000 12 H 3.050468 0.000000 13 H 4.596240 3.713327 0.000000 14 H 4.435112 2.455800 1.825229 0.000000 15 H 3.485555 3.767993 6.440862 5.405425 0.000000 16 H 4.096992 4.298156 5.993510 5.097213 1.824433 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 0.659638 0.916451 -0.482129 2 6 0 1.697028 0.135497 0.287141 3 6 0 2.275893 -0.969749 -0.132906 4 6 0 -2.537737 -0.683535 -0.181440 5 6 0 -1.352507 -0.402123 0.317261 6 6 0 -0.702828 0.958156 0.262571 7 1 0 1.010040 1.936398 -0.615747 8 1 0 1.955613 0.539511 1.251707 9 1 0 -0.772872 -1.174105 0.790384 10 1 0 -1.362779 1.659519 -0.235819 11 1 0 -0.536021 1.326012 1.271924 12 1 0 0.515340 0.482905 -1.464710 13 1 0 3.007491 -1.486136 0.459051 14 1 0 2.043577 -1.402302 -1.088626 15 1 0 -3.142739 0.061216 -0.665705 16 1 0 -2.954579 -1.671202 -0.125444 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0072642 1.9302296 1.6596111 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6637315464 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692661222 A.U. after 8 cycles Convg = 0.2978D-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 0.000000082 -0.000000343 -0.000002048 2 6 -0.000011026 0.000000412 0.000001799 3 6 0.000010235 -0.000007152 0.000001552 4 6 -0.000004376 -0.000018781 0.000008626 5 6 0.000001797 0.000013017 -0.000009528 6 6 -0.000002143 -0.000003472 0.000007115 7 1 0.000003081 0.000000285 0.000000117 8 1 -0.000000939 0.000002425 -0.000000274 9 1 0.000003500 -0.000001658 0.000000218 10 1 0.000002879 0.000002384 -0.000001234 11 1 -0.000001460 -0.000000672 0.000000021 12 1 0.000001637 -0.000001328 0.000000737 13 1 0.000000887 0.000003306 -0.000001309 14 1 -0.000007063 0.000002235 -0.000002363 15 1 0.000004452 0.000005910 -0.000003386 16 1 -0.000001543 0.000003433 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018781 RMS 0.000005151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000006106 RMS 0.000002104 Search for a local minimum. Step number 26 out of a maximum of 98 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 17 18 19 20 21 22 23 24 25 26 DE= -3.03D-08 DEPred=-2.55D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 3.49D-03 DXMaxT set to 2.82D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00146 0.00223 0.00982 0.01309 Eigenvalues --- 0.01899 0.02152 0.02307 0.02727 0.03445 Eigenvalues --- 0.03749 0.04066 0.05115 0.05556 0.06146 Eigenvalues --- 0.07682 0.08627 0.09159 0.09363 0.10245 Eigenvalues --- 0.11760 0.12042 0.13577 0.13959 0.16032 Eigenvalues --- 0.16115 0.17368 0.26314 0.30258 0.31316 Eigenvalues --- 0.35441 0.35470 0.35688 0.35851 0.36502 Eigenvalues --- 0.36633 0.36687 0.36741 0.36805 0.37000 Eigenvalues --- 0.61370 0.66183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.13230509D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09628 -0.02224 -0.18634 0.15125 -0.03895 Iteration 1 RMS(Cart)= 0.00005440 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85208 -0.00001 0.00002 -0.00003 0.00000 2.85207 R2 2.93524 0.00000 -0.00001 0.00000 0.00000 2.93524 R3 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R4 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R5 2.48777 0.00000 0.00000 0.00000 0.00001 2.48777 R6 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R7 9.11297 0.00000 -0.00029 0.00028 -0.00001 9.11296 R8 2.02853 0.00000 -0.00001 0.00000 -0.00001 2.02853 R9 2.03044 0.00000 0.00000 0.00000 0.00000 2.03045 R10 2.48746 0.00000 0.00000 0.00000 0.00000 2.48746 R11 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 R12 2.02860 0.00000 0.00000 -0.00001 -0.00001 2.02859 R13 2.85056 0.00000 0.00000 -0.00001 -0.00001 2.85055 R14 2.03159 0.00000 0.00001 0.00000 0.00001 2.03160 R15 2.04914 0.00000 0.00000 0.00000 0.00000 2.04915 R16 2.05445 0.00000 0.00000 0.00000 0.00000 2.05445 A1 1.95244 0.00000 -0.00001 0.00001 0.00000 1.95244 A2 1.90360 0.00000 0.00000 -0.00002 -0.00002 1.90358 A3 1.92482 0.00000 -0.00002 0.00000 -0.00002 1.92480 A4 1.89293 0.00000 0.00002 0.00001 0.00003 1.89296 A5 1.90569 0.00000 0.00000 0.00000 0.00001 1.90570 A6 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A7 2.18221 0.00000 -0.00003 0.00000 -0.00003 2.18218 A8 2.01231 0.00000 0.00000 0.00000 0.00000 2.01231 A9 2.08864 0.00000 0.00003 0.00000 0.00004 2.08868 A10 1.06383 0.00000 0.00007 -0.00007 0.00000 1.06383 A11 2.12656 0.00000 0.00002 0.00000 0.00002 2.12658 A12 2.12553 0.00000 -0.00005 -0.00001 -0.00006 2.12547 A13 2.36656 0.00000 0.00000 0.00003 0.00003 2.36659 A14 1.36854 0.00000 -0.00014 0.00005 -0.00008 1.36845 A15 2.03108 0.00000 0.00003 0.00001 0.00004 2.03113 A16 0.47364 0.00000 0.00004 -0.00008 -0.00004 0.47360 A17 2.22375 -0.00001 0.00002 -0.00002 0.00001 2.22376 A18 1.90972 0.00000 -0.00002 0.00004 0.00002 1.90974 A19 2.12870 -0.00001 -0.00002 -0.00003 -0.00005 2.12865 A20 2.12536 0.00000 0.00004 0.00001 0.00005 2.12541 A21 2.02912 0.00000 -0.00002 0.00002 0.00000 2.02913 A22 2.17348 0.00000 0.00004 -0.00001 0.00003 2.17352 A23 2.09288 0.00000 -0.00002 0.00001 -0.00001 2.09287 A24 2.01671 0.00000 -0.00002 -0.00001 -0.00003 2.01668 A25 1.95084 0.00000 -0.00002 0.00000 -0.00002 1.95082 A26 1.90801 0.00000 -0.00001 0.00000 -0.00001 1.90800 A27 1.89613 0.00000 0.00001 0.00000 0.00001 1.89614 A28 1.91538 0.00000 0.00003 0.00001 0.00003 1.91541 A29 1.91510 0.00000 0.00000 -0.00002 -0.00002 1.91509 A30 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 D1 2.04562 0.00000 -0.00007 0.00009 0.00003 2.04565 D2 -1.09013 0.00000 -0.00010 0.00005 -0.00005 -1.09019 D3 -2.14357 0.00000 -0.00004 0.00010 0.00005 -2.14352 D4 1.00386 0.00000 -0.00008 0.00005 -0.00003 1.00383 D5 -0.07894 0.00000 -0.00005 0.00008 0.00003 -0.07891 D6 3.06849 0.00000 -0.00009 0.00004 -0.00005 3.06844 D7 -1.18135 0.00000 0.00005 -0.00002 0.00003 -1.18133 D8 2.97771 0.00000 0.00003 -0.00003 0.00000 2.97772 D9 0.93436 0.00000 0.00004 -0.00004 0.00000 0.93436 D10 3.00160 0.00000 0.00004 -0.00001 0.00003 3.00163 D11 0.87748 0.00000 0.00003 -0.00002 0.00001 0.87749 D12 -1.16588 0.00000 0.00004 -0.00003 0.00001 -1.16587 D13 0.95417 0.00000 0.00002 -0.00002 0.00001 0.95418 D14 -1.16995 0.00000 0.00001 -0.00002 -0.00002 -1.16996 D15 3.06989 0.00000 0.00002 -0.00003 -0.00002 3.06987 D16 -0.90309 0.00000 0.00001 -0.00005 -0.00005 -0.90314 D17 -3.13885 0.00000 -0.00002 -0.00006 -0.00008 -3.13893 D18 0.00600 0.00000 -0.00007 -0.00004 -0.00011 0.00589 D19 2.23243 0.00000 0.00004 0.00000 0.00004 2.23246 D20 -0.00334 0.00000 0.00002 -0.00001 0.00001 -0.00333 D21 3.14152 0.00000 -0.00004 0.00001 -0.00003 3.14149 D22 -0.56623 0.00000 0.00011 0.00004 0.00015 -0.56607 D23 0.97352 0.00000 0.00005 -0.00006 -0.00001 0.97351 D24 -2.70306 0.00000 0.00002 0.00003 0.00005 -2.70301 D25 1.30449 0.00000 0.00021 -0.00004 0.00017 1.30466 D26 2.84424 0.00000 0.00015 -0.00014 0.00001 2.84425 D27 -0.83234 0.00000 0.00011 -0.00004 0.00007 -0.83227 D28 -2.95378 0.00000 0.00011 0.00004 0.00015 -2.95363 D29 -1.41403 0.00000 0.00005 -0.00006 -0.00001 -1.41404 D30 1.19257 0.00000 0.00002 0.00004 0.00005 1.19263 D31 1.91960 0.00000 0.00010 0.00007 0.00017 1.91977 D32 -1.20494 0.00000 0.00011 0.00004 0.00014 -1.20479 D33 -0.01145 0.00000 0.00001 0.00005 0.00006 -0.01139 D34 -3.13599 0.00000 0.00002 0.00002 0.00004 -3.13595 D35 3.13169 0.00000 0.00002 0.00004 0.00006 3.13174 D36 0.00715 0.00000 0.00002 0.00001 0.00003 0.00718 D37 -2.10900 0.00000 0.00000 -0.00012 -0.00013 -2.10913 D38 0.01087 0.00000 -0.00001 -0.00012 -0.00013 0.01074 D39 2.06950 0.00000 0.00000 -0.00012 -0.00012 2.06938 D40 1.01621 0.00000 -0.00001 -0.00010 -0.00011 1.01610 D41 3.13607 0.00000 -0.00002 -0.00009 -0.00011 3.13597 D42 -1.08848 0.00000 -0.00001 -0.00009 -0.00010 -1.08858 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000193 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-2.380669D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5093 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5533 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0867 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0836 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3165 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0773 -DE/DX = 0.0 ! ! R7 R(3,4) 4.8224 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0735 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0745 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3163 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0748 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0735 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5085 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0751 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0844 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.8663 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.0683 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.2843 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.4566 -DE/DX = 0.0 ! ! A5 A(6,1,12) 109.1882 -DE/DX = 0.0 ! ! A6 A(7,1,12) 107.8758 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0315 -DE/DX = 0.0 ! ! A8 A(1,2,8) 115.2972 -DE/DX = 0.0 ! ! A9 A(3,2,8) 119.6705 -DE/DX = 0.0 ! ! A10 A(2,3,4) 60.9528 -DE/DX = 0.0 ! ! A11 A(2,3,13) 121.8431 -DE/DX = 0.0 ! ! A12 A(2,3,14) 121.7841 -DE/DX = 0.0 ! ! A13 A(4,3,13) 135.5941 -DE/DX = 0.0 ! ! A14 A(4,3,14) 78.4114 -DE/DX = 0.0 ! ! A15 A(13,3,14) 116.3725 -DE/DX = 0.0 ! ! A16 A(3,4,5) 27.1379 -DE/DX = 0.0 ! ! A17 A(3,4,15) 127.4116 -DE/DX = 0.0 ! ! A18 A(3,4,16) 109.4188 -DE/DX = 0.0 ! ! A19 A(5,4,15) 121.9654 -DE/DX = 0.0 ! ! A20 A(5,4,16) 121.7743 -DE/DX = 0.0 ! ! A21 A(15,4,16) 116.2603 -DE/DX = 0.0 ! ! A22 A(4,5,6) 124.5314 -DE/DX = 0.0 ! ! A23 A(4,5,9) 119.9131 -DE/DX = 0.0 ! ! A24 A(6,5,9) 115.549 -DE/DX = 0.0 ! ! A25 A(1,6,5) 111.7747 -DE/DX = 0.0 ! ! A26 A(1,6,10) 109.3208 -DE/DX = 0.0 ! ! A27 A(1,6,11) 108.6403 -DE/DX = 0.0 ! ! A28 A(5,6,10) 109.7431 -DE/DX = 0.0 ! ! A29 A(5,6,11) 109.7274 -DE/DX = 0.0 ! ! A30 A(10,6,11) 107.5325 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 117.2053 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -62.46 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -122.8177 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 57.517 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -4.5231 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 175.8116 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -67.6865 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 170.6103 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 53.5349 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 171.9788 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 50.2757 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -66.7997 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 54.6701 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -67.033 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 175.8916 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -51.7432 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -179.8431 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 0.3438 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 127.9085 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -0.1913 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 179.9956 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -32.4424 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 55.7787 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -154.8739 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 74.742 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 162.9631 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -47.6895 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -169.2391 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -81.018 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 68.3294 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 109.9849 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -69.0378 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -0.6562 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) -179.6789 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 179.4324 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 0.4096 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -120.8367 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 0.6227 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 118.5737 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 58.2244 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 179.6838 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -62.3652 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708658 0.885700 -0.513272 2 6 0 1.645745 0.241112 0.478806 3 6 0 2.303469 -0.881428 0.277819 4 6 0 -2.461053 -0.794734 -0.461857 5 6 0 -1.364446 -0.410433 0.156552 6 6 0 -0.745443 0.959131 0.027863 7 1 0 1.050448 1.896430 -0.719505 8 1 0 1.756886 0.764173 1.413972 9 1 0 -0.839100 -1.098674 0.793824 10 1 0 -1.345093 1.571157 -0.636728 11 1 0 -0.730588 1.447841 0.998882 12 1 0 0.713858 0.335794 -1.446988 13 1 0 2.956588 -1.296174 1.021946 14 1 0 2.217752 -1.430741 -0.641627 15 1 0 -3.009309 -0.135821 -1.110274 16 1 0 -2.858466 -1.785069 -0.344908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509253 0.000000 3 C 2.508384 1.316469 0.000000 4 C 3.587976 4.338619 4.822376 0.000000 5 C 2.535032 3.096709 3.700019 1.316307 0.000000 6 C 1.553264 2.537062 3.570154 2.501837 1.508454 7 H 1.086705 2.128475 3.206433 4.431636 3.452653 8 H 2.197230 1.077256 2.073064 4.872365 3.564200 9 H 2.835806 2.840549 3.192052 2.073607 1.075072 10 H 2.168637 3.458113 4.490386 2.621714 2.134565 11 H 2.161953 2.715444 3.892419 3.187069 2.136464 12 H 1.083628 2.141509 2.642622 3.511217 2.729019 13 H 3.488647 2.092023 1.073454 5.639499 4.494972 14 H 2.767624 2.092284 1.074464 4.725256 3.809233 15 H 3.901691 4.933232 5.541510 1.074800 2.094238 16 H 4.459342 5.007178 5.277303 1.073489 2.091216 6 7 8 9 10 6 C 0.000000 7 H 2.159239 0.000000 8 H 2.867221 2.516503 0.000000 9 H 2.197733 3.851131 3.254831 0.000000 10 H 1.084360 2.418941 3.805111 3.070913 0.000000 11 H 1.087169 2.515190 2.612897 2.557061 1.751583 12 H 2.166402 1.754454 3.075144 3.080685 2.534152 13 H 4.447430 4.105940 2.416195 3.807662 5.429295 14 H 3.865260 3.526859 3.042291 3.393395 4.658893 15 H 2.760320 4.556795 5.467945 3.043433 2.430562 16 H 3.483456 5.382692 5.558217 2.417786 3.693198 11 12 13 14 15 11 H 0.000000 12 H 3.050468 0.000000 13 H 4.596240 3.713327 0.000000 14 H 4.435112 2.455800 1.825229 0.000000 15 H 3.485555 3.767993 6.440862 5.405425 0.000000 16 H 4.096992 4.298156 5.993510 5.097213 1.824433 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 0.659638 0.916451 -0.482129 2 6 0 1.697028 0.135497 0.287141 3 6 0 2.275893 -0.969749 -0.132906 4 6 0 -2.537737 -0.683535 -0.181440 5 6 0 -1.352507 -0.402123 0.317261 6 6 0 -0.702828 0.958156 0.262571 7 1 0 1.010040 1.936398 -0.615747 8 1 0 1.955613 0.539511 1.251707 9 1 0 -0.772872 -1.174105 0.790384 10 1 0 -1.362779 1.659519 -0.235819 11 1 0 -0.536021 1.326012 1.271924 12 1 0 0.515340 0.482905 -1.464710 13 1 0 3.007491 -1.486136 0.459051 14 1 0 2.043577 -1.402302 -1.088626 15 1 0 -3.142739 0.061216 -0.665705 16 1 0 -2.954579 -1.671202 -0.125444 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0072642 1.9302296 1.6596111 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09975 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54805 -0.52246 -0.50761 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43552 0.50523 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86675 0.87430 0.94277 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01303 1.02700 1.04079 Alpha virt. eigenvalues -- 1.08678 1.10365 1.11574 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17224 1.19478 1.29576 1.31552 1.34791 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40007 1.40322 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53738 1.59662 1.63878 1.66021 Alpha virt. eigenvalues -- 1.73926 1.77061 2.01319 2.08157 2.33003 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455931 0.270163 -0.078893 0.000540 -0.090460 0.248866 2 C 0.270163 5.288869 0.541985 0.000198 -0.000168 -0.091474 3 C -0.078893 0.541985 5.195642 0.000054 0.000110 0.000614 4 C 0.000540 0.000198 0.000054 5.195737 0.544567 -0.080367 5 C -0.090460 -0.000168 0.000110 0.544567 5.290699 0.265659 6 C 0.248866 -0.091474 0.000614 -0.080367 0.265659 5.462608 7 H 0.386848 -0.048690 0.001060 -0.000026 0.004085 -0.044839 8 H -0.040631 0.397758 -0.041062 0.000000 0.000154 0.000037 9 H -0.001726 0.004259 0.001673 -0.038970 0.394990 -0.039526 10 H -0.037508 0.003525 -0.000048 0.001973 -0.050611 0.393967 11 H -0.048719 -0.001454 0.000180 0.000665 -0.048368 0.383742 12 H 0.388728 -0.048851 0.001849 0.000863 -0.000313 -0.041343 13 H 0.002579 -0.051580 0.395995 0.000000 0.000002 -0.000071 14 H -0.001785 -0.054371 0.399405 0.000004 0.000066 0.000001 15 H 0.000012 -0.000001 0.000000 0.399795 -0.054811 -0.001840 16 H -0.000070 0.000001 0.000000 0.396778 -0.051778 0.002671 7 8 9 10 11 12 1 C 0.386848 -0.040631 -0.001726 -0.037508 -0.048719 0.388728 2 C -0.048690 0.397758 0.004259 0.003525 -0.001454 -0.048851 3 C 0.001060 -0.041062 0.001673 -0.000048 0.000180 0.001849 4 C -0.000026 0.000000 -0.038970 0.001973 0.000665 0.000863 5 C 0.004085 0.000154 0.394990 -0.050611 -0.048368 -0.000313 6 C -0.044839 0.000037 -0.039526 0.393967 0.383742 -0.041343 7 H 0.503829 -0.000654 0.000020 -0.002192 -0.000458 -0.021920 8 H -0.000654 0.460409 0.000078 -0.000037 0.001979 0.002209 9 H 0.000020 0.000078 0.441870 0.002173 -0.000048 0.000339 10 H -0.002192 -0.000037 0.002173 0.491670 -0.023284 -0.000745 11 H -0.000458 0.001979 -0.000048 -0.023284 0.514265 0.003157 12 H -0.021920 0.002209 0.000339 -0.000745 0.003157 0.489416 13 H -0.000063 -0.002097 0.000035 0.000001 0.000000 0.000054 14 H 0.000055 0.002299 0.000050 0.000000 0.000006 0.002247 15 H -0.000001 0.000000 0.002189 0.002396 0.000083 0.000046 16 H 0.000001 0.000000 -0.001941 0.000058 -0.000066 -0.000011 13 14 15 16 1 C 0.002579 -0.001785 0.000012 -0.000070 2 C -0.051580 -0.054371 -0.000001 0.000001 3 C 0.395995 0.399405 0.000000 0.000000 4 C 0.000000 0.000004 0.399795 0.396778 5 C 0.000002 0.000066 -0.054811 -0.051778 6 C -0.000071 0.000001 -0.001840 0.002671 7 H -0.000063 0.000055 -0.000001 0.000001 8 H -0.002097 0.002299 0.000000 0.000000 9 H 0.000035 0.000050 0.002189 -0.001941 10 H 0.000001 0.000000 0.002396 0.000058 11 H 0.000000 0.000006 0.000083 -0.000066 12 H 0.000054 0.002247 0.000046 -0.000011 13 H 0.466354 -0.021372 0.000000 0.000000 14 H -0.021372 0.464952 0.000000 0.000000 15 H 0.000000 0.000000 0.472537 -0.021974 16 H 0.000000 0.000000 -0.021974 0.467856 Mulliken atomic charges: 1 1 C -0.453875 2 C -0.210168 3 C -0.418563 4 C -0.421812 5 C -0.203824 6 C -0.458704 7 H 0.222944 8 H 0.219558 9 H 0.234536 10 H 0.218664 11 H 0.218318 12 H 0.224274 13 H 0.210163 14 H 0.208446 15 H 0.201569 16 H 0.208475 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006657 2 C 0.009389 3 C 0.000046 4 C -0.011768 5 C 0.030712 6 C -0.021722 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= 0.2968 Z= 0.0517 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0497 YY= -37.4378 ZZ= -39.2183 XY= -0.8902 XZ= 2.1014 YZ= 0.1631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1478 YY= 1.4641 ZZ= -0.3163 XY= -0.8902 XZ= 2.1014 YZ= 0.1631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7514 YYY= -0.4736 ZZZ= 0.0853 XYY= -0.1302 XXY= -4.9263 XXZ= -1.0544 XZZ= 4.0058 YZZ= 0.8146 YYZ= -0.1324 XYZ= 1.8096 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8273 YYYY= -212.9015 ZZZZ= -90.0098 XXXY= -11.2231 XXXZ= 30.2903 YYYX= 2.8053 YYYZ= -1.4230 ZZZX= 2.5794 ZZZY= 2.9696 XXYY= -148.5279 XXZZ= -145.8681 YYZZ= -50.9612 XXYZ= -1.2988 YYXZ= -0.0216 ZZXY= -3.3541 N-N= 2.176637315464D+02 E-N=-9.735442183082D+02 KE= 2.312810070361D+02 1|1|UNPC-CHWS-120|FOpt|RHF|3-21G|C6H10|FC1510|07-Feb-2013|0||# opt fre q rhf/3-21g geom=connectivity||BOAT_TS_321G_MINIMIZE||0,1|C,0.70865782 3,0.8857003846,-0.5132719268|C,1.645745131,0.2411119261,0.4788057646|C ,2.3034686013,-0.8814277131,0.2778192822|C,-2.4610534011,-0.7947339338 ,-0.4618565983|C,-1.3644458668,-0.4104334579,0.1565521149|C,-0.7454429 283,0.9591313299,0.0278632134|H,1.0504484694,1.8964304468,-0.719505192 3|H,1.7568862802,0.7641727272,1.4139721506|H,-0.839099771,-1.098673967 3,0.793824179|H,-1.3450933558,1.5711567348,-0.6367276387|H,-0.73058840 63,1.4478413065,0.9988819534|H,0.7138583713,0.3357943795,-1.4469884826 |H,2.9565875602,-1.296174429,1.021946129|H,2.2177520455,-1.4307413213, -0.6416267275|H,-3.0093089251,-0.1358213401,-1.1102738745|H,-2.8584663 774,-1.785069153,-0.3449081865||Version=EM64W-G09RevC.01|State=1-A|HF= -231.6926612|RMSD=2.978e-009|RMSF=5.151e-006|Dipole=0.0562087,0.120728 5,0.0144604|Quadrupole=-1.2428423,1.0576617,0.1851806,-0.5512949,1.490 9578,-0.0453865|PG=C01 [X(C6H10)]||@ We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 07 16:42:22 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\fc1510\Year 3\3rdyearlabmodule3\BOAT5_TS_321G_MINIMIZE_FRE.chk --------------------- BOAT_TS_321G_MINIMIZE --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.708657823,0.8857003846,-0.5132719268 C,0,1.645745131,0.2411119261,0.4788057646 C,0,2.3034686013,-0.8814277131,0.2778192822 C,0,-2.4610534011,-0.7947339338,-0.4618565983 C,0,-1.3644458668,-0.4104334579,0.1565521149 C,0,-0.7454429283,0.9591313299,0.0278632134 H,0,1.0504484694,1.8964304468,-0.7195051923 H,0,1.7568862802,0.7641727272,1.4139721506 H,0,-0.839099771,-1.0986739673,0.793824179 H,0,-1.3450933558,1.5711567348,-0.6367276387 H,0,-0.7305884063,1.4478413065,0.9988819534 H,0,0.7138583713,0.3357943795,-1.4469884826 H,0,2.9565875602,-1.296174429,1.021946129 H,0,2.2177520455,-1.4307413213,-0.6416267275 H,0,-3.0093089251,-0.1358213401,-1.1102738745 H,0,-2.8584663774,-1.785069153,-0.3449081865 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5093 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5533 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0836 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3165 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0773 calculate D2E/DX2 analytically ! ! R7 R(3,4) 4.8224 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0735 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0745 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3163 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0748 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0735 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5085 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0751 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0844 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0872 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.8663 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.0683 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 110.2843 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.4566 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 109.1882 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 107.8758 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.0315 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 115.2972 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 119.6705 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 60.9528 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 121.8431 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 121.7841 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 135.5941 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 78.4114 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 116.3725 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 27.1379 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 127.4116 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 109.4188 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 121.9654 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 121.7743 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 116.2603 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 124.5314 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 119.9131 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 115.549 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 111.7747 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 109.3208 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 108.6403 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 109.7431 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 109.7274 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 107.5325 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 117.2053 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -62.46 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -122.8177 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 57.517 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -4.5231 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 175.8116 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -67.6865 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 170.6103 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 53.5349 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 171.9788 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 50.2757 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -66.7997 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 54.6701 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -67.033 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 175.8916 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -51.7432 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -179.8431 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 0.3438 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 127.9085 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -0.1913 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) 179.9956 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -32.4424 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 55.7787 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -154.8739 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 74.742 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 162.9631 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -47.6895 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -169.2391 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -81.018 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 68.3294 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 109.9849 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -69.0378 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -0.6562 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) -179.6789 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 179.4324 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 0.4096 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -120.8367 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 0.6227 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) 118.5737 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 58.2244 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) 179.6838 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -62.3652 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708658 0.885700 -0.513272 2 6 0 1.645745 0.241112 0.478806 3 6 0 2.303469 -0.881428 0.277819 4 6 0 -2.461053 -0.794734 -0.461857 5 6 0 -1.364446 -0.410433 0.156552 6 6 0 -0.745443 0.959131 0.027863 7 1 0 1.050448 1.896430 -0.719505 8 1 0 1.756886 0.764173 1.413972 9 1 0 -0.839100 -1.098674 0.793824 10 1 0 -1.345093 1.571157 -0.636728 11 1 0 -0.730588 1.447841 0.998882 12 1 0 0.713858 0.335794 -1.446988 13 1 0 2.956588 -1.296174 1.021946 14 1 0 2.217752 -1.430741 -0.641627 15 1 0 -3.009309 -0.135821 -1.110274 16 1 0 -2.858466 -1.785069 -0.344908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509253 0.000000 3 C 2.508384 1.316469 0.000000 4 C 3.587976 4.338619 4.822376 0.000000 5 C 2.535032 3.096709 3.700019 1.316307 0.000000 6 C 1.553264 2.537062 3.570154 2.501837 1.508454 7 H 1.086705 2.128475 3.206433 4.431636 3.452653 8 H 2.197230 1.077256 2.073064 4.872365 3.564200 9 H 2.835806 2.840549 3.192052 2.073607 1.075072 10 H 2.168637 3.458113 4.490386 2.621714 2.134565 11 H 2.161953 2.715444 3.892419 3.187069 2.136464 12 H 1.083628 2.141509 2.642622 3.511217 2.729019 13 H 3.488647 2.092023 1.073454 5.639499 4.494972 14 H 2.767624 2.092284 1.074464 4.725256 3.809233 15 H 3.901691 4.933232 5.541510 1.074800 2.094238 16 H 4.459342 5.007178 5.277303 1.073489 2.091216 6 7 8 9 10 6 C 0.000000 7 H 2.159239 0.000000 8 H 2.867221 2.516503 0.000000 9 H 2.197733 3.851131 3.254831 0.000000 10 H 1.084360 2.418941 3.805111 3.070913 0.000000 11 H 1.087169 2.515190 2.612897 2.557061 1.751583 12 H 2.166402 1.754454 3.075144 3.080685 2.534152 13 H 4.447430 4.105940 2.416195 3.807662 5.429295 14 H 3.865260 3.526859 3.042291 3.393395 4.658893 15 H 2.760320 4.556795 5.467945 3.043433 2.430562 16 H 3.483456 5.382692 5.558217 2.417786 3.693198 11 12 13 14 15 11 H 0.000000 12 H 3.050468 0.000000 13 H 4.596240 3.713327 0.000000 14 H 4.435112 2.455800 1.825229 0.000000 15 H 3.485555 3.767993 6.440862 5.405425 0.000000 16 H 4.096992 4.298156 5.993510 5.097213 1.824433 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 0.659638 0.916451 -0.482129 2 6 0 1.697028 0.135497 0.287141 3 6 0 2.275893 -0.969749 -0.132906 4 6 0 -2.537737 -0.683535 -0.181440 5 6 0 -1.352507 -0.402123 0.317261 6 6 0 -0.702828 0.958156 0.262571 7 1 0 1.010040 1.936398 -0.615747 8 1 0 1.955613 0.539511 1.251707 9 1 0 -0.772872 -1.174105 0.790384 10 1 0 -1.362779 1.659519 -0.235819 11 1 0 -0.536021 1.326012 1.271924 12 1 0 0.515340 0.482905 -1.464710 13 1 0 3.007491 -1.486136 0.459051 14 1 0 2.043577 -1.402302 -1.088626 15 1 0 -3.142739 0.061216 -0.665705 16 1 0 -2.954579 -1.671202 -0.125444 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0072642 1.9302296 1.6596111 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6637315464 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\fc1510\Year 3\3rdyearlabmodule3\BOAT5_TS_321G_MINIMIZE_FRE.chk 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=4687320. SCF Done: E(RHF) = -231.692661222 A.U. after 1 cycles Convg = 0.8577D-09 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.69D+01 2.05D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 8.38D-01 1.38D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.44D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.29D-03 1.33D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 5.07D-04 3.61D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-05 8.56D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.18D-07 1.07D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.46D-09 1.19D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.25D-11 8.57D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 5.05D-13 1.39D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-02 4.46D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-03 2.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-05 7.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 6.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-10 3.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-12 2.32D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.28D-08. Inverted reduced A of dimension 289 with in-core refinement. Isotropic polarizability for W= 0.000000 56.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09975 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65285 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54805 -0.52246 -0.50761 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43552 0.50523 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86675 0.87430 0.94277 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01303 1.02700 1.04079 Alpha virt. eigenvalues -- 1.08678 1.10365 1.11574 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17224 1.19478 1.29576 1.31552 1.34791 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40007 1.40322 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53738 1.59662 1.63878 1.66021 Alpha virt. eigenvalues -- 1.73926 1.77061 2.01319 2.08157 2.33003 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455931 0.270163 -0.078893 0.000540 -0.090460 0.248866 2 C 0.270163 5.288869 0.541985 0.000198 -0.000168 -0.091474 3 C -0.078893 0.541985 5.195642 0.000054 0.000110 0.000614 4 C 0.000540 0.000198 0.000054 5.195737 0.544567 -0.080367 5 C -0.090460 -0.000168 0.000110 0.544567 5.290699 0.265659 6 C 0.248866 -0.091474 0.000614 -0.080367 0.265659 5.462608 7 H 0.386848 -0.048690 0.001060 -0.000026 0.004085 -0.044839 8 H -0.040631 0.397758 -0.041062 0.000000 0.000154 0.000037 9 H -0.001726 0.004259 0.001673 -0.038970 0.394990 -0.039526 10 H -0.037508 0.003525 -0.000048 0.001973 -0.050611 0.393967 11 H -0.048719 -0.001454 0.000180 0.000665 -0.048368 0.383742 12 H 0.388728 -0.048851 0.001849 0.000863 -0.000313 -0.041343 13 H 0.002579 -0.051580 0.395995 0.000000 0.000002 -0.000071 14 H -0.001785 -0.054371 0.399405 0.000004 0.000066 0.000001 15 H 0.000012 -0.000001 0.000000 0.399795 -0.054811 -0.001840 16 H -0.000070 0.000001 0.000000 0.396778 -0.051778 0.002671 7 8 9 10 11 12 1 C 0.386848 -0.040631 -0.001726 -0.037508 -0.048719 0.388728 2 C -0.048690 0.397758 0.004259 0.003525 -0.001454 -0.048851 3 C 0.001060 -0.041062 0.001673 -0.000048 0.000180 0.001849 4 C -0.000026 0.000000 -0.038970 0.001973 0.000665 0.000863 5 C 0.004085 0.000154 0.394990 -0.050611 -0.048368 -0.000313 6 C -0.044839 0.000037 -0.039526 0.393967 0.383742 -0.041343 7 H 0.503829 -0.000654 0.000020 -0.002192 -0.000458 -0.021920 8 H -0.000654 0.460409 0.000078 -0.000037 0.001979 0.002209 9 H 0.000020 0.000078 0.441870 0.002173 -0.000048 0.000339 10 H -0.002192 -0.000037 0.002173 0.491670 -0.023284 -0.000745 11 H -0.000458 0.001979 -0.000048 -0.023284 0.514265 0.003157 12 H -0.021920 0.002209 0.000339 -0.000745 0.003157 0.489416 13 H -0.000063 -0.002097 0.000035 0.000001 0.000000 0.000054 14 H 0.000055 0.002299 0.000050 0.000000 0.000006 0.002247 15 H -0.000001 0.000000 0.002189 0.002396 0.000083 0.000046 16 H 0.000001 0.000000 -0.001941 0.000058 -0.000066 -0.000011 13 14 15 16 1 C 0.002579 -0.001785 0.000012 -0.000070 2 C -0.051580 -0.054371 -0.000001 0.000001 3 C 0.395995 0.399405 0.000000 0.000000 4 C 0.000000 0.000004 0.399795 0.396778 5 C 0.000002 0.000066 -0.054811 -0.051778 6 C -0.000071 0.000001 -0.001840 0.002671 7 H -0.000063 0.000055 -0.000001 0.000001 8 H -0.002097 0.002299 0.000000 0.000000 9 H 0.000035 0.000050 0.002189 -0.001941 10 H 0.000001 0.000000 0.002396 0.000058 11 H 0.000000 0.000006 0.000083 -0.000066 12 H 0.000054 0.002247 0.000046 -0.000011 13 H 0.466354 -0.021372 0.000000 0.000000 14 H -0.021372 0.464952 0.000000 0.000000 15 H 0.000000 0.000000 0.472537 -0.021974 16 H 0.000000 0.000000 -0.021974 0.467856 Mulliken atomic charges: 1 1 C -0.453875 2 C -0.210168 3 C -0.418563 4 C -0.421812 5 C -0.203824 6 C -0.458704 7 H 0.222944 8 H 0.219558 9 H 0.234536 10 H 0.218664 11 H 0.218318 12 H 0.224274 13 H 0.210163 14 H 0.208446 15 H 0.201569 16 H 0.208475 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006657 2 C 0.009389 3 C 0.000046 4 C -0.011768 5 C 0.030712 6 C -0.021722 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.086281 2 C 0.018960 3 C -0.136694 4 C -0.131007 5 C 0.001380 6 C 0.099768 7 H -0.042532 8 H 0.013687 9 H 0.031141 10 H -0.034447 11 H -0.025664 12 H -0.016443 13 H 0.033859 14 H 0.039315 15 H 0.032012 16 H 0.030384 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.027306 2 C 0.032646 3 C -0.063520 4 C -0.068611 5 C 0.032521 6 C 0.039657 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 772.0298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= 0.2968 Z= 0.0517 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0497 YY= -37.4378 ZZ= -39.2183 XY= -0.8902 XZ= 2.1014 YZ= 0.1631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1478 YY= 1.4641 ZZ= -0.3163 XY= -0.8902 XZ= 2.1014 YZ= 0.1631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7514 YYY= -0.4736 ZZZ= 0.0853 XYY= -0.1302 XXY= -4.9263 XXZ= -1.0544 XZZ= 4.0058 YZZ= 0.8146 YYZ= -0.1324 XYZ= 1.8096 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8273 YYYY= -212.9016 ZZZZ= -90.0098 XXXY= -11.2231 XXXZ= 30.2903 YYYX= 2.8053 YYYZ= -1.4230 ZZZX= 2.5794 ZZZY= 2.9696 XXYY= -148.5279 XXZZ= -145.8681 YYZZ= -50.9612 XXYZ= -1.2988 YYXZ= -0.0216 ZZXY= -3.3541 N-N= 2.176637315464D+02 E-N=-9.735442178662D+02 KE= 2.312810069158D+02 Exact polarizability: 68.884 -5.316 58.971 9.050 4.002 42.502 Approx polarizability: 51.608 -4.505 51.030 8.484 4.411 39.061 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.1872 -0.0009 -0.0007 -0.0003 0.6108 0.8203 Low frequencies --- 74.5654 105.0017 130.5516 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 74.5654 105.0017 130.5516 Red. masses -- 2.7446 2.1170 2.2085 Frc consts -- 0.0090 0.0138 0.0222 IR Inten -- 0.0184 0.0504 0.0857 Raman Activ -- 13.1442 6.6545 3.8176 Depolar (P) -- 0.7375 0.7463 0.7449 Depolar (U) -- 0.8489 0.8547 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.01 0.02 0.07 -0.02 0.08 0.11 0.05 2 6 0.02 -0.02 0.05 0.07 0.12 -0.04 -0.08 -0.07 0.08 3 6 0.21 0.09 0.02 -0.15 -0.05 0.10 -0.08 -0.03 -0.04 4 6 -0.20 0.10 0.12 -0.03 0.01 0.05 0.02 -0.08 0.13 5 6 -0.06 -0.05 -0.13 0.07 -0.08 -0.13 0.09 0.01 -0.08 6 6 0.00 -0.07 -0.06 0.04 -0.06 0.03 -0.02 0.06 -0.14 7 1 0.01 -0.06 -0.01 -0.06 0.10 0.00 0.15 0.11 0.25 8 1 -0.14 -0.07 0.11 0.28 0.28 -0.17 -0.22 -0.27 0.19 9 1 0.02 -0.15 -0.39 0.17 -0.17 -0.40 0.21 0.06 -0.16 10 1 0.03 -0.02 -0.03 0.00 -0.01 0.15 -0.02 -0.03 -0.28 11 1 -0.02 -0.13 -0.03 0.06 -0.19 0.07 -0.17 0.16 -0.15 12 1 0.08 -0.08 -0.01 0.02 0.08 -0.02 0.20 0.27 -0.04 13 1 0.21 0.13 0.06 -0.13 -0.03 0.09 -0.21 -0.19 -0.02 14 1 0.38 0.14 -0.05 -0.37 -0.22 0.23 0.04 0.17 -0.16 15 1 -0.28 0.22 0.39 -0.14 0.10 0.32 -0.12 -0.14 0.22 16 1 -0.25 0.12 0.08 -0.01 -0.01 -0.07 0.11 -0.12 0.21 4 5 6 A A A Frequencies -- 290.7096 381.5198 447.0122 Red. masses -- 2.0313 1.9933 1.9661 Frc consts -- 0.1011 0.1709 0.2315 IR Inten -- 0.1903 3.6222 0.7320 Raman Activ -- 3.0702 8.9687 3.4566 Depolar (P) -- 0.7092 0.6858 0.1198 Depolar (U) -- 0.8299 0.8136 0.2139 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.04 0.10 -0.04 -0.08 0.08 -0.02 -0.13 0.03 2 6 0.17 0.05 0.02 0.07 -0.04 0.02 0.00 0.04 0.14 3 6 0.00 -0.01 -0.06 0.05 -0.04 -0.02 -0.10 0.09 -0.07 4 6 -0.10 -0.02 0.00 -0.01 -0.09 -0.01 0.07 0.08 0.00 5 6 -0.11 -0.02 0.04 -0.03 0.13 -0.09 0.09 -0.05 0.01 6 6 -0.04 -0.05 -0.09 -0.07 0.15 0.04 -0.01 -0.03 -0.05 7 1 0.01 0.08 0.22 0.05 -0.14 -0.11 -0.05 -0.17 -0.29 8 1 0.42 0.12 -0.07 0.30 0.08 -0.09 0.07 0.05 0.12 9 1 -0.24 0.03 0.28 0.17 0.15 -0.30 0.11 -0.08 -0.08 10 1 0.03 -0.13 -0.29 0.03 0.20 -0.02 -0.02 -0.16 -0.22 11 1 -0.23 0.09 -0.11 -0.10 0.12 0.06 -0.12 0.15 -0.10 12 1 0.21 0.13 0.04 -0.13 -0.21 0.15 -0.01 -0.43 0.16 13 1 0.11 -0.04 -0.22 0.25 0.08 -0.17 0.01 -0.05 -0.32 14 1 -0.27 -0.04 0.03 -0.16 -0.15 0.08 -0.33 0.26 -0.09 15 1 0.02 -0.08 -0.24 -0.30 -0.21 0.18 0.14 0.22 0.12 16 1 -0.20 0.03 0.20 0.30 -0.24 -0.10 -0.04 0.12 -0.14 7 8 9 A A A Frequencies -- 505.4825 678.9514 761.5571 Red. masses -- 1.8144 1.4511 1.4997 Frc consts -- 0.2731 0.3941 0.5125 IR Inten -- 0.5881 6.3293 19.9914 Raman Activ -- 4.3179 8.3049 10.2259 Depolar (P) -- 0.7498 0.5484 0.7500 Depolar (U) -- 0.8570 0.7083 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 0.06 0.05 0.02 -0.03 0.06 -0.02 -0.05 2 6 -0.02 -0.06 -0.08 0.11 0.05 -0.03 -0.09 -0.03 0.03 3 6 0.08 -0.06 0.02 0.00 -0.03 0.00 -0.02 0.04 0.00 4 6 0.07 0.09 0.00 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 5 6 0.08 -0.05 0.04 -0.06 -0.02 0.10 -0.07 0.01 0.12 6 6 -0.12 0.01 -0.03 -0.04 0.02 0.03 0.07 -0.02 -0.04 7 1 -0.04 0.04 0.24 -0.08 0.05 -0.17 0.11 0.00 0.28 8 1 0.13 0.04 -0.16 -0.12 -0.15 0.11 0.03 0.14 -0.07 9 1 0.14 -0.07 -0.08 0.05 -0.10 -0.17 0.03 -0.09 -0.15 10 1 -0.17 -0.22 -0.29 -0.03 -0.11 -0.16 0.07 -0.01 -0.02 11 1 -0.32 0.27 -0.09 -0.10 0.25 -0.05 0.25 0.08 -0.10 12 1 -0.10 0.22 -0.02 -0.01 -0.10 0.03 0.24 0.22 -0.18 13 1 0.22 0.19 0.07 -0.36 -0.33 0.20 0.26 0.23 -0.18 14 1 0.07 -0.31 0.14 0.24 0.17 -0.15 -0.22 -0.06 0.10 15 1 0.17 0.27 0.15 -0.12 0.08 0.25 -0.16 0.05 0.26 16 1 -0.05 0.13 -0.21 0.13 -0.10 -0.45 0.20 -0.14 -0.47 10 11 12 A A A Frequencies -- 885.7635 902.8577 1040.6477 Red. masses -- 2.2945 2.0440 1.7119 Frc consts -- 1.0607 0.9817 1.0923 IR Inten -- 1.9204 1.7995 2.6264 Raman Activ -- 14.8694 2.6037 1.9737 Depolar (P) -- 0.1873 0.6494 0.7466 Depolar (U) -- 0.3156 0.7874 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.14 0.15 -0.10 -0.05 -0.06 -0.09 0.13 -0.06 2 6 -0.03 0.07 -0.13 0.10 0.01 0.06 0.01 -0.04 0.07 3 6 -0.05 0.05 -0.01 0.04 -0.03 0.02 0.04 -0.05 0.03 4 6 0.03 0.04 0.00 0.07 0.06 0.02 -0.01 0.06 -0.02 5 6 0.00 0.12 -0.03 0.01 0.12 0.01 0.00 0.02 -0.01 6 6 0.12 -0.13 0.00 -0.13 -0.12 -0.08 0.10 -0.07 0.04 7 1 -0.21 -0.05 0.33 -0.30 0.07 0.32 -0.16 0.13 -0.22 8 1 -0.12 0.00 -0.07 0.00 0.02 0.09 -0.02 -0.01 0.07 9 1 -0.07 0.03 -0.07 0.11 0.19 -0.02 -0.23 -0.19 -0.06 10 1 0.33 -0.18 -0.36 -0.16 0.11 0.28 -0.04 -0.35 -0.18 11 1 -0.13 0.11 -0.05 0.23 -0.36 -0.05 -0.09 0.23 -0.05 12 1 -0.06 0.07 0.07 0.20 0.21 -0.21 -0.25 0.01 0.01 13 1 -0.26 0.09 0.28 -0.07 -0.32 -0.10 0.24 -0.11 -0.26 14 1 0.19 -0.04 -0.03 -0.07 0.19 -0.06 -0.14 0.08 0.01 15 1 -0.21 -0.16 -0.01 -0.01 0.00 0.04 -0.31 -0.23 -0.06 16 1 0.31 -0.08 0.11 0.24 -0.01 -0.02 0.33 -0.08 0.18 13 14 15 A A A Frequencies -- 1065.7618 1082.5229 1110.5450 Red. masses -- 1.7272 1.9937 1.2484 Frc consts -- 1.1559 1.3765 0.9071 IR Inten -- 4.3297 8.8045 92.6780 Raman Activ -- 4.7904 10.7009 1.4183 Depolar (P) -- 0.7452 0.4811 0.7126 Depolar (U) -- 0.8540 0.6497 0.8322 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.06 0.00 0.14 -0.10 -0.10 0.01 -0.01 -0.01 2 6 -0.04 -0.01 0.00 -0.02 0.01 -0.03 0.00 0.00 -0.01 3 6 -0.05 0.01 -0.04 0.00 0.02 0.04 -0.02 -0.02 0.02 4 6 0.03 0.07 0.02 0.02 0.03 -0.03 -0.06 0.03 0.12 5 6 0.00 0.06 0.01 0.02 0.01 -0.04 0.01 -0.01 -0.02 6 6 -0.12 -0.12 0.00 -0.12 0.00 0.16 0.00 0.01 0.02 7 1 0.08 0.03 -0.33 0.28 -0.10 0.24 0.03 -0.02 0.04 8 1 0.14 -0.19 0.02 -0.20 0.29 -0.11 0.03 0.10 -0.05 9 1 -0.07 0.03 0.02 -0.07 -0.05 -0.03 0.12 -0.07 -0.26 10 1 -0.21 -0.12 0.13 -0.13 -0.20 -0.11 -0.01 -0.01 -0.01 11 1 -0.16 -0.25 0.06 -0.30 0.19 0.12 -0.05 0.03 0.01 12 1 0.21 -0.31 0.15 0.06 0.21 -0.23 -0.02 0.03 -0.02 13 1 0.08 0.39 0.13 0.02 -0.16 -0.16 0.09 0.02 -0.08 14 1 0.19 -0.26 0.03 -0.17 0.27 -0.03 0.13 0.17 -0.10 15 1 -0.13 -0.10 -0.02 -0.13 -0.08 0.00 0.32 -0.19 -0.69 16 1 0.33 -0.06 -0.01 0.04 0.05 0.37 0.19 -0.10 -0.38 16 17 18 A A A Frequencies -- 1113.8784 1166.5101 1168.5910 Red. masses -- 1.2460 1.1668 1.2074 Frc consts -- 0.9109 0.9355 0.9715 IR Inten -- 58.6726 1.0050 3.3507 Raman Activ -- 1.9788 5.5904 2.6117 Depolar (P) -- 0.7394 0.7324 0.6813 Depolar (U) -- 0.8502 0.8455 0.8105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 0.01 0.00 -0.01 0.01 0.00 2 6 0.01 0.01 0.00 -0.05 -0.03 0.01 -0.06 -0.05 0.05 3 6 -0.10 -0.08 0.06 0.04 0.02 0.00 0.04 0.04 -0.04 4 6 0.02 -0.02 -0.03 -0.02 0.01 0.05 0.01 0.01 -0.03 5 6 -0.01 0.00 0.01 0.03 -0.01 -0.07 -0.02 -0.01 0.05 6 6 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.01 -0.01 7 1 -0.04 0.01 0.02 0.10 -0.02 -0.02 0.05 -0.01 0.01 8 1 0.22 0.16 -0.12 0.22 0.28 -0.19 0.55 0.30 -0.26 9 1 0.00 0.03 0.05 -0.26 0.16 0.57 0.08 -0.16 -0.32 10 1 0.03 0.03 0.00 0.04 0.01 -0.03 -0.10 -0.04 0.06 11 1 0.03 -0.01 -0.01 -0.11 -0.11 0.05 0.11 0.06 -0.05 12 1 -0.02 0.00 0.01 -0.13 0.01 0.02 0.04 -0.03 0.01 13 1 0.32 0.24 -0.19 -0.17 -0.22 0.05 -0.36 -0.19 0.25 14 1 0.57 0.43 -0.33 0.02 0.14 -0.05 0.16 0.02 -0.06 15 1 -0.06 0.07 0.19 -0.06 0.06 0.18 -0.05 -0.08 -0.10 16 1 -0.09 0.04 0.10 0.18 -0.10 -0.40 -0.01 0.04 0.26 19 20 21 A A A Frequencies -- 1222.3376 1269.0883 1373.4129 Red. masses -- 1.5114 1.7417 1.3085 Frc consts -- 1.3305 1.6527 1.4542 IR Inten -- 2.9756 4.0914 0.5428 Raman Activ -- 0.7559 5.7462 13.1136 Depolar (P) -- 0.5352 0.3196 0.5706 Depolar (U) -- 0.6973 0.4844 0.7266 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.02 0.00 0.00 0.12 -0.03 -0.02 -0.07 2 6 -0.06 -0.02 -0.04 0.00 0.03 -0.10 0.08 0.00 0.08 3 6 0.05 -0.01 0.04 0.02 -0.01 0.05 -0.05 0.03 -0.04 4 6 0.02 -0.06 -0.01 0.02 0.07 -0.02 0.01 0.01 0.00 5 6 -0.05 0.10 0.05 0.00 -0.09 0.07 -0.02 0.00 0.03 6 6 0.01 -0.10 -0.02 -0.01 0.05 -0.13 0.03 0.00 -0.03 7 1 0.03 0.04 -0.20 0.39 -0.15 -0.07 0.43 -0.16 0.08 8 1 -0.12 0.21 -0.12 -0.29 0.12 -0.06 0.08 -0.10 0.12 9 1 0.33 0.21 -0.24 -0.14 -0.28 -0.08 0.01 -0.03 -0.05 10 1 0.23 0.04 -0.11 -0.14 0.17 0.22 0.05 0.03 -0.02 11 1 -0.31 -0.28 0.10 0.05 -0.28 -0.01 -0.37 -0.28 0.14 12 1 -0.29 -0.06 0.13 -0.13 -0.06 0.17 -0.52 0.30 -0.14 13 1 0.05 -0.21 -0.15 0.05 -0.18 -0.14 -0.08 0.21 0.16 14 1 -0.18 0.16 0.01 -0.14 0.21 -0.02 0.10 -0.11 0.00 15 1 0.23 0.16 0.05 -0.25 -0.16 -0.02 -0.01 0.00 0.02 16 1 -0.25 0.06 -0.02 0.31 -0.04 0.14 0.06 -0.01 0.00 22 23 24 A A A Frequencies -- 1401.1091 1462.3798 1466.1017 Red. masses -- 1.2352 1.2498 1.2666 Frc consts -- 1.4287 1.5748 1.6041 IR Inten -- 0.8838 0.2934 0.4524 Raman Activ -- 16.5900 31.0193 30.9473 Depolar (P) -- 0.6678 0.7498 0.2443 Depolar (U) -- 0.8008 0.8570 0.3927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.04 -0.02 0.00 0.01 0.01 0.00 0.01 2 6 0.02 0.01 -0.03 0.01 0.03 0.06 0.02 0.02 0.05 3 6 -0.01 0.01 0.01 0.00 -0.06 -0.07 -0.01 -0.04 -0.06 4 6 -0.02 -0.05 0.00 0.04 -0.03 0.03 -0.07 0.05 -0.05 5 6 0.00 0.09 -0.03 -0.03 0.04 -0.01 0.04 -0.05 0.03 6 6 0.05 -0.04 0.00 0.04 0.03 -0.01 0.00 -0.01 0.00 7 1 0.49 -0.18 0.01 -0.06 0.02 0.01 -0.02 0.02 0.01 8 1 -0.02 -0.04 0.01 -0.40 0.53 -0.04 -0.31 0.40 -0.02 9 1 0.03 0.13 0.01 -0.35 -0.26 -0.11 0.54 0.40 0.17 10 1 -0.55 -0.46 0.19 -0.11 -0.04 0.07 -0.05 -0.06 0.02 11 1 0.17 0.16 -0.10 -0.23 -0.09 0.08 0.09 0.05 -0.03 12 1 0.02 -0.03 0.05 0.24 -0.06 0.00 -0.09 0.00 0.03 13 1 -0.02 -0.01 0.01 0.00 -0.03 -0.03 -0.01 0.02 0.01 14 1 -0.01 0.06 -0.01 0.21 -0.29 -0.03 0.15 -0.22 -0.02 15 1 0.07 0.06 0.03 0.18 0.11 0.07 -0.31 -0.18 -0.10 16 1 -0.20 0.02 -0.11 -0.02 0.00 -0.02 -0.01 0.01 -0.01 25 26 27 A A A Frequencies -- 1479.2339 1506.8689 1613.5613 Red. masses -- 1.2490 1.3152 1.1752 Frc consts -- 1.6103 1.7595 1.8027 IR Inten -- 1.2609 3.5056 2.8623 Raman Activ -- 5.9676 3.0808 15.9771 Depolar (P) -- 0.6385 0.7500 0.2885 Depolar (U) -- 0.7794 0.8571 0.4478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 -0.03 0.08 -0.06 0.00 0.02 -0.01 -0.02 2 6 -0.02 0.01 -0.03 -0.02 -0.02 -0.02 -0.06 0.08 0.00 3 6 0.01 0.00 0.02 0.00 0.01 0.02 0.00 0.02 0.02 4 6 -0.02 0.02 -0.02 -0.02 0.00 -0.01 0.01 -0.01 0.01 5 6 0.00 -0.03 0.03 0.02 0.01 0.02 0.04 0.03 0.02 6 6 0.07 0.03 0.02 0.08 0.08 -0.05 -0.02 0.01 0.00 7 1 0.18 -0.08 -0.02 -0.57 0.17 0.08 0.07 -0.01 0.17 8 1 0.12 -0.14 0.00 0.08 -0.09 -0.02 0.16 -0.18 0.06 9 1 0.22 0.15 0.05 0.03 0.00 0.01 -0.09 -0.10 -0.03 10 1 0.05 -0.03 -0.04 -0.48 -0.24 0.23 0.03 -0.05 -0.13 11 1 -0.49 -0.20 0.20 -0.33 -0.20 0.13 0.08 -0.15 0.03 12 1 0.68 -0.12 -0.09 -0.17 0.06 -0.01 -0.14 -0.07 0.04 13 1 0.01 -0.10 -0.06 0.01 0.04 0.02 0.07 -0.41 -0.42 14 1 0.00 0.04 0.00 -0.09 0.10 0.01 0.34 -0.38 0.10 15 1 -0.12 -0.06 -0.02 -0.12 -0.08 -0.01 -0.19 -0.19 -0.04 16 1 0.02 0.00 -0.01 -0.11 0.02 -0.08 -0.26 0.09 -0.15 28 29 30 A A A Frequencies -- 1618.3284 1648.5151 1649.5488 Red. masses -- 1.1854 1.0901 1.0987 Frc consts -- 1.8291 1.7455 1.7614 IR Inten -- 2.1590 14.1246 4.4111 Raman Activ -- 17.2199 18.5059 6.5544 Depolar (P) -- 0.7047 0.7415 0.6468 Depolar (U) -- 0.8268 0.8515 0.7855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.00 0.02 -0.05 -0.01 0.04 -0.05 2 6 0.03 -0.04 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 3 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 4 6 0.02 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 5 6 0.08 0.05 0.03 0.02 0.00 0.00 -0.01 -0.01 0.00 6 6 -0.03 -0.01 0.01 0.02 -0.06 -0.02 0.00 0.05 0.01 7 1 0.03 -0.01 -0.10 0.06 0.05 0.41 0.04 0.08 0.53 8 1 -0.09 0.10 -0.03 0.00 -0.01 0.00 -0.05 0.04 0.00 9 1 -0.17 -0.19 -0.04 -0.03 -0.03 0.01 0.02 0.01 -0.01 10 1 0.14 0.04 -0.14 0.05 0.34 0.44 -0.02 -0.23 -0.33 11 1 0.06 -0.12 0.03 -0.33 0.42 -0.12 0.20 -0.33 0.10 12 1 0.11 0.02 -0.02 -0.10 -0.38 0.16 -0.08 -0.51 0.21 13 1 -0.04 0.23 0.23 0.00 0.02 0.02 -0.01 0.11 0.11 14 1 -0.19 0.21 -0.06 -0.02 0.02 0.00 -0.10 0.10 -0.03 15 1 -0.37 -0.37 -0.08 -0.08 -0.07 -0.01 0.07 0.06 0.01 16 1 -0.49 0.18 -0.28 -0.09 0.03 -0.06 0.08 -0.03 0.05 31 32 33 A A A Frequencies -- 1855.3377 1856.2225 3187.2751 Red. masses -- 4.0185 4.0191 1.0634 Frc consts -- 8.1500 8.1591 6.3647 IR Inten -- 6.9594 7.0144 22.0682 Raman Activ -- 23.2103 24.5312 57.5374 Depolar (P) -- 0.1498 0.1558 0.5113 Depolar (U) -- 0.2606 0.2696 0.6766 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.01 0.01 0.01 0.00 0.01 0.03 -0.01 2 6 -0.20 0.32 0.07 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.16 -0.30 -0.10 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.32 0.09 0.13 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 -0.33 -0.13 -0.13 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 0.04 0.02 0.01 0.01 -0.04 -0.04 7 1 0.12 -0.06 0.06 -0.01 0.01 0.01 -0.14 -0.42 0.05 8 1 0.28 -0.20 0.23 -0.01 0.01 -0.01 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.16 0.38 -0.02 -0.01 0.00 0.00 10 1 0.00 0.00 0.03 -0.12 -0.12 0.00 -0.24 0.25 -0.20 11 1 -0.02 0.02 -0.01 0.07 0.10 -0.03 0.13 0.26 0.74 12 1 -0.12 0.09 -0.04 -0.02 -0.01 0.01 0.01 0.04 0.06 13 1 0.12 0.16 0.43 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 -0.36 0.26 -0.28 0.01 -0.01 0.01 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 -0.21 -0.49 0.02 0.01 -0.01 0.01 16 1 -0.01 0.01 -0.01 -0.25 0.36 -0.20 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 3196.1926 3237.5849 3251.0362 Red. masses -- 1.0640 1.0966 1.0978 Frc consts -- 6.4043 6.7726 6.8362 IR Inten -- 32.0788 23.0634 19.7056 Raman Activ -- 145.9679 98.3570 33.6906 Depolar (P) -- 0.1225 0.5736 0.6047 Depolar (U) -- 0.2182 0.7290 0.7537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.04 -0.01 -0.03 -0.02 -0.02 -0.05 -0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 -0.03 0.05 -0.04 0.06 -0.02 0.01 -0.03 7 1 0.25 0.74 -0.08 0.09 0.25 -0.04 0.10 0.29 -0.05 8 1 0.00 -0.01 -0.02 -0.01 -0.02 -0.04 -0.04 -0.07 -0.15 9 1 -0.01 0.01 -0.01 0.05 -0.06 0.04 -0.02 0.02 -0.01 10 1 -0.03 0.03 -0.03 -0.53 0.56 -0.40 0.18 -0.18 0.13 11 1 0.07 0.15 0.42 -0.04 -0.11 -0.27 0.03 0.08 0.22 12 1 -0.06 -0.18 -0.37 0.04 0.11 0.25 0.11 0.34 0.77 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 14 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.03 15 1 0.00 0.00 0.00 0.01 -0.02 0.01 -0.01 0.01 -0.01 16 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3301.4170 3307.7583 3315.7140 Red. masses -- 1.0747 1.0609 1.0790 Frc consts -- 6.9012 6.8390 6.9892 IR Inten -- 22.1165 13.4515 5.1745 Raman Activ -- 27.6445 65.8774 125.1557 Depolar (P) -- 0.7458 0.1161 0.1398 Depolar (U) -- 0.8544 0.2080 0.2452 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.03 -0.06 0.00 0.00 0.00 0.00 -0.03 -0.04 3 6 0.02 -0.03 0.00 0.00 0.00 0.00 -0.02 0.05 0.03 4 6 0.00 0.00 0.00 -0.06 -0.01 -0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.07 -0.01 0.00 0.00 0.00 0.01 0.04 -0.01 8 1 0.20 0.31 0.73 0.00 0.00 0.01 0.12 0.19 0.45 9 1 0.00 0.01 0.00 0.11 -0.15 0.09 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.03 -0.03 0.02 0.00 0.00 0.00 11 1 0.00 0.01 0.03 0.00 0.00 0.01 0.00 0.01 0.02 12 1 0.02 0.06 0.13 0.00 0.00 0.00 0.01 0.01 0.03 13 1 -0.30 0.21 -0.25 0.00 0.00 0.00 0.33 -0.23 0.27 14 1 0.07 0.12 0.28 0.00 0.00 0.00 -0.16 -0.28 -0.63 15 1 0.00 0.01 0.00 0.41 -0.52 0.33 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 0.24 0.59 -0.04 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3334.0094 3384.3276 3386.3150 Red. masses -- 1.0936 1.1132 1.1142 Frc consts -- 7.1621 7.5123 7.5277 IR Inten -- 4.2742 23.1704 21.1855 Raman Activ -- 71.7211 60.6540 69.4187 Depolar (P) -- 0.3177 0.5761 0.6133 Depolar (U) -- 0.4822 0.7311 0.7603 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 0.08 4 6 -0.02 0.02 -0.01 0.00 0.09 -0.02 0.00 0.00 0.00 5 6 0.05 -0.05 0.04 -0.01 0.02 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.04 -0.06 -0.14 9 1 -0.51 0.67 -0.41 0.14 -0.18 0.11 0.01 -0.01 0.01 10 1 -0.03 0.04 -0.03 0.01 -0.02 0.01 0.00 0.00 0.00 11 1 -0.01 -0.02 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 13 1 0.00 0.00 0.00 0.02 -0.01 0.02 -0.52 0.37 -0.41 14 1 0.00 0.00 0.00 0.00 0.01 0.02 -0.13 -0.26 -0.55 15 1 0.18 -0.22 0.15 0.34 -0.40 0.26 0.01 -0.01 0.01 16 1 -0.03 -0.06 0.00 -0.30 -0.70 0.04 -0.01 -0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 257.55290 934.987861087.44827 X 0.99995 -0.00733 0.00732 Y 0.00731 0.99997 0.00336 Z -0.00735 -0.00330 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33630 0.09264 0.07965 Rotational constants (GHZ): 7.00726 1.93023 1.65961 Zero-point vibrational energy 402161.2 (Joules/Mol) 96.11884 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.28 151.07 187.83 418.27 548.92 (Kelvin) 643.15 727.28 976.86 1095.71 1274.41 1299.01 1497.26 1533.39 1557.51 1597.82 1602.62 1678.35 1681.34 1758.67 1825.93 1976.03 2015.88 2104.04 2109.39 2128.29 2168.05 2321.55 2328.41 2371.84 2373.33 2669.41 2670.69 4585.77 4598.60 4658.16 4677.51 4750.00 4759.12 4770.57 4796.89 4869.29 4872.15 Zero-point correction= 0.153175 (Hartree/Particle) Thermal correction to Energy= 0.160014 Thermal correction to Enthalpy= 0.160959 Thermal correction to Gibbs Free Energy= 0.122021 Sum of electronic and zero-point Energies= -231.539486 Sum of electronic and thermal Energies= -231.532647 Sum of electronic and thermal Enthalpies= -231.531703 Sum of electronic and thermal Free Energies= -231.570640 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.411 23.266 81.951 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.062 Vibrational 98.633 17.305 15.759 Vibration 1 0.599 1.966 4.029 Vibration 2 0.605 1.945 3.359 Vibration 3 0.612 1.923 2.938 Vibration 4 0.687 1.691 1.470 Vibration 5 0.751 1.510 1.033 Vibration 6 0.806 1.367 0.805 Vibration 7 0.861 1.238 0.645 Q Log10(Q) Ln(Q) Total Bot 0.748673D-56 -56.125708 -129.234218 Total V=0 0.213701D+15 14.329806 32.995598 Vib (Bot) 0.139832D-68 -68.854392 -158.543096 Vib (Bot) 1 0.276417D+01 0.441564 1.016739 Vib (Bot) 2 0.195258D+01 0.290609 0.669153 Vib (Bot) 3 0.156135D+01 0.193501 0.445553 Vib (Bot) 4 0.657561D+00 -0.182064 -0.419218 Vib (Bot) 5 0.473405D+00 -0.324767 -0.747805 Vib (Bot) 6 0.384559D+00 -0.415037 -0.955659 Vib (Bot) 7 0.323556D+00 -0.490051 -1.128384 Vib (V=0) 0.399137D+02 1.601122 3.686719 Vib (V=0) 1 0.330902D+01 0.519700 1.196653 Vib (V=0) 2 0.251558D+01 0.400639 0.922505 Vib (V=0) 3 0.213946D+01 0.330304 0.760553 Vib (V=0) 4 0.132607D+01 0.122565 0.282217 Vib (V=0) 5 0.118856D+01 0.075020 0.172741 Vib (V=0) 6 0.113078D+01 0.053379 0.122909 Vib (V=0) 7 0.109556D+01 0.039635 0.091263 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.183184D+06 5.262887 12.118245 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000084 -0.000000342 -0.000002053 2 6 -0.000011019 0.000000404 0.000001803 3 6 0.000010233 -0.000007147 0.000001553 4 6 -0.000004372 -0.000018778 0.000008633 5 6 0.000001802 0.000013012 -0.000009527 6 6 -0.000002148 -0.000003473 0.000007113 7 1 0.000003082 0.000000286 0.000000116 8 1 -0.000000938 0.000002425 -0.000000276 9 1 0.000003495 -0.000001655 0.000000216 10 1 0.000002878 0.000002385 -0.000001234 11 1 -0.000001461 -0.000000673 0.000000021 12 1 0.000001637 -0.000001327 0.000000738 13 1 0.000000887 0.000003307 -0.000001312 14 1 -0.000007063 0.000002235 -0.000002360 15 1 0.000004450 0.000005911 -0.000003390 16 1 -0.000001547 0.000003430 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018778 RMS 0.000005150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006106 RMS 0.000002104 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00093 0.00138 0.00216 0.00970 0.01177 Eigenvalues --- 0.01765 0.02198 0.02423 0.02590 0.03163 Eigenvalues --- 0.03415 0.03784 0.05085 0.05218 0.06134 Eigenvalues --- 0.06942 0.07751 0.08611 0.08869 0.09337 Eigenvalues --- 0.09934 0.10413 0.12101 0.14085 0.14559 Eigenvalues --- 0.15203 0.20280 0.25666 0.29421 0.31065 Eigenvalues --- 0.36248 0.36395 0.37370 0.37614 0.38720 Eigenvalues --- 0.39254 0.39354 0.39385 0.39892 0.39919 Eigenvalues --- 0.67101 0.71820 Angle between quadratic step and forces= 62.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85208 -0.00001 0.00000 -0.00001 -0.00001 2.85207 R2 2.93524 0.00000 0.00000 -0.00001 -0.00001 2.93524 R3 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R4 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R5 2.48777 0.00000 0.00000 0.00001 0.00001 2.48777 R6 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R7 9.11297 0.00000 0.00000 0.00006 0.00006 9.11303 R8 2.02853 0.00000 0.00000 -0.00001 -0.00001 2.02853 R9 2.03044 0.00000 0.00000 0.00000 0.00000 2.03045 R10 2.48746 0.00000 0.00000 0.00000 0.00000 2.48746 R11 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 R12 2.02860 0.00000 0.00000 -0.00001 -0.00001 2.02859 R13 2.85056 0.00000 0.00000 -0.00002 -0.00002 2.85055 R14 2.03159 0.00000 0.00000 0.00001 0.00001 2.03160 R15 2.04914 0.00000 0.00000 0.00000 0.00000 2.04915 R16 2.05445 0.00000 0.00000 0.00000 0.00000 2.05445 A1 1.95244 0.00000 0.00000 0.00001 0.00001 1.95244 A2 1.90360 0.00000 0.00000 -0.00002 -0.00002 1.90358 A3 1.92482 0.00000 0.00000 -0.00002 -0.00002 1.92481 A4 1.89293 0.00000 0.00000 0.00003 0.00003 1.89295 A5 1.90569 0.00000 0.00000 0.00000 0.00000 1.90570 A6 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A7 2.18221 0.00000 0.00000 -0.00003 -0.00003 2.18218 A8 2.01231 0.00000 0.00000 0.00000 0.00000 2.01232 A9 2.08864 0.00000 0.00000 0.00003 0.00003 2.08868 A10 1.06383 0.00000 0.00000 -0.00001 -0.00001 1.06382 A11 2.12656 0.00000 0.00000 0.00002 0.00002 2.12658 A12 2.12553 0.00000 0.00000 -0.00006 -0.00006 2.12547 A13 2.36656 0.00000 0.00000 0.00007 0.00007 2.36663 A14 1.36854 0.00000 0.00000 -0.00009 -0.00009 1.36845 A15 2.03108 0.00000 0.00000 0.00004 0.00004 2.03113 A16 0.47364 0.00000 0.00000 -0.00007 -0.00007 0.47357 A17 2.22375 -0.00001 0.00000 0.00000 0.00000 2.22375 A18 1.90972 0.00000 0.00000 0.00002 0.00002 1.90974 A19 2.12870 -0.00001 0.00000 -0.00007 -0.00007 2.12863 A20 2.12536 0.00000 0.00000 0.00004 0.00004 2.12540 A21 2.02912 0.00000 0.00000 0.00003 0.00003 2.02915 A22 2.17348 0.00000 0.00000 0.00004 0.00004 2.17352 A23 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A24 2.01671 0.00000 0.00000 -0.00004 -0.00004 2.01667 A25 1.95084 0.00000 0.00000 -0.00003 -0.00003 1.95081 A26 1.90801 0.00000 0.00000 -0.00001 -0.00001 1.90799 A27 1.89613 0.00000 0.00000 0.00002 0.00002 1.89615 A28 1.91538 0.00000 0.00000 0.00004 0.00004 1.91542 A29 1.91510 0.00000 0.00000 -0.00001 -0.00001 1.91509 A30 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 D1 2.04562 0.00000 0.00000 0.00004 0.00004 2.04566 D2 -1.09013 0.00000 0.00000 -0.00006 -0.00006 -1.09020 D3 -2.14357 0.00000 0.00000 0.00006 0.00006 -2.14351 D4 1.00386 0.00000 0.00000 -0.00004 -0.00004 1.00382 D5 -0.07894 0.00000 0.00000 0.00004 0.00004 -0.07890 D6 3.06849 0.00000 0.00000 -0.00006 -0.00006 3.06843 D7 -1.18135 0.00000 0.00000 0.00000 0.00000 -1.18135 D8 2.97771 0.00000 0.00000 -0.00002 -0.00002 2.97769 D9 0.93436 0.00000 0.00000 -0.00002 -0.00002 0.93434 D10 3.00160 0.00000 0.00000 0.00001 0.00001 3.00160 D11 0.87748 0.00000 0.00000 -0.00001 -0.00001 0.87746 D12 -1.16588 0.00000 0.00000 -0.00002 -0.00002 -1.16589 D13 0.95417 0.00000 0.00000 -0.00001 -0.00001 0.95416 D14 -1.16995 0.00000 0.00000 -0.00003 -0.00003 -1.16998 D15 3.06989 0.00000 0.00000 -0.00004 -0.00004 3.06985 D16 -0.90309 0.00000 0.00000 -0.00004 -0.00004 -0.90313 D17 -3.13885 0.00000 0.00000 -0.00012 -0.00012 -3.13897 D18 0.00600 0.00000 0.00000 -0.00013 -0.00013 0.00587 D19 2.23243 0.00000 0.00000 0.00006 0.00006 2.23249 D20 -0.00334 0.00000 0.00000 -0.00001 -0.00001 -0.00335 D21 3.14152 0.00000 0.00000 -0.00003 -0.00003 3.14149 D22 -0.56623 0.00000 0.00000 0.00016 0.00016 -0.56606 D23 0.97352 0.00000 0.00000 -0.00005 -0.00005 0.97347 D24 -2.70306 0.00000 0.00000 0.00004 0.00004 -2.70302 D25 1.30449 0.00000 0.00000 0.00016 0.00016 1.30466 D26 2.84424 0.00000 0.00000 -0.00005 -0.00005 2.84419 D27 -0.83234 0.00000 0.00000 0.00004 0.00004 -0.83230 D28 -2.95378 0.00000 0.00000 0.00015 0.00015 -2.95363 D29 -1.41403 0.00000 0.00000 -0.00006 -0.00006 -1.41409 D30 1.19257 0.00000 0.00000 0.00003 0.00003 1.19260 D31 1.91960 0.00000 0.00000 0.00022 0.00022 1.91981 D32 -1.20494 0.00000 0.00000 0.00018 0.00018 -1.20476 D33 -0.01145 0.00000 0.00000 0.00009 0.00009 -0.01136 D34 -3.13599 0.00000 0.00000 0.00006 0.00006 -3.13593 D35 3.13169 0.00000 0.00000 0.00007 0.00007 3.13175 D36 0.00715 0.00000 0.00000 0.00003 0.00003 0.00718 D37 -2.10900 0.00000 0.00000 -0.00017 -0.00017 -2.10917 D38 0.01087 0.00000 0.00000 -0.00018 -0.00018 0.01069 D39 2.06950 0.00000 0.00000 -0.00016 -0.00016 2.06934 D40 1.01621 0.00000 0.00000 -0.00014 -0.00014 1.01607 D41 3.13607 0.00000 0.00000 -0.00015 -0.00015 3.13593 D42 -1.08848 0.00000 0.00000 -0.00013 -0.00013 -1.08861 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000284 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-3.025819D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5093 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5533 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0867 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0836 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3165 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0773 -DE/DX = 0.0 ! ! R7 R(3,4) 4.8224 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0735 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0745 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3163 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0748 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0735 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5085 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0751 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0844 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.8663 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.0683 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.2843 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.4566 -DE/DX = 0.0 ! ! A5 A(6,1,12) 109.1882 -DE/DX = 0.0 ! ! A6 A(7,1,12) 107.8758 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0315 -DE/DX = 0.0 ! ! A8 A(1,2,8) 115.2972 -DE/DX = 0.0 ! ! A9 A(3,2,8) 119.6705 -DE/DX = 0.0 ! ! A10 A(2,3,4) 60.9528 -DE/DX = 0.0 ! ! A11 A(2,3,13) 121.8431 -DE/DX = 0.0 ! ! A12 A(2,3,14) 121.7841 -DE/DX = 0.0 ! ! A13 A(4,3,13) 135.5941 -DE/DX = 0.0 ! ! A14 A(4,3,14) 78.4114 -DE/DX = 0.0 ! ! A15 A(13,3,14) 116.3725 -DE/DX = 0.0 ! ! A16 A(3,4,5) 27.1379 -DE/DX = 0.0 ! ! A17 A(3,4,15) 127.4116 -DE/DX = 0.0 ! ! A18 A(3,4,16) 109.4188 -DE/DX = 0.0 ! ! A19 A(5,4,15) 121.9654 -DE/DX = 0.0 ! ! A20 A(5,4,16) 121.7743 -DE/DX = 0.0 ! ! A21 A(15,4,16) 116.2603 -DE/DX = 0.0 ! ! A22 A(4,5,6) 124.5314 -DE/DX = 0.0 ! ! A23 A(4,5,9) 119.9131 -DE/DX = 0.0 ! ! A24 A(6,5,9) 115.549 -DE/DX = 0.0 ! ! A25 A(1,6,5) 111.7747 -DE/DX = 0.0 ! ! A26 A(1,6,10) 109.3208 -DE/DX = 0.0 ! ! A27 A(1,6,11) 108.6403 -DE/DX = 0.0 ! ! A28 A(5,6,10) 109.7431 -DE/DX = 0.0 ! ! A29 A(5,6,11) 109.7274 -DE/DX = 0.0 ! ! A30 A(10,6,11) 107.5325 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 117.2053 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -62.46 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -122.8177 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 57.517 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -4.5231 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 175.8116 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -67.6865 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 170.6103 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 53.5349 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 171.9788 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 50.2757 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -66.7997 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 54.6701 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -67.033 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 175.8916 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -51.7432 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -179.8431 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 0.3438 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 127.9085 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -0.1913 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 179.9956 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -32.4424 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 55.7787 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -154.8739 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 74.742 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 162.9631 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -47.6895 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -169.2391 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -81.018 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 68.3294 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 109.9849 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -69.0378 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -0.6562 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) -179.6789 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 179.4324 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 0.4096 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -120.8367 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 0.6227 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 118.5737 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 58.2244 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 179.6838 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -62.3652 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-120|Freq|RHF|3-21G|C6H10|FC1510|07-Feb-2013|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||BOAT_TS_321G_MI NIMIZE||0,1|C,0.708657823,0.8857003846,-0.5132719268|C,1.645745131,0.2 411119261,0.4788057646|C,2.3034686013,-0.8814277131,0.2778192822|C,-2. 4610534011,-0.7947339338,-0.4618565983|C,-1.3644458668,-0.4104334579,0 .1565521149|C,-0.7454429283,0.9591313299,0.0278632134|H,1.0504484694,1 .8964304468,-0.7195051923|H,1.7568862802,0.7641727272,1.4139721506|H,- 0.839099771,-1.0986739673,0.793824179|H,-1.3450933558,1.5711567348,-0. 6367276387|H,-0.7305884063,1.4478413065,0.9988819534|H,0.7138583713,0. 3357943795,-1.4469884826|H,2.9565875602,-1.296174429,1.021946129|H,2.2 177520455,-1.4307413213,-0.6416267275|H,-3.0093089251,-0.1358213401,-1 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 07 16:42:37 2013.