Entering Link 1 = C:\G09W\l1.exe PID= 1608. 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 08-Mar-2013 ****************************************** %chk=H:\3rdyearlabsmod3\Boat_TS\Boat_TS_HF_3_21G_opt_from_starting_point_QST2.ch k -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------------- Boat HF 3-21G optimisation from starting point for QST2 ------------------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.23794 0.43408 0. C -1.33094 -0.75334 -0.55999 C -0.78208 -2.02924 0.02967 C 0.30548 -2.36786 -1.02543 C 0.12369 -1.20626 -1.9712 C 1.02136 -0.26939 -2.19187 H -1.63427 1.31443 -0.46909 H -1.81393 -0.85505 -1.51715 H -0.82764 -1.16213 -2.47399 H 1.98129 -0.27933 -1.70886 H 0.83636 0.54516 -2.86597 H -0.76318 0.57523 0.95371 H -1.52666 -2.81673 0.09268 H -0.36478 -1.88957 1.02116 H 1.29987 -2.40789 -0.59381 H 0.11091 -3.32661 -1.49602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 estimate D2E/DX2 ! ! R2 R(1,7) 1.0734 estimate D2E/DX2 ! ! R3 R(1,12) 1.0747 estimate D2E/DX2 ! ! R4 R(2,3) 1.5089 estimate D2E/DX2 ! ! R5 R(2,8) 1.0769 estimate D2E/DX2 ! ! R6 R(3,4) 1.5526 estimate D2E/DX2 ! ! R7 R(3,13) 1.0856 estimate D2E/DX2 ! ! R8 R(3,14) 1.0848 estimate D2E/DX2 ! ! R9 R(4,5) 1.5089 estimate D2E/DX2 ! ! R10 R(4,15) 1.0848 estimate D2E/DX2 ! ! R11 R(4,16) 1.0856 estimate D2E/DX2 ! ! R12 R(5,6) 1.3161 estimate D2E/DX2 ! ! R13 R(5,9) 1.0769 estimate D2E/DX2 ! ! R14 R(6,10) 1.0747 estimate D2E/DX2 ! ! R15 R(6,11) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.8655 estimate D2E/DX2 ! ! A2 A(2,1,12) 121.8234 estimate D2E/DX2 ! ! A3 A(7,1,12) 116.3109 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.8135 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.6733 estimate D2E/DX2 ! ! A6 A(3,2,8) 115.5054 estimate D2E/DX2 ! ! A7 A(2,3,4) 100.0 estimate D2E/DX2 ! ! A8 A(2,3,13) 112.7415 estimate D2E/DX2 ! ! A9 A(2,3,14) 112.8447 estimate D2E/DX2 ! ! A10 A(4,3,13) 111.2023 estimate D2E/DX2 ! ! A11 A(4,3,14) 112.318 estimate D2E/DX2 ! ! A12 A(13,3,14) 107.7101 estimate D2E/DX2 ! ! A13 A(3,4,5) 100.0 estimate D2E/DX2 ! ! A14 A(3,4,15) 112.3188 estimate D2E/DX2 ! ! A15 A(3,4,16) 111.2015 estimate D2E/DX2 ! ! A16 A(5,4,15) 112.8451 estimate D2E/DX2 ! ! A17 A(5,4,16) 112.7417 estimate D2E/DX2 ! ! A18 A(15,4,16) 107.7095 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.813 estimate D2E/DX2 ! ! A20 A(4,5,9) 115.5056 estimate D2E/DX2 ! ! A21 A(6,5,9) 119.6735 estimate D2E/DX2 ! ! A22 A(5,6,10) 121.8234 estimate D2E/DX2 ! ! A23 A(5,6,11) 121.8656 estimate D2E/DX2 ! ! A24 A(10,6,11) 116.3109 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 179.1128 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 0.1812 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -1.0571 estimate D2E/DX2 ! ! D4 D(12,1,2,8) -179.9887 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -114.6538 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 127.1751 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 4.865 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 64.3177 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -53.8535 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -176.1635 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 119.9034 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -119.3036 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 119.3037 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -120.7929 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -119.9026 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 0.0008 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 120.7937 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 114.6557 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -64.3171 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -4.8643 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 176.163 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -127.1741 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 53.8532 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 1.0558 estimate D2E/DX2 ! ! D27 D(4,5,6,11) -179.1137 estimate D2E/DX2 ! ! D28 D(9,5,6,10) 179.9887 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -0.1808 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237942 0.434084 0.000000 2 6 0 -1.330940 -0.753343 -0.559985 3 6 0 -0.782077 -2.029241 0.029670 4 6 0 0.305482 -2.367865 -1.025429 5 6 0 0.123690 -1.206258 -1.971201 6 6 0 1.021356 -0.269391 -2.191866 7 1 0 -1.634273 1.314432 -0.469091 8 1 0 -1.813926 -0.855050 -1.517151 9 1 0 -0.827645 -1.162130 -2.473994 10 1 0 1.981294 -0.279329 -1.708859 11 1 0 0.836357 0.545159 -2.865974 12 1 0 -0.763185 0.575227 0.953709 13 1 0 -1.526656 -2.816731 0.092679 14 1 0 -0.364781 -1.889569 1.021161 15 1 0 1.299865 -2.407892 -0.593810 16 1 0 0.110913 -3.326612 -1.496019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316136 0.000000 3 C 2.505327 1.508926 0.000000 4 C 3.359252 2.345462 1.552637 0.000000 5 C 2.903514 2.076682 2.345463 1.508928 0.000000 6 C 3.225458 2.903539 3.359265 2.505323 1.316137 7 H 1.073377 2.091881 3.486424 4.198984 3.420621 8 H 2.072528 1.076934 2.199112 2.649960 2.020858 9 H 2.972690 2.020852 2.649960 2.199116 1.076934 10 H 3.713844 3.537724 3.704173 2.763586 2.092538 11 H 3.539613 3.420653 4.199002 3.486423 2.091883 12 H 1.074652 2.092538 2.763595 3.704163 3.537701 13 H 3.264925 2.172980 1.085591 2.192801 3.094651 14 H 2.684128 2.173591 1.084758 2.206025 3.108013 15 H 3.856151 3.108024 2.206034 1.084756 2.173595 16 H 4.266183 3.094642 2.192790 1.085591 2.172984 6 7 8 9 10 6 C 0.000000 7 H 3.539606 0.000000 8 H 2.972720 2.416063 0.000000 9 H 2.072530 3.286890 1.408047 0.000000 10 H 1.074652 4.141186 3.843424 3.042188 0.000000 11 H 1.073377 3.527158 3.286930 2.416068 1.824713 12 H 3.713839 1.824713 3.042186 3.843398 3.918124 13 H 4.266199 4.170572 2.553873 3.132751 4.689314 14 H 3.856150 3.754742 3.100529 3.599933 3.943342 15 H 2.684127 4.741352 3.599941 3.100534 2.497691 16 H 3.264921 5.063551 3.132742 2.553881 3.581838 11 12 13 14 15 11 H 0.000000 12 H 4.141185 0.000000 13 H 5.063572 3.581848 0.000000 14 H 4.741355 2.497698 1.752616 0.000000 15 H 3.754741 3.943347 2.937285 2.376517 0.000000 16 H 4.170570 4.689303 2.337857 2.937273 1.752608 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 -1.612708 -1.117216 -0.235749 2 6 0 -1.038346 -0.132119 0.421447 3 6 0 -0.776336 1.242555 -0.142895 4 6 0 0.776302 1.242569 -0.142893 5 6 0 1.038336 -0.132101 0.421449 6 6 0 1.612750 -1.117172 -0.235743 7 1 0 -1.763542 -2.082676 0.208407 8 1 0 -0.704032 -0.289582 1.432993 9 1 0 0.704015 -0.289578 1.432991 10 1 0 1.959086 -0.998279 -1.246085 11 1 0 1.763616 -2.082629 0.208410 12 1 0 -1.959038 -0.998342 -1.246096 13 1 0 -1.168961 2.035988 0.485451 14 1 0 -1.188269 1.374976 -1.137618 15 1 0 1.188248 1.375011 -1.137607 16 1 0 1.168896 2.036013 0.485457 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7214365 3.6127589 2.3628769 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 232.1088393322 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) = -231.607298865 A.U. after 12 cycles Convg = 0.1969D-08 -V/T = 1.9997 ********************************************************************** 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 -- -11.16953 -11.16921 -11.16715 -11.16604 -11.14174 Alpha occ. eigenvalues -- -11.14146 -1.13249 -1.02665 -0.97961 -0.85697 Alpha occ. eigenvalues -- -0.82031 -0.70946 -0.67237 -0.62121 -0.60776 Alpha occ. eigenvalues -- -0.59401 -0.54711 -0.54316 -0.49635 -0.47896 Alpha occ. eigenvalues -- -0.43828 -0.39291 -0.30226 Alpha virt. eigenvalues -- 0.15075 0.24844 0.26451 0.27753 0.31158 Alpha virt. eigenvalues -- 0.32412 0.32758 0.34772 0.35690 0.37849 Alpha virt. eigenvalues -- 0.41380 0.45557 0.46484 0.48548 0.57372 Alpha virt. eigenvalues -- 0.59393 0.64549 0.82692 0.89608 0.95765 Alpha virt. eigenvalues -- 0.96027 0.98804 0.99534 1.04487 1.05190 Alpha virt. eigenvalues -- 1.05225 1.10738 1.12252 1.15487 1.17948 Alpha virt. eigenvalues -- 1.19040 1.24999 1.30362 1.32295 1.35168 Alpha virt. eigenvalues -- 1.35757 1.37008 1.38309 1.38654 1.41418 Alpha virt. eigenvalues -- 1.45441 1.46469 1.61317 1.71008 1.80699 Alpha virt. eigenvalues -- 1.87268 1.93111 1.97124 2.17098 2.46726 Alpha virt. eigenvalues -- 3.03486 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.160223 0.555552 -0.076750 0.003596 -0.018709 -0.017534 2 C 0.555552 5.666636 0.266096 -0.116429 -0.257814 -0.018708 3 C -0.076750 0.266096 5.491307 0.195938 -0.116428 0.003597 4 C 0.003596 -0.116429 0.195938 5.491304 0.266098 -0.076751 5 C -0.018709 -0.257814 -0.116428 0.266098 5.666627 0.555553 6 C -0.017534 -0.018708 0.003597 -0.076751 0.555553 5.160224 7 H 0.399736 -0.054527 0.002660 -0.000185 0.000970 0.000248 8 H -0.039193 0.420195 -0.043382 0.001180 -0.039106 0.000919 9 H 0.000919 -0.039106 0.001180 -0.043381 0.420195 -0.039192 10 H -0.000009 0.000283 -0.000001 -0.001636 -0.057822 0.405070 11 H 0.000248 0.000970 -0.000185 0.002660 -0.054526 0.399736 12 H 0.405069 -0.057821 -0.001636 -0.000001 0.000283 -0.000009 13 H 0.000977 -0.044534 0.391188 -0.043574 0.004938 -0.000057 14 H 0.001469 -0.045301 0.396295 -0.035630 0.004450 0.000015 15 H 0.000015 0.004450 -0.035628 0.396296 -0.045300 0.001469 16 H -0.000057 0.004938 -0.043576 0.391187 -0.044533 0.000977 7 8 9 10 11 12 1 C 0.399736 -0.039193 0.000919 -0.000009 0.000248 0.405069 2 C -0.054527 0.420195 -0.039106 0.000283 0.000970 -0.057821 3 C 0.002660 -0.043382 0.001180 -0.000001 -0.000185 -0.001636 4 C -0.000185 0.001180 -0.043381 -0.001636 0.002660 -0.000001 5 C 0.000970 -0.039106 0.420195 -0.057822 -0.054526 0.000283 6 C 0.000248 0.000919 -0.039192 0.405070 0.399736 -0.000009 7 H 0.477164 -0.001713 0.000016 0.000005 0.000010 -0.022175 8 H -0.001713 0.468574 -0.014001 -0.000066 0.000016 0.002319 9 H 0.000016 -0.014001 0.468572 0.002319 -0.001713 -0.000066 10 H 0.000005 -0.000066 0.002319 0.476462 -0.022175 -0.000029 11 H 0.000010 0.000016 -0.001713 -0.022175 0.477165 0.000005 12 H -0.022175 0.002319 -0.000066 -0.000029 0.000005 0.476461 13 H -0.000048 -0.001190 0.000054 0.000000 0.000002 0.000028 14 H 0.000049 0.001795 -0.000062 -0.000024 0.000003 0.001866 15 H 0.000003 -0.000062 0.001795 0.001866 0.000049 -0.000024 16 H 0.000002 0.000054 -0.001190 0.000028 -0.000048 0.000000 13 14 15 16 1 C 0.000977 0.001469 0.000015 -0.000057 2 C -0.044534 -0.045301 0.004450 0.004938 3 C 0.391188 0.396295 -0.035628 -0.043576 4 C -0.043574 -0.035630 0.396296 0.391187 5 C 0.004938 0.004450 -0.045300 -0.044533 6 C -0.000057 0.000015 0.001469 0.000977 7 H -0.000048 0.000049 0.000003 0.000002 8 H -0.001190 0.001795 -0.000062 0.000054 9 H 0.000054 -0.000062 0.001795 -0.001190 10 H 0.000000 -0.000024 0.001866 0.000028 11 H 0.000002 0.000003 0.000049 -0.000048 12 H 0.000028 0.001866 -0.000024 0.000000 13 H 0.489338 -0.020649 0.001635 -0.003240 14 H -0.020649 0.469346 -0.004056 0.001635 15 H 0.001635 -0.004056 0.469343 -0.020650 16 H -0.003240 0.001635 -0.020650 0.489341 Mulliken atomic charges: 1 1 C -0.375554 2 C -0.284880 3 C -0.430673 4 C -0.430673 5 C -0.284876 6 C -0.375558 7 H 0.197785 8 H 0.243660 9 H 0.243661 10 H 0.195729 11 H 0.197785 12 H 0.195730 13 H 0.225133 14 H 0.228798 15 H 0.228799 16 H 0.225133 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017961 2 C -0.041220 3 C 0.023258 4 C 0.023259 5 C -0.041215 6 C 0.017956 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.1295 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.5194 Z= 0.0986 Tot= 0.5287 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0400 YY= -37.0535 ZZ= -36.6999 XY= -0.0001 XZ= 0.0000 YZ= -0.5771 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7755 YY= 2.2110 ZZ= 2.5645 XY= -0.0001 XZ= 0.0000 YZ= -0.5771 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -1.0392 ZZZ= -0.4224 XYY= 0.0000 XXY= -0.0736 XXZ= -6.1917 XZZ= -0.0001 YZZ= 0.2842 YYZ= 1.9006 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -448.7967 YYYY= -302.6717 ZZZZ= -90.0709 XXXY= -0.0010 XXXZ= -0.0004 YYYX= 0.0001 YYYZ= -1.4861 ZZZX= 0.0000 ZZZY= -2.1228 XXYY= -112.7856 XXZZ= -80.8057 YYZZ= -67.0923 XXYZ= 2.4843 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.321088393322D+02 E-N=-1.002757749047D+03 KE= 2.316754784683D+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 -0.012590230 -0.002831687 0.009237810 2 6 -0.062659498 0.023122035 0.058296316 3 6 -0.003347822 -0.003874905 0.003227020 4 6 0.001820905 -0.005487806 -0.001793419 5 6 0.061392694 -0.015503666 -0.062051745 6 6 0.007691878 -0.009146644 -0.010439766 7 1 0.001009213 0.000551700 -0.000909925 8 1 -0.025038082 0.006936337 0.035326020 9 1 0.035281052 -0.011844540 -0.023192555 10 1 -0.000896504 0.001172480 0.001949049 11 1 -0.000678853 0.001077210 0.000727881 12 1 0.002197359 0.000209261 -0.001052353 13 1 -0.001500020 0.003825995 -0.000975490 14 1 -0.001206601 0.004174890 -0.003089533 15 1 -0.001687894 0.004326311 -0.002620784 16 1 0.000212403 0.003293029 -0.002638525 ------------------------------------------------------------------- Cartesian Forces: Max 0.062659498 RMS 0.020540010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.309990554 RMS 0.067533816 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00648 0.01715 0.01715 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.05340 Eigenvalues --- 0.05340 0.05564 0.05564 0.07542 0.07542 Eigenvalues --- 0.11375 0.11375 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21652 0.21652 Eigenvalues --- 0.22000 0.22000 0.27428 0.31458 0.31459 Eigenvalues --- 0.35327 0.35327 0.35426 0.35426 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36807 0.36807 Eigenvalues --- 0.62904 0.62904 RFO step: Lambda=-4.61864270D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.28269736 RMS(Int)= 0.01077191 Iteration 2 RMS(Cart)= 0.02580893 RMS(Int)= 0.00079471 Iteration 3 RMS(Cart)= 0.00045540 RMS(Int)= 0.00078490 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00078490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48714 0.00056 0.00000 0.00020 0.00020 2.48734 R2 2.02839 0.00048 0.00000 0.00022 0.00022 2.02861 R3 2.03080 0.00006 0.00000 0.00003 0.00003 2.03083 R4 2.85146 0.01955 0.00000 0.00964 0.00964 2.86109 R5 2.03511 -0.02082 0.00000 -0.00965 -0.00965 2.02546 R6 2.93406 0.14724 0.00000 0.07655 0.07655 3.01061 R7 2.05147 -0.00180 0.00000 -0.00085 -0.00085 2.05062 R8 2.04989 -0.00275 0.00000 -0.00129 -0.00129 2.04861 R9 2.85146 0.01955 0.00000 0.00964 0.00964 2.86110 R10 2.04989 -0.00275 0.00000 -0.00129 -0.00129 2.04860 R11 2.05147 -0.00180 0.00000 -0.00085 -0.00085 2.05062 R12 2.48714 0.00056 0.00000 0.00020 0.00020 2.48734 R13 2.03511 -0.02082 0.00000 -0.00965 -0.00965 2.02546 R14 2.03080 0.00006 0.00000 0.00003 0.00003 2.03083 R15 2.02839 0.00048 0.00000 0.00022 0.00022 2.02861 A1 2.12695 0.00000 0.00000 0.00000 0.00000 2.12695 A2 2.12622 -0.00016 0.00000 -0.00010 -0.00010 2.12612 A3 2.03001 0.00017 0.00000 0.00010 0.00010 2.03011 A4 2.17841 -0.01073 0.00000 -0.00601 -0.00603 2.17237 A5 2.08869 -0.00576 0.00000 -0.00382 -0.00384 2.08485 A6 2.01595 0.01675 0.00000 0.01003 0.01001 2.02596 A7 1.74533 0.30999 0.00000 0.17735 0.17854 1.92387 A8 1.96771 -0.09247 0.00000 -0.05092 -0.05177 1.91594 A9 1.96951 -0.09620 0.00000 -0.05368 -0.05331 1.91620 A10 1.94085 -0.07386 0.00000 -0.03858 -0.03848 1.90237 A11 1.96032 -0.09505 0.00000 -0.05312 -0.05253 1.90779 A12 1.87990 0.04923 0.00000 0.02082 0.01748 1.89738 A13 1.74533 0.30999 0.00000 0.17735 0.17854 1.92387 A14 1.96033 -0.09505 0.00000 -0.05312 -0.05253 1.90780 A15 1.94083 -0.07386 0.00000 -0.03858 -0.03847 1.90236 A16 1.96952 -0.09620 0.00000 -0.05368 -0.05331 1.91621 A17 1.96771 -0.09247 0.00000 -0.05092 -0.05177 1.91594 A18 1.87988 0.04923 0.00000 0.02082 0.01748 1.89737 A19 2.17840 -0.01073 0.00000 -0.00601 -0.00603 2.17236 A20 2.01595 0.01675 0.00000 0.01003 0.01001 2.02596 A21 2.08870 -0.00576 0.00000 -0.00382 -0.00384 2.08485 A22 2.12622 -0.00016 0.00000 -0.00010 -0.00010 2.12612 A23 2.12696 0.00000 0.00000 0.00000 0.00000 2.12696 A24 2.03001 0.00017 0.00000 0.00010 0.00010 2.03011 D1 3.12611 0.00791 0.00000 0.00634 0.00631 3.13242 D2 0.00316 -0.01029 0.00000 -0.00819 -0.00816 -0.00499 D3 -0.01845 0.01121 0.00000 0.00889 0.00886 -0.00959 D4 -3.14140 -0.00700 0.00000 -0.00563 -0.00560 3.13619 D5 -2.00109 0.00738 0.00000 0.00522 0.00512 -1.99596 D6 2.21962 -0.04403 0.00000 -0.02931 -0.02814 2.19148 D7 0.08491 0.03463 0.00000 0.02288 0.02175 0.10667 D8 1.12256 0.02470 0.00000 0.01908 0.01902 1.14157 D9 -0.93992 -0.02671 0.00000 -0.01545 -0.01425 -0.95417 D10 -3.07463 0.05195 0.00000 0.03674 0.03565 -3.03898 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09271 0.02420 0.00000 0.01598 0.01498 2.10769 D13 -2.08224 -0.03104 0.00000 -0.02159 -0.02166 -2.10391 D14 2.08224 0.03104 0.00000 0.02159 0.02166 2.10391 D15 -2.10823 0.05525 0.00000 0.03757 0.03665 -2.07159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09270 -0.02421 0.00000 -0.01598 -0.01498 -2.10768 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D19 2.10825 -0.05525 0.00000 -0.03757 -0.03664 2.07160 D20 2.00112 -0.00738 0.00000 -0.00522 -0.00512 1.99600 D21 -1.12255 -0.02470 0.00000 -0.01908 -0.01902 -1.14157 D22 -0.08490 -0.03463 0.00000 -0.02288 -0.02175 -0.10665 D23 3.07462 -0.05195 0.00000 -0.03674 -0.03565 3.03897 D24 -2.21961 0.04403 0.00000 0.02931 0.02814 -2.19146 D25 0.93992 0.02671 0.00000 0.01546 0.01425 0.95416 D26 0.01843 -0.01121 0.00000 -0.00889 -0.00886 0.00956 D27 -3.12612 -0.00791 0.00000 -0.00634 -0.00631 -3.13243 D28 3.14140 0.00700 0.00000 0.00563 0.00560 -3.13619 D29 -0.00315 0.01029 0.00000 0.00819 0.00816 0.00500 Item Value Threshold Converged? Maximum Force 0.309991 0.000450 NO RMS Force 0.067534 0.000300 NO Maximum Displacement 0.807239 0.001800 NO RMS Displacement 0.300571 0.001200 NO Predicted change in Energy=-1.661059D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506642 0.449964 0.284421 2 6 0 -1.542694 -0.681821 -0.386590 3 6 0 -0.799197 -1.938791 0.012797 4 6 0 0.316734 -2.286250 -1.069829 5 6 0 0.306652 -1.257636 -2.180742 6 6 0 1.291945 -0.421429 -2.430638 7 1 0 -2.044691 1.319673 -0.041919 8 1 0 -2.127507 -0.744892 -1.282595 9 1 0 -0.576560 -1.227789 -2.787253 10 1 0 2.196229 -0.421569 -1.849966 11 1 0 1.236941 0.297877 -3.225598 12 1 0 -0.936957 0.554019 1.189707 13 1 0 -1.493823 -2.769496 0.083233 14 1 0 -0.328981 -1.795750 0.979055 15 1 0 1.289116 -2.299580 -0.590756 16 1 0 0.116968 -3.271039 -1.479487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316241 0.000000 3 C 2.506074 1.514025 0.000000 4 C 3.556060 2.549213 1.593145 0.000000 5 C 3.504420 2.640195 2.549214 1.514027 0.000000 6 C 3.995367 3.504442 3.556070 2.506071 1.316242 7 H 1.073493 2.092074 3.488816 4.431208 4.092175 8 H 2.066082 1.071826 2.206319 2.897476 2.644750 9 H 3.621476 2.644746 2.897477 2.206323 1.071825 10 H 4.361930 4.023524 3.839848 2.760099 2.092588 11 H 4.457646 4.092205 4.431224 3.488815 2.092076 12 H 1.074667 2.092588 2.760108 3.839840 4.023504 13 H 3.225765 2.140446 1.085143 2.200272 3.263896 14 H 2.629189 2.139842 1.084075 2.203512 3.267708 15 H 4.017735 3.267718 2.203520 1.084074 2.139846 16 H 4.426437 3.263887 2.200262 1.085143 2.140451 6 7 8 9 10 6 C 0.000000 7 H 4.457640 0.000000 8 H 3.621503 2.410097 0.000000 9 H 2.066084 4.022665 2.214186 0.000000 10 H 1.074667 4.928120 4.372773 3.035928 0.000000 11 H 1.073494 4.684974 4.022702 2.410101 1.824884 12 H 4.361926 1.824884 3.035927 4.372749 4.473057 13 H 4.426451 4.128004 2.523106 3.384956 4.781894 14 H 4.017731 3.700258 3.074746 3.816930 4.033412 15 H 2.629187 4.951210 3.816937 3.074750 2.436265 16 H 3.225761 5.273899 3.384945 2.523114 3.546838 11 12 13 14 15 11 H 0.000000 12 H 4.928118 0.000000 13 H 5.273918 3.546848 0.000000 14 H 4.951211 2.436272 1.762820 0.000000 15 H 3.700256 4.033420 2.901695 2.310062 0.000000 16 H 4.128002 4.781885 2.299628 2.901685 1.762813 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 -1.997675 -1.036856 -0.250606 2 6 0 -1.320103 -0.141453 0.436155 3 6 0 -0.796577 1.159566 -0.134408 4 6 0 0.796568 1.159564 -0.134407 5 6 0 1.320092 -0.141457 0.436158 6 6 0 1.997692 -1.036840 -0.250602 7 1 0 -2.342473 -1.950681 0.194845 8 1 0 -1.107102 -0.321641 1.471033 9 1 0 1.107084 -0.321652 1.471033 10 1 0 2.236540 -0.892943 -1.288463 11 1 0 2.342502 -1.950663 0.194845 12 1 0 -2.236517 -0.892971 -1.288470 13 1 0 -1.149825 1.992009 0.465418 14 1 0 -1.155029 1.285687 -1.149704 15 1 0 1.155034 1.285698 -1.149695 16 1 0 1.149804 1.992009 0.465423 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2233302 2.5372905 1.9350703 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 221.3322812431 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) = -231.680053792 A.U. after 13 cycles Convg = 0.2594D-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 -0.001266208 -0.001388395 0.000599701 2 6 -0.003607698 0.000767398 0.011278193 3 6 0.004710076 0.001603219 -0.008719497 4 6 -0.007727079 0.005472372 0.003341198 5 6 0.010906773 -0.003752724 -0.002800584 6 6 0.000121752 -0.001820225 -0.000747807 7 1 0.000058168 -0.000037596 -0.000036467 8 1 -0.002317547 -0.000342053 -0.000290484 9 1 -0.000424648 -0.000931300 -0.002126699 10 1 -0.000273985 0.000360782 0.000253871 11 1 -0.000045270 -0.000005450 0.000063949 12 1 0.000347142 0.000167594 -0.000348623 13 1 0.000512225 0.000935960 0.001538318 14 1 -0.001611440 -0.000716381 -0.000938766 15 1 -0.001142552 -0.000860840 -0.001392302 16 1 0.001760292 0.000547639 0.000325998 ------------------------------------------------------------------- Cartesian Forces: Max 0.011278193 RMS 0.003284267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028095099 RMS 0.005820250 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.28D-02 DEPred=-1.66D-01 R= 4.38D-01 Trust test= 4.38D-01 RLast= 3.18D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Linear search step of 0.337 exceeds DXMaxT= 0.300 but not scaled. Quartic linear search produced a step of 1.11960. Iteration 1 RMS(Cart)= 0.29837951 RMS(Int)= 0.01353585 Iteration 2 RMS(Cart)= 0.03358099 RMS(Int)= 0.00179476 Iteration 3 RMS(Cart)= 0.00086628 RMS(Int)= 0.00177647 Iteration 4 RMS(Cart)= 0.00000141 RMS(Int)= 0.00177647 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00177647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48734 -0.00100 0.00022 0.00000 0.00022 2.48756 R2 2.02861 -0.00005 0.00025 0.00000 0.00025 2.02886 R3 2.03083 -0.00009 0.00003 0.00000 0.00003 2.03086 R4 2.86109 -0.00031 0.01079 0.00000 0.01079 2.87188 R5 2.02546 0.00153 -0.01081 0.00000 -0.01081 2.01465 R6 3.01061 0.00453 0.08570 0.00000 0.08570 3.09631 R7 2.05062 -0.00094 -0.00095 0.00000 -0.00095 2.04968 R8 2.04861 -0.00163 -0.00144 0.00000 -0.00144 2.04716 R9 2.86110 -0.00032 0.01079 0.00000 0.01079 2.87188 R10 2.04860 -0.00163 -0.00144 0.00000 -0.00144 2.04716 R11 2.05062 -0.00094 -0.00095 0.00000 -0.00095 2.04968 R12 2.48734 -0.00100 0.00022 0.00000 0.00022 2.48756 R13 2.02546 0.00153 -0.01081 0.00000 -0.01081 2.01465 R14 2.03083 -0.00009 0.00003 0.00000 0.00003 2.03086 R15 2.02861 -0.00005 0.00025 0.00000 0.00025 2.02886 A1 2.12695 -0.00006 0.00000 0.00000 0.00000 2.12695 A2 2.12612 0.00006 -0.00011 0.00000 -0.00011 2.12601 A3 2.03011 0.00000 0.00012 0.00000 0.00011 2.03022 A4 2.17237 -0.00035 -0.00676 0.00000 -0.00682 2.16555 A5 2.08485 -0.00011 -0.00430 0.00000 -0.00437 2.08048 A6 2.02596 0.00047 0.01120 0.00000 0.01114 2.03709 A7 1.92387 0.02809 0.19989 0.00000 0.20193 2.12580 A8 1.91594 -0.00845 -0.05797 0.00000 -0.05998 1.85596 A9 1.91620 -0.00861 -0.05968 0.00000 -0.05885 1.85736 A10 1.90237 -0.00658 -0.04308 0.00000 -0.04320 1.85917 A11 1.90779 -0.00766 -0.05881 0.00000 -0.05747 1.85032 A12 1.89738 0.00287 0.01957 0.00000 0.01185 1.90922 A13 1.92387 0.02810 0.19989 0.00000 0.20193 2.12580 A14 1.90780 -0.00766 -0.05881 0.00000 -0.05747 1.85033 A15 1.90236 -0.00658 -0.04308 0.00000 -0.04320 1.85916 A16 1.91621 -0.00861 -0.05969 0.00000 -0.05885 1.85736 A17 1.91594 -0.00845 -0.05797 0.00000 -0.05998 1.85596 A18 1.89737 0.00287 0.01957 0.00000 0.01185 1.90921 A19 2.17236 -0.00035 -0.00676 0.00000 -0.00682 2.16554 A20 2.02596 0.00047 0.01120 0.00000 0.01114 2.03710 A21 2.08485 -0.00011 -0.00430 0.00000 -0.00437 2.08049 A22 2.12612 0.00006 -0.00011 0.00000 -0.00011 2.12601 A23 2.12696 -0.00006 0.00000 0.00000 0.00000 2.12695 A24 2.03011 0.00000 0.00012 0.00000 0.00011 2.03022 D1 3.13242 0.00051 0.00706 0.00000 0.00699 3.13941 D2 -0.00499 -0.00060 -0.00913 0.00000 -0.00906 -0.01406 D3 -0.00959 0.00099 0.00992 0.00000 0.00985 0.00026 D4 3.13619 -0.00011 -0.00627 0.00000 -0.00620 3.12999 D5 -1.99596 0.00021 0.00573 0.00000 0.00543 -1.99053 D6 2.19148 -0.00396 -0.03151 0.00000 -0.02877 2.16271 D7 0.10667 0.00303 0.02436 0.00000 0.02177 0.12844 D8 1.14157 0.00128 0.02129 0.00000 0.02109 1.16266 D9 -0.95417 -0.00289 -0.01595 0.00000 -0.01311 -0.96728 D10 -3.03898 0.00410 0.03992 0.00000 0.03743 -3.00156 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10769 0.00210 0.01677 0.00000 0.01463 2.12232 D13 -2.10391 -0.00278 -0.02426 0.00000 -0.02451 -2.12842 D14 2.10391 0.00278 0.02426 0.00000 0.02451 2.12842 D15 -2.07159 0.00487 0.04103 0.00000 0.03914 -2.03245 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10768 -0.00210 -0.01677 0.00000 -0.01463 -2.12231 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D19 2.07160 -0.00487 -0.04103 0.00000 -0.03914 2.03246 D20 1.99600 -0.00021 -0.00574 0.00000 -0.00543 1.99056 D21 -1.14157 -0.00128 -0.02129 0.00000 -0.02109 -1.16265 D22 -0.10665 -0.00303 -0.02436 0.00000 -0.02177 -0.12842 D23 3.03897 -0.00410 -0.03992 0.00000 -0.03742 3.00155 D24 -2.19146 0.00396 0.03151 0.00000 0.02877 -2.16270 D25 0.95416 0.00289 0.01595 0.00000 0.01311 0.96727 D26 0.00956 -0.00099 -0.00992 0.00000 -0.00985 -0.00029 D27 -3.13243 -0.00050 -0.00706 0.00000 -0.00699 -3.13942 D28 -3.13619 0.00011 0.00627 0.00000 0.00620 -3.12999 D29 0.00500 0.00060 0.00913 0.00000 0.00906 0.01406 Item Value Threshold Converged? Maximum Force 0.028095 0.000450 NO RMS Force 0.005820 0.000300 NO Maximum Displacement 0.902131 0.001800 NO RMS Displacement 0.321335 0.001200 NO Predicted change in Energy=-8.395613D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.770588 0.439162 0.587789 2 6 0 -1.768480 -0.616217 -0.198957 3 6 0 -0.831784 -1.801198 -0.031584 4 6 0 0.315914 -2.158548 -1.145030 5 6 0 0.501095 -1.322877 -2.400800 6 6 0 1.572508 -0.601774 -2.655527 7 1 0 -2.447689 1.258310 0.435469 8 1 0 -2.466473 -0.666856 -1.003211 9 1 0 -0.293089 -1.343557 -3.111734 10 1 0 2.401946 -0.559113 -1.973502 11 1 0 1.665117 -0.022289 -3.554576 12 1 0 -1.092740 0.529035 1.416880 13 1 0 -1.462794 -2.679262 0.053729 14 1 0 -0.304429 -1.645212 0.901758 15 1 0 1.261986 -2.132950 -0.617911 16 1 0 0.117031 -3.171163 -1.478953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316358 0.000000 3 C 2.506829 1.519734 0.000000 4 C 3.755563 2.760170 1.638497 0.000000 5 C 4.146925 3.240131 2.760171 1.519735 0.000000 6 C 4.772729 4.146943 3.755571 2.506825 1.316359 7 H 1.073624 2.092289 3.491400 4.670160 4.837589 8 H 2.058837 1.066106 2.214272 3.160212 3.345158 9 H 4.364351 3.345156 3.160214 2.214276 1.066106 10 H 4.996680 4.532628 3.971251 2.756100 2.092643 11 H 5.401500 4.837615 4.670172 3.491399 2.092290 12 H 1.074685 2.092643 2.756108 3.971246 4.532612 13 H 3.178762 2.100820 1.084642 2.207254 3.423646 14 H 2.567649 2.100917 1.083311 2.199473 3.414624 15 H 4.155235 3.414633 2.199480 1.083310 2.100920 16 H 4.568258 3.423637 2.207245 1.084642 2.100826 6 7 8 9 10 6 C 0.000000 7 H 5.401495 0.000000 8 H 4.364373 2.403417 0.000000 9 H 2.058838 4.898434 3.102804 0.000000 10 H 1.074685 5.711840 4.965338 3.028884 0.000000 11 H 1.073624 5.871590 4.898466 2.403421 1.825074 12 H 4.996676 1.825074 3.028883 4.965318 4.989147 13 H 4.568269 4.076789 2.484808 3.629390 4.851898 14 H 4.155230 3.638877 3.043111 4.024828 4.095265 15 H 2.567645 5.135361 4.024835 3.043114 2.369409 16 H 3.178758 5.464707 3.629378 2.484817 3.505456 11 12 13 14 15 11 H 0.000000 12 H 5.711840 0.000000 13 H 5.464724 3.505465 0.000000 14 H 5.135359 2.369417 1.769243 0.000000 15 H 3.638874 4.095275 2.859018 2.236278 0.000000 16 H 4.076787 4.851892 2.255422 2.859010 1.769237 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.386359 -0.930653 -0.251071 2 6 0 -1.620070 -0.125138 0.453732 3 6 0 -0.819250 1.022724 -0.138461 4 6 0 0.819247 1.022719 -0.138459 5 6 0 1.620061 -0.125147 0.453736 6 6 0 2.386370 -0.930642 -0.251069 7 1 0 -2.935785 -1.732744 0.204395 8 1 0 -1.551409 -0.263405 1.508602 9 1 0 1.551395 -0.263421 1.508605 10 1 0 2.494581 -0.822681 -1.314827 11 1 0 2.935804 -1.732730 0.204392 12 1 0 -2.494566 -0.822703 -1.314831 13 1 0 -1.127717 1.916281 0.393377 14 1 0 -1.118135 1.100969 -1.176781 15 1 0 1.118143 1.100977 -1.176774 16 1 0 1.127705 1.916277 0.393383 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1759201 1.8458955 1.5828152 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 213.1771807530 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) = -231.674825205 A.U. after 13 cycles Convg = 0.2364D-08 -V/T = 2.0023 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 0.000670292 -0.000446200 0.000690511 2 6 0.014530954 0.001103378 -0.007573314 3 6 0.006125452 0.002249449 -0.010153127 4 6 -0.008867362 0.006914571 0.004387838 5 6 -0.006597739 0.007681049 0.012927853 6 6 0.000532515 -0.000402896 0.000823172 7 1 -0.000869112 -0.000955794 0.000793505 8 1 -0.003981891 -0.000962441 -0.006617536 9 1 -0.006668881 -0.000125632 -0.004010863 10 1 -0.000291406 0.000882239 0.000278620 11 1 0.000446897 -0.001365574 -0.000483255 12 1 0.000529655 0.000626843 -0.000517914 13 1 0.003969651 -0.002253525 0.003310409 14 1 -0.000687792 -0.005677401 0.000387188 15 1 -0.001378853 -0.005460784 0.001058515 16 1 0.002537618 -0.001807285 0.004698399 ------------------------------------------------------------------- Cartesian Forces: Max 0.014530954 RMS 0.004765092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029279392 RMS 0.007204271 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00648 0.00649 0.01696 0.01699 Eigenvalues --- 0.03195 0.03198 0.03198 0.03198 0.03287 Eigenvalues --- 0.03298 0.05304 0.05315 0.10616 0.10633 Eigenvalues --- 0.13646 0.13646 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.21879 0.22000 Eigenvalues --- 0.22248 0.25717 0.30431 0.31459 0.32006 Eigenvalues --- 0.35327 0.35333 0.35426 0.35430 0.36367 Eigenvalues --- 0.36595 0.36648 0.36650 0.36807 0.36808 Eigenvalues --- 0.62904 0.62915 RFO step: Lambda=-8.60193193D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.68522. Iteration 1 RMS(Cart)= 0.18152598 RMS(Int)= 0.00562197 Iteration 2 RMS(Cart)= 0.01491980 RMS(Int)= 0.00027687 Iteration 3 RMS(Cart)= 0.00006094 RMS(Int)= 0.00027570 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48756 -0.00004 -0.00015 -0.00112 -0.00127 2.48628 R2 2.02886 -0.00029 -0.00017 -0.00037 -0.00054 2.02832 R3 2.03086 -0.00001 -0.00002 -0.00019 -0.00021 2.03065 R4 2.87188 -0.00574 -0.00739 -0.00783 -0.01522 2.85666 R5 2.01465 0.00764 0.00741 0.01069 0.01810 2.03275 R6 3.09631 -0.02896 -0.05873 -0.03479 -0.09352 3.00279 R7 2.04968 -0.00022 0.00065 -0.00192 -0.00127 2.04841 R8 2.04716 -0.00082 0.00099 -0.00370 -0.00271 2.04445 R9 2.87188 -0.00574 -0.00739 -0.00783 -0.01522 2.85666 R10 2.04716 -0.00082 0.00099 -0.00370 -0.00271 2.04445 R11 2.04968 -0.00022 0.00065 -0.00192 -0.00127 2.04841 R12 2.48756 -0.00005 -0.00015 -0.00112 -0.00127 2.48628 R13 2.01465 0.00764 0.00741 0.01069 0.01810 2.03275 R14 2.03086 -0.00001 -0.00002 -0.00019 -0.00021 2.03065 R15 2.02886 -0.00029 -0.00017 -0.00037 -0.00054 2.02832 A1 2.12695 -0.00037 0.00000 -0.00098 -0.00098 2.12598 A2 2.12601 0.00043 0.00008 0.00111 0.00119 2.12719 A3 2.03022 -0.00005 -0.00008 -0.00013 -0.00021 2.03001 A4 2.16555 -0.00049 0.00467 -0.00052 0.00418 2.16973 A5 2.08048 0.00139 0.00299 0.00322 0.00623 2.08672 A6 2.03709 -0.00090 -0.00763 -0.00281 -0.01042 2.02667 A7 2.12580 -0.02928 -0.13837 0.01224 -0.12590 1.99990 A8 1.85596 0.01138 0.04110 0.00583 0.04734 1.90329 A9 1.85736 0.01085 0.04032 0.00567 0.04617 1.90353 A10 1.85917 0.00614 0.02960 -0.00445 0.02578 1.88496 A11 1.85032 0.00724 0.03938 -0.00142 0.03846 1.88878 A12 1.90922 -0.00580 -0.00812 -0.02239 -0.02935 1.87988 A13 2.12580 -0.02928 -0.13837 0.01224 -0.12590 1.99990 A14 1.85033 0.00724 0.03938 -0.00144 0.03845 1.88878 A15 1.85916 0.00614 0.02960 -0.00443 0.02580 1.88496 A16 1.85736 0.01085 0.04032 0.00567 0.04617 1.90353 A17 1.85596 0.01138 0.04110 0.00582 0.04733 1.90329 A18 1.90921 -0.00580 -0.00812 -0.02238 -0.02934 1.87988 A19 2.16554 -0.00049 0.00467 -0.00052 0.00418 2.16973 A20 2.03710 -0.00090 -0.00763 -0.00282 -0.01042 2.02668 A21 2.08049 0.00139 0.00299 0.00322 0.00623 2.08672 A22 2.12601 0.00043 0.00008 0.00111 0.00119 2.12719 A23 2.12695 -0.00037 0.00000 -0.00098 -0.00098 2.12598 A24 2.03022 -0.00005 -0.00008 -0.00013 -0.00021 2.03001 D1 3.13941 0.00150 -0.00479 0.01849 0.01373 -3.13005 D2 -0.01406 0.00105 0.00621 0.00654 0.01272 -0.00134 D3 0.00026 0.00104 -0.00675 0.02058 0.01386 0.01412 D4 3.12999 0.00059 0.00425 0.00863 0.01285 -3.14035 D5 -1.99053 -0.00082 -0.00372 -0.03041 -0.03411 -2.02464 D6 2.16271 0.00174 0.01971 -0.03856 -0.01890 2.14381 D7 0.12844 -0.00218 -0.01492 -0.01838 -0.03321 0.09522 D8 1.16266 -0.00039 -0.01445 -0.01877 -0.03323 1.12943 D9 -0.96728 0.00216 0.00898 -0.02691 -0.01802 -0.98530 D10 -3.00156 -0.00176 -0.02564 -0.00673 -0.03233 -3.03389 D11 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D12 2.12232 0.00047 -0.01002 0.01532 0.00561 2.12793 D13 -2.12842 0.00014 0.01680 -0.01302 0.00364 -2.12477 D14 2.12842 -0.00014 -0.01680 0.01304 -0.00363 2.12479 D15 -2.03245 0.00033 -0.02682 0.02834 0.00197 -2.03048 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D17 -2.12231 -0.00047 0.01002 -0.01531 -0.00561 -2.12791 D18 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D19 2.03246 -0.00033 0.02682 -0.02835 -0.00197 2.03049 D20 1.99056 0.00082 0.00372 0.03038 0.03408 2.02464 D21 -1.16265 0.00039 0.01445 0.01877 0.03323 -1.12942 D22 -0.12842 0.00218 0.01492 0.01838 0.03321 -0.09522 D23 3.00155 0.00176 0.02564 0.00676 0.03236 3.03390 D24 -2.16270 -0.00174 -0.01971 0.03855 0.01889 -2.14380 D25 0.96727 -0.00216 -0.00898 0.02693 0.01804 0.98532 D26 -0.00029 -0.00104 0.00675 -0.02055 -0.01383 -0.01412 D27 -3.13942 -0.00150 0.00479 -0.01847 -0.01371 3.13005 D28 -3.12999 -0.00059 -0.00425 -0.00863 -0.01285 3.14035 D29 0.01406 -0.00105 -0.00621 -0.00655 -0.01273 0.00133 Item Value Threshold Converged? Maximum Force 0.029279 0.000450 NO RMS Force 0.007204 0.000300 NO Maximum Displacement 0.527071 0.001800 NO RMS Displacement 0.193357 0.001200 NO Predicted change in Energy=-1.016565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.625043 0.442966 0.411246 2 6 0 -1.618069 -0.648910 -0.322773 3 6 0 -0.800119 -1.881038 -0.009733 4 6 0 0.312909 -2.227603 -1.089554 5 6 0 0.376056 -1.269812 -2.257382 6 6 0 1.408328 -0.501533 -2.531584 7 1 0 -2.230244 1.292038 0.156555 8 1 0 -2.233940 -0.700423 -1.203196 9 1 0 -0.489377 -1.243600 -2.895689 10 1 0 2.291092 -0.497078 -1.918874 11 1 0 1.413964 0.157354 -3.378870 12 1 0 -1.023849 0.535111 1.297125 13 1 0 -1.463413 -2.734344 0.073358 14 1 0 -0.313260 -1.748252 0.947236 15 1 0 1.273626 -2.242368 -0.592302 16 1 0 0.118871 -3.227019 -1.461724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315684 0.000000 3 C 2.501743 1.511680 0.000000 4 C 3.624913 2.609387 1.589010 0.000000 5 C 3.749611 2.846887 2.609389 1.511679 0.000000 6 C 4.330551 3.749620 3.624915 2.501741 1.315685 7 H 1.073340 2.090882 3.484439 4.517552 4.379835 8 H 2.069908 1.075684 2.207725 2.971807 2.871862 9 H 3.882018 2.871846 2.971805 2.207724 1.075684 10 H 4.652876 4.225179 3.887898 2.756029 2.092623 11 H 4.866428 4.379842 4.517554 3.484438 2.090883 12 H 1.074573 2.092623 2.756032 3.887897 4.225163 13 H 3.199311 2.128350 1.083971 2.182767 3.310718 14 H 2.609501 2.126970 1.081876 2.184119 3.312648 15 H 4.076813 3.312651 2.184116 1.081875 2.126967 16 H 4.474153 3.310713 2.182770 1.083972 2.128350 6 7 8 9 10 6 C 0.000000 7 H 4.866435 0.000000 8 H 3.882048 2.412226 0.000000 9 H 2.069908 4.333159 2.490597 0.000000 10 H 1.074573 5.286853 4.585790 3.040143 0.000000 11 H 1.073340 5.202594 4.333191 2.412227 1.824617 12 H 4.652863 1.824617 3.040143 4.585756 4.732536 13 H 4.474156 4.099597 2.521931 3.462124 4.803193 14 H 4.076808 3.680131 3.067787 3.879918 4.069727 15 H 2.609495 5.032883 3.879924 3.067785 2.416830 16 H 3.199308 5.344066 3.462116 2.521938 3.518538 11 12 13 14 15 11 H 0.000000 12 H 5.286829 0.000000 13 H 5.344071 3.518544 0.000000 14 H 5.032875 2.416838 1.748969 0.000000 15 H 3.680126 4.069731 2.859463 2.265510 0.000000 16 H 4.099597 4.803195 2.258945 2.859472 1.748969 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.165273 -0.983867 -0.258427 2 6 0 -1.423446 -0.149558 0.437739 3 6 0 -0.794505 1.104646 -0.124914 4 6 0 0.794505 1.104646 -0.124904 5 6 0 1.423441 -0.149564 0.437742 6 6 0 2.165278 -0.983862 -0.258427 7 1 0 -2.601298 -1.858564 0.185245 8 1 0 -1.245310 -0.341641 1.481036 9 1 0 1.245287 -0.341664 1.481032 10 1 0 2.366278 -0.828821 -1.302586 11 1 0 2.601296 -1.858567 0.185237 12 1 0 -2.366258 -0.828842 -1.302591 13 1 0 -1.129474 1.958336 0.453016 14 1 0 -1.132751 1.243389 -1.143145 15 1 0 1.132759 1.243394 -1.143132 16 1 0 1.129471 1.958331 0.453034 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6146358 2.2260283 1.7921370 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 218.4334775953 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) = -231.682914922 A.U. after 12 cycles Convg = 0.6041D-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 -0.000373307 0.000176921 0.000014391 2 6 0.001089972 -0.001234225 0.000364366 3 6 0.003532431 0.000307373 -0.005416444 4 6 -0.004995454 0.002962628 0.002858355 5 6 -0.000010115 -0.000890992 0.001431844 6 6 0.000060647 0.000041725 -0.000406885 7 1 0.000065214 0.000082463 -0.000011342 8 1 -0.000095277 0.000004433 0.000263279 9 1 0.000250241 -0.000103284 -0.000072250 10 1 -0.000061449 -0.000066146 -0.000020721 11 1 0.000015618 0.000097819 0.000036722 12 1 -0.000041085 -0.000072498 -0.000040534 13 1 -0.000869599 0.000054973 0.001240977 14 1 -0.000654198 -0.000146008 0.001009716 15 1 0.000904709 -0.000631746 -0.000502369 16 1 0.001181655 -0.000583435 -0.000749104 ------------------------------------------------------------------- Cartesian Forces: Max 0.005416444 RMS 0.001425766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003789644 RMS 0.000634652 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -2.86D-03 DEPred=-1.02D-04 R= 2.81D+01 SS= 1.41D+00 RLast= 1.74D-01 DXNew= 5.0454D-01 5.2243D-01 Trust test= 2.81D+01 RLast= 1.74D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00602 0.00648 0.01707 0.01758 Eigenvalues --- 0.03197 0.03198 0.03198 0.03249 0.03895 Eigenvalues --- 0.03899 0.05394 0.05837 0.09582 0.09878 Eigenvalues --- 0.13007 0.13008 0.15967 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.21927 0.22000 Eigenvalues --- 0.22031 0.23999 0.31123 0.31459 0.35300 Eigenvalues --- 0.35327 0.35402 0.35426 0.36367 0.36477 Eigenvalues --- 0.36648 0.36651 0.36807 0.36808 0.45475 Eigenvalues --- 0.62904 0.62921 RFO step: Lambda=-1.78435188D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.01173. Iteration 1 RMS(Cart)= 0.00757636 RMS(Int)= 0.00003136 Iteration 2 RMS(Cart)= 0.00004149 RMS(Int)= 0.00001669 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48628 0.00014 -0.00001 0.00011 0.00010 2.48638 R2 2.02832 0.00003 0.00000 0.00008 0.00008 2.02839 R3 2.03065 -0.00006 0.00000 -0.00020 -0.00020 2.03045 R4 2.85666 -0.00132 -0.00005 -0.00474 -0.00479 2.85187 R5 2.03275 -0.00016 0.00009 0.00001 0.00009 2.03284 R6 3.00279 -0.00379 -0.00009 -0.01593 -0.01602 2.98677 R7 2.04841 0.00058 -0.00003 0.00160 0.00157 2.04998 R8 2.04445 0.00058 -0.00005 0.00148 0.00143 2.04588 R9 2.85666 -0.00132 -0.00005 -0.00474 -0.00479 2.85187 R10 2.04445 0.00058 -0.00005 0.00148 0.00144 2.04588 R11 2.04841 0.00058 -0.00003 0.00160 0.00157 2.04998 R12 2.48628 0.00014 -0.00001 0.00011 0.00010 2.48638 R13 2.03275 -0.00016 0.00009 0.00001 0.00009 2.03284 R14 2.03065 -0.00006 0.00000 -0.00020 -0.00020 2.03045 R15 2.02832 0.00003 0.00000 0.00008 0.00008 2.02839 A1 2.12598 0.00011 -0.00001 0.00073 0.00072 2.12669 A2 2.12719 -0.00012 0.00001 -0.00075 -0.00074 2.12646 A3 2.03001 0.00000 0.00000 0.00002 0.00001 2.03003 A4 2.16973 0.00034 -0.00003 0.00185 0.00181 2.17154 A5 2.08672 -0.00025 0.00002 -0.00125 -0.00123 2.08548 A6 2.02667 -0.00009 0.00001 -0.00066 -0.00065 2.02602 A7 1.99990 -0.00025 0.00089 0.00167 0.00256 2.00245 A8 1.90329 -0.00052 -0.00015 -0.00527 -0.00545 1.89784 A9 1.90353 -0.00027 -0.00015 -0.00425 -0.00443 1.89910 A10 1.88496 0.00103 -0.00020 0.01052 0.01031 1.89526 A11 1.88878 0.00063 -0.00022 0.00672 0.00650 1.89528 A12 1.87988 -0.00064 -0.00021 -0.01007 -0.01034 1.86954 A13 1.99990 -0.00025 0.00089 0.00167 0.00255 2.00245 A14 1.88878 0.00063 -0.00022 0.00673 0.00650 1.89528 A15 1.88496 0.00103 -0.00020 0.01051 0.01031 1.89526 A16 1.90353 -0.00027 -0.00015 -0.00425 -0.00443 1.89910 A17 1.90329 -0.00052 -0.00015 -0.00527 -0.00545 1.89784 A18 1.87988 -0.00064 -0.00021 -0.01007 -0.01034 1.86954 A19 2.16973 0.00034 -0.00003 0.00185 0.00181 2.17154 A20 2.02668 -0.00009 0.00001 -0.00066 -0.00065 2.02602 A21 2.08672 -0.00025 0.00002 -0.00125 -0.00124 2.08548 A22 2.12719 -0.00011 0.00001 -0.00075 -0.00074 2.12646 A23 2.12598 0.00011 -0.00001 0.00073 0.00072 2.12669 A24 2.03001 0.00000 0.00000 0.00002 0.00001 2.03003 D1 -3.13005 -0.00001 0.00024 0.00054 0.00078 -3.12927 D2 -0.00134 -0.00013 0.00004 -0.00547 -0.00543 -0.00676 D3 0.01412 0.00003 0.00028 0.00257 0.00285 0.01697 D4 -3.14035 -0.00009 0.00008 -0.00343 -0.00336 3.13948 D5 -2.02464 0.00004 -0.00034 -0.00813 -0.00847 -2.03311 D6 2.14381 -0.00073 -0.00056 -0.01895 -0.01948 2.12433 D7 0.09522 0.00048 -0.00013 -0.00146 -0.00161 0.09361 D8 1.12943 0.00016 -0.00014 -0.00231 -0.00245 1.12698 D9 -0.98530 -0.00061 -0.00037 -0.01313 -0.01346 -0.99876 D10 -3.03389 0.00060 0.00006 0.00437 0.00440 -3.02949 D11 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D12 2.12793 -0.00004 0.00024 0.00066 0.00089 2.12882 D13 -2.12477 0.00007 -0.00024 -0.00210 -0.00235 -2.12712 D14 2.12479 -0.00007 0.00024 0.00213 0.00238 2.12717 D15 -2.03048 -0.00012 0.00048 0.00278 0.00326 -2.02722 D16 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D17 -2.12791 0.00004 -0.00024 -0.00063 -0.00086 -2.12877 D18 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D19 2.03049 0.00012 -0.00048 -0.00274 -0.00322 2.02726 D20 2.02464 -0.00004 0.00034 0.00814 0.00847 2.03312 D21 -1.12942 -0.00016 0.00014 0.00230 0.00245 -1.12698 D22 -0.09522 -0.00048 0.00013 0.00146 0.00162 -0.09360 D23 3.03390 -0.00060 -0.00006 -0.00438 -0.00441 3.02949 D24 -2.14380 0.00073 0.00056 0.01895 0.01948 -2.12432 D25 0.98532 0.00061 0.00037 0.01311 0.01345 0.99877 D26 -0.01412 -0.00003 -0.00028 -0.00258 -0.00285 -0.01697 D27 3.13005 0.00001 -0.00024 -0.00054 -0.00079 3.12927 D28 3.14035 0.00009 -0.00008 0.00344 0.00336 -3.13947 D29 0.00133 0.00013 -0.00004 0.00547 0.00543 0.00676 Item Value Threshold Converged? Maximum Force 0.003790 0.000450 NO RMS Force 0.000635 0.000300 NO Maximum Displacement 0.018477 0.001800 NO RMS Displacement 0.007574 0.001200 NO Predicted change in Energy=-8.664292D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631168 0.440189 0.416463 2 6 0 -1.615452 -0.647977 -0.323005 3 6 0 -0.797040 -1.877676 -0.013877 4 6 0 0.310046 -2.222392 -1.087939 5 6 0 0.376169 -1.268088 -2.255179 6 6 0 1.412339 -0.507462 -2.536188 7 1 0 -2.238363 1.288344 0.163300 8 1 0 -2.230515 -0.698383 -1.204117 9 1 0 -0.489566 -1.240411 -2.893095 10 1 0 2.296867 -0.506629 -1.926198 11 1 0 1.419115 0.149537 -3.384982 12 1 0 -1.033627 0.530412 1.304879 13 1 0 -1.465526 -2.727013 0.078594 14 1 0 -0.316204 -1.744541 0.946940 15 1 0 1.274422 -2.239842 -0.596235 16 1 0 0.126035 -3.222577 -1.465522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315738 0.000000 3 C 2.500692 1.509145 0.000000 4 C 3.622276 2.602201 1.580531 0.000000 5 C 3.753036 2.843305 2.602201 1.509145 0.000000 6 C 4.345012 3.753058 3.622278 2.500692 1.315738 7 H 1.073380 2.091376 3.483172 4.515004 4.384080 8 H 2.069261 1.075732 2.205051 2.964886 2.867768 9 H 3.883406 2.867744 2.964885 2.205052 1.075732 10 H 4.670544 4.230419 3.887030 2.755717 2.092159 11 H 4.882591 4.384100 4.515007 3.483172 2.091376 12 H 1.074466 2.092159 2.755717 3.887025 4.230382 13 H 3.189477 2.122770 1.084803 2.183598 3.311616 14 H 2.604531 2.122089 1.082635 2.182032 3.310581 15 H 4.080512 3.310599 2.182032 1.082635 2.122088 16 H 4.477219 3.311599 2.183598 1.084803 2.122770 6 7 8 9 10 6 C 0.000000 7 H 4.882601 0.000000 8 H 3.883458 2.411841 0.000000 9 H 2.069261 4.335256 2.485426 0.000000 10 H 1.074466 5.306246 4.588611 3.039331 0.000000 11 H 1.073380 5.221526 4.335313 2.411840 1.824569 12 H 4.670517 1.824569 3.039331 4.588550 4.754734 13 H 4.477232 4.089933 2.519106 3.463151 4.806755 14 H 4.080491 3.675212 3.063671 3.876863 4.076209 15 H 2.604530 5.036333 3.876880 3.063671 2.412098 16 H 3.189475 5.347135 3.463122 2.519109 3.507293 11 12 13 14 15 11 H 0.000000 12 H 5.306204 0.000000 13 H 5.347154 3.507297 0.000000 14 H 5.036309 2.412100 1.743623 0.000000 15 H 3.675211 4.076227 2.863573 2.270860 0.000000 16 H 4.089931 4.806752 2.272212 2.863588 1.743623 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.172501 -0.978806 -0.258929 2 6 0 -1.421659 -0.151193 0.435664 3 6 0 -0.790266 1.100690 -0.122593 4 6 0 0.790265 1.100691 -0.122575 5 6 0 1.421646 -0.151205 0.435666 6 6 0 2.172512 -0.978796 -0.258928 7 1 0 -2.610762 -1.853049 0.183531 8 1 0 -1.242732 -0.346667 1.478245 9 1 0 1.242693 -0.346707 1.478237 10 1 0 2.377387 -0.818984 -1.301503 11 1 0 2.610765 -1.853049 0.183521 12 1 0 -2.377347 -0.819023 -1.301515 13 1 0 -1.136113 1.952207 0.453693 14 1 0 -1.135419 1.242384 -1.138905 15 1 0 1.135441 1.242409 -1.138877 16 1 0 1.136099 1.952195 0.453739 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6554304 2.2200546 1.7911934 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 218.5972220116 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) = -231.683016176 A.U. after 10 cycles Convg = 0.2311D-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 -0.000067583 0.000137798 -0.000102467 2 6 -0.000277819 0.000218392 -0.000306431 3 6 0.001506871 -0.000499697 -0.001285662 4 6 -0.001348534 0.000389359 0.001484376 5 6 -0.000230036 0.000203572 -0.000352629 6 6 -0.000056556 0.000134301 -0.000113083 7 1 -0.000049134 -0.000061536 0.000038935 8 1 0.000040301 0.000165425 0.000090639 9 1 0.000137575 0.000135164 -0.000003621 10 1 0.000034413 0.000023371 0.000052339 11 1 0.000017312 -0.000082165 -0.000025524 12 1 0.000057534 0.000016093 0.000029880 13 1 -0.000201796 -0.000235560 0.000119197 14 1 0.000103010 -0.000086880 0.000337835 15 1 0.000296790 -0.000147534 0.000149610 16 1 0.000037653 -0.000310102 -0.000113391 ------------------------------------------------------------------- Cartesian Forces: Max 0.001506871 RMS 0.000443389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001586541 RMS 0.000241433 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.01D-04 DEPred=-8.66D-05 R= 1.17D+00 SS= 1.41D+00 RLast= 4.90D-02 DXNew= 8.4853D-01 1.4698D-01 Trust test= 1.17D+00 RLast= 4.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 0 Eigenvalues --- 0.00230 0.00574 0.00648 0.01707 0.01763 Eigenvalues --- 0.03198 0.03198 0.03199 0.03281 0.03852 Eigenvalues --- 0.03857 0.05350 0.05560 0.09653 0.10161 Eigenvalues --- 0.12971 0.13039 0.15946 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16051 0.20129 0.22000 Eigenvalues --- 0.22009 0.22474 0.31459 0.34048 0.35173 Eigenvalues --- 0.35327 0.35377 0.35426 0.36367 0.36415 Eigenvalues --- 0.36648 0.36681 0.36807 0.36820 0.44574 Eigenvalues --- 0.62897 0.62904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-8.29602260D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16995 -0.16995 Iteration 1 RMS(Cart)= 0.00243159 RMS(Int)= 0.00000388 Iteration 2 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48638 0.00006 0.00002 0.00006 0.00008 2.48646 R2 2.02839 -0.00003 0.00001 -0.00010 -0.00009 2.02830 R3 2.03045 0.00006 -0.00003 0.00019 0.00016 2.03061 R4 2.85187 0.00060 -0.00081 0.00258 0.00176 2.85363 R5 2.03284 -0.00011 0.00002 -0.00027 -0.00025 2.03259 R6 2.98677 -0.00159 -0.00272 -0.00549 -0.00821 2.97856 R7 2.04998 0.00032 0.00027 0.00089 0.00115 2.05113 R8 2.04588 0.00033 0.00024 0.00091 0.00116 2.04704 R9 2.85187 0.00060 -0.00081 0.00258 0.00176 2.85363 R10 2.04588 0.00033 0.00024 0.00091 0.00116 2.04704 R11 2.04998 0.00032 0.00027 0.00089 0.00115 2.05113 R12 2.48638 0.00006 0.00002 0.00006 0.00008 2.48646 R13 2.03284 -0.00011 0.00002 -0.00027 -0.00025 2.03258 R14 2.03045 0.00006 -0.00003 0.00019 0.00016 2.03061 R15 2.02839 -0.00003 0.00001 -0.00010 -0.00009 2.02830 A1 2.12669 -0.00002 0.00012 -0.00019 -0.00006 2.12663 A2 2.12646 0.00001 -0.00013 0.00011 -0.00002 2.12644 A3 2.03003 0.00001 0.00000 0.00008 0.00008 2.03011 A4 2.17154 0.00008 0.00031 0.00034 0.00065 2.17218 A5 2.08548 -0.00020 -0.00021 -0.00125 -0.00146 2.08402 A6 2.02602 0.00012 -0.00011 0.00092 0.00081 2.02683 A7 2.00245 -0.00016 0.00043 0.00047 0.00091 2.00336 A8 1.89784 0.00001 -0.00093 -0.00037 -0.00131 1.89653 A9 1.89910 0.00010 -0.00075 0.00092 0.00016 1.89927 A10 1.89526 0.00009 0.00175 -0.00052 0.00123 1.89649 A11 1.89528 0.00005 0.00110 -0.00005 0.00105 1.89633 A12 1.86954 -0.00009 -0.00176 -0.00052 -0.00229 1.86725 A13 2.00245 -0.00016 0.00043 0.00048 0.00091 2.00336 A14 1.89528 0.00005 0.00110 -0.00006 0.00105 1.89633 A15 1.89526 0.00009 0.00175 -0.00052 0.00123 1.89649 A16 1.89910 0.00010 -0.00075 0.00092 0.00016 1.89926 A17 1.89784 0.00001 -0.00093 -0.00037 -0.00130 1.89654 A18 1.86954 -0.00009 -0.00176 -0.00052 -0.00229 1.86725 A19 2.17154 0.00008 0.00031 0.00034 0.00065 2.17218 A20 2.02602 0.00012 -0.00011 0.00092 0.00081 2.02683 A21 2.08548 -0.00020 -0.00021 -0.00125 -0.00146 2.08402 A22 2.12646 0.00001 -0.00013 0.00011 -0.00002 2.12644 A23 2.12669 -0.00002 0.00012 -0.00019 -0.00006 2.12663 A24 2.03003 0.00001 0.00000 0.00008 0.00008 2.03011 D1 -3.12927 0.00007 0.00013 0.00224 0.00237 -3.12690 D2 -0.00676 0.00007 -0.00092 0.00282 0.00189 -0.00487 D3 0.01697 0.00003 0.00048 0.00085 0.00133 0.01830 D4 3.13948 0.00003 -0.00057 0.00142 0.00085 3.14033 D5 -2.03311 -0.00001 -0.00144 -0.00082 -0.00226 -2.03537 D6 2.12433 -0.00002 -0.00331 -0.00019 -0.00349 2.12083 D7 0.09361 0.00002 -0.00027 0.00013 -0.00015 0.09346 D8 1.12698 0.00000 -0.00042 -0.00136 -0.00178 1.12521 D9 -0.99876 -0.00001 -0.00229 -0.00072 -0.00301 -1.00177 D10 -3.02949 0.00003 0.00075 -0.00041 0.00034 -3.02915 D11 0.00002 0.00000 0.00000 0.00005 0.00005 0.00007 D12 2.12882 0.00006 0.00015 0.00152 0.00167 2.13049 D13 -2.12712 0.00002 -0.00040 0.00060 0.00019 -2.12693 D14 2.12717 -0.00002 0.00040 -0.00050 -0.00010 2.12707 D15 -2.02722 0.00003 0.00055 0.00097 0.00153 -2.02569 D16 0.00002 0.00000 0.00000 0.00004 0.00005 0.00007 D17 -2.12877 -0.00006 -0.00015 -0.00143 -0.00158 -2.13035 D18 0.00002 0.00000 0.00000 0.00004 0.00005 0.00007 D19 2.02726 -0.00003 -0.00055 -0.00088 -0.00143 2.02583 D20 2.03312 0.00001 0.00144 0.00082 0.00226 2.03538 D21 -1.12698 0.00000 0.00042 0.00136 0.00178 -1.12520 D22 -0.09360 -0.00002 0.00027 -0.00013 0.00015 -0.09345 D23 3.02949 -0.00003 -0.00075 0.00041 -0.00034 3.02916 D24 -2.12432 0.00002 0.00331 0.00019 0.00349 -2.12083 D25 0.99877 0.00001 0.00229 0.00073 0.00301 1.00178 D26 -0.01697 -0.00003 -0.00048 -0.00085 -0.00133 -0.01830 D27 3.12927 -0.00007 -0.00013 -0.00224 -0.00237 3.12690 D28 -3.13947 -0.00003 0.00057 -0.00143 -0.00086 -3.14033 D29 0.00676 -0.00007 0.00092 -0.00282 -0.00189 0.00487 Item Value Threshold Converged? Maximum Force 0.001587 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.007926 0.001800 NO RMS Displacement 0.002431 0.001200 NO Predicted change in Energy=-9.658830D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.633032 0.439984 0.417554 2 6 0 -1.614764 -0.647238 -0.323316 3 6 0 -0.795077 -1.877467 -0.015121 4 6 0 0.308946 -2.221242 -1.086246 5 6 0 0.376114 -1.267087 -2.254755 6 6 0 1.413308 -0.508544 -2.537800 7 1 0 -2.242558 1.286787 0.165669 8 1 0 -2.229192 -0.696011 -1.204797 9 1 0 -0.489474 -1.237571 -2.892561 10 1 0 2.298287 -0.507987 -1.928315 11 1 0 1.420854 0.146172 -3.388290 12 1 0 -1.036016 0.530287 1.306418 13 1 0 -1.464700 -2.726587 0.078267 14 1 0 -0.315151 -1.745607 0.947016 15 1 0 1.274182 -2.240572 -0.594950 16 1 0 0.125804 -3.221829 -1.464935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315779 0.000000 3 C 2.501991 1.510078 0.000000 4 C 3.621439 2.600041 1.576184 0.000000 5 C 3.753931 2.842229 2.600041 1.510078 0.000000 6 C 4.349024 3.753984 3.621440 2.501991 1.315779 7 H 1.073333 2.091335 3.484307 4.514835 4.386134 8 H 2.068313 1.075598 2.206321 2.963533 2.866385 9 H 3.883140 2.866320 2.963531 2.206321 1.075598 10 H 4.675150 4.231712 3.886475 2.757136 2.092258 11 H 4.888455 4.386176 4.514835 3.484307 2.091335 12 H 1.074551 2.092258 2.757135 3.886473 4.231621 13 H 3.189142 2.123083 1.085413 2.181120 3.310850 14 H 2.606521 2.123477 1.083247 2.179422 3.310313 15 H 4.081965 3.310364 2.179421 1.083247 2.123476 16 H 4.477293 3.310800 2.181122 1.085413 2.123084 6 7 8 9 10 6 C 0.000000 7 H 4.888488 0.000000 8 H 3.883279 2.410363 0.000000 9 H 2.068313 4.335719 2.483637 0.000000 10 H 1.074551 5.312745 4.588780 3.038696 0.000000 11 H 1.073333 5.229934 4.335868 2.410362 1.824648 12 H 4.675079 1.824648 3.038696 4.588622 4.760156 13 H 4.477327 4.088995 2.520702 3.463243 4.807144 14 H 4.081892 3.677067 3.065209 3.876963 4.077903 15 H 2.606519 5.038676 3.877010 3.065209 2.414229 16 H 3.189141 5.347488 3.463154 2.520706 3.507041 11 12 13 14 15 11 H 0.000000 12 H 5.312630 0.000000 13 H 5.347540 3.507043 0.000000 14 H 5.038593 2.414231 1.743133 0.000000 15 H 3.677065 4.077974 2.861976 2.269059 0.000000 16 H 4.088995 4.807140 2.270780 2.862024 1.743133 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.174500 -0.977743 -0.259477 2 6 0 -1.421130 -0.152373 0.435125 3 6 0 -0.788091 1.100440 -0.121703 4 6 0 0.788094 1.100444 -0.121648 5 6 0 1.421100 -0.152408 0.435131 6 6 0 2.174524 -0.977722 -0.259478 7 1 0 -2.614969 -1.850850 0.182919 8 1 0 -1.241871 -0.350863 1.476939 9 1 0 1.241766 -0.350977 1.476918 10 1 0 2.380127 -0.816462 -1.301775 11 1 0 2.614965 -1.850860 0.182885 12 1 0 -2.380030 -0.816562 -1.301800 13 1 0 -1.135410 1.951295 0.455825 14 1 0 -1.134494 1.245056 -1.137831 15 1 0 1.134565 1.245132 -1.137743 16 1 0 1.135370 1.951259 0.455963 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6607916 2.2187796 1.7906739 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 218.6091485783 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) = -231.683024983 A.U. after 9 cycles Convg = 0.1984D-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 0.000056426 -0.000051988 0.000089277 2 6 -0.000107665 0.000165644 -0.000097858 3 6 0.000029281 -0.000182767 0.000180973 4 6 0.000116597 -0.000210571 0.000095475 5 6 -0.000044424 0.000146623 -0.000158697 6 6 0.000070126 -0.000056154 0.000076098 7 1 0.000004574 -0.000001566 -0.000021109 8 1 0.000008825 -0.000050325 -0.000004591 9 1 -0.000019367 -0.000041495 0.000023037 10 1 0.000006137 0.000012680 -0.000008367 11 1 -0.000020448 0.000006169 0.000003158 12 1 -0.000003912 0.000015853 0.000001365 13 1 -0.000027958 0.000066126 0.000001973 14 1 -0.000090886 0.000080172 -0.000022383 15 1 0.000001409 0.000050706 -0.000111809 16 1 0.000021286 0.000050894 -0.000046542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210571 RMS 0.000079897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000187698 RMS 0.000049101 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -8.81D-06 DEPred=-9.66D-06 R= 9.12D-01 SS= 1.41D+00 RLast= 1.41D-02 DXNew= 8.4853D-01 4.2311D-02 Trust test= 9.12D-01 RLast= 1.41D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 0 0 Eigenvalues --- 0.00230 0.00570 0.00648 0.01706 0.01757 Eigenvalues --- 0.03197 0.03198 0.03198 0.03292 0.03842 Eigenvalues --- 0.03864 0.05342 0.05581 0.09669 0.09715 Eigenvalues --- 0.13048 0.13069 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16046 0.16100 0.22000 0.22004 Eigenvalues --- 0.22330 0.23610 0.31459 0.32876 0.35224 Eigenvalues --- 0.35327 0.35408 0.35426 0.36367 0.36377 Eigenvalues --- 0.36648 0.36685 0.36807 0.36822 0.44644 Eigenvalues --- 0.62868 0.62904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.69716457D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89196 0.12859 -0.02055 Iteration 1 RMS(Cart)= 0.00084737 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48646 0.00001 -0.00001 0.00002 0.00002 2.48648 R2 2.02830 0.00000 0.00001 -0.00001 0.00000 2.02830 R3 2.03061 0.00000 -0.00002 0.00003 0.00001 2.03062 R4 2.85363 0.00009 -0.00029 0.00065 0.00036 2.85399 R5 2.03259 0.00000 0.00003 -0.00005 -0.00002 2.03257 R6 2.97856 0.00019 0.00056 0.00003 0.00059 2.97915 R7 2.05113 -0.00003 -0.00009 0.00003 -0.00007 2.05107 R8 2.04704 -0.00005 -0.00010 -0.00001 -0.00010 2.04694 R9 2.85363 0.00009 -0.00029 0.00065 0.00036 2.85399 R10 2.04704 -0.00005 -0.00010 -0.00001 -0.00010 2.04694 R11 2.05113 -0.00003 -0.00009 0.00003 -0.00007 2.05107 R12 2.48646 0.00001 -0.00001 0.00002 0.00002 2.48648 R13 2.03258 0.00000 0.00003 -0.00005 -0.00002 2.03257 R14 2.03061 0.00000 -0.00002 0.00003 0.00001 2.03062 R15 2.02830 0.00000 0.00001 -0.00001 0.00000 2.02830 A1 2.12663 -0.00003 0.00002 -0.00021 -0.00019 2.12644 A2 2.12644 0.00003 -0.00001 0.00020 0.00019 2.12663 A3 2.03011 0.00000 -0.00001 0.00001 0.00000 2.03011 A4 2.17218 -0.00008 -0.00003 -0.00032 -0.00035 2.17183 A5 2.08402 0.00009 0.00013 0.00028 0.00041 2.08443 A6 2.02683 -0.00001 -0.00010 0.00003 -0.00007 2.02676 A7 2.00336 -0.00008 -0.00005 -0.00034 -0.00039 2.00297 A8 1.89653 -0.00001 0.00003 -0.00020 -0.00017 1.89636 A9 1.89927 -0.00006 -0.00011 -0.00050 -0.00061 1.89865 A10 1.89649 0.00006 0.00008 0.00038 0.00046 1.89696 A11 1.89633 0.00010 0.00002 0.00058 0.00060 1.89693 A12 1.86725 -0.00001 0.00003 0.00012 0.00015 1.86740 A13 2.00336 -0.00008 -0.00005 -0.00035 -0.00039 2.00297 A14 1.89633 0.00010 0.00002 0.00058 0.00060 1.89692 A15 1.89649 0.00006 0.00008 0.00039 0.00047 1.89696 A16 1.89926 -0.00006 -0.00011 -0.00051 -0.00061 1.89865 A17 1.89654 -0.00001 0.00003 -0.00020 -0.00017 1.89637 A18 1.86725 -0.00001 0.00003 0.00012 0.00015 1.86740 A19 2.17218 -0.00008 -0.00003 -0.00032 -0.00035 2.17183 A20 2.02683 -0.00001 -0.00010 0.00003 -0.00007 2.02676 A21 2.08402 0.00009 0.00013 0.00028 0.00041 2.08443 A22 2.12644 0.00003 -0.00001 0.00020 0.00019 2.12663 A23 2.12663 -0.00003 0.00002 -0.00021 -0.00019 2.12644 A24 2.03011 0.00000 -0.00001 0.00001 0.00000 2.03011 D1 -3.12690 -0.00001 -0.00024 0.00024 0.00000 -3.12690 D2 -0.00487 -0.00001 -0.00032 -0.00017 -0.00048 -0.00535 D3 0.01830 0.00000 -0.00009 0.00043 0.00034 0.01865 D4 3.14033 0.00000 -0.00016 0.00002 -0.00014 3.14019 D5 -2.03537 -0.00001 0.00007 0.00036 0.00043 -2.03494 D6 2.12083 -0.00002 -0.00002 0.00025 0.00023 2.12106 D7 0.09346 0.00002 -0.00002 0.00049 0.00048 0.09393 D8 1.12521 0.00000 0.00014 0.00075 0.00089 1.12610 D9 -1.00177 -0.00002 0.00005 0.00064 0.00069 -1.00108 D10 -3.02915 0.00003 0.00005 0.00088 0.00094 -3.02821 D11 0.00007 0.00000 -0.00001 0.00011 0.00011 0.00018 D12 2.13049 -0.00005 -0.00016 -0.00034 -0.00051 2.12999 D13 -2.12693 0.00002 -0.00007 0.00031 0.00024 -2.12669 D14 2.12707 -0.00002 0.00006 -0.00009 -0.00003 2.12705 D15 -2.02569 -0.00008 -0.00010 -0.00055 -0.00065 -2.02634 D16 0.00007 0.00000 0.00000 0.00011 0.00011 0.00018 D17 -2.13035 0.00005 0.00015 0.00057 0.00072 -2.12963 D18 0.00007 0.00000 0.00000 0.00011 0.00011 0.00018 D19 2.02583 0.00008 0.00009 0.00077 0.00086 2.02669 D20 2.03538 0.00001 -0.00007 -0.00036 -0.00043 2.03494 D21 -1.12520 0.00000 -0.00014 -0.00075 -0.00089 -1.12610 D22 -0.09345 -0.00002 0.00002 -0.00049 -0.00047 -0.09392 D23 3.02916 -0.00003 -0.00005 -0.00088 -0.00093 3.02822 D24 -2.12083 0.00002 0.00002 -0.00024 -0.00022 -2.12105 D25 1.00178 0.00002 -0.00005 -0.00064 -0.00068 1.00109 D26 -0.01830 0.00000 0.00009 -0.00043 -0.00034 -0.01865 D27 3.12690 0.00001 0.00024 -0.00024 0.00000 3.12690 D28 -3.14033 0.00000 0.00016 -0.00002 0.00014 -3.14019 D29 0.00487 0.00001 0.00032 0.00017 0.00048 0.00535 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.002379 0.001800 NO RMS Displacement 0.000847 0.001200 YES Predicted change in Energy=-4.575619D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.632243 0.440011 0.417005 2 6 0 -1.614710 -0.647398 -0.323623 3 6 0 -0.795221 -1.877865 -0.014916 4 6 0 0.308981 -2.221719 -1.086292 5 6 0 0.375776 -1.267051 -2.254649 6 6 0 1.412871 -0.508120 -2.537056 7 1 0 -2.241512 1.286945 0.164937 8 1 0 -2.229606 -0.696665 -1.204741 9 1 0 -0.489650 -1.238102 -2.892686 10 1 0 2.297638 -0.507246 -1.927257 11 1 0 1.420313 0.146911 -3.387304 12 1 0 -1.034757 0.530544 1.305533 13 1 0 -1.465174 -2.726651 0.078741 14 1 0 -0.315785 -1.745275 0.947305 15 1 0 1.274530 -2.240689 -0.595716 16 1 0 0.126083 -3.222139 -1.465441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315787 0.000000 3 C 2.501942 1.510269 0.000000 4 C 3.621196 2.600141 1.576497 0.000000 5 C 3.752857 2.841630 2.600141 1.510269 0.000000 6 C 4.347199 3.752989 3.621196 2.501941 1.315787 7 H 1.073333 2.091233 3.484268 4.514566 4.384916 8 H 2.068558 1.075589 2.206439 2.963822 2.866297 9 H 3.882736 2.866143 2.963821 2.206440 1.075589 10 H 4.672989 4.230573 3.886055 2.757063 2.092378 11 H 4.886386 4.385023 4.514567 3.484268 2.091233 12 H 1.074555 2.092378 2.757064 3.886054 4.230349 13 H 3.189057 2.123099 1.085378 2.181715 3.311229 14 H 2.605716 2.123158 1.083194 2.180103 3.310509 15 H 4.081799 3.310637 2.180101 1.083194 2.123155 16 H 4.477349 3.311102 2.181718 1.085378 2.123103 6 7 8 9 10 6 C 0.000000 7 H 4.886464 0.000000 8 H 3.883072 2.410574 0.000000 9 H 2.068558 4.335198 2.483900 0.000000 10 H 1.074555 5.310393 4.588447 3.038944 0.000000 11 H 1.073333 5.227529 4.335564 2.410574 1.824653 12 H 4.672815 1.824653 3.038944 4.588061 4.757394 13 H 4.477433 4.088897 2.520421 3.463640 4.807134 14 H 4.081614 3.676259 3.064897 3.877240 4.077475 15 H 2.605711 5.038387 3.877356 3.064895 2.413415 16 H 3.189056 5.347473 3.463416 2.520429 3.507074 11 12 13 14 15 11 H 0.000000 12 H 5.310110 0.000000 13 H 5.347603 3.507078 0.000000 14 H 5.038179 2.413421 1.743157 0.000000 15 H 3.676254 4.077657 2.863045 2.270562 0.000000 16 H 4.088898 4.807128 2.272026 2.863166 1.743157 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.173571 -0.978088 -0.259419 2 6 0 -1.420853 -0.152246 0.435343 3 6 0 -0.788245 1.100782 -0.122009 4 6 0 0.788253 1.100791 -0.121872 5 6 0 1.420778 -0.152332 0.435360 6 6 0 2.173628 -0.978037 -0.259423 7 1 0 -2.613769 -1.851246 0.183147 8 1 0 -1.242077 -0.349836 1.477403 9 1 0 1.241823 -0.350117 1.477352 10 1 0 2.378816 -0.817300 -1.301887 11 1 0 2.613760 -1.851270 0.183059 12 1 0 -2.378578 -0.817546 -1.301948 13 1 0 -1.136062 1.951572 0.455247 14 1 0 -1.135192 1.244424 -1.138032 15 1 0 1.135371 1.244616 -1.137811 16 1 0 1.135964 1.951483 0.455592 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6579076 2.2199477 1.7912581 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 218.6114640854 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) = -231.683025458 A.U. after 8 cycles Convg = 0.4109D-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 0.000025389 -0.000018720 0.000006319 2 6 -0.000065176 0.000051429 -0.000006751 3 6 0.000050257 -0.000070711 0.000038392 4 6 0.000014735 -0.000061145 0.000070870 5 6 0.000008650 0.000029764 -0.000077079 6 6 0.000000925 -0.000011121 0.000030207 7 1 -0.000001363 0.000008690 -0.000002532 8 1 0.000013697 -0.000006373 -0.000005939 9 1 -0.000006937 0.000000324 0.000014786 10 1 -0.000007749 -0.000002920 -0.000007205 11 1 0.000000214 0.000008216 -0.000004033 12 1 -0.000007935 -0.000002936 -0.000007132 13 1 0.000005166 0.000017311 -0.000020540 14 1 0.000000204 0.000015622 -0.000020778 15 1 -0.000015235 0.000018667 -0.000005519 16 1 -0.000014841 0.000023905 -0.000003064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077079 RMS 0.000028013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000048634 RMS 0.000012748 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -4.75D-07 DEPred=-4.58D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.41D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 0 0 Eigenvalues --- 0.00230 0.00574 0.00648 0.01706 0.01875 Eigenvalues --- 0.03198 0.03198 0.03204 0.03313 0.03844 Eigenvalues --- 0.03891 0.05341 0.05706 0.09195 0.09667 Eigenvalues --- 0.13038 0.13046 0.15733 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16154 0.21602 0.22001 Eigenvalues --- 0.22004 0.24492 0.31459 0.31743 0.34842 Eigenvalues --- 0.35327 0.35397 0.35426 0.36367 0.36373 Eigenvalues --- 0.36648 0.36716 0.36807 0.36881 0.44631 Eigenvalues --- 0.62904 0.62977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.67328649D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12209 -0.10246 -0.03067 0.01104 Iteration 1 RMS(Cart)= 0.00031742 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48648 -0.00001 0.00000 -0.00003 -0.00003 2.48645 R2 2.02830 0.00001 0.00000 0.00003 0.00002 2.02833 R3 2.03062 -0.00001 0.00001 -0.00004 -0.00003 2.03058 R4 2.85399 0.00005 0.00013 0.00005 0.00018 2.85418 R5 2.03257 0.00000 -0.00001 0.00003 0.00002 2.03259 R6 2.97915 -0.00003 0.00009 -0.00020 -0.00011 2.97904 R7 2.05107 -0.00002 0.00000 -0.00007 -0.00008 2.05099 R8 2.04694 -0.00002 -0.00001 -0.00007 -0.00008 2.04686 R9 2.85399 0.00005 0.00013 0.00005 0.00018 2.85418 R10 2.04694 -0.00002 -0.00001 -0.00007 -0.00008 2.04686 R11 2.05107 -0.00002 0.00000 -0.00007 -0.00008 2.05099 R12 2.48648 -0.00001 0.00000 -0.00003 -0.00002 2.48645 R13 2.03257 0.00000 -0.00001 0.00003 0.00002 2.03259 R14 2.03062 -0.00001 0.00001 -0.00004 -0.00003 2.03058 R15 2.02830 0.00001 0.00000 0.00003 0.00002 2.02833 A1 2.12644 0.00000 -0.00003 0.00003 0.00000 2.12643 A2 2.12663 0.00000 0.00003 -0.00003 0.00001 2.12664 A3 2.03011 0.00000 0.00000 -0.00001 0.00000 2.03011 A4 2.17183 -0.00002 -0.00005 -0.00008 -0.00013 2.17170 A5 2.08443 0.00002 0.00004 0.00015 0.00019 2.08461 A6 2.02676 0.00000 0.00001 -0.00006 -0.00005 2.02672 A7 2.00297 -0.00001 -0.00006 0.00000 -0.00006 2.00291 A8 1.89636 0.00000 0.00001 -0.00007 -0.00006 1.89631 A9 1.89865 0.00000 -0.00002 -0.00005 -0.00008 1.89858 A10 1.89696 0.00000 -0.00003 0.00000 -0.00004 1.89692 A11 1.89693 0.00000 0.00002 0.00004 0.00006 1.89699 A12 1.86740 0.00001 0.00009 0.00010 0.00019 1.86759 A13 2.00297 -0.00001 -0.00006 0.00000 -0.00006 2.00290 A14 1.89692 0.00000 0.00002 0.00003 0.00006 1.89698 A15 1.89696 0.00000 -0.00003 0.00000 -0.00003 1.89693 A16 1.89865 0.00000 -0.00002 -0.00006 -0.00008 1.89857 A17 1.89637 0.00000 0.00001 -0.00007 -0.00005 1.89632 A18 1.86740 0.00001 0.00009 0.00010 0.00019 1.86759 A19 2.17183 -0.00002 -0.00005 -0.00009 -0.00014 2.17170 A20 2.02676 0.00000 0.00001 -0.00006 -0.00004 2.02672 A21 2.08443 0.00002 0.00004 0.00015 0.00019 2.08461 A22 2.12663 0.00000 0.00003 -0.00002 0.00001 2.12664 A23 2.12644 0.00000 -0.00003 0.00003 0.00000 2.12643 A24 2.03011 0.00000 0.00000 -0.00001 0.00000 2.03011 D1 -3.12690 -0.00001 0.00004 -0.00036 -0.00032 -3.12722 D2 -0.00535 0.00000 0.00004 0.00008 0.00012 -0.00524 D3 0.01865 -0.00001 0.00004 -0.00030 -0.00026 0.01838 D4 3.14019 0.00000 0.00004 0.00014 0.00018 3.14037 D5 -2.03494 0.00000 0.00010 -0.00006 0.00004 -2.03490 D6 2.12106 0.00001 0.00017 0.00000 0.00018 2.12124 D7 0.09393 0.00000 0.00007 -0.00005 0.00003 0.09396 D8 1.12610 -0.00001 0.00010 -0.00049 -0.00039 1.12571 D9 -1.00108 0.00000 0.00017 -0.00043 -0.00025 -1.00134 D10 -3.02821 -0.00001 0.00007 -0.00048 -0.00041 -3.02862 D11 0.00018 0.00000 0.00001 0.00034 0.00036 0.00054 D12 2.12999 0.00000 -0.00004 0.00029 0.00025 2.13023 D13 -2.12669 0.00001 0.00006 0.00043 0.00049 -2.12620 D14 2.12705 -0.00001 -0.00003 0.00024 0.00021 2.12726 D15 -2.02634 -0.00001 -0.00008 0.00019 0.00010 -2.02623 D16 0.00018 0.00000 0.00001 0.00033 0.00034 0.00052 D17 -2.12963 0.00001 0.00007 0.00038 0.00045 -2.12918 D18 0.00018 0.00000 0.00001 0.00033 0.00034 0.00052 D19 2.02669 0.00001 0.00011 0.00047 0.00058 2.02727 D20 2.03494 0.00000 -0.00010 0.00006 -0.00005 2.03490 D21 -1.12610 0.00001 -0.00010 0.00049 0.00039 -1.12571 D22 -0.09392 0.00000 -0.00007 0.00006 -0.00001 -0.09393 D23 3.02822 0.00001 -0.00007 0.00049 0.00042 3.02864 D24 -2.12105 -0.00001 -0.00017 0.00001 -0.00016 -2.12121 D25 1.00109 0.00000 -0.00017 0.00044 0.00027 1.00136 D26 -0.01865 0.00001 -0.00004 0.00030 0.00026 -0.01838 D27 3.12690 0.00001 -0.00004 0.00036 0.00033 3.12722 D28 -3.14019 0.00000 -0.00004 -0.00014 -0.00018 -3.14037 D29 0.00535 0.00000 -0.00004 -0.00008 -0.00012 0.00523 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000868 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-4.160415D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3158 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0746 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5103 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0756 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5765 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0854 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0832 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5103 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0832 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0854 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3158 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0756 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0746 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.8358 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.8469 -DE/DX = 0.0 ! ! A3 A(7,1,12) 116.3169 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.4369 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.4289 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.125 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.7616 -DE/DX = 0.0 ! ! A8 A(2,3,13) 108.6537 -DE/DX = 0.0 ! ! A9 A(2,3,14) 108.7848 -DE/DX = 0.0 ! ! A10 A(4,3,13) 108.6875 -DE/DX = 0.0 ! ! A11 A(4,3,14) 108.6859 -DE/DX = 0.0 ! ! A12 A(13,3,14) 106.9943 -DE/DX = 0.0 ! ! A13 A(3,4,5) 114.7616 -DE/DX = 0.0 ! ! A14 A(3,4,15) 108.6858 -DE/DX = 0.0 ! ! A15 A(3,4,16) 108.6877 -DE/DX = 0.0 ! ! A16 A(5,4,15) 108.7846 -DE/DX = 0.0 ! ! A17 A(5,4,16) 108.6539 -DE/DX = 0.0 ! ! A18 A(15,4,16) 106.9942 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.4368 -DE/DX = 0.0 ! ! A20 A(4,5,9) 116.125 -DE/DX = 0.0 ! ! A21 A(6,5,9) 119.4289 -DE/DX = 0.0 ! ! A22 A(5,6,10) 121.847 -DE/DX = 0.0 ! ! A23 A(5,6,11) 121.8358 -DE/DX = 0.0 ! ! A24 A(10,6,11) 116.3169 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.158 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) -0.3067 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 1.0683 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 179.9197 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -116.5936 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) 121.5278 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 5.3819 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 64.5207 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -57.3579 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -173.5038 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0105 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 122.0392 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -121.8502 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 121.8707 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -116.1006 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.01 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -122.0187 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0101 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 116.1207 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 116.5938 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -64.5206 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -5.3813 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 173.5043 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) -121.5272 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 57.3584 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) -1.0683 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) 179.1579 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -179.9196 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) 0.3067 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.632243 0.440011 0.417005 2 6 0 -1.614710 -0.647398 -0.323623 3 6 0 -0.795221 -1.877865 -0.014916 4 6 0 0.308981 -2.221719 -1.086292 5 6 0 0.375776 -1.267051 -2.254649 6 6 0 1.412871 -0.508120 -2.537056 7 1 0 -2.241512 1.286945 0.164937 8 1 0 -2.229606 -0.696665 -1.204741 9 1 0 -0.489650 -1.238102 -2.892686 10 1 0 2.297638 -0.507246 -1.927257 11 1 0 1.420313 0.146911 -3.387304 12 1 0 -1.034757 0.530544 1.305533 13 1 0 -1.465174 -2.726651 0.078741 14 1 0 -0.315785 -1.745275 0.947305 15 1 0 1.274530 -2.240689 -0.595716 16 1 0 0.126083 -3.222139 -1.465441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315787 0.000000 3 C 2.501942 1.510269 0.000000 4 C 3.621196 2.600141 1.576497 0.000000 5 C 3.752857 2.841630 2.600141 1.510269 0.000000 6 C 4.347199 3.752989 3.621196 2.501941 1.315787 7 H 1.073333 2.091233 3.484268 4.514566 4.384916 8 H 2.068558 1.075589 2.206439 2.963822 2.866297 9 H 3.882736 2.866143 2.963821 2.206440 1.075589 10 H 4.672989 4.230573 3.886055 2.757063 2.092378 11 H 4.886386 4.385023 4.514567 3.484268 2.091233 12 H 1.074555 2.092378 2.757064 3.886054 4.230349 13 H 3.189057 2.123099 1.085378 2.181715 3.311229 14 H 2.605716 2.123158 1.083194 2.180103 3.310509 15 H 4.081799 3.310637 2.180101 1.083194 2.123155 16 H 4.477349 3.311102 2.181718 1.085378 2.123103 6 7 8 9 10 6 C 0.000000 7 H 4.886464 0.000000 8 H 3.883072 2.410574 0.000000 9 H 2.068558 4.335198 2.483900 0.000000 10 H 1.074555 5.310393 4.588447 3.038944 0.000000 11 H 1.073333 5.227529 4.335564 2.410574 1.824653 12 H 4.672815 1.824653 3.038944 4.588061 4.757394 13 H 4.477433 4.088897 2.520421 3.463640 4.807134 14 H 4.081614 3.676259 3.064897 3.877240 4.077475 15 H 2.605711 5.038387 3.877356 3.064895 2.413415 16 H 3.189056 5.347473 3.463416 2.520429 3.507074 11 12 13 14 15 11 H 0.000000 12 H 5.310110 0.000000 13 H 5.347603 3.507078 0.000000 14 H 5.038179 2.413421 1.743157 0.000000 15 H 3.676254 4.077657 2.863045 2.270562 0.000000 16 H 4.088898 4.807128 2.272026 2.863166 1.743157 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.173571 -0.978088 -0.259419 2 6 0 -1.420853 -0.152246 0.435343 3 6 0 -0.788245 1.100782 -0.122009 4 6 0 0.788253 1.100791 -0.121872 5 6 0 1.420778 -0.152332 0.435360 6 6 0 2.173628 -0.978037 -0.259423 7 1 0 -2.613769 -1.851246 0.183147 8 1 0 -1.242077 -0.349836 1.477403 9 1 0 1.241823 -0.350117 1.477352 10 1 0 2.378816 -0.817300 -1.301887 11 1 0 2.613760 -1.851270 0.183059 12 1 0 -2.378578 -0.817546 -1.301948 13 1 0 -1.136062 1.951572 0.455247 14 1 0 -1.135192 1.244424 -1.138032 15 1 0 1.135371 1.244616 -1.137811 16 1 0 1.135964 1.951483 0.455592 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6579076 2.2199477 1.7912581 ********************************************************************** 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 -- -11.17055 -11.16997 -11.16893 -11.16855 -11.15427 Alpha occ. eigenvalues -- -11.15425 -1.09484 -1.04826 -0.97382 -0.86744 Alpha occ. eigenvalues -- -0.77447 -0.73385 -0.65966 -0.62208 -0.60857 Alpha occ. eigenvalues -- -0.58585 -0.56074 -0.52189 -0.49433 -0.48281 Alpha occ. eigenvalues -- -0.45685 -0.35928 -0.35723 Alpha virt. eigenvalues -- 0.18069 0.20811 0.27382 0.27747 0.30856 Alpha virt. eigenvalues -- 0.31410 0.33357 0.33516 0.35621 0.38016 Alpha virt. eigenvalues -- 0.41244 0.43385 0.45782 0.46632 0.58430 Alpha virt. eigenvalues -- 0.58883 0.63461 0.84358 0.93003 0.94799 Alpha virt. eigenvalues -- 0.95186 0.97835 1.01088 1.01896 1.08043 Alpha virt. eigenvalues -- 1.08253 1.08924 1.10395 1.12357 1.13129 Alpha virt. eigenvalues -- 1.17542 1.20617 1.27067 1.31015 1.32942 Alpha virt. eigenvalues -- 1.34750 1.35950 1.37634 1.40337 1.41664 Alpha virt. eigenvalues -- 1.42746 1.46244 1.59606 1.69079 1.69382 Alpha virt. eigenvalues -- 1.76526 1.91983 1.96146 2.14995 2.23595 Alpha virt. eigenvalues -- 2.65457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.188402 0.549244 -0.080402 0.001358 0.000062 -0.000238 2 C 0.549244 5.264792 0.272899 -0.065231 -0.015061 0.000062 3 C -0.080402 0.272899 5.449503 0.219797 -0.065231 0.001359 4 C 0.001358 -0.065231 0.219797 5.449507 0.272899 -0.080402 5 C 0.000062 -0.015061 -0.065231 0.272899 5.264785 0.549244 6 C -0.000238 0.000062 0.001359 -0.080402 0.549244 5.188406 7 H 0.395925 -0.051128 0.002690 -0.000067 0.000013 0.000005 8 H -0.040909 0.399256 -0.040183 -0.000008 0.000225 -0.000010 9 H -0.000010 0.000226 -0.000009 -0.040183 0.399256 -0.040908 10 H -0.000006 0.000023 0.000012 -0.001789 -0.055166 0.400191 11 H 0.000005 0.000013 -0.000067 0.002690 -0.051127 0.395926 12 H 0.400191 -0.055166 -0.001789 0.000012 0.000023 -0.000006 13 H 0.001019 -0.050414 0.386932 -0.045244 0.002738 -0.000034 14 H 0.001157 -0.051279 0.394193 -0.038779 0.002639 -0.000008 15 H -0.000008 0.002639 -0.038778 0.394193 -0.051279 0.001156 16 H -0.000034 0.002738 -0.045244 0.386933 -0.050413 0.001019 7 8 9 10 11 12 1 C 0.395925 -0.040909 -0.000010 -0.000006 0.000005 0.400191 2 C -0.051128 0.399256 0.000226 0.000023 0.000013 -0.055166 3 C 0.002690 -0.040183 -0.000009 0.000012 -0.000067 -0.001789 4 C -0.000067 -0.000008 -0.040183 -0.001789 0.002690 0.000012 5 C 0.000013 0.000225 0.399256 -0.055166 -0.051127 0.000023 6 C 0.000005 -0.000010 -0.040908 0.400191 0.395926 -0.000006 7 H 0.467942 -0.002061 -0.000002 0.000000 0.000000 -0.021773 8 H -0.002061 0.460049 0.001105 0.000001 -0.000002 0.002322 9 H -0.000002 0.001105 0.460046 0.002322 -0.002061 0.000001 10 H 0.000000 0.000001 0.002322 0.470769 -0.021773 0.000000 11 H 0.000000 -0.000002 -0.002061 -0.021773 0.467941 0.000000 12 H -0.021773 0.002322 0.000001 0.000000 0.000000 0.470767 13 H -0.000069 -0.000622 0.000061 -0.000001 0.000001 0.000068 14 H 0.000068 0.002230 -0.000007 -0.000005 0.000001 0.002468 15 H 0.000001 -0.000007 0.002230 0.002468 0.000068 -0.000005 16 H 0.000001 0.000061 -0.000622 0.000068 -0.000069 -0.000001 13 14 15 16 1 C 0.001019 0.001157 -0.000008 -0.000034 2 C -0.050414 -0.051279 0.002639 0.002738 3 C 0.386932 0.394193 -0.038778 -0.045244 4 C -0.045244 -0.038779 0.394193 0.386933 5 C 0.002738 0.002639 -0.051279 -0.050413 6 C -0.000034 -0.000008 0.001156 0.001019 7 H -0.000069 0.000068 0.000001 0.000001 8 H -0.000622 0.002230 -0.000007 0.000061 9 H 0.000061 -0.000007 0.002230 -0.000622 10 H -0.000001 -0.000005 0.002468 0.000068 11 H 0.000001 0.000001 0.000068 -0.000069 12 H 0.000068 0.002468 -0.000005 -0.000001 13 H 0.508895 -0.024127 0.001908 -0.003621 14 H -0.024127 0.491329 -0.004435 0.001909 15 H 0.001908 -0.004435 0.491329 -0.024127 16 H -0.003621 0.001909 -0.024127 0.508896 Mulliken atomic charges: 1 1 C -0.415756 2 C -0.203613 3 C -0.455682 4 C -0.455687 5 C -0.203605 6 C -0.415760 7 H 0.208456 8 H 0.218553 9 H 0.218554 10 H 0.202886 11 H 0.208456 12 H 0.202888 13 H 0.222508 14 H 0.222646 15 H 0.222647 16 H 0.222507 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004411 2 C 0.014940 3 C -0.010528 4 C -0.010533 5 C 0.014950 6 C -0.004418 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 733.3215 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3539 Z= 0.0895 Tot= 0.3651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5572 YY= -38.2677 ZZ= -36.4917 XY= 0.0002 XZ= -0.0005 YZ= -0.5938 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7850 YY= 0.5045 ZZ= 2.2805 XY= 0.0002 XZ= -0.0005 YZ= -0.5938 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0011 YYY= 0.3102 ZZZ= -0.5631 XYY= -0.0002 XXY= -7.5985 XXZ= -4.7073 XZZ= -0.0006 YZZ= -0.2521 YYZ= 2.0034 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -702.5021 YYYY= -256.3540 ZZZZ= -92.0440 XXXY= 0.0012 XXXZ= -0.0069 YYYX= -0.0008 YYYZ= -0.7211 ZZZX= -0.0009 ZZZY= -2.1337 XXYY= -137.2061 XXZZ= -118.9816 YYZZ= -59.4519 XXYZ= -0.5035 YYXZ= 0.0003 ZZXY= 0.0013 N-N= 2.186114640854D+02 E-N=-9.754774402728D+02 KE= 2.312654207534D+02 1|1|UNPC-CHWS-268|FOpt|RHF|3-21G|C6H10|JL5810|08-Mar-2013|0||# opt hf/ 3-21g geom=connectivity||Boat HF 3-21G optimisation from starting poin t for QST2||0,1|C,-1.6322432952,0.4400110368,0.4170045004|C,-1.6147097 079,-0.6473980999,-0.3236233684|C,-0.795221359,-1.8778654322,-0.014916 0464|C,0.3089808127,-2.2217192826,-1.0862918769|C,0.3757755703,-1.2670 51274,-2.2546491213|C,1.4128705147,-0.5081201221,-2.5370557294|H,-2.24 15118709,1.286944763,0.1649369587|H,-2.229605923,-0.6966654199,-1.2047 407019|H,-0.4896501519,-1.2381020349,-2.8926864918|H,2.2976380014,-0.5 072459524,-1.9272567241|H,1.4203131658,0.1469106856,-3.3873040474|H,-1 .0347573669,0.5305441802,1.3055332017|H,-1.4651737897,-2.7266510722,0. 078740913|H,-0.3157853827,-1.7452749683,0.9473054059|H,1.2745299233,-2 .2406887141,-0.5957163621|H,0.1260828991,-3.222139003,-1.4654406601||V ersion=EM64W-G09RevC.01|State=1-A|HF=-231.6830255|RMSD=4.109e-009|RMSF =2.801e-005|Dipole=-0.0275101,-0.1399908,0.016593|Quadrupole=-0.163070 7,0.1454369,0.0176338,0.2508989,1.8853682,-0.4525166|PG=C01 [X(C6H10)] ||@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 08 16:14:48 2013.