Entering Link 1 = C:\G09W\l1.exe PID= 2628. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 09-Dec-2009 ****************************************** %mem=500MB %chk=C:\Documents and Settings\jlm07\Desktop\module 3\anti1 C2h\anti_2.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- anti 2 opt ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.66913 0.38347 -0.00391 C 0.66913 -0.38347 0.00391 C -1.51477 0.0588 -1.22443 C -1.7048 0.97723 -2.14796 C 1.51477 -0.0588 1.22443 C 1.96814 -0.95148 2.0789 H -1.2225 0.13699 0.89735 H -0.46511 1.44971 0.0234 H 1.2225 -0.13699 -0.89735 H 0.46511 -1.44971 -0.0234 H -1.46946 -0.9585 -1.57367 H -2.29581 0.78395 -3.02297 H -1.27819 1.9611 -2.06932 H 1.10228 0.66515 1.9061 H 2.56275 -0.66983 2.92708 H 1.76469 -2.00143 1.96759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5425 estimate D2E/DX2 ! ! R2 R(1,3) 1.5199 estimate D2E/DX2 ! ! R3 R(1,7) 1.0859 estimate D2E/DX2 ! ! R4 R(1,8) 1.0859 estimate D2E/DX2 ! ! R5 R(2,5) 1.5199 estimate D2E/DX2 ! ! R6 R(2,9) 1.0859 estimate D2E/DX2 ! ! R7 R(2,10) 1.0859 estimate D2E/DX2 ! ! R8 R(3,4) 1.3163 estimate D2E/DX2 ! ! R9 R(3,11) 1.0765 estimate D2E/DX2 ! ! R10 R(4,12) 1.0734 estimate D2E/DX2 ! ! R11 R(4,13) 1.0753 estimate D2E/DX2 ! ! R12 R(5,6) 1.3163 estimate D2E/DX2 ! ! R13 R(5,14) 1.0765 estimate D2E/DX2 ! ! R14 R(6,15) 1.0734 estimate D2E/DX2 ! ! R15 R(6,16) 1.0753 estimate D2E/DX2 ! ! A1 A(2,1,3) 112.3688 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.9694 estimate D2E/DX2 ! ! A3 A(2,1,8) 108.9701 estimate D2E/DX2 ! ! A4 A(3,1,7) 109.5391 estimate D2E/DX2 ! ! A5 A(3,1,8) 109.5391 estimate D2E/DX2 ! ! A6 A(7,1,8) 107.3217 estimate D2E/DX2 ! ! A7 A(1,2,5) 112.3688 estimate D2E/DX2 ! ! A8 A(1,2,9) 108.9694 estimate D2E/DX2 ! ! A9 A(1,2,10) 108.9701 estimate D2E/DX2 ! ! A10 A(5,2,9) 109.5391 estimate D2E/DX2 ! ! A11 A(5,2,10) 109.5391 estimate D2E/DX2 ! ! A12 A(9,2,10) 107.3217 estimate D2E/DX2 ! ! A13 A(1,3,4) 119.65 estimate D2E/DX2 ! ! A14 A(1,3,11) 116.0364 estimate D2E/DX2 ! ! A15 A(4,3,11) 115.9654 estimate D2E/DX2 ! ! A16 A(3,4,12) 121.721 estimate D2E/DX2 ! ! A17 A(3,4,13) 121.9958 estimate D2E/DX2 ! ! A18 A(12,4,13) 116.2831 estimate D2E/DX2 ! ! A19 A(2,5,6) 124.6148 estimate D2E/DX2 ! ! A20 A(2,5,14) 116.0364 estimate D2E/DX2 ! ! A21 A(6,5,14) 100.1947 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.721 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.9958 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.2831 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,9) 58.4065 estimate D2E/DX2 ! ! D3 D(3,1,2,10) -58.4059 estimate D2E/DX2 ! ! D4 D(7,1,2,5) -58.4065 estimate D2E/DX2 ! ! D5 D(7,1,2,9) 180.0 estimate D2E/DX2 ! ! D6 D(7,1,2,10) 63.1876 estimate D2E/DX2 ! ! D7 D(8,1,2,5) 58.4059 estimate D2E/DX2 ! ! D8 D(8,1,2,9) -63.1876 estimate D2E/DX2 ! ! D9 D(8,1,2,10) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,3,4) -110.96 estimate D2E/DX2 ! ! D11 D(2,1,3,11) 36.0511 estimate D2E/DX2 ! ! D12 D(7,1,3,4) 127.7721 estimate D2E/DX2 ! ! D13 D(7,1,3,11) -85.2168 estimate D2E/DX2 ! ! D14 D(8,1,3,4) 10.3089 estimate D2E/DX2 ! ! D15 D(8,1,3,11) 157.32 estimate D2E/DX2 ! ! D16 D(1,2,5,6) 123.78 estimate D2E/DX2 ! ! D17 D(1,2,5,14) -1.4279 estimate D2E/DX2 ! ! D18 D(9,2,5,6) -114.9521 estimate D2E/DX2 ! ! D19 D(9,2,5,14) 119.84 estimate D2E/DX2 ! ! D20 D(10,2,5,6) 2.5111 estimate D2E/DX2 ! ! D21 D(10,2,5,14) -122.6968 estimate D2E/DX2 ! ! D22 D(1,3,4,12) -179.9995 estimate D2E/DX2 ! ! D23 D(1,3,4,13) 0.0009 estimate D2E/DX2 ! ! D24 D(11,3,4,12) 32.9669 estimate D2E/DX2 ! ! D25 D(11,3,4,13) -147.0327 estimate D2E/DX2 ! ! D26 D(2,5,6,15) 179.9995 estimate D2E/DX2 ! ! D27 D(2,5,6,16) -0.0009 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -48.2389 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 131.7607 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 -0.669125 0.383469 -0.003905 2 6 0 0.669125 -0.383469 0.003905 3 6 0 -1.514768 0.058802 -1.224431 4 6 0 -1.704803 0.977232 -2.147963 5 6 0 1.514768 -0.058802 1.224431 6 6 0 1.968143 -0.951479 2.078899 7 1 0 -1.222498 0.136987 0.897347 8 1 0 -0.465107 1.449707 0.023398 9 1 0 1.222498 -0.136987 -0.897347 10 1 0 0.465107 -1.449707 -0.023398 11 1 0 -1.469461 -0.958505 -1.573668 12 1 0 -2.295807 0.783953 -3.022971 13 1 0 -1.278191 1.961102 -2.069322 14 1 0 1.102280 0.665150 1.906104 15 1 0 2.562747 -0.669830 2.927075 16 1 0 1.764692 -2.001432 1.967589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542455 0.000000 3 C 1.519936 2.544367 0.000000 4 C 2.454010 3.481031 1.316259 0.000000 5 C 2.544367 1.519936 3.897287 4.776195 0.000000 6 C 3.615984 2.513103 4.905438 5.922568 1.316259 7 H 1.085924 2.155771 2.143240 3.195706 2.763683 8 H 1.085925 2.155782 2.143241 2.544580 2.763690 9 H 2.155771 1.085924 2.763683 3.372627 2.143240 10 H 2.155782 1.085925 2.763690 3.887456 2.143241 11 H 2.214856 2.718999 1.076537 2.032800 4.188609 12 H 3.452715 4.394961 2.090601 1.073445 5.768115 13 H 2.669426 3.686098 2.094888 1.075259 4.767540 14 H 2.620182 2.214856 4.125148 4.940907 1.076537 15 H 4.488327 3.494672 5.864473 6.832335 2.090601 16 H 3.936750 2.770221 5.018806 6.152040 2.094888 6 7 8 9 10 6 C 0.000000 7 H 3.572256 0.000000 8 H 3.988920 1.749475 0.000000 9 H 3.174496 3.045323 2.492665 0.000000 10 H 2.631920 2.492665 3.045339 1.749475 0.000000 11 H 5.015817 2.714224 3.059221 2.894641 2.527285 12 H 6.871832 4.115757 3.615945 4.212467 4.648583 13 H 6.019099 3.483048 2.302630 3.468277 4.342639 14 H 1.842028 2.588656 2.572317 2.918427 2.932847 15 H 1.073445 4.370221 4.700179 4.087346 3.703187 16 H 1.075259 3.826428 4.545573 3.460922 2.440768 11 12 13 14 15 11 H 0.000000 12 H 2.412361 0.000000 13 H 2.967551 1.825012 0.000000 14 H 4.621572 5.988063 4.811460 0.000000 15 H 6.049689 7.818062 6.829246 2.226549 0.000000 16 H 4.907947 7.010828 6.423197 2.748314 1.825012 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.575131 -0.338154 0.458012 2 6 0 -0.525788 0.334754 -0.387173 3 6 0 1.903897 0.394018 0.365767 4 6 0 2.916080 -0.169858 -0.258786 5 6 0 -1.854554 -0.397418 -0.294928 6 6 0 -2.987619 0.154526 0.084623 7 1 0 0.251862 -0.374897 1.494052 8 1 0 0.701133 -1.363100 0.122092 9 1 0 -0.202519 0.371497 -1.423212 10 1 0 -0.651790 1.359700 -0.051253 11 1 0 1.848576 1.467155 0.300588 12 1 0 3.868922 0.317134 -0.343724 13 1 0 2.836037 -1.141761 -0.711754 14 1 0 -1.863023 -1.286538 0.311971 15 1 0 -3.900873 -0.407536 0.132963 16 1 0 -3.051203 1.191130 0.363177 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2745012 1.3650826 1.3472349 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.5741187227 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.622282318 A.U. after 13 cycles Convg = 0.3245D-08 -V/T = 2.0011 ********************************************************************** 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 -- -11.17141 -11.16863 -11.16759 -11.16691 -11.16569 Alpha occ. eigenvalues -- -11.16168 -1.10329 -1.06300 -0.98136 -0.86153 Alpha occ. eigenvalues -- -0.76765 -0.75173 -0.65027 -0.63781 -0.61362 Alpha occ. eigenvalues -- -0.57273 -0.55887 -0.53090 -0.49322 -0.47954 Alpha occ. eigenvalues -- -0.46604 -0.35952 -0.34183 Alpha virt. eigenvalues -- 0.15516 0.17277 0.28521 0.28713 0.29887 Alpha virt. eigenvalues -- 0.32603 0.32989 0.33961 0.35858 0.37444 Alpha virt. eigenvalues -- 0.38020 0.39253 0.46182 0.48954 0.52062 Alpha virt. eigenvalues -- 0.59834 0.60077 0.85580 0.89752 0.93933 Alpha virt. eigenvalues -- 0.96732 0.99042 1.01373 1.02564 1.05829 Alpha virt. eigenvalues -- 1.09762 1.10427 1.10800 1.11895 1.13338 Alpha virt. eigenvalues -- 1.18000 1.20753 1.24705 1.29717 1.33148 Alpha virt. eigenvalues -- 1.34978 1.36720 1.36998 1.38754 1.43115 Alpha virt. eigenvalues -- 1.44514 1.46354 1.46996 1.54330 1.69806 Alpha virt. eigenvalues -- 1.74728 1.76988 1.99864 2.18973 2.24816 Alpha virt. eigenvalues -- 2.55707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458200 0.229694 0.290675 -0.097458 -0.068957 0.002288 2 C 0.229694 5.473945 -0.078845 0.001580 0.274196 -0.076956 3 C 0.290675 -0.078845 5.286534 0.528811 0.003687 -0.000093 4 C -0.097458 0.001580 0.528811 5.226941 -0.000079 0.000000 5 C -0.068957 0.274196 0.003687 -0.000079 5.363277 0.492446 6 C 0.002288 -0.076956 -0.000093 0.000000 0.492446 5.289656 7 H 0.383745 -0.048477 -0.046498 0.001584 -0.000420 0.000469 8 H 0.389310 -0.044208 -0.047509 0.000241 0.000109 0.000070 9 H -0.046487 0.383860 0.000233 0.001227 -0.044985 0.000211 10 H -0.044276 0.383991 -0.000183 0.000138 -0.052179 -0.000862 11 H -0.040827 0.000881 0.393987 -0.052998 -0.000057 0.000002 12 H 0.003308 -0.000101 -0.052386 0.394962 0.000001 0.000000 13 H -0.004311 0.000378 -0.054490 0.395292 -0.000005 0.000000 14 H -0.001373 -0.046403 0.000076 -0.000001 0.391956 -0.096828 15 H -0.000087 0.003036 0.000000 0.000000 -0.057161 0.399724 16 H 0.000146 -0.003277 0.000002 0.000000 -0.057620 0.380567 7 8 9 10 11 12 1 C 0.383745 0.389310 -0.046487 -0.044276 -0.040827 0.003308 2 C -0.048477 -0.044208 0.383860 0.383991 0.000881 -0.000101 3 C -0.046498 -0.047509 0.000233 -0.000183 0.393987 -0.052386 4 C 0.001584 0.000241 0.001227 0.000138 -0.052998 0.394962 5 C -0.000420 0.000109 -0.044985 -0.052179 -0.000057 0.000001 6 C 0.000469 0.000070 0.000211 -0.000862 0.000002 0.000000 7 H 0.513291 -0.026233 0.003375 -0.001828 -0.000641 -0.000057 8 H -0.026233 0.501397 -0.001921 0.003097 0.002532 0.000067 9 H 0.003375 -0.001921 0.498036 -0.026316 0.000083 -0.000007 10 H -0.001828 0.003097 -0.026316 0.518672 0.002292 0.000000 11 H -0.000641 0.002532 0.000083 0.002292 0.473102 -0.002806 12 H -0.000057 0.000067 -0.000007 0.000000 -0.002806 0.470759 13 H 0.000016 0.003240 0.000049 0.000004 0.003145 -0.023356 14 H 0.000624 0.002057 0.000509 0.003781 0.000004 0.000000 15 H -0.000003 -0.000001 -0.000043 -0.000022 0.000000 0.000000 16 H -0.000001 0.000006 -0.000045 0.004334 0.000000 0.000000 13 14 15 16 1 C -0.004311 -0.001373 -0.000087 0.000146 2 C 0.000378 -0.046403 0.003036 -0.003277 3 C -0.054490 0.000076 0.000000 0.000002 4 C 0.395292 -0.000001 0.000000 0.000000 5 C -0.000005 0.391956 -0.057161 -0.057620 6 C 0.000000 -0.096828 0.399724 0.380567 7 H 0.000016 0.000624 -0.000003 -0.000001 8 H 0.003240 0.002057 -0.000001 0.000006 9 H 0.000049 0.000509 -0.000043 -0.000045 10 H 0.000004 0.003781 -0.000022 0.004334 11 H 0.003145 0.000004 0.000000 0.000000 12 H -0.023356 0.000000 0.000000 0.000000 13 H 0.473060 0.000000 0.000000 0.000000 14 H 0.000000 0.516108 -0.006495 0.006906 15 H 0.000000 -0.006495 0.469582 -0.025889 16 H 0.000000 0.006906 -0.025889 0.493558 Mulliken atomic charges: 1 1 C -0.453590 2 C -0.453295 3 C -0.223999 4 C -0.400240 5 C -0.244208 6 C -0.390695 7 H 0.221057 8 H 0.217746 9 H 0.232222 10 H 0.209357 11 H 0.221304 12 H 0.209616 13 H 0.206978 14 H 0.229077 15 H 0.217358 16 H 0.201313 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014787 2 C -0.011717 3 C -0.002695 4 C 0.016354 5 C -0.015131 6 C 0.027976 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 907.0061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1674 Y= 0.2684 Z= 0.2914 Tot= 0.4301 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8374 YY= -37.8166 ZZ= -41.7102 XY= -0.0152 XZ= -3.6311 YZ= 0.1762 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2840 YY= 1.3048 ZZ= -2.5888 XY= -0.0152 XZ= -3.6311 YZ= 0.1762 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6734 YYY= 1.7565 ZZZ= 0.2275 XYY= 0.8524 XXY= 0.6706 XXZ= -0.2368 XZZ= 0.3670 YZZ= -0.3355 YYZ= 0.9144 XYZ= 2.0434 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1002.5436 YYYY= -99.6762 ZZZZ= -85.0610 XXXY= 13.8761 XXXZ= -36.3584 YYYX= -1.8328 YYYZ= 1.0947 ZZZX= -5.5940 ZZZY= -0.7334 XXYY= -191.2738 XXZZ= -215.2936 YYZZ= -32.8966 XXYZ= 4.0170 YYXZ= -6.7168 ZZXY= -2.7255 N-N= 2.135741187227D+02 E-N=-9.652976997134D+02 KE= 2.313744642685D+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 -0.005562362 -0.002121664 0.004975387 2 6 0.007971469 -0.002041869 -0.001028316 3 6 0.052235549 0.006328394 -0.015626004 4 6 -0.013617089 0.006877316 -0.005025071 5 6 -0.056770711 -0.012336311 0.033435817 6 6 0.020679067 -0.035689144 -0.008310632 7 1 0.000855299 -0.000623834 0.001568866 8 1 -0.001959539 -0.000770441 -0.000011255 9 1 -0.001311923 0.000584573 -0.000498938 10 1 0.001868669 -0.001711513 -0.001276572 11 1 -0.027695266 -0.008567801 0.015268462 12 1 0.008026082 -0.002590943 -0.005914470 13 1 -0.012010383 0.004412299 0.006047874 14 1 0.021120666 0.052374077 -0.023813551 15 1 -0.013555058 0.002142295 0.009171041 16 1 0.019725531 -0.006265434 -0.008962638 ------------------------------------------------------------------- Cartesian Forces: Max 0.056770711 RMS 0.018027090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041089475 RMS 0.010848280 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. Eigenvalues --- 0.00230 0.00502 0.00502 0.02141 0.02639 Eigenvalues --- 0.03196 0.03196 0.03196 0.03196 0.04046 Eigenvalues --- 0.04046 0.05373 0.05373 0.09233 0.09233 Eigenvalues --- 0.12775 0.12775 0.13655 0.14526 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21964 0.21964 Eigenvalues --- 0.22408 0.23047 0.28303 0.30373 0.30373 Eigenvalues --- 0.35288 0.35288 0.35288 0.35288 0.36416 Eigenvalues --- 0.36416 0.36573 0.36573 0.36798 0.36798 Eigenvalues --- 0.62873 0.628731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.14282443D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.03844159 RMS(Int)= 0.00133639 Iteration 2 RMS(Cart)= 0.00150145 RMS(Int)= 0.00041355 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00041355 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91482 0.00122 0.00000 0.00137 0.00137 2.91618 R2 2.87226 -0.00103 0.00000 -0.00108 -0.00108 2.87118 R3 2.05210 0.00101 0.00000 0.00094 0.00094 2.05304 R4 2.05210 -0.00112 0.00000 -0.00105 -0.00105 2.05105 R5 2.87226 -0.00363 0.00000 -0.00383 -0.00383 2.86843 R6 2.05210 -0.00012 0.00000 -0.00011 -0.00011 2.05199 R7 2.05210 0.00136 0.00000 0.00127 0.00127 2.05337 R8 2.48737 0.01204 0.00000 0.00672 0.00672 2.49409 R9 2.03436 0.00198 0.00000 0.00179 0.00179 2.03615 R10 2.02852 0.00087 0.00000 0.00078 0.00078 2.02930 R11 2.03195 -0.00029 0.00000 -0.00026 -0.00026 2.03169 R12 2.48737 0.03099 0.00000 0.01730 0.01730 2.50467 R13 2.03436 0.01205 0.00000 0.01091 0.01091 2.04527 R14 2.02852 0.00030 0.00000 0.00027 0.00027 2.02879 R15 2.03195 0.00331 0.00000 0.00299 0.00299 2.03493 A1 1.96121 -0.00288 0.00000 -0.00400 -0.00400 1.95721 A2 1.90187 -0.00049 0.00000 -0.00167 -0.00166 1.90021 A3 1.90189 0.00221 0.00000 0.00394 0.00394 1.90583 A4 1.91182 0.00204 0.00000 0.00347 0.00346 1.91528 A5 1.91182 -0.00020 0.00000 -0.00098 -0.00098 1.91084 A6 1.87312 -0.00060 0.00000 -0.00062 -0.00062 1.87250 A7 1.96121 -0.00246 0.00000 -0.00324 -0.00324 1.95797 A8 1.90187 -0.00058 0.00000 -0.00216 -0.00216 1.89971 A9 1.90189 0.00216 0.00000 0.00435 0.00435 1.90624 A10 1.91182 0.00155 0.00000 0.00216 0.00215 1.91397 A11 1.91182 0.00023 0.00000 0.00055 0.00055 1.91237 A12 1.87312 -0.00084 0.00000 -0.00160 -0.00160 1.87152 A13 2.08829 0.01155 0.00000 0.02145 0.02054 2.10883 A14 2.02522 -0.00711 0.00000 -0.00380 -0.00493 2.02028 A15 2.02398 0.00459 0.00000 0.02163 0.02081 2.04479 A16 2.12443 0.00058 0.00000 0.00101 0.00098 2.12542 A17 2.12923 0.00057 0.00000 0.00100 0.00097 2.13020 A18 2.02952 -0.00115 0.00000 -0.00201 -0.00203 2.02749 A19 2.17494 -0.02339 0.00000 -0.01746 -0.01840 2.15654 A20 2.02522 -0.00658 0.00000 -0.00064 -0.00242 2.02279 A21 1.74873 0.04109 0.00000 0.09828 0.09744 1.84617 A22 2.12443 -0.00329 0.00000 -0.00572 -0.00577 2.11866 A23 2.12923 0.00580 0.00000 0.01009 0.01005 2.13927 A24 2.02952 -0.00251 0.00000 -0.00437 -0.00442 2.02510 D1 3.14159 -0.00038 0.00000 -0.00128 -0.00128 3.14031 D2 1.01939 -0.00032 0.00000 -0.00038 -0.00039 1.01900 D3 -1.01938 -0.00020 0.00000 0.00031 0.00030 -1.01907 D4 -1.01939 -0.00002 0.00000 -0.00068 -0.00067 -1.02006 D5 3.14159 0.00003 0.00000 0.00022 0.00022 -3.14137 D6 1.10283 0.00016 0.00000 0.00091 0.00091 1.10374 D7 1.01938 0.00023 0.00000 -0.00015 -0.00014 1.01923 D8 -1.10283 0.00028 0.00000 0.00075 0.00075 -1.10208 D9 3.14159 0.00041 0.00000 0.00144 0.00144 -3.14015 D10 -1.93662 -0.00888 0.00000 -0.03716 -0.03705 -1.97366 D11 0.62921 0.00855 0.00000 0.03981 0.03969 0.66890 D12 2.23004 -0.00777 0.00000 -0.03480 -0.03468 2.19536 D13 -1.48731 0.00966 0.00000 0.04217 0.04205 -1.44526 D14 0.17992 -0.00812 0.00000 -0.03550 -0.03538 0.14454 D15 2.74575 0.00931 0.00000 0.04147 0.04135 2.78710 D16 2.16037 0.01703 0.00000 0.06859 0.06834 2.22870 D17 -0.02492 -0.01669 0.00000 -0.07179 -0.07153 -0.09645 D18 -2.00629 0.01574 0.00000 0.06520 0.06494 -1.94135 D19 2.09160 -0.01798 0.00000 -0.07518 -0.07492 2.01668 D20 0.04383 0.01576 0.00000 0.06485 0.06459 0.10841 D21 -2.14146 -0.01797 0.00000 -0.07554 -0.07528 -2.21674 D22 -3.14158 -0.00197 0.00000 -0.00197 -0.00159 3.14001 D23 0.00002 -0.00531 0.00000 -0.01578 -0.01539 -0.01537 D24 0.57538 -0.01568 0.00000 -0.07084 -0.07123 0.50415 D25 -2.56620 -0.01903 0.00000 -0.08464 -0.08503 -2.65123 D26 3.14158 0.00685 0.00000 0.01333 0.01246 -3.12914 D27 -0.00002 0.01151 0.00000 0.03256 0.03170 0.03168 D28 -0.84193 0.02162 0.00000 0.10412 0.10499 -0.73694 D29 2.29966 0.02628 0.00000 0.12336 0.12422 2.42388 Item Value Threshold Converged? Maximum Force 0.041089 0.000450 NO RMS Force 0.010848 0.000300 NO Maximum Displacement 0.142838 0.001800 NO RMS Displacement 0.037997 0.001200 NO Predicted change in Energy=-2.187931D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667081 0.395672 -0.004854 2 6 0 0.662815 -0.386462 0.027408 3 6 0 -1.493786 0.068915 -1.237029 4 6 0 -1.709106 0.979354 -2.167972 5 6 0 1.490353 -0.059416 1.257153 6 6 0 1.976425 -0.978714 2.078948 7 1 0 -1.234970 0.160431 0.890954 8 1 0 -0.455753 1.460036 0.017482 9 1 0 1.230117 -0.150840 -0.867998 10 1 0 0.451737 -1.452091 0.003585 11 1 0 -1.478705 -0.961657 -1.551142 12 1 0 -2.289730 0.764614 -3.045429 13 1 0 -1.325167 1.980296 -2.086756 14 1 0 1.103611 0.727544 1.891597 15 1 0 2.548561 -0.707408 2.945921 16 1 0 1.840278 -2.034082 1.913875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543178 0.000000 3 C 1.519363 2.541081 0.000000 4 C 2.470947 3.508725 1.319817 0.000000 5 C 2.540529 1.517910 3.891336 4.800735 0.000000 6 C 3.635834 2.507020 4.912799 5.954283 1.325414 7 H 1.086420 2.155549 2.145617 3.201947 2.758590 8 H 1.085371 2.158900 2.141617 2.564791 2.762761 9 H 2.154775 1.085864 2.757557 3.406802 2.142976 10 H 2.160105 1.086595 2.763628 3.911115 2.142359 11 H 2.211804 2.721906 1.077485 2.049655 4.185195 12 H 3.466151 4.414162 2.094716 1.073857 5.786213 13 H 2.697856 3.744770 2.098534 1.075123 4.823826 14 H 2.615725 2.215968 4.119292 4.945188 1.082310 15 H 4.501579 3.489522 5.868587 6.864750 2.095623 16 H 3.983978 2.767640 5.046462 6.191962 2.110223 6 7 8 9 10 6 C 0.000000 7 H 3.608606 0.000000 8 H 4.014055 1.749030 0.000000 9 H 3.150689 3.044249 2.494224 0.000000 10 H 2.618376 2.496524 3.050282 1.748939 0.000000 11 H 5.011563 2.698577 3.061308 2.908922 2.526718 12 H 6.891916 4.119790 3.637101 4.238937 4.661106 13 H 6.083530 3.490960 2.335459 3.543528 4.394109 14 H 1.925674 2.606121 2.545677 2.898780 2.956407 15 H 1.073587 4.392168 4.722232 4.073578 3.688979 16 H 1.076841 3.914001 4.590962 3.414339 2.432277 11 12 13 14 15 11 H 0.000000 12 H 2.422946 0.000000 13 H 2.994252 1.824094 0.000000 14 H 4.623225 5.990857 4.826556 0.000000 15 H 6.042109 7.840420 6.896185 2.293157 0.000000 16 H 4.916512 7.034513 6.491558 2.858278 1.823964 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578830 -0.359862 0.443810 2 6 0 -0.536891 0.338721 -0.361513 3 6 0 1.900315 0.384755 0.356124 4 6 0 2.936629 -0.147419 -0.264165 5 6 0 -1.857157 -0.405351 -0.276041 6 6 0 -2.999630 0.167446 0.075215 7 1 0 0.268304 -0.435126 1.482182 8 1 0 0.707805 -1.371239 0.071636 9 1 0 -0.226153 0.413501 -1.399276 10 1 0 -0.665333 1.351791 0.009809 11 1 0 1.833476 1.460095 0.368320 12 1 0 3.877117 0.365825 -0.336502 13 1 0 2.892837 -1.122643 -0.714622 14 1 0 -1.832028 -1.354624 0.243231 15 1 0 -3.912017 -0.395178 0.135159 16 1 0 -3.076582 1.217860 0.299481 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4156406 1.3568895 1.3351186 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0759381371 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.643305144 A.U. after 11 cycles Convg = 0.6226D-08 -V/T = 2.0015 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 -0.005991573 -0.001822343 0.003127614 2 6 0.007115531 0.000300120 -0.003483094 3 6 0.045052420 0.007063460 -0.016792130 4 6 -0.011617102 0.001851568 0.000031661 5 6 -0.050503859 -0.022133879 0.040971972 6 6 0.015143421 -0.014796547 -0.012738552 7 1 0.000549060 -0.000724033 0.000867793 8 1 -0.001255650 -0.000365363 -0.000029620 9 1 -0.001213075 0.000685632 -0.000802367 10 1 0.001683742 -0.000392521 -0.000790977 11 1 -0.024516177 -0.005049072 0.012951521 12 1 0.007399743 -0.002324444 -0.004721981 13 1 -0.009954306 0.003053051 0.005378107 14 1 0.023975420 0.035155120 -0.023201449 15 1 -0.011329606 0.000699168 0.007619584 16 1 0.015462011 -0.001199917 -0.008388082 ------------------------------------------------------------------- Cartesian Forces: Max 0.050503859 RMS 0.015687017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027596378 RMS 0.007675398 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= -2.10D-02 DEPred=-2.19D-02 R= 9.61D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9982D-01 Trust test= 9.61D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07144847 RMS(Int)= 0.00673603 Iteration 2 RMS(Cart)= 0.00715460 RMS(Int)= 0.00289293 Iteration 3 RMS(Cart)= 0.00006524 RMS(Int)= 0.00289228 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00289228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91618 0.00112 0.00273 0.00000 0.00273 2.91891 R2 2.87118 -0.00189 -0.00216 0.00000 -0.00216 2.86902 R3 2.05304 0.00059 0.00187 0.00000 0.00187 2.05491 R4 2.05105 -0.00060 -0.00209 0.00000 -0.00209 2.04896 R5 2.86843 -0.00099 -0.00766 0.00000 -0.00766 2.86078 R6 2.05199 0.00018 -0.00023 0.00000 -0.00023 2.05176 R7 2.05337 0.00008 0.00253 0.00000 0.00253 2.05590 R8 2.49409 0.00361 0.01345 0.00000 0.01345 2.50754 R9 2.03615 0.00071 0.00358 0.00000 0.00358 2.03973 R10 2.02930 0.00032 0.00156 0.00000 0.00156 2.03085 R11 2.03169 -0.00031 -0.00052 0.00000 -0.00052 2.03117 R12 2.50467 0.00930 0.03460 0.00000 0.03460 2.53927 R13 2.04527 0.00339 0.02182 0.00000 0.02182 2.06709 R14 2.02879 0.00029 0.00054 0.00000 0.00054 2.02932 R15 2.03493 0.00051 0.00598 0.00000 0.00598 2.04091 A1 1.95721 -0.00191 -0.00800 0.00000 -0.00800 1.94921 A2 1.90021 -0.00026 -0.00333 0.00000 -0.00331 1.89690 A3 1.90583 0.00135 0.00788 0.00000 0.00788 1.91370 A4 1.91528 0.00120 0.00693 0.00000 0.00691 1.92219 A5 1.91084 -0.00002 -0.00195 0.00000 -0.00193 1.90891 A6 1.87250 -0.00029 -0.00124 0.00000 -0.00123 1.87127 A7 1.95797 -0.00118 -0.00648 0.00000 -0.00648 1.95148 A8 1.89971 -0.00077 -0.00432 0.00000 -0.00431 1.89540 A9 1.90624 0.00135 0.00870 0.00000 0.00872 1.91496 A10 1.91397 0.00131 0.00431 0.00000 0.00427 1.91824 A11 1.91237 -0.00021 0.00110 0.00000 0.00111 1.91348 A12 1.87152 -0.00048 -0.00319 0.00000 -0.00318 1.86834 A13 2.10883 0.00842 0.04108 0.00000 0.03565 2.14447 A14 2.02028 -0.00493 -0.00987 0.00000 -0.01612 2.00416 A15 2.04479 0.00293 0.04162 0.00000 0.03674 2.08153 A16 2.12542 0.00047 0.00197 0.00000 0.00181 2.12723 A17 2.13020 -0.00013 0.00195 0.00000 0.00179 2.13199 A18 2.02749 -0.00037 -0.00406 0.00000 -0.00422 2.02328 A19 2.15654 -0.01135 -0.03681 0.00000 -0.04474 2.11180 A20 2.02279 -0.00487 -0.00485 0.00000 -0.01664 2.00615 A21 1.84617 0.02760 0.19489 0.00000 0.18956 2.03573 A22 2.11866 -0.00095 -0.01155 0.00000 -0.01184 2.10682 A23 2.13927 0.00169 0.02009 0.00000 0.01980 2.15907 A24 2.02510 -0.00079 -0.00884 0.00000 -0.00913 2.01597 D1 3.14031 0.00005 -0.00256 0.00000 -0.00256 3.13775 D2 1.01900 -0.00031 -0.00077 0.00000 -0.00081 1.01819 D3 -1.01907 -0.00005 0.00060 0.00000 0.00058 -1.01849 D4 -1.02006 0.00013 -0.00134 0.00000 -0.00132 -1.02137 D5 -3.14137 -0.00023 0.00044 0.00000 0.00044 -3.14094 D6 1.10374 0.00003 0.00182 0.00000 0.00183 1.10557 D7 1.01923 0.00040 -0.00029 0.00000 -0.00026 1.01897 D8 -1.10208 0.00004 0.00150 0.00000 0.00149 -1.10059 D9 -3.14015 0.00030 0.00288 0.00000 0.00288 -3.13727 D10 -1.97366 -0.00706 -0.07409 0.00000 -0.07317 -2.04683 D11 0.66890 0.00719 0.07938 0.00000 0.07841 0.74731 D12 2.19536 -0.00628 -0.06936 0.00000 -0.06840 2.12696 D13 -1.44526 0.00796 0.08411 0.00000 0.08318 -1.36208 D14 0.14454 -0.00663 -0.07077 0.00000 -0.06982 0.07472 D15 2.78710 0.00762 0.08270 0.00000 0.08177 2.86887 D16 2.22870 0.01343 0.13667 0.00000 0.13368 2.36238 D17 -0.09645 -0.01389 -0.14306 0.00000 -0.14005 -0.23650 D18 -1.94135 0.01258 0.12988 0.00000 0.12687 -1.81449 D19 2.01668 -0.01474 -0.14985 0.00000 -0.14686 1.86982 D20 0.10841 0.01264 0.12917 0.00000 0.12617 0.23459 D21 -2.21674 -0.01468 -0.15055 0.00000 -0.14755 -2.36429 D22 3.14001 -0.00166 -0.00317 0.00000 -0.00100 3.13902 D23 -0.01537 -0.00392 -0.03077 0.00000 -0.02859 -0.04396 D24 0.50415 -0.01399 -0.14246 0.00000 -0.14464 0.35951 D25 -2.65123 -0.01625 -0.17006 0.00000 -0.17224 -2.82347 D26 -3.12914 0.00462 0.02493 0.00000 0.01847 -3.11067 D27 0.03168 0.00785 0.06340 0.00000 0.05693 0.08861 D28 -0.73694 0.01906 0.20997 0.00000 0.21645 -0.52050 D29 2.42388 0.02229 0.24844 0.00000 0.25490 2.67878 Item Value Threshold Converged? Maximum Force 0.027596 0.000450 NO RMS Force 0.007675 0.000300 NO Maximum Displacement 0.263909 0.001800 NO RMS Displacement 0.072806 0.001200 NO Predicted change in Energy=-2.613777D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664632 0.418319 -0.005036 2 6 0 0.647914 -0.391854 0.076837 3 6 0 -1.451364 0.086268 -1.260337 4 6 0 -1.711698 0.981147 -2.204885 5 6 0 1.437409 -0.059082 1.324927 6 6 0 1.990160 -1.028717 2.073172 7 1 0 -1.261630 0.204561 0.878347 8 1 0 -0.439825 1.478935 0.008508 9 1 0 1.243133 -0.176902 -0.805405 10 1 0 0.423957 -1.456337 0.058911 11 1 0 -1.496236 -0.964657 -1.502419 12 1 0 -2.268387 0.728061 -3.088619 13 1 0 -1.412254 2.009662 -2.116603 14 1 0 1.107868 0.840321 1.853126 15 1 0 2.525252 -0.789390 2.972950 16 1 0 1.979933 -2.074143 1.802270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544623 0.000000 3 C 1.518218 2.534483 0.000000 4 C 2.500491 3.557970 1.326933 0.000000 5 C 2.532842 1.513859 3.879398 4.843399 0.000000 6 C 3.668893 2.488488 4.919305 6.003755 1.343725 7 H 1.087412 2.155107 2.150340 3.211224 2.748409 8 H 1.084264 2.165109 2.138387 2.600877 2.760881 9 H 2.152776 1.085744 2.745276 3.468522 2.142413 10 H 2.168744 1.087935 2.763490 3.953115 2.140608 11 H 2.201441 2.723881 1.079379 2.079912 4.173754 12 H 3.489478 4.447374 2.102864 1.074682 5.816520 13 H 2.747731 3.850032 2.105745 1.074850 4.923861 14 H 2.602423 2.210208 4.100234 4.943403 1.093855 15 H 4.527948 3.474177 5.873753 6.920731 2.105405 16 H 4.058626 2.753451 5.081411 6.246617 2.140715 6 7 8 9 10 6 C 0.000000 7 H 3.677325 0.000000 8 H 4.056598 1.748145 0.000000 9 H 3.093516 3.042100 2.497318 0.000000 10 H 2.587102 2.504249 3.060145 1.747869 0.000000 11 H 4.994388 2.662734 3.061052 2.934370 2.523220 12 H 6.918495 4.126067 3.674186 4.285184 4.682655 13 H 6.193737 3.500114 2.396536 3.681221 4.485274 14 H 2.078500 2.639868 2.491143 2.849706 2.993590 15 H 1.073872 4.440245 4.767064 4.036698 3.654023 16 H 1.080004 4.068643 4.658023 3.307924 2.417032 11 12 13 14 15 11 H 0.000000 12 H 2.444901 0.000000 13 H 3.038230 1.822163 0.000000 14 H 4.615082 5.986029 4.845319 0.000000 15 H 6.019303 7.875548 7.017278 2.432888 0.000000 16 H 4.922974 7.058425 6.598633 3.042563 1.821663 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585883 -0.395608 0.419825 2 6 0 -0.559091 0.338130 -0.312652 3 6 0 1.891839 0.373621 0.331778 4 6 0 2.970818 -0.106125 -0.273530 5 6 0 -1.861620 -0.429049 -0.231252 6 6 0 -3.016390 0.196231 0.053576 7 1 0 0.301947 -0.533178 1.460460 8 1 0 0.719977 -1.382246 -0.009352 9 1 0 -0.274454 0.474147 -1.351555 10 1 0 -0.691740 1.329999 0.114199 11 1 0 1.801863 1.438404 0.484104 12 1 0 3.886763 0.453308 -0.328499 13 1 0 2.994577 -1.090176 -0.705250 14 1 0 -1.766945 -1.463834 0.110472 15 1 0 -3.933121 -0.356645 0.138034 16 1 0 -3.107500 1.267019 0.160916 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6187891 1.3449214 1.3159219 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.2731081735 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.669765465 A.U. after 11 cycles Convg = 0.8669D-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 -0.006483595 -0.001394423 -0.000112171 2 6 0.004551941 0.003565483 -0.007802130 3 6 0.029833575 0.008571326 -0.017509627 4 6 -0.007775226 -0.007114705 0.009022250 5 6 -0.032045874 -0.037895467 0.041023673 6 6 0.004526020 0.022109379 -0.014945757 7 1 -0.000074643 -0.000910900 -0.000483435 8 1 0.000218009 0.000387941 0.000102292 9 1 -0.000793485 0.001016661 -0.001202446 10 1 0.000858617 0.002035939 -0.000261374 11 1 -0.017904691 0.000611240 0.007221340 12 1 0.006043548 -0.001922240 -0.002443990 13 1 -0.005522309 0.000948943 0.003946914 14 1 0.025551446 0.004962047 -0.015162051 15 1 -0.006493415 -0.000997645 0.004758526 16 1 0.005510083 0.006026420 -0.006152015 ------------------------------------------------------------------- Cartesian Forces: Max 0.041023673 RMS 0.012936400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027224059 RMS 0.005826074 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 2 3 Use linear search instead of GDIIS. Linear search step of 0.527 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.88036. Iteration 1 RMS(Cart)= 0.06018425 RMS(Int)= 0.00558421 Iteration 2 RMS(Cart)= 0.00518338 RMS(Int)= 0.00409154 Iteration 3 RMS(Cart)= 0.00003523 RMS(Int)= 0.00409142 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00409142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91891 0.00100 0.00240 0.00000 0.00240 2.92132 R2 2.86902 -0.00286 -0.00190 0.00000 -0.00190 2.86711 R3 2.05491 -0.00017 0.00165 0.00000 0.00165 2.05656 R4 2.04896 0.00043 -0.00184 0.00000 -0.00184 2.04712 R5 2.86078 0.00504 -0.00674 0.00000 -0.00674 2.85404 R6 2.05176 0.00074 -0.00020 0.00000 -0.00020 2.05156 R7 2.05590 -0.00216 0.00223 0.00000 0.00223 2.05813 R8 2.50754 -0.01152 0.01184 0.00000 0.01184 2.51938 R9 2.03973 -0.00147 0.00315 0.00000 0.00315 2.04288 R10 2.03085 -0.00067 0.00137 0.00000 0.00137 2.03223 R11 2.03117 -0.00031 -0.00045 0.00000 -0.00045 2.03072 R12 2.53927 -0.02722 0.03046 0.00000 0.03046 2.56973 R13 2.06709 -0.01094 0.01921 0.00000 0.01921 2.08629 R14 2.02932 0.00053 0.00047 0.00000 0.00047 2.02980 R15 2.04091 -0.00434 0.00526 0.00000 0.00526 2.04617 A1 1.94921 0.00002 -0.00704 0.00000 -0.00703 1.94217 A2 1.89690 0.00023 -0.00291 0.00000 -0.00290 1.89400 A3 1.91370 -0.00044 0.00693 0.00000 0.00693 1.92064 A4 1.92219 -0.00052 0.00608 0.00000 0.00606 1.92824 A5 1.90891 0.00042 -0.00170 0.00000 -0.00168 1.90724 A6 1.87127 0.00031 -0.00108 0.00000 -0.00108 1.87019 A7 1.95148 0.00147 -0.00571 0.00000 -0.00571 1.94577 A8 1.89540 -0.00106 -0.00380 0.00000 -0.00379 1.89161 A9 1.91496 -0.00064 0.00767 0.00000 0.00769 1.92265 A10 1.91824 0.00050 0.00376 0.00000 0.00372 1.92197 A11 1.91348 -0.00061 0.00098 0.00000 0.00100 1.91448 A12 1.86834 0.00030 -0.00280 0.00000 -0.00279 1.86555 A13 2.14447 0.00344 0.03138 0.00000 0.02566 2.17013 A14 2.00416 0.00004 -0.01419 0.00000 -0.02041 1.98375 A15 2.08153 -0.00067 0.03234 0.00000 0.02709 2.10862 A16 2.12723 0.00012 0.00160 0.00000 0.00143 2.12866 A17 2.13199 -0.00117 0.00158 0.00000 0.00141 2.13341 A18 2.02328 0.00105 -0.00371 0.00000 -0.00388 2.01940 A19 2.11180 0.00914 -0.03939 0.00000 -0.05087 2.06092 A20 2.00615 -0.00125 -0.01465 0.00000 -0.02933 1.97682 A21 2.03573 0.00002 0.16688 0.00000 0.15988 2.19561 A22 2.10682 0.00320 -0.01042 0.00000 -0.01073 2.09609 A23 2.15907 -0.00541 0.01743 0.00000 0.01712 2.17619 A24 2.01597 0.00219 -0.00804 0.00000 -0.00835 2.00762 D1 3.13775 0.00067 -0.00226 0.00000 -0.00226 3.13549 D2 1.01819 -0.00017 -0.00071 0.00000 -0.00075 1.01744 D3 -1.01849 0.00043 0.00051 0.00000 0.00049 -1.01800 D4 -1.02137 0.00018 -0.00116 0.00000 -0.00113 -1.02250 D5 -3.14094 -0.00066 0.00038 0.00000 0.00038 -3.14056 D6 1.10557 -0.00005 0.00161 0.00000 0.00162 1.10720 D7 1.01897 0.00044 -0.00023 0.00000 -0.00021 1.01876 D8 -1.10059 -0.00041 0.00131 0.00000 0.00130 -1.09929 D9 -3.13727 0.00020 0.00254 0.00000 0.00255 -3.13472 D10 -2.04683 -0.00379 -0.06441 0.00000 -0.06320 -2.11003 D11 0.74731 0.00490 0.06903 0.00000 0.06777 0.81509 D12 2.12696 -0.00374 -0.06022 0.00000 -0.05897 2.06799 D13 -1.36208 0.00495 0.07323 0.00000 0.07200 -1.29008 D14 0.07472 -0.00405 -0.06146 0.00000 -0.06022 0.01451 D15 2.86887 0.00464 0.07198 0.00000 0.07076 2.93963 D16 2.36238 0.00652 0.11768 0.00000 0.11148 2.47386 D17 -0.23650 -0.00846 -0.12329 0.00000 -0.11706 -0.35356 D18 -1.81449 0.00648 0.11169 0.00000 0.10546 -1.70903 D19 1.86982 -0.00849 -0.12929 0.00000 -0.12308 1.74674 D20 0.23459 0.00677 0.11108 0.00000 0.10486 0.33945 D21 -2.36429 -0.00820 -0.12990 0.00000 -0.12368 -2.48797 D22 3.13902 -0.00118 -0.00088 0.00000 0.00137 3.14039 D23 -0.04396 -0.00121 -0.02517 0.00000 -0.02291 -0.06688 D24 0.35951 -0.01042 -0.12734 0.00000 -0.12959 0.22991 D25 -2.82347 -0.01045 -0.15163 0.00000 -0.15388 -2.97735 D26 -3.11067 -0.00046 0.01626 0.00000 0.00651 -3.10415 D27 0.08861 -0.00021 0.05012 0.00000 0.04035 0.12895 D28 -0.52050 0.01445 0.19055 0.00000 0.20032 -0.32018 D29 2.67878 0.01470 0.22441 0.00000 0.23415 2.91293 Item Value Threshold Converged? Maximum Force 0.027224 0.000450 NO RMS Force 0.005826 0.000300 NO Maximum Displacement 0.194140 0.001800 NO RMS Displacement 0.060924 0.001200 NO Predicted change in Energy=-6.704789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663432 0.436333 -0.002830 2 6 0 0.633821 -0.394924 0.123422 3 6 0 -1.412371 0.097798 -1.278139 4 6 0 -1.707315 0.979484 -2.233676 5 6 0 1.387511 -0.055437 1.387416 6 6 0 1.997555 -1.067465 2.060337 7 1 0 -1.285974 0.239853 0.867918 8 1 0 -0.428900 1.493906 0.004161 9 1 0 1.253511 -0.196483 -0.745610 10 1 0 0.400792 -1.458727 0.109594 11 1 0 -1.509178 -0.964196 -1.455511 12 1 0 -2.239847 0.697003 -3.124248 13 1 0 -1.481665 2.025741 -2.137673 14 1 0 1.110675 0.926294 1.809818 15 1 0 2.513243 -0.868045 2.981227 16 1 0 2.081175 -2.084943 1.699535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545895 0.000000 3 C 1.517211 2.528645 0.000000 4 C 2.522178 3.595250 1.333197 0.000000 5 C 2.526062 1.510293 3.868851 4.874559 0.000000 6 C 3.687671 2.462463 4.912317 6.029479 1.359844 7 H 1.088285 2.154722 2.154464 3.216282 2.739452 8 H 1.083289 2.170548 2.135562 2.628096 2.759204 9 H 2.151011 1.085638 2.734432 3.516210 2.141880 10 H 2.176342 1.089115 2.763355 3.984960 2.139082 11 H 2.187933 2.722047 1.081048 2.103020 4.159193 12 H 3.506605 4.471870 2.109948 1.075408 5.837722 13 H 2.784471 3.930324 2.112005 1.074610 4.998972 14 H 2.583256 2.194753 4.072793 4.928868 1.104019 15 H 4.549424 3.452988 5.872435 6.958569 2.113726 16 H 4.097285 2.726744 5.082889 6.262070 2.167368 6 7 8 9 10 6 C 0.000000 7 H 3.729947 0.000000 8 H 4.083646 1.747369 0.000000 9 H 3.030767 3.040205 2.500016 0.000000 10 H 2.551106 2.511057 3.068802 1.746930 0.000000 11 H 4.966792 2.626380 3.056126 2.953946 2.518352 12 H 6.924510 4.129920 3.701557 4.319698 4.698710 13 H 6.268666 3.501609 2.445121 3.789104 4.553610 14 H 2.196450 2.665015 2.439850 2.794860 3.013806 15 H 1.074123 4.486375 4.806031 3.990893 3.613535 16 H 1.082789 4.175399 4.688596 3.198443 2.396612 11 12 13 14 15 11 H 0.000000 12 H 2.465389 0.000000 13 H 3.066892 1.820361 0.000000 14 H 4.593469 5.968548 4.848885 0.000000 15 H 5.989470 7.894179 7.108897 2.561064 0.000000 16 H 4.909279 7.048357 6.657005 3.165688 1.819411 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.590858 0.422414 0.401881 2 6 0 0.579355 -0.330803 -0.271214 3 6 0 -1.881753 -0.369235 0.308023 4 6 0 -2.993267 0.071807 -0.281412 5 6 0 1.865141 0.457105 -0.187911 6 6 0 3.020713 -0.224959 0.032586 7 1 0 -0.331105 0.605197 1.442786 8 1 0 -0.729151 1.388947 -0.067378 9 1 0 0.318393 -0.511019 -1.309497 10 1 0 0.715574 -1.305803 0.194607 11 1 0 -1.771860 -1.411380 0.573582 12 1 0 -3.888036 -0.523027 -0.326847 13 1 0 -3.071654 1.063391 -0.688110 14 1 0 1.705556 1.533861 -0.003554 15 1 0 3.949061 0.306111 0.131952 16 1 0 3.107241 -1.304254 0.040742 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6813980 1.3399257 1.3052096 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.7942894199 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.677033415 A.U. after 13 cycles Convg = 0.6470D-08 -V/T = 2.0027 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 -0.006557870 -0.001201307 -0.002611797 2 6 0.000845931 0.005488911 -0.011445059 3 6 0.015842908 0.010154018 -0.016701848 4 6 -0.004653674 -0.013995680 0.015785302 5 6 -0.012591347 -0.049147838 0.028822706 6 6 -0.003135498 0.048540114 -0.010030882 7 1 -0.000589508 -0.001063118 -0.001624821 8 1 0.001555952 0.001025468 0.000381074 9 1 -0.000247607 0.001409990 -0.001371720 10 1 -0.000230067 0.004032769 -0.000216871 11 1 -0.011935895 0.003971218 0.001254516 12 1 0.004766018 -0.001720973 -0.000572301 13 1 -0.001384419 -0.000203606 0.002669606 14 1 0.024152399 -0.015223010 -0.003370752 15 1 -0.002442912 -0.001551834 0.002838761 16 1 -0.003394410 0.009484877 -0.003805915 ------------------------------------------------------------------- Cartesian Forces: Max 0.049147838 RMS 0.013201985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.051496361 RMS 0.009117694 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00502 0.00502 0.01778 0.02197 Eigenvalues --- 0.03150 0.03200 0.03214 0.03564 0.04112 Eigenvalues --- 0.04144 0.05378 0.05384 0.09074 0.09114 Eigenvalues --- 0.12674 0.12706 0.14538 0.15770 0.16000 Eigenvalues --- 0.16000 0.16000 0.16247 0.21645 0.21930 Eigenvalues --- 0.21960 0.22254 0.28300 0.30370 0.30671 Eigenvalues --- 0.35286 0.35288 0.35288 0.35305 0.36416 Eigenvalues --- 0.36524 0.36573 0.36760 0.36797 0.36868 Eigenvalues --- 0.62803 0.643781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.19767741D-02 EMin= 2.29998432D-03 Quartic linear search produced a step of 0.02214. Iteration 1 RMS(Cart)= 0.06576086 RMS(Int)= 0.00513825 Iteration 2 RMS(Cart)= 0.00610038 RMS(Int)= 0.00295244 Iteration 3 RMS(Cart)= 0.00002774 RMS(Int)= 0.00295234 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00295234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92132 0.00097 0.00005 0.00252 0.00257 2.92389 R2 2.86711 -0.00295 -0.00004 -0.00853 -0.00857 2.85854 R3 2.05656 -0.00077 0.00004 -0.00221 -0.00217 2.05439 R4 2.04712 0.00134 -0.00004 0.00361 0.00356 2.05068 R5 2.85404 0.01161 -0.00015 0.03343 0.03328 2.88732 R6 2.05156 0.00121 0.00000 0.00305 0.00304 2.05460 R7 2.05813 -0.00389 0.00005 -0.01010 -0.01005 2.04808 R8 2.51938 -0.02306 0.00026 -0.03539 -0.03513 2.48425 R9 2.04288 -0.00304 0.00007 -0.00797 -0.00790 2.03499 R10 2.03223 -0.00143 0.00003 -0.00368 -0.00365 2.02858 R11 2.03072 -0.00025 -0.00001 -0.00055 -0.00056 2.03016 R12 2.56973 -0.05150 0.00067 -0.08077 -0.08009 2.48964 R13 2.08629 -0.02088 0.00043 -0.05453 -0.05410 2.03219 R14 2.02980 0.00097 0.00001 0.00212 0.00213 2.03193 R15 2.04617 -0.00791 0.00012 -0.02009 -0.01997 2.02620 A1 1.94217 0.00174 -0.00016 0.00687 0.00672 1.94889 A2 1.89400 0.00065 -0.00006 0.00434 0.00429 1.89830 A3 1.92064 -0.00207 0.00015 -0.01152 -0.01138 1.90926 A4 1.92824 -0.00203 0.00013 -0.01366 -0.01352 1.91472 A5 1.90724 0.00085 -0.00004 0.00767 0.00766 1.91490 A6 1.87019 0.00080 -0.00002 0.00607 0.00608 1.87626 A7 1.94577 0.00402 -0.00013 0.01633 0.01620 1.96198 A8 1.89161 -0.00127 -0.00008 -0.00331 -0.00351 1.88810 A9 1.92265 -0.00277 0.00017 -0.01866 -0.01849 1.90416 A10 1.92197 -0.00055 0.00008 0.00430 0.00435 1.92632 A11 1.91448 -0.00063 0.00002 -0.00283 -0.00272 1.91177 A12 1.86555 0.00105 -0.00006 0.00358 0.00345 1.86901 A13 2.17013 -0.00004 0.00057 0.00204 -0.00006 2.17007 A14 1.98375 0.00486 -0.00045 0.03556 0.03251 2.01626 A15 2.10862 -0.00384 0.00060 -0.01268 -0.01486 2.09376 A16 2.12866 -0.00032 0.00003 -0.00127 -0.00138 2.12728 A17 2.13341 -0.00173 0.00003 -0.00895 -0.00906 2.12435 A18 2.01940 0.00214 -0.00009 0.01195 0.01172 2.03112 A19 2.06092 0.02436 -0.00113 0.11742 0.10787 2.16879 A20 1.97682 0.00256 -0.00065 0.05360 0.04530 2.02212 A21 2.19561 -0.02332 0.00354 -0.10289 -0.10875 2.08686 A22 2.09609 0.00652 -0.00024 0.03557 0.03517 2.13125 A23 2.17619 -0.01062 0.00038 -0.05677 -0.05656 2.11963 A24 2.00762 0.00424 -0.00018 0.02385 0.02350 2.03112 D1 3.13549 0.00103 -0.00005 0.01526 0.01522 -3.13248 D2 1.01744 0.00003 -0.00002 0.00182 0.00181 1.01925 D3 -1.01800 0.00104 0.00001 0.00981 0.00976 -1.00824 D4 -1.02250 0.00003 -0.00002 0.00547 0.00547 -1.01703 D5 -3.14056 -0.00097 0.00001 -0.00797 -0.00793 3.13470 D6 1.10720 0.00004 0.00004 0.00002 0.00001 1.10721 D7 1.01876 0.00020 0.00000 0.00883 0.00885 1.02762 D8 -1.09929 -0.00080 0.00003 -0.00461 -0.00455 -1.10384 D9 -3.13472 0.00022 0.00006 0.00338 0.00339 -3.13133 D10 -2.11003 -0.00134 -0.00140 -0.04389 -0.04602 -2.15605 D11 0.81509 0.00332 0.00150 0.08354 0.08572 0.90081 D12 2.06799 -0.00195 -0.00131 -0.04473 -0.04674 2.02125 D13 -1.29008 0.00272 0.00159 0.08270 0.08500 -1.20507 D14 0.01451 -0.00223 -0.00133 -0.04871 -0.05073 -0.03622 D15 2.93963 0.00243 0.00157 0.07872 0.08102 3.02064 D16 2.47386 0.00149 0.00247 0.05049 0.05799 2.53185 D17 -0.35356 -0.00467 -0.00259 -0.13595 -0.14363 -0.49719 D18 -1.70903 0.00215 0.00234 0.05990 0.06734 -1.64169 D19 1.74674 -0.00401 -0.00273 -0.12654 -0.13429 1.61245 D20 0.33945 0.00273 0.00232 0.06513 0.07250 0.41195 D21 -2.48797 -0.00343 -0.00274 -0.12131 -0.12912 -2.61709 D22 3.14039 -0.00102 0.00003 0.00087 -0.00003 3.14036 D23 -0.06688 0.00096 -0.00051 0.03435 0.03292 -0.03396 D24 0.22991 -0.00705 -0.00287 -0.14094 -0.14288 0.08703 D25 -2.97735 -0.00507 -0.00341 -0.10745 -0.10994 -3.08729 D26 -3.10415 -0.00373 0.00014 -0.07098 -0.06389 3.11515 D27 0.12895 -0.00597 0.00089 -0.10924 -0.10141 0.02754 D28 -0.32018 0.01005 0.00444 0.17977 0.17727 -0.14291 D29 2.91293 0.00780 0.00518 0.14150 0.13974 3.05267 Item Value Threshold Converged? Maximum Force 0.051496 0.000450 NO RMS Force 0.009118 0.000300 NO Maximum Displacement 0.221690 0.001800 NO RMS Displacement 0.062878 0.001200 NO Predicted change in Energy=-1.378721D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675685 0.415597 -0.030945 2 6 0 0.618312 -0.420554 0.111979 3 6 0 -1.402931 0.103106 -1.319993 4 6 0 -1.717571 0.998472 -2.229673 5 6 0 1.360333 -0.127491 1.415055 6 6 0 2.026457 -1.028458 2.108047 7 1 0 -1.323761 0.204542 0.816003 8 1 0 -0.427921 1.471568 0.002876 9 1 0 1.255833 -0.207754 -0.742652 10 1 0 0.366733 -1.473793 0.067158 11 1 0 -1.591295 -0.940871 -1.505134 12 1 0 -2.233977 0.732380 -3.132376 13 1 0 -1.497474 2.041399 -2.095470 14 1 0 1.227988 0.860672 1.818144 15 1 0 2.556803 -0.778805 3.009474 16 1 0 2.107757 -2.043818 1.773251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547257 0.000000 3 C 1.512674 2.531835 0.000000 4 C 2.501934 3.599072 1.314609 0.000000 5 C 2.555627 1.527903 3.894777 4.901563 0.000000 6 C 3.736596 2.517281 4.979217 6.077993 1.317460 7 H 1.087137 2.158250 2.139869 3.171995 2.770102 8 H 1.085175 2.164863 2.138531 2.621314 2.783719 9 H 2.150780 1.087249 2.738428 3.536573 2.161726 10 H 2.160105 1.083796 2.746364 3.966340 2.148627 11 H 2.202630 2.787140 1.076868 2.074115 4.230981 12 H 3.485327 4.471091 2.090779 1.073478 5.859827 13 H 2.753331 3.925633 2.089805 1.074313 5.019455 14 H 2.690947 2.219064 4.164559 5.008006 1.075389 15 H 4.595620 3.504507 5.933090 6.991255 2.097123 16 H 4.129333 2.759213 5.148046 6.317599 2.087884 6 7 8 9 10 6 C 0.000000 7 H 3.796528 0.000000 8 H 4.087279 1.751873 0.000000 9 H 3.064947 3.041989 2.492180 0.000000 10 H 2.668002 2.497068 3.051354 1.746181 0.000000 11 H 5.113793 2.602158 3.073661 3.037266 2.567097 12 H 6.979533 4.086173 3.692972 4.332830 4.676315 13 H 6.285831 3.446868 2.423160 3.803881 4.528665 14 H 2.071330 2.818903 2.531882 2.774885 3.042604 15 H 1.075251 4.564763 4.797123 4.012116 3.733181 16 H 1.072219 4.212690 4.682076 3.229036 2.503367 11 12 13 14 15 11 H 0.000000 12 H 2.420893 0.000000 13 H 3.041584 1.825142 0.000000 14 H 4.715729 6.042294 4.913109 0.000000 15 H 6.133081 7.934581 7.102899 2.423407 0.000000 16 H 5.064316 7.114992 6.682342 3.035140 1.824869 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610286 0.399616 0.398369 2 6 0 0.567003 -0.354449 -0.264488 3 6 0 -1.906987 -0.369239 0.273419 4 6 0 -3.002199 0.108153 -0.275036 5 6 0 1.888628 0.401560 -0.137031 6 6 0 3.061992 -0.176930 0.018745 7 1 0 -0.377490 0.557533 1.448481 8 1 0 -0.717844 1.376158 -0.062502 9 1 0 0.321418 -0.513433 -1.311638 10 1 0 0.663557 -1.332664 0.192008 11 1 0 -1.870684 -1.395857 0.596502 12 1 0 -3.901795 -0.473503 -0.344017 13 1 0 -3.053417 1.112864 -0.651976 14 1 0 1.812190 1.472313 -0.072929 15 1 0 3.974348 0.388666 0.080983 16 1 0 3.160818 -1.244348 0.041228 --------------------------------------------------------------------- Rotational constants (GHZ): 17.6085839 1.3168229 1.2847761 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9312046042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689351525 A.U. after 11 cycles Convg = 0.6768D-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 -0.002010914 -0.000050880 0.001462548 2 6 0.003384480 0.001775090 0.002247911 3 6 0.009097129 -0.000991346 -0.000258156 4 6 -0.004149650 0.001131066 -0.000223445 5 6 -0.012383701 -0.006359130 0.000701240 6 6 0.004228537 0.003827154 -0.003184906 7 1 0.000183480 -0.000461595 -0.000136000 8 1 -0.000475059 -0.000066258 -0.000060965 9 1 0.000767615 0.001112145 0.001774412 10 1 0.000926477 -0.001198444 0.000278259 11 1 -0.004130121 0.000428755 0.001783115 12 1 0.001559906 -0.000142336 -0.000786850 13 1 -0.000433861 0.000266280 -0.000064024 14 1 0.005722116 0.003224914 -0.003542662 15 1 -0.003448930 -0.000584230 0.000381222 16 1 0.001162497 -0.001911187 -0.000371700 ------------------------------------------------------------------- Cartesian Forces: Max 0.012383701 RMS 0.003129090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007769175 RMS 0.001503853 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.23D-02 DEPred=-1.38D-02 R= 8.93D-01 SS= 1.41D+00 RLast= 4.91D-01 DXNew= 8.4853D-01 1.4741D+00 Trust test= 8.93D-01 RLast= 4.91D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00501 0.00502 0.01643 0.02279 Eigenvalues --- 0.03064 0.03201 0.03221 0.03594 0.04046 Eigenvalues --- 0.04123 0.05391 0.05396 0.09119 0.09230 Eigenvalues --- 0.12714 0.12789 0.14858 0.15966 0.15999 Eigenvalues --- 0.16000 0.16001 0.16592 0.21599 0.21890 Eigenvalues --- 0.21957 0.22299 0.28297 0.30329 0.31684 Eigenvalues --- 0.35284 0.35288 0.35288 0.35333 0.36415 Eigenvalues --- 0.36451 0.36573 0.36748 0.36797 0.37704 Eigenvalues --- 0.61657 0.640091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.48599254D-03 EMin= 2.30026296D-03 Quartic linear search produced a step of 0.13242. Iteration 1 RMS(Cart)= 0.04781649 RMS(Int)= 0.00179530 Iteration 2 RMS(Cart)= 0.00187669 RMS(Int)= 0.00070560 Iteration 3 RMS(Cart)= 0.00000351 RMS(Int)= 0.00070559 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92389 0.00020 0.00034 0.00091 0.00125 2.92514 R2 2.85854 -0.00146 -0.00114 -0.00468 -0.00581 2.85273 R3 2.05439 -0.00013 -0.00029 -0.00018 -0.00047 2.05393 R4 2.05068 -0.00017 0.00047 -0.00078 -0.00031 2.05037 R5 2.88732 -0.00777 0.00441 -0.02913 -0.02472 2.86259 R6 2.05460 -0.00073 0.00040 -0.00242 -0.00201 2.05259 R7 2.04808 0.00094 -0.00133 0.00357 0.00224 2.05032 R8 2.48425 0.00232 -0.00465 0.00666 0.00200 2.48625 R9 2.03499 0.00000 -0.00105 0.00065 -0.00039 2.03459 R10 2.02858 -0.00005 -0.00048 0.00010 -0.00038 2.02820 R11 2.03016 0.00016 -0.00007 0.00051 0.00043 2.03059 R12 2.48964 -0.00160 -0.01061 0.00437 -0.00624 2.48340 R13 2.03219 0.00093 -0.00716 0.00734 0.00018 2.03237 R14 2.03193 -0.00152 0.00028 -0.00449 -0.00421 2.02772 R15 2.02620 0.00201 -0.00265 0.00750 0.00486 2.03106 A1 1.94889 -0.00056 0.00089 -0.00392 -0.00303 1.94587 A2 1.89830 0.00017 0.00057 0.00080 0.00136 1.89966 A3 1.90926 0.00025 -0.00151 0.00224 0.00073 1.90999 A4 1.91472 0.00011 -0.00179 0.00041 -0.00138 1.91334 A5 1.91490 0.00006 0.00101 -0.00083 0.00019 1.91509 A6 1.87626 0.00000 0.00080 0.00152 0.00233 1.87859 A7 1.96198 -0.00116 0.00215 -0.00858 -0.00643 1.95554 A8 1.88810 0.00139 -0.00046 0.01079 0.01021 1.89831 A9 1.90416 0.00075 -0.00245 0.00984 0.00734 1.91150 A10 1.92632 -0.00103 0.00058 -0.01705 -0.01646 1.90985 A11 1.91177 0.00002 -0.00036 -0.00168 -0.00200 1.90977 A12 1.86901 0.00011 0.00046 0.00785 0.00819 1.87719 A13 2.17007 0.00159 -0.00001 0.00980 0.00859 2.17866 A14 2.01626 -0.00048 0.00431 -0.00366 -0.00056 2.01570 A15 2.09376 -0.00097 -0.00197 -0.00178 -0.00496 2.08880 A16 2.12728 -0.00002 -0.00018 0.00008 -0.00039 2.12689 A17 2.12435 0.00032 -0.00120 0.00329 0.00180 2.12615 A18 2.03112 -0.00027 0.00155 -0.00230 -0.00103 2.03009 A19 2.16879 0.00052 0.01428 -0.00597 0.00555 2.17434 A20 2.02212 -0.00054 0.00600 -0.00642 -0.00318 2.01894 A21 2.08686 0.00032 -0.01440 0.02022 0.00305 2.08991 A22 2.13125 -0.00102 0.00466 -0.00833 -0.00447 2.12679 A23 2.11963 0.00133 -0.00749 0.01389 0.00561 2.12524 A24 2.03112 -0.00021 0.00311 -0.00247 -0.00016 2.03097 D1 -3.13248 -0.00025 0.00202 0.00188 0.00389 -3.12859 D2 1.01925 0.00083 0.00024 0.02144 0.02173 1.04098 D3 -1.00824 -0.00047 0.00129 0.00095 0.00219 -1.00604 D4 -1.01703 -0.00036 0.00072 0.00043 0.00114 -1.01589 D5 3.13470 0.00072 -0.00105 0.01999 0.01899 -3.12950 D6 1.10721 -0.00058 0.00000 -0.00051 -0.00055 1.10666 D7 1.02762 -0.00013 0.00117 0.00397 0.00513 1.03275 D8 -1.10384 0.00095 -0.00060 0.02353 0.02298 -1.08086 D9 -3.13133 -0.00034 0.00045 0.00303 0.00344 -3.12789 D10 -2.15605 -0.00058 -0.00609 0.02596 0.01973 -2.13632 D11 0.90081 0.00139 0.01135 0.08549 0.09698 0.99779 D12 2.02125 -0.00050 -0.00619 0.02724 0.02091 2.04216 D13 -1.20507 0.00147 0.01126 0.08677 0.09816 -1.10691 D14 -0.03622 -0.00060 -0.00672 0.02563 0.01878 -0.01744 D15 3.02064 0.00138 0.01073 0.08516 0.09603 3.11668 D16 2.53185 0.00071 0.00768 -0.05891 -0.05073 2.48112 D17 -0.49719 -0.00233 -0.01902 -0.14130 -0.16088 -0.65808 D18 -1.64169 0.00097 0.00892 -0.06293 -0.05344 -1.69513 D19 1.61245 -0.00206 -0.01778 -0.14532 -0.16360 1.44886 D20 0.41195 0.00051 0.00960 -0.06451 -0.05437 0.35758 D21 -2.61709 -0.00252 -0.01710 -0.14689 -0.16453 -2.78162 D22 3.14036 -0.00046 0.00000 -0.00398 -0.00418 3.13618 D23 -0.03396 0.00071 0.00436 0.03632 0.04049 0.00653 D24 0.08703 -0.00255 -0.01892 -0.06595 -0.08467 0.00236 D25 -3.08729 -0.00138 -0.01456 -0.02564 -0.04001 -3.12729 D26 3.11515 0.00117 -0.00846 0.02883 0.02113 3.13628 D27 0.02754 -0.00093 -0.01343 -0.04207 -0.05473 -0.02719 D28 -0.14291 0.00426 0.02347 0.11240 0.13510 -0.00781 D29 3.05267 0.00216 0.01850 0.04150 0.05924 3.11192 Item Value Threshold Converged? Maximum Force 0.007769 0.000450 NO RMS Force 0.001504 0.000300 NO Maximum Displacement 0.176725 0.001800 NO RMS Displacement 0.047917 0.001200 NO Predicted change in Energy=-1.618792D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678142 0.399734 -0.020935 2 6 0 0.638372 -0.405640 0.098319 3 6 0 -1.395813 0.097979 -1.314293 4 6 0 -1.721766 0.995121 -2.219763 5 6 0 1.360076 -0.125831 1.400444 6 6 0 2.004140 -1.028873 2.105225 7 1 0 -1.320054 0.149579 0.819722 8 1 0 -0.458814 1.460751 0.037269 9 1 0 1.283872 -0.145513 -0.735622 10 1 0 0.422224 -1.466437 0.026366 11 1 0 -1.637843 -0.938099 -1.479097 12 1 0 -2.228588 0.726331 -3.126848 13 1 0 -1.485479 2.036105 -2.096619 14 1 0 1.321507 0.892172 1.745181 15 1 0 2.505228 -0.780862 3.021074 16 1 0 2.040679 -2.060325 1.805321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547920 0.000000 3 C 1.509597 2.527254 0.000000 4 C 2.505690 3.592476 1.315669 0.000000 5 C 2.539856 1.514819 3.874895 4.884688 0.000000 6 C 3.708922 2.506274 4.952027 6.056768 1.314161 7 H 1.086891 2.159657 2.135982 3.180374 2.756118 8 H 1.085012 2.165862 2.135845 2.627937 2.771975 9 H 2.158140 1.086184 2.752246 3.540844 2.137515 10 H 2.166941 1.084983 2.747730 3.962455 2.136558 11 H 2.199332 2.820091 1.076661 2.071949 4.235452 12 H 3.486725 4.461224 2.091339 1.073276 5.839612 13 H 2.763688 3.910322 2.091986 1.074543 5.000060 14 H 2.712979 2.205253 4.168327 4.999288 1.075482 15 H 4.558669 3.488329 5.897957 6.963330 2.089709 16 H 4.096228 2.760128 5.118569 6.300242 2.090314 6 7 8 9 10 6 C 0.000000 7 H 3.753868 0.000000 8 H 4.067039 1.753037 0.000000 9 H 3.060967 3.047393 2.492869 0.000000 10 H 2.648693 2.505285 3.056922 1.751543 0.000000 11 H 5.110738 2.562929 3.073103 3.117269 2.605654 12 H 6.954949 4.090659 3.699069 4.337678 4.666668 13 H 6.263148 3.477268 2.436915 3.779031 4.518207 14 H 2.070274 2.895818 2.531755 2.689348 3.053861 15 H 1.073024 4.510483 4.765865 4.001019 3.711765 16 H 1.074788 4.141208 4.665988 3.270421 2.477253 11 12 13 14 15 11 H 0.000000 12 H 2.415449 0.000000 13 H 3.041454 1.824579 0.000000 14 H 4.743798 6.030534 4.893586 0.000000 15 H 6.118930 7.904277 7.074732 2.414155 0.000000 16 H 5.057502 7.093546 6.666309 3.039418 1.825072 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600029 0.375139 0.424292 2 6 0 0.566548 -0.335081 -0.304228 3 6 0 -1.896850 -0.379621 0.258534 4 6 0 -2.996569 0.121295 -0.261741 5 6 0 1.878261 0.402502 -0.130861 6 6 0 3.045771 -0.179380 0.028368 7 1 0 -0.357035 0.455816 1.480596 8 1 0 -0.709722 1.381722 0.034412 9 1 0 0.327868 -0.404028 -1.361617 10 1 0 0.668561 -1.346550 0.074866 11 1 0 -1.884046 -1.402283 0.594984 12 1 0 -3.892528 -0.461154 -0.361399 13 1 0 -3.043855 1.133159 -0.620261 14 1 0 1.814161 1.476020 -0.141395 15 1 0 3.949923 0.387018 0.142748 16 1 0 3.143884 -1.248837 0.070868 --------------------------------------------------------------------- Rotational constants (GHZ): 17.4797245 1.3256334 1.2959226 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.3498220775 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691089077 A.U. after 11 cycles Convg = 0.5511D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000457353 -0.000272363 -0.000649691 2 6 0.001119880 0.000129845 0.001927927 3 6 -0.000160563 0.000033495 0.000623605 4 6 0.001233026 0.000145504 -0.001015783 5 6 -0.002488125 0.000056786 -0.002150027 6 6 -0.001034379 -0.002031997 0.002591577 7 1 0.000463812 -0.000405774 -0.000072693 8 1 -0.000140728 -0.000027749 0.000200618 9 1 -0.000755167 0.000857203 -0.000433883 10 1 0.000458849 -0.000006771 -0.000823858 11 1 -0.000644068 -0.000159088 0.000317578 12 1 -0.000170712 -0.000003992 0.000027740 13 1 -0.000567413 0.000147332 0.000226734 14 1 0.001701275 0.001362923 -0.000570309 15 1 0.000575153 0.000067494 -0.000038094 16 1 0.000866513 0.000107153 -0.000161441 ------------------------------------------------------------------- Cartesian Forces: Max 0.002591577 RMS 0.000928834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002758756 RMS 0.000530853 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 Update second derivatives using D2CorX and points 5 6 DE= -1.74D-03 DEPred=-1.62D-03 R= 1.07D+00 SS= 1.41D+00 RLast= 3.95D-01 DXNew= 1.4270D+00 1.1853D+00 Trust test= 1.07D+00 RLast= 3.95D-01 DXMaxT set to 1.19D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00361 0.00505 0.01634 0.02358 Eigenvalues --- 0.03193 0.03201 0.03407 0.03706 0.04094 Eigenvalues --- 0.04153 0.05394 0.05446 0.09094 0.09442 Eigenvalues --- 0.12691 0.12770 0.14744 0.15999 0.16000 Eigenvalues --- 0.16000 0.16017 0.16555 0.21537 0.21864 Eigenvalues --- 0.21974 0.22336 0.28294 0.30338 0.31952 Eigenvalues --- 0.35282 0.35288 0.35290 0.35373 0.36417 Eigenvalues --- 0.36525 0.36573 0.36762 0.36799 0.37628 Eigenvalues --- 0.62313 0.638251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.30572128D-04 EMin= 2.30109676D-03 Quartic linear search produced a step of 0.26852. Iteration 1 RMS(Cart)= 0.07346049 RMS(Int)= 0.00285817 Iteration 2 RMS(Cart)= 0.00365805 RMS(Int)= 0.00017838 Iteration 3 RMS(Cart)= 0.00001013 RMS(Int)= 0.00017817 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92514 0.00012 0.00034 0.00058 0.00091 2.92606 R2 2.85273 -0.00004 -0.00156 -0.00017 -0.00174 2.85099 R3 2.05393 -0.00024 -0.00012 -0.00081 -0.00093 2.05299 R4 2.05037 -0.00004 -0.00008 -0.00015 -0.00023 2.05014 R5 2.86259 -0.00054 -0.00664 -0.00191 -0.00855 2.85404 R6 2.05259 0.00009 -0.00054 0.00033 -0.00021 2.05238 R7 2.05032 -0.00003 0.00060 -0.00013 0.00047 2.05079 R8 2.48625 0.00060 0.00054 0.00115 0.00169 2.48794 R9 2.03459 0.00025 -0.00011 0.00084 0.00074 2.03533 R10 2.02820 0.00006 -0.00010 0.00019 0.00009 2.02829 R11 2.03059 0.00004 0.00012 0.00014 0.00026 2.03085 R12 2.48340 0.00276 -0.00167 0.00552 0.00384 2.48725 R13 2.03237 0.00105 0.00005 0.00355 0.00360 2.03596 R14 2.02772 0.00025 -0.00113 0.00087 -0.00026 2.02746 R15 2.03106 -0.00003 0.00130 -0.00012 0.00118 2.03224 A1 1.94587 0.00044 -0.00081 0.00254 0.00172 1.94759 A2 1.89966 -0.00039 0.00037 -0.00446 -0.00409 1.89557 A3 1.90999 -0.00017 0.00020 -0.00077 -0.00058 1.90942 A4 1.91334 -0.00001 -0.00037 0.00009 -0.00028 1.91305 A5 1.91509 -0.00002 0.00005 0.00201 0.00206 1.91715 A6 1.87859 0.00013 0.00063 0.00047 0.00109 1.87968 A7 1.95554 0.00010 -0.00173 0.00126 -0.00047 1.95507 A8 1.89831 -0.00050 0.00274 -0.00661 -0.00390 1.89441 A9 1.91150 -0.00025 0.00197 -0.00312 -0.00117 1.91034 A10 1.90985 0.00037 -0.00442 0.00485 0.00043 1.91029 A11 1.90977 0.00028 -0.00054 0.00540 0.00487 1.91464 A12 1.87719 -0.00002 0.00220 -0.00198 0.00018 1.87737 A13 2.17866 0.00018 0.00231 0.00105 0.00310 2.18176 A14 2.01570 -0.00014 -0.00015 -0.00104 -0.00145 2.01425 A15 2.08880 -0.00004 -0.00133 -0.00006 -0.00164 2.08716 A16 2.12689 -0.00006 -0.00010 -0.00044 -0.00064 2.12625 A17 2.12615 0.00011 0.00048 0.00089 0.00127 2.12743 A18 2.03009 -0.00004 -0.00028 -0.00020 -0.00058 2.02951 A19 2.17434 0.00089 0.00149 0.00441 0.00515 2.17949 A20 2.01894 -0.00031 -0.00086 -0.00189 -0.00350 2.01544 A21 2.08991 -0.00058 0.00082 -0.00249 -0.00242 2.08748 A22 2.12679 -0.00008 -0.00120 -0.00032 -0.00180 2.12498 A23 2.12524 0.00039 0.00151 0.00301 0.00423 2.12948 A24 2.03097 -0.00028 -0.00004 -0.00192 -0.00224 2.02872 D1 -3.12859 0.00004 0.00104 0.00427 0.00532 -3.12328 D2 1.04098 -0.00016 0.00584 0.00186 0.00771 1.04869 D3 -1.00604 0.00029 0.00059 0.00979 0.01037 -0.99568 D4 -1.01589 0.00006 0.00031 0.00303 0.00333 -1.01255 D5 -3.12950 -0.00014 0.00510 0.00061 0.00572 -3.12378 D6 1.10666 0.00031 -0.00015 0.00855 0.00838 1.11504 D7 1.03275 -0.00011 0.00138 0.00060 0.00197 1.03473 D8 -1.08086 -0.00030 0.00617 -0.00182 0.00436 -1.07650 D9 -3.12789 0.00014 0.00092 0.00611 0.00703 -3.12086 D10 -2.13632 0.00018 0.00530 0.05076 0.05604 -2.08028 D11 0.99779 0.00019 0.02604 0.04369 0.06974 1.06753 D12 2.04216 0.00038 0.00561 0.05465 0.06025 2.10241 D13 -1.10691 0.00039 0.02636 0.04758 0.07395 -1.03296 D14 -0.01744 0.00024 0.00504 0.05283 0.05787 0.04043 D15 3.11668 0.00026 0.02579 0.04576 0.07156 -3.09494 D16 2.48112 -0.00050 -0.01362 -0.13916 -0.15282 2.32830 D17 -0.65808 -0.00090 -0.04320 -0.15444 -0.19762 -0.85570 D18 -1.69513 -0.00081 -0.01435 -0.14336 -0.15773 -1.85287 D19 1.44886 -0.00121 -0.04393 -0.15865 -0.20254 1.24632 D20 0.35758 -0.00045 -0.01460 -0.13978 -0.15441 0.20317 D21 -2.78162 -0.00084 -0.04418 -0.15506 -0.19922 -2.98083 D22 3.13618 0.00015 -0.00112 0.00290 0.00176 3.13794 D23 0.00653 -0.00053 0.01087 -0.02220 -0.01135 -0.00482 D24 0.00236 0.00013 -0.02274 0.01025 -0.01247 -0.01011 D25 -3.12729 -0.00054 -0.01074 -0.01485 -0.02558 3.13031 D26 3.13628 -0.00065 0.00567 -0.02713 -0.02148 3.11480 D27 -0.02719 0.00051 -0.01470 0.01631 0.00158 -0.02560 D28 -0.00781 -0.00024 0.03628 -0.01126 0.02504 0.01724 D29 3.11192 0.00092 0.01591 0.03217 0.04811 -3.12316 Item Value Threshold Converged? Maximum Force 0.002759 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.284003 0.001800 NO RMS Displacement 0.073626 0.001200 NO Predicted change in Energy=-6.343731D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678641 0.376776 -0.010854 2 6 0 0.672382 -0.375320 0.070622 3 6 0 -1.399005 0.085501 -1.304046 4 6 0 -1.721968 0.986392 -2.208162 5 6 0 1.390161 -0.110534 1.372801 6 6 0 1.941331 -1.035380 2.129927 7 1 0 -1.297143 0.070312 0.828071 8 1 0 -0.503396 1.443475 0.080924 9 1 0 1.296705 -0.054639 -0.758193 10 1 0 0.500252 -1.440866 -0.042135 11 1 0 -1.658942 -0.947122 -1.465788 12 1 0 -2.232822 0.721213 -3.114103 13 1 0 -1.489976 2.027883 -2.080053 14 1 0 1.471795 0.926165 1.654488 15 1 0 2.460959 -0.787970 3.035389 16 1 0 1.897906 -2.079692 1.876857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548402 0.000000 3 C 1.508679 2.528381 0.000000 4 C 2.507653 3.574917 1.316562 0.000000 5 C 2.536122 1.510294 3.870838 4.869485 0.000000 6 C 3.666249 2.507319 4.919999 6.027134 1.316195 7 H 1.086397 2.156698 2.134603 3.199748 2.747915 8 H 1.084888 2.165774 2.136435 2.633203 2.769376 9 H 2.155603 1.086070 2.753988 3.506928 2.133774 10 H 2.166700 1.085233 2.743974 3.939736 2.136297 11 H 2.197846 2.850015 1.077050 2.072092 4.249058 12 H 3.487732 4.448041 2.091814 1.073323 5.826673 13 H 2.768756 3.882858 2.093636 1.074679 4.978978 14 H 2.774809 2.200354 4.207272 5.012366 1.077385 15 H 4.526954 3.486995 5.873071 6.938304 2.090389 16 H 4.029426 2.769346 5.067132 6.260330 2.095104 6 7 8 9 10 6 C 0.000000 7 H 3.661297 0.000000 8 H 4.039780 1.753237 0.000000 9 H 3.117472 3.043007 2.487735 0.000000 10 H 2.637989 2.504306 3.056448 1.751771 0.000000 11 H 5.089099 2.535322 3.072875 3.167501 2.633000 12 H 6.928855 4.103645 3.704157 4.313910 4.645564 13 H 6.235494 3.510905 2.446364 3.721533 4.488468 14 H 2.072237 3.013713 2.577807 2.610300 3.070060 15 H 1.072887 4.442097 4.742953 4.035409 3.706993 16 H 1.075415 3.991341 4.626481 3.377243 2.458468 11 12 13 14 15 11 H 0.000000 12 H 2.414461 0.000000 13 H 3.042454 1.824408 0.000000 14 H 4.800713 6.041991 4.892103 0.000000 15 H 6.104056 7.881971 7.050295 2.413212 0.000000 16 H 5.010704 7.058163 6.633781 3.044043 1.824218 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585049 0.320680 0.466472 2 6 0 0.559123 -0.286635 -0.381813 3 6 0 -1.889085 -0.403106 0.239014 4 6 0 -2.986206 0.148487 -0.235753 5 6 0 1.875100 0.414705 -0.142409 6 6 0 3.023498 -0.192112 0.070482 7 1 0 -0.310500 0.256320 1.515633 8 1 0 -0.698710 1.370863 0.219128 9 1 0 0.291615 -0.205289 -1.431275 10 1 0 0.659659 -1.342111 -0.150307 11 1 0 -1.889435 -1.447920 0.500552 12 1 0 -3.887011 -0.416865 -0.380493 13 1 0 -3.030284 1.189517 -0.498907 14 1 0 1.843012 1.490389 -0.193732 15 1 0 3.934556 0.356768 0.211163 16 1 0 3.102808 -1.263784 0.112276 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0447386 1.3345031 1.3093529 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.5147314764 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691888828 A.U. after 11 cycles Convg = 0.6033D-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 -0.000711340 0.000409218 0.000093199 2 6 -0.000083575 -0.001090324 0.000667728 3 6 -0.001681827 0.000253431 -0.000012382 4 6 0.000849012 -0.000298518 0.000245902 5 6 0.002951960 0.000297155 -0.001715132 6 6 -0.001389819 -0.000496084 0.000632035 7 1 0.000219488 -0.000068700 0.000015652 8 1 -0.000131705 0.000054875 0.000163768 9 1 -0.000349996 0.000567402 -0.000319533 10 1 0.000467717 0.000151004 -0.000372484 11 1 0.000532404 -0.000091476 -0.000257900 12 1 -0.000138495 -0.000023569 0.000054612 13 1 0.000213712 -0.000094640 -0.000006895 14 1 -0.000539802 -0.000264082 0.000364685 15 1 0.000219167 0.000068853 0.000331860 16 1 -0.000426900 0.000625454 0.000114885 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951960 RMS 0.000693945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001170314 RMS 0.000351437 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 6 7 DE= -8.00D-04 DEPred=-6.34D-04 R= 1.26D+00 SS= 1.41D+00 RLast= 4.72D-01 DXNew= 1.9934D+00 1.4148D+00 Trust test= 1.26D+00 RLast= 4.72D-01 DXMaxT set to 1.41D+00 Eigenvalues --- 0.00160 0.00232 0.00506 0.01657 0.02650 Eigenvalues --- 0.03197 0.03231 0.03651 0.04092 0.04137 Eigenvalues --- 0.04329 0.05402 0.05463 0.09096 0.09382 Eigenvalues --- 0.12698 0.12761 0.14697 0.16000 0.16000 Eigenvalues --- 0.16008 0.16018 0.16631 0.21500 0.21932 Eigenvalues --- 0.22049 0.22536 0.28371 0.30340 0.31949 Eigenvalues --- 0.35282 0.35288 0.35289 0.35366 0.36417 Eigenvalues --- 0.36493 0.36574 0.36761 0.36798 0.37838 Eigenvalues --- 0.62518 0.646061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-6.71840366D-05. DIIS coeffs: 1.80462 -0.80462 Iteration 1 RMS(Cart)= 0.09078464 RMS(Int)= 0.03645746 Iteration 2 RMS(Cart)= 0.06024116 RMS(Int)= 0.00172647 Iteration 3 RMS(Cart)= 0.00247112 RMS(Int)= 0.00005973 Iteration 4 RMS(Cart)= 0.00000259 RMS(Int)= 0.00005968 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005968 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92606 0.00079 0.00073 0.00514 0.00587 2.93193 R2 2.85099 0.00014 -0.00140 -0.00028 -0.00168 2.84931 R3 2.05299 -0.00009 -0.00075 -0.00044 -0.00119 2.05180 R4 2.05014 0.00005 -0.00019 0.00016 -0.00003 2.05011 R5 2.85404 0.00019 -0.00688 -0.00364 -0.01052 2.84352 R6 2.05238 0.00021 -0.00017 0.00065 0.00048 2.05285 R7 2.05079 -0.00018 0.00038 -0.00048 -0.00009 2.05070 R8 2.48794 -0.00071 0.00136 -0.00173 -0.00037 2.48757 R9 2.03533 0.00000 0.00059 -0.00019 0.00040 2.03573 R10 2.02829 0.00003 0.00007 0.00005 0.00012 2.02841 R11 2.03085 -0.00005 0.00021 -0.00018 0.00003 2.03088 R12 2.48725 -0.00019 0.00309 -0.00264 0.00045 2.48770 R13 2.03596 -0.00020 0.00289 -0.00148 0.00141 2.03737 R14 2.02746 0.00040 -0.00021 0.00103 0.00082 2.02829 R15 2.03224 -0.00062 0.00095 -0.00212 -0.00116 2.03108 A1 1.94759 -0.00034 0.00139 -0.00377 -0.00239 1.94520 A2 1.89557 0.00000 -0.00329 0.00006 -0.00323 1.89233 A3 1.90942 0.00011 -0.00046 0.00076 0.00029 1.90971 A4 1.91305 0.00023 -0.00023 0.00326 0.00303 1.91608 A5 1.91715 0.00010 0.00166 0.00028 0.00194 1.91909 A6 1.87968 -0.00008 0.00088 -0.00048 0.00039 1.88007 A7 1.95507 -0.00032 -0.00038 -0.00414 -0.00452 1.95055 A8 1.89441 -0.00011 -0.00314 -0.00057 -0.00372 1.89069 A9 1.91034 0.00004 -0.00094 0.00183 0.00090 1.91123 A10 1.91029 0.00027 0.00035 0.00046 0.00079 1.91107 A11 1.91464 0.00019 0.00392 0.00187 0.00579 1.92043 A12 1.87737 -0.00007 0.00015 0.00071 0.00085 1.87822 A13 2.18176 -0.00049 0.00250 -0.00259 -0.00012 2.18164 A14 2.01425 0.00023 -0.00117 0.00142 0.00023 2.01448 A15 2.08716 0.00026 -0.00132 0.00124 -0.00011 2.08705 A16 2.12625 0.00002 -0.00052 0.00031 -0.00023 2.12602 A17 2.12743 -0.00011 0.00102 -0.00115 -0.00015 2.12728 A18 2.02951 0.00010 -0.00046 0.00086 0.00037 2.02988 A19 2.17949 0.00018 0.00415 0.00190 0.00578 2.18527 A20 2.01544 0.00001 -0.00281 0.00043 -0.00265 2.01279 A21 2.08748 -0.00015 -0.00195 -0.00043 -0.00265 2.08484 A22 2.12498 0.00022 -0.00145 0.00140 -0.00014 2.12485 A23 2.12948 -0.00038 0.00341 -0.00340 -0.00008 2.12940 A24 2.02872 0.00016 -0.00180 0.00203 0.00014 2.02887 D1 -3.12328 -0.00005 0.00428 -0.02132 -0.01704 -3.14031 D2 1.04869 -0.00012 0.00620 -0.01889 -0.01270 1.03599 D3 -0.99568 0.00000 0.00834 -0.02043 -0.01210 -1.00777 D4 -1.01255 0.00001 0.00268 -0.01959 -0.01690 -1.02946 D5 -3.12378 -0.00005 0.00460 -0.01716 -0.01256 -3.13634 D6 1.11504 0.00007 0.00675 -0.01871 -0.01196 1.10308 D7 1.03473 -0.00003 0.00159 -0.01971 -0.01811 1.01661 D8 -1.07650 -0.00009 0.00351 -0.01728 -0.01377 -1.09027 D9 -3.12086 0.00003 0.00565 -0.01883 -0.01317 -3.13403 D10 -2.08028 0.00035 0.04509 0.05181 0.09690 -1.98338 D11 1.06753 -0.00011 0.05612 0.04048 0.09660 1.16413 D12 2.10241 0.00042 0.04848 0.05199 0.10048 2.20289 D13 -1.03296 -0.00004 0.05950 0.04067 0.10017 -0.93279 D14 0.04043 0.00032 0.04656 0.05045 0.09701 0.13744 D15 -3.09494 -0.00014 0.05758 0.03913 0.09671 -2.99824 D16 2.32830 -0.00101 -0.12296 -0.20349 -0.32646 2.00184 D17 -0.85570 -0.00002 -0.15901 -0.15092 -0.30993 -1.16563 D18 -1.85287 -0.00117 -0.12692 -0.20658 -0.33351 -2.18638 D19 1.24632 -0.00018 -0.16297 -0.15401 -0.31698 0.92934 D20 0.20317 -0.00097 -0.12424 -0.20434 -0.32858 -0.12542 D21 -2.98083 0.00001 -0.16029 -0.15177 -0.31205 2.99030 D22 3.13794 -0.00012 0.00142 -0.01301 -0.01159 3.12635 D23 -0.00482 -0.00006 -0.00913 -0.00121 -0.01034 -0.01516 D24 -0.01011 0.00036 -0.01003 -0.00124 -0.01128 -0.02139 D25 3.13031 0.00042 -0.02058 0.01055 -0.01002 3.12029 D26 3.11480 0.00049 -0.01728 0.05120 0.03391 -3.13448 D27 -0.02560 0.00020 0.00127 0.01791 0.01919 -0.00642 D28 0.01724 -0.00053 0.02015 -0.00341 0.01674 0.03398 D29 -3.12316 -0.00083 0.03871 -0.03669 0.00202 -3.12114 Item Value Threshold Converged? Maximum Force 0.001170 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.587726 0.001800 NO RMS Displacement 0.145745 0.001200 NO Predicted change in Energy=-5.974572D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669397 0.316113 0.011010 2 6 0 0.738358 -0.336093 0.005099 3 6 0 -1.402160 0.057966 -1.281217 4 6 0 -1.726352 0.980380 -2.162617 5 6 0 1.475233 -0.084146 1.292629 6 6 0 1.820326 -1.009380 2.163176 7 1 0 -1.234383 -0.094659 0.842242 8 1 0 -0.571400 1.384170 0.174108 9 1 0 1.304079 0.079848 -0.823785 10 1 0 0.642470 -1.403470 -0.165596 11 1 0 -1.670477 -0.969314 -1.463420 12 1 0 -2.237375 0.736825 -3.074591 13 1 0 -1.494248 2.018464 -2.009389 14 1 0 1.747117 0.943083 1.474970 15 1 0 2.340914 -0.765806 3.069643 16 1 0 1.586894 -2.047789 2.013481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551509 0.000000 3 C 1.507790 2.528182 0.000000 4 C 2.506603 3.536507 1.316364 0.000000 5 C 2.530255 1.504725 3.863194 4.829294 0.000000 6 C 3.547883 2.506246 4.836061 5.937218 1.316435 7 H 1.085767 2.156573 2.135537 3.229074 2.746813 8 H 1.084874 2.168717 2.137042 2.637659 2.756038 9 H 2.155762 1.086322 2.744713 3.433211 2.129647 10 H 2.170057 1.085183 2.749712 3.909239 2.135539 11 H 2.197368 2.891366 1.077264 2.072029 4.274906 12 H 3.486616 4.414819 2.091561 1.073387 5.790515 13 H 2.767741 3.819244 2.093386 1.074695 4.913462 14 H 2.894099 2.194176 4.277609 5.029753 1.078132 15 H 4.425805 3.484863 5.798205 6.853346 2.090895 16 H 3.832593 2.771916 4.921756 6.130840 2.094753 6 7 8 9 10 6 C 0.000000 7 H 3.451497 0.000000 8 H 3.925026 1.752965 0.000000 9 H 3.221004 3.041363 2.492883 0.000000 10 H 2.639286 2.500260 3.059381 1.752476 0.000000 11 H 5.033837 2.504251 3.070563 3.218363 2.687483 12 H 6.851889 4.127825 3.707907 4.247310 4.619158 13 H 6.128992 3.558738 2.453902 3.604791 4.435625 14 H 2.071497 3.219720 2.694869 2.495141 3.068878 15 H 1.073323 4.265502 4.635525 4.116909 3.709190 16 H 1.074799 3.625759 4.451951 3.557654 2.460784 11 12 13 14 15 11 H 0.000000 12 H 2.414158 0.000000 13 H 3.042360 1.824689 0.000000 14 H 4.896054 6.051217 4.878899 0.000000 15 H 6.056511 7.808344 6.946739 2.411613 0.000000 16 H 4.884917 6.947488 6.497025 3.043186 1.824145 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.545516 -0.146084 0.540322 2 6 0 -0.542404 0.143027 -0.527397 3 6 0 1.871377 0.459537 0.154647 4 6 0 2.954434 -0.224651 -0.148157 5 6 0 -1.869270 -0.456968 -0.148410 6 6 0 -2.959008 0.226434 0.131649 7 1 0 0.214481 0.267318 1.488163 8 1 0 0.650990 -1.218409 0.666603 9 1 0 -0.212134 -0.275848 -1.473738 10 1 0 -0.643681 1.215258 -0.660387 11 1 0 1.901414 1.536294 0.140856 12 1 0 3.869774 0.260237 -0.429575 13 1 0 2.971457 -1.299012 -0.127483 14 1 0 -1.901743 -1.534551 -0.137094 15 1 0 -3.876672 -0.259995 0.402388 16 1 0 -2.977758 1.300930 0.114343 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9103646 1.3631408 1.3462955 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1023673245 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692393429 A.U. after 12 cycles Convg = 0.4231D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000357623 0.000794752 0.000682985 2 6 0.000024173 -0.001270964 -0.002176527 3 6 -0.002382359 -0.000308680 0.000137357 4 6 0.000799891 -0.000182057 -0.000009810 5 6 0.004579941 0.001128961 0.000689032 6 6 -0.002135491 0.000261599 0.000741010 7 1 0.000282845 0.000154639 0.000081528 8 1 0.000141688 -0.000052336 0.000094577 9 1 -0.000644896 -0.000351056 -0.000106974 10 1 -0.000341644 0.000227361 0.000090545 11 1 0.001270275 -0.000014857 -0.000674725 12 1 -0.000395160 0.000099463 0.000209019 13 1 0.000382493 -0.000083745 -0.000105130 14 1 -0.001793183 -0.000432291 0.000897289 15 1 0.000616300 -0.000117352 -0.000253705 16 1 -0.000047251 0.000146562 -0.000296470 ------------------------------------------------------------------- Cartesian Forces: Max 0.004579941 RMS 0.001020976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002283579 RMS 0.000514882 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -5.05D-04 DEPred=-5.97D-04 R= 8.45D-01 SS= 1.41D+00 RLast= 8.26D-01 DXNew= 2.3794D+00 2.4770D+00 Trust test= 8.45D-01 RLast= 8.26D-01 DXMaxT set to 2.38D+00 Eigenvalues --- 0.00200 0.00233 0.00506 0.01657 0.02583 Eigenvalues --- 0.03205 0.03236 0.03664 0.04105 0.04135 Eigenvalues --- 0.04211 0.05414 0.05478 0.09066 0.09343 Eigenvalues --- 0.12681 0.12734 0.14725 0.16000 0.16001 Eigenvalues --- 0.16007 0.16019 0.16619 0.21541 0.21932 Eigenvalues --- 0.22048 0.22747 0.28327 0.30350 0.32152 Eigenvalues --- 0.35283 0.35288 0.35309 0.35366 0.36418 Eigenvalues --- 0.36535 0.36574 0.36767 0.36798 0.37796 Eigenvalues --- 0.62533 0.645501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.34647930D-05. DIIS coeffs: 0.97018 -0.39648 0.42630 Iteration 1 RMS(Cart)= 0.02847034 RMS(Int)= 0.00050943 Iteration 2 RMS(Cart)= 0.00057550 RMS(Int)= 0.00003408 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00003408 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93193 0.00041 -0.00056 0.00074 0.00018 2.93210 R2 2.84931 0.00062 0.00079 0.00164 0.00243 2.85174 R3 2.05180 -0.00014 0.00043 -0.00057 -0.00014 2.05167 R4 2.05011 -0.00002 0.00010 -0.00020 -0.00010 2.05002 R5 2.84352 0.00228 0.00396 0.00509 0.00905 2.85257 R6 2.05285 -0.00039 0.00008 -0.00125 -0.00118 2.05167 R7 2.05070 -0.00021 -0.00020 -0.00028 -0.00048 2.05022 R8 2.48757 -0.00037 -0.00071 0.00048 -0.00023 2.48733 R9 2.03573 -0.00019 -0.00033 -0.00020 -0.00053 2.03520 R10 2.02841 -0.00001 -0.00004 0.00002 -0.00002 2.02839 R11 2.03088 -0.00001 -0.00011 0.00007 -0.00004 2.03084 R12 2.48770 -0.00049 -0.00165 0.00126 -0.00039 2.48731 R13 2.03737 -0.00071 -0.00157 -0.00029 -0.00187 2.03550 R14 2.02829 0.00006 0.00009 -0.00011 -0.00002 2.02826 R15 2.03108 -0.00009 -0.00047 0.00057 0.00010 2.03117 A1 1.94520 -0.00047 -0.00066 -0.00102 -0.00169 1.94352 A2 1.89233 -0.00008 0.00184 -0.00262 -0.00078 1.89156 A3 1.90971 0.00008 0.00024 -0.00055 -0.00031 1.90941 A4 1.91608 0.00037 0.00003 0.00253 0.00256 1.91864 A5 1.91909 0.00020 -0.00094 0.00169 0.00076 1.91985 A6 1.88007 -0.00009 -0.00048 -0.00006 -0.00054 1.87954 A7 1.95055 -0.00110 0.00034 -0.00487 -0.00454 1.94601 A8 1.89069 -0.00003 0.00177 -0.00185 -0.00007 1.89062 A9 1.91123 0.00011 0.00047 -0.00281 -0.00235 1.90888 A10 1.91107 0.00081 -0.00021 0.00762 0.00742 1.91850 A11 1.92043 0.00037 -0.00225 0.00165 -0.00061 1.91981 A12 1.87822 -0.00013 -0.00010 0.00042 0.00032 1.87854 A13 2.18164 -0.00065 -0.00132 -0.00154 -0.00291 2.17873 A14 2.01448 0.00037 0.00061 0.00101 0.00157 2.01604 A15 2.08705 0.00028 0.00070 0.00061 0.00126 2.08831 A16 2.12602 0.00011 0.00028 0.00052 0.00081 2.12683 A17 2.12728 -0.00015 -0.00054 -0.00033 -0.00086 2.12642 A18 2.02988 0.00003 0.00023 -0.00020 0.00005 2.02993 A19 2.18527 -0.00113 -0.00237 -0.00387 -0.00637 2.17891 A20 2.01279 0.00069 0.00157 0.00267 0.00411 2.01690 A21 2.08484 0.00046 0.00111 0.00153 0.00252 2.08735 A22 2.12485 0.00029 0.00077 0.00077 0.00146 2.12631 A23 2.12940 -0.00046 -0.00180 -0.00047 -0.00236 2.12704 A24 2.02887 0.00018 0.00095 0.00006 0.00093 2.02979 D1 -3.14031 0.00011 -0.00176 0.00527 0.00350 -3.13681 D2 1.03599 -0.00019 -0.00291 0.00005 -0.00285 1.03314 D3 -1.00777 -0.00008 -0.00406 0.00215 -0.00190 -1.00968 D4 -1.02946 0.00023 -0.00092 0.00604 0.00512 -1.02434 D5 -3.13634 -0.00008 -0.00206 0.00083 -0.00124 -3.13758 D6 1.10308 0.00004 -0.00322 0.00293 -0.00029 1.10279 D7 1.01661 0.00012 -0.00030 0.00418 0.00387 1.02048 D8 -1.09027 -0.00019 -0.00145 -0.00104 -0.00249 -1.09276 D9 -3.13403 -0.00007 -0.00260 0.00106 -0.00154 -3.13557 D10 -1.98338 0.00021 -0.02678 0.01151 -0.01528 -1.99865 D11 1.16413 -0.00042 -0.03261 -0.00434 -0.03695 1.12718 D12 2.20289 0.00036 -0.02868 0.01377 -0.01491 2.18798 D13 -0.93279 -0.00027 -0.03451 -0.00207 -0.03658 -0.96937 D14 0.13744 0.00013 -0.02756 0.01129 -0.01627 0.12117 D15 -2.99824 -0.00049 -0.03339 -0.00455 -0.03794 -3.03618 D16 2.00184 -0.00048 0.07488 -0.02842 0.04646 2.04830 D17 -1.16563 0.00057 0.09349 -0.01342 0.08007 -1.08556 D18 -2.18638 -0.00068 0.07719 -0.02879 0.04839 -2.13798 D19 0.92934 0.00037 0.09579 -0.01379 0.08201 1.01134 D20 -0.12542 -0.00013 0.07562 -0.02270 0.05291 -0.07250 D21 2.99030 0.00092 0.09423 -0.00770 0.08653 3.07683 D22 3.12635 0.00007 -0.00040 0.00066 0.00026 3.12661 D23 -0.01516 0.00001 0.00515 -0.00767 -0.00252 -0.01768 D24 -0.02139 0.00072 0.00565 0.01711 0.02277 0.00138 D25 3.12029 0.00067 0.01120 0.00878 0.01998 3.14027 D26 -3.13448 -0.00003 0.00815 -0.00895 -0.00081 -3.13529 D27 -0.00642 0.00062 -0.00125 0.02388 0.02263 0.01621 D28 0.03398 -0.00112 -0.01118 -0.02454 -0.03571 -0.00173 D29 -3.12114 -0.00048 -0.02057 0.00830 -0.01226 -3.13340 Item Value Threshold Converged? Maximum Force 0.002284 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.116910 0.001800 NO RMS Displacement 0.028471 0.001200 NO Predicted change in Energy=-9.962571D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667776 0.329347 0.008140 2 6 0 0.729921 -0.344377 0.011173 3 6 0 -1.403989 0.061782 -1.281706 4 6 0 -1.726749 0.980225 -2.167583 5 6 0 1.466589 -0.084303 1.302806 6 6 0 1.835321 -1.013947 2.158521 7 1 0 -1.237096 -0.059641 0.846767 8 1 0 -0.552991 1.398034 0.155016 9 1 0 1.299916 0.048231 -0.825312 10 1 0 0.614966 -1.412293 -0.141842 11 1 0 -1.656511 -0.968746 -1.466468 12 1 0 -2.240011 0.734059 -3.077585 13 1 0 -1.493031 2.018527 -2.018508 14 1 0 1.685251 0.949230 1.513122 15 1 0 2.353277 -0.773428 3.067295 16 1 0 1.642513 -2.056508 1.981908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551602 0.000000 3 C 1.509074 2.527859 0.000000 4 C 2.505761 3.540730 1.316241 0.000000 5 C 2.530371 1.509515 3.865392 4.834689 0.000000 6 C 3.562874 2.506260 4.846183 5.948129 1.316226 7 H 1.085695 2.156026 2.138456 3.226049 2.741987 8 H 1.084822 2.168536 2.138676 2.635667 2.755621 9 H 2.155337 1.085699 2.742186 3.439622 2.138745 10 H 2.168232 1.084930 2.747429 3.912978 2.139118 11 H 2.199343 2.875468 1.076983 2.072434 4.266716 12 H 3.486748 4.418591 2.091906 1.073377 5.796242 13 H 2.764359 3.826805 2.092764 1.074672 4.920606 14 H 2.861112 2.200438 4.259347 5.018994 1.077143 15 H 4.438615 3.487012 5.807618 6.864827 2.091538 16 H 3.863352 2.765504 4.941609 6.147515 2.093256 6 7 8 9 10 6 C 0.000000 7 H 3.474355 0.000000 8 H 3.941538 1.752522 0.000000 9 H 3.212187 3.040381 2.493246 0.000000 10 H 2.634315 2.497428 3.057808 1.751976 0.000000 11 H 5.033436 2.520603 3.073860 3.191517 2.666641 12 H 6.861535 4.127510 3.706293 4.251374 4.623452 13 H 6.141775 3.548815 2.448039 3.620267 4.442529 14 H 2.071985 3.162588 2.656239 2.535460 3.075908 15 H 1.073311 4.281473 4.652205 4.115469 3.705190 16 H 1.074849 3.683499 4.482368 3.525306 2.445644 11 12 13 14 15 11 H 0.000000 12 H 2.415723 0.000000 13 H 3.042249 1.824687 0.000000 14 H 4.870726 6.043888 4.870040 0.000000 15 H 6.055704 7.818591 6.960926 2.414386 0.000000 16 H 4.894699 6.961301 6.514666 3.042375 1.824704 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.550352 -0.192056 0.526253 2 6 0 -0.543836 0.184968 -0.507223 3 6 0 1.873360 0.448178 0.184121 4 6 0 2.958352 -0.209288 -0.166621 5 6 0 -1.870417 -0.448471 -0.164332 6 6 0 -2.967000 0.216461 0.132016 7 1 0 0.222531 0.137397 1.507439 8 1 0 0.657942 -1.271010 0.559738 9 1 0 -0.217004 -0.148501 -1.487387 10 1 0 -0.646756 1.264353 -0.544745 11 1 0 1.892681 1.524155 0.226449 12 1 0 3.872351 0.296496 -0.413455 13 1 0 2.978685 -1.282475 -0.219311 14 1 0 -1.884977 -1.525515 -0.164415 15 1 0 -3.884702 -0.284567 0.374481 16 1 0 -2.995619 1.290922 0.135923 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0430892 1.3597495 1.3417853 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0080219090 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692518341 A.U. after 11 cycles Convg = 0.3389D-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 -0.000422764 0.000172494 0.000193524 2 6 0.000341744 -0.000229233 0.000046217 3 6 -0.000212418 0.000133311 0.000024156 4 6 0.000141513 -0.000054811 0.000068432 5 6 0.000366066 -0.000222059 -0.000356148 6 6 0.000199040 -0.000138947 -0.000256804 7 1 -0.000004395 0.000010446 -0.000045840 8 1 -0.000054833 -0.000001457 -0.000091272 9 1 0.000036033 0.000123747 0.000049015 10 1 0.000193334 0.000046138 0.000170986 11 1 0.000121749 0.000009425 0.000007305 12 1 -0.000013070 0.000002453 0.000008282 13 1 -0.000005069 -0.000017360 0.000017820 14 1 -0.000307588 -0.000047024 -0.000095802 15 1 -0.000109018 0.000003041 0.000135090 16 1 -0.000270324 0.000209834 0.000125038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422764 RMS 0.000166439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000514874 RMS 0.000132640 Search for a local minimum. Step number 9 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 8 9 DE= -1.25D-04 DEPred=-9.96D-05 R= 1.25D+00 SS= 1.41D+00 RLast= 1.90D-01 DXNew= 4.0017D+00 5.6919D-01 Trust test= 1.25D+00 RLast= 1.90D-01 DXMaxT set to 2.38D+00 Eigenvalues --- 0.00217 0.00233 0.00502 0.01657 0.02313 Eigenvalues --- 0.03158 0.03275 0.03377 0.04025 0.04156 Eigenvalues --- 0.04220 0.05420 0.05494 0.09050 0.09373 Eigenvalues --- 0.12660 0.12676 0.14742 0.15998 0.16000 Eigenvalues --- 0.16005 0.16018 0.16590 0.21566 0.21754 Eigenvalues --- 0.22045 0.22231 0.28273 0.30369 0.32662 Eigenvalues --- 0.35271 0.35284 0.35292 0.35366 0.36416 Eigenvalues --- 0.36520 0.36573 0.36759 0.36798 0.37677 Eigenvalues --- 0.62517 0.644351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.10270450D-06. DIIS coeffs: 1.00737 0.16463 -0.33001 0.15800 Iteration 1 RMS(Cart)= 0.01593616 RMS(Int)= 0.00011952 Iteration 2 RMS(Cart)= 0.00018323 RMS(Int)= 0.00002269 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002269 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93210 0.00051 0.00087 0.00126 0.00212 2.93422 R2 2.85174 -0.00014 0.00000 -0.00024 -0.00024 2.85150 R3 2.05167 -0.00004 -0.00006 -0.00020 -0.00026 2.05141 R4 2.05002 -0.00002 0.00003 -0.00013 -0.00010 2.04992 R5 2.85257 -0.00048 -0.00039 -0.00058 -0.00097 2.85160 R6 2.05167 0.00003 0.00011 -0.00027 -0.00017 2.05151 R7 2.05022 -0.00009 -0.00009 -0.00022 -0.00032 2.04990 R8 2.48733 -0.00014 -0.00033 0.00017 -0.00017 2.48717 R9 2.03520 -0.00004 -0.00005 -0.00009 -0.00015 2.03506 R10 2.02839 0.00000 0.00001 -0.00001 0.00000 2.02839 R11 2.03084 -0.00002 -0.00004 0.00001 -0.00003 2.03081 R12 2.48731 -0.00010 -0.00053 0.00050 -0.00004 2.48727 R13 2.03550 -0.00013 -0.00034 -0.00010 -0.00044 2.03507 R14 2.02826 0.00006 0.00018 -0.00003 0.00015 2.02841 R15 2.03117 -0.00018 -0.00039 -0.00001 -0.00040 2.03077 A1 1.94352 -0.00002 -0.00070 0.00025 -0.00045 1.94307 A2 1.89156 0.00001 0.00008 -0.00032 -0.00023 1.89132 A3 1.90941 0.00007 0.00014 0.00020 0.00034 1.90974 A4 1.91864 0.00001 0.00058 0.00011 0.00069 1.91933 A5 1.91985 -0.00008 0.00001 -0.00068 -0.00067 1.91918 A6 1.87954 0.00001 -0.00011 0.00047 0.00036 1.87989 A7 1.94601 -0.00015 -0.00074 -0.00131 -0.00205 1.94396 A8 1.89062 0.00008 -0.00002 0.00041 0.00039 1.89101 A9 1.90888 0.00016 0.00032 0.00034 0.00066 1.90954 A10 1.91850 0.00001 0.00012 0.00103 0.00115 1.91965 A11 1.91981 -0.00011 0.00022 -0.00140 -0.00118 1.91863 A12 1.87854 0.00002 0.00012 0.00104 0.00116 1.87971 A13 2.17873 -0.00008 -0.00053 -0.00004 -0.00059 2.17814 A14 2.01604 -0.00002 0.00028 -0.00029 -0.00002 2.01602 A15 2.08831 0.00010 0.00025 0.00032 0.00056 2.08887 A16 2.12683 0.00001 0.00007 0.00010 0.00017 2.12700 A17 2.12642 -0.00002 -0.00023 0.00000 -0.00023 2.12619 A18 2.02993 0.00001 0.00016 -0.00011 0.00005 2.02998 A19 2.17891 -0.00001 0.00013 -0.00060 -0.00058 2.17833 A20 2.01690 -0.00020 0.00013 -0.00095 -0.00093 2.01597 A21 2.08735 0.00021 -0.00005 0.00156 0.00140 2.08875 A22 2.12631 0.00008 0.00027 0.00033 0.00062 2.12694 A23 2.12704 -0.00010 -0.00070 -0.00007 -0.00075 2.12629 A24 2.02979 0.00002 0.00039 -0.00025 0.00016 2.02995 D1 -3.13681 -0.00001 -0.00374 0.00082 -0.00293 -3.13974 D2 1.03314 0.00003 -0.00342 0.00008 -0.00334 1.02980 D3 -1.00968 -0.00013 -0.00373 -0.00158 -0.00531 -1.01499 D4 -1.02434 0.00001 -0.00340 0.00089 -0.00250 -1.02684 D5 -3.13758 0.00004 -0.00307 0.00016 -0.00291 -3.14049 D6 1.10279 -0.00012 -0.00338 -0.00151 -0.00489 1.09791 D7 1.02048 0.00006 -0.00340 0.00138 -0.00202 1.01846 D8 -1.09276 0.00010 -0.00308 0.00065 -0.00243 -1.09519 D9 -3.13557 -0.00006 -0.00339 -0.00102 -0.00441 -3.13998 D10 -1.99865 0.00002 0.00770 -0.00416 0.00354 -1.99512 D11 1.12718 -0.00004 0.00532 -0.00516 0.00017 1.12735 D12 2.18798 0.00001 0.00765 -0.00399 0.00366 2.19164 D13 -0.96937 -0.00005 0.00528 -0.00499 0.00029 -0.96908 D14 0.12117 0.00004 0.00742 -0.00421 0.00321 0.12438 D15 -3.03618 -0.00002 0.00505 -0.00521 -0.00016 -3.03634 D16 2.04830 -0.00017 -0.03167 -0.00251 -0.03418 2.01412 D17 -1.08556 0.00003 -0.02150 -0.00290 -0.02440 -1.10995 D18 -2.13798 -0.00017 -0.03209 -0.00216 -0.03425 -2.17223 D19 1.01134 0.00003 -0.02192 -0.00255 -0.02447 0.98688 D20 -0.07250 -0.00021 -0.03173 -0.00110 -0.03284 -0.10534 D21 3.07683 -0.00001 -0.02156 -0.00149 -0.02306 3.05377 D22 3.12661 -0.00002 -0.00227 0.00139 -0.00088 3.12572 D23 -0.01768 -0.00004 0.00000 -0.00333 -0.00333 -0.02102 D24 0.00138 0.00005 0.00020 0.00242 0.00262 0.00400 D25 3.14027 0.00002 0.00246 -0.00229 0.00017 3.14045 D26 -3.13529 0.00024 0.00922 -0.00117 0.00805 -3.12724 D27 0.01621 -0.00017 0.00322 -0.00169 0.00152 0.01774 D28 -0.00173 0.00003 -0.00134 -0.00077 -0.00212 -0.00384 D29 -3.13340 -0.00038 -0.00734 -0.00130 -0.00865 3.14114 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.067653 0.001800 NO RMS Displacement 0.015964 0.001200 NO Predicted change in Energy=-1.421436D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663980 0.322713 0.009108 2 6 0 0.738597 -0.343392 0.002995 3 6 0 -1.402423 0.059059 -1.280120 4 6 0 -1.729638 0.981173 -2.160399 5 6 0 1.477093 -0.082607 1.292840 6 6 0 1.821951 -1.009156 2.161736 7 1 0 -1.227776 -0.074859 0.847267 8 1 0 -0.555181 1.391170 0.161716 9 1 0 1.302557 0.055222 -0.834624 10 1 0 0.629676 -1.411593 -0.151254 11 1 0 -1.649480 -0.971665 -1.470641 12 1 0 -2.243633 0.738451 -3.070911 13 1 0 -1.500910 2.019622 -2.004846 14 1 0 1.709749 0.949554 1.493479 15 1 0 2.336287 -0.768482 3.072614 16 1 0 1.606712 -2.049016 1.996782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552725 0.000000 3 C 1.508947 2.528303 0.000000 4 C 2.505187 3.539341 1.316152 0.000000 5 C 2.529119 1.509001 3.864169 4.831109 0.000000 6 C 3.547891 2.505406 4.835705 5.937680 1.316207 7 H 1.085560 2.156741 2.138740 3.226938 2.741334 8 H 1.084771 2.169737 2.138044 2.634325 2.753470 9 H 2.156549 1.085610 2.741422 3.436462 2.139056 10 H 2.169579 1.084762 2.750741 3.915144 2.137692 11 H 2.199155 2.875629 1.076906 2.072624 4.266463 12 H 3.486354 4.417350 2.091923 1.073376 5.793122 13 H 2.763325 3.825003 2.092543 1.074658 4.915546 14 H 2.868950 2.199178 4.262798 5.018089 1.076912 15 H 4.424632 3.486528 5.797333 6.854011 2.091945 16 H 3.838227 2.763686 4.923104 6.131512 2.092630 6 7 8 9 10 6 C 0.000000 7 H 3.449866 0.000000 8 H 3.925863 1.752600 0.000000 9 H 3.221932 3.041096 2.495725 0.000000 10 H 2.633134 2.496804 3.058973 1.752515 0.000000 11 H 5.024579 2.520871 3.073283 3.189598 2.669994 12 H 6.853007 4.128627 3.704969 4.247734 4.626337 13 H 6.129869 3.549084 2.446088 3.617694 4.443920 14 H 2.072607 3.177431 2.664306 2.526994 3.073551 15 H 1.073390 4.258618 4.636595 4.124754 3.703976 16 H 1.074637 3.640468 4.458265 3.540789 2.444374 11 12 13 14 15 11 H 0.000000 12 H 2.416274 0.000000 13 H 3.042244 1.824701 0.000000 14 H 4.874577 6.042140 4.867407 0.000000 15 H 6.047213 7.809572 6.948251 2.416167 0.000000 16 H 4.877139 6.948140 6.498011 3.042261 1.824682 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.545588 -0.174467 0.529262 2 6 0 -0.543180 0.171846 -0.522216 3 6 0 1.871015 0.453225 0.174063 4 6 0 2.955449 -0.216610 -0.153933 5 6 0 -1.869846 -0.453200 -0.166746 6 6 0 -2.958901 0.219107 0.140441 7 1 0 0.212566 0.185536 1.497732 8 1 0 0.652269 -1.251879 0.596564 9 1 0 -0.210368 -0.189286 -1.490394 10 1 0 -0.648548 1.249315 -0.590541 11 1 0 1.891502 1.529900 0.182950 12 1 0 3.871495 0.279518 -0.412495 13 1 0 2.973783 -1.290940 -0.173105 14 1 0 -1.887730 -1.529929 -0.158166 15 1 0 -3.875977 -0.275184 0.398925 16 1 0 -2.979746 1.293538 0.143303 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9239062 1.3633069 1.3459787 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0828300856 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692533853 A.U. after 10 cycles Convg = 0.4730D-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 -0.000115752 0.000009351 -0.000005304 2 6 0.000062703 -0.000089019 0.000082205 3 6 0.000086644 0.000025511 -0.000028349 4 6 -0.000154929 0.000010137 0.000075119 5 6 -0.000033482 -0.000049992 -0.000006832 6 6 -0.000030447 0.000074613 -0.000024696 7 1 0.000017799 -0.000009866 0.000005074 8 1 0.000043226 -0.000007013 -0.000001618 9 1 -0.000009300 0.000047517 0.000042927 10 1 -0.000008955 -0.000003080 -0.000044437 11 1 0.000005724 -0.000011879 -0.000009050 12 1 0.000034154 -0.000004115 -0.000018511 13 1 0.000051177 -0.000008158 -0.000028366 14 1 0.000064658 0.000018049 -0.000027048 15 1 -0.000020880 0.000002731 0.000000405 16 1 0.000007661 -0.000004788 -0.000011519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154929 RMS 0.000045959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000086157 RMS 0.000024635 Search for a local minimum. Step number 10 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 8 9 10 DE= -1.55D-05 DEPred=-1.42D-05 R= 1.09D+00 SS= 1.41D+00 RLast= 7.40D-02 DXNew= 4.0017D+00 2.2214D-01 Trust test= 1.09D+00 RLast= 7.40D-02 DXMaxT set to 2.38D+00 Eigenvalues --- 0.00196 0.00233 0.00471 0.01656 0.02333 Eigenvalues --- 0.03179 0.03316 0.03462 0.04042 0.04194 Eigenvalues --- 0.04203 0.05421 0.05461 0.09059 0.09432 Eigenvalues --- 0.12660 0.12749 0.14752 0.15997 0.16000 Eigenvalues --- 0.16005 0.16019 0.16581 0.21543 0.21693 Eigenvalues --- 0.22064 0.22193 0.28213 0.30374 0.32676 Eigenvalues --- 0.35261 0.35284 0.35295 0.35370 0.36418 Eigenvalues --- 0.36520 0.36573 0.36757 0.36798 0.37731 Eigenvalues --- 0.62515 0.643551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.18993358D-07. DIIS coeffs: 0.86485 0.14468 0.04934 -0.08653 0.02767 Iteration 1 RMS(Cart)= 0.00550266 RMS(Int)= 0.00001519 Iteration 2 RMS(Cart)= 0.00002073 RMS(Int)= 0.00000605 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000605 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93422 0.00003 0.00004 0.00027 0.00030 2.93453 R2 2.85150 -0.00001 0.00000 -0.00003 -0.00002 2.85148 R3 2.05141 0.00000 -0.00001 -0.00004 -0.00005 2.05136 R4 2.04992 0.00000 0.00002 -0.00003 -0.00002 2.04990 R5 2.85160 -0.00006 -0.00017 -0.00011 -0.00028 2.85132 R6 2.05151 -0.00002 0.00005 -0.00014 -0.00010 2.05141 R7 2.04990 0.00001 0.00002 -0.00001 0.00001 2.04991 R8 2.48717 0.00000 -0.00005 0.00004 -0.00001 2.48716 R9 2.03506 0.00001 0.00002 0.00000 0.00002 2.03508 R10 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R11 2.03081 0.00000 0.00000 0.00000 0.00000 2.03081 R12 2.48727 -0.00009 -0.00008 -0.00004 -0.00012 2.48715 R13 2.03507 0.00003 0.00002 0.00001 0.00004 2.03511 R14 2.02841 -0.00001 0.00004 -0.00005 -0.00002 2.02839 R15 2.03077 0.00000 -0.00005 0.00005 0.00000 2.03078 A1 1.94307 0.00003 -0.00014 0.00014 -0.00001 1.94306 A2 1.89132 -0.00003 -0.00005 -0.00029 -0.00034 1.89098 A3 1.90974 -0.00003 -0.00002 -0.00024 -0.00025 1.90949 A4 1.91933 0.00001 0.00012 0.00016 0.00028 1.91960 A5 1.91918 0.00001 0.00016 0.00002 0.00018 1.91936 A6 1.87989 0.00002 -0.00006 0.00021 0.00014 1.88004 A7 1.94396 -0.00003 -0.00002 -0.00046 -0.00048 1.94348 A8 1.89101 0.00001 -0.00016 -0.00005 -0.00021 1.89080 A9 1.90954 -0.00002 -0.00003 -0.00001 -0.00003 1.90951 A10 1.91965 -0.00003 -0.00005 -0.00011 -0.00016 1.91948 A11 1.91863 0.00006 0.00036 0.00030 0.00066 1.91929 A12 1.87971 0.00001 -0.00011 0.00036 0.00025 1.87995 A13 2.17814 0.00002 -0.00004 0.00008 0.00003 2.17818 A14 2.01602 -0.00001 0.00007 -0.00007 0.00000 2.01602 A15 2.08887 -0.00001 -0.00002 -0.00001 -0.00003 2.08883 A16 2.12700 0.00000 -0.00001 0.00003 0.00002 2.12703 A17 2.12619 0.00000 -0.00002 0.00001 -0.00001 2.12618 A18 2.02998 0.00000 0.00003 -0.00004 0.00000 2.02997 A19 2.17833 0.00002 0.00021 -0.00017 0.00001 2.17834 A20 2.01597 -0.00001 0.00011 -0.00012 -0.00005 2.01593 A21 2.08875 -0.00001 -0.00025 0.00030 0.00002 2.08877 A22 2.12694 0.00000 -0.00003 0.00006 0.00004 2.12697 A23 2.12629 -0.00001 -0.00004 -0.00005 -0.00008 2.12621 A24 2.02995 0.00001 0.00006 -0.00002 0.00004 2.03000 D1 -3.13974 -0.00003 -0.00072 -0.00095 -0.00167 -3.14141 D2 1.02980 0.00001 -0.00054 -0.00049 -0.00103 1.02877 D3 -1.01499 0.00001 -0.00030 -0.00089 -0.00118 -1.01618 D4 -1.02684 -0.00002 -0.00070 -0.00086 -0.00156 -1.02840 D5 -3.14049 0.00002 -0.00052 -0.00040 -0.00092 -3.14141 D6 1.09791 0.00002 -0.00028 -0.00079 -0.00107 1.09683 D7 1.01846 -0.00004 -0.00081 -0.00091 -0.00172 1.01674 D8 -1.09519 0.00001 -0.00063 -0.00045 -0.00108 -1.09627 D9 -3.13998 0.00000 -0.00039 -0.00084 -0.00123 -3.14121 D10 -1.99512 -0.00001 0.00353 -0.00385 -0.00032 -1.99544 D11 1.12735 0.00000 0.00338 -0.00362 -0.00024 1.12711 D12 2.19164 0.00000 0.00361 -0.00368 -0.00007 2.19157 D13 -0.96908 0.00001 0.00346 -0.00345 0.00001 -0.96907 D14 0.12438 -0.00003 0.00352 -0.00404 -0.00052 0.12386 D15 -3.03634 -0.00002 0.00337 -0.00381 -0.00044 -3.03678 D16 2.01412 -0.00002 -0.00993 -0.00112 -0.01105 2.00308 D17 -1.10995 -0.00003 -0.00872 -0.00160 -0.01032 -1.12027 D18 -2.17223 -0.00004 -0.01018 -0.00155 -0.01173 -2.18396 D19 0.98688 -0.00004 -0.00897 -0.00203 -0.01100 0.97587 D20 -0.10534 -0.00001 -0.01013 -0.00101 -0.01113 -0.11647 D21 3.05377 -0.00002 -0.00892 -0.00149 -0.01040 3.04337 D22 3.12572 -0.00003 -0.00061 -0.00025 -0.00086 3.12486 D23 -0.02102 0.00006 0.00013 0.00109 0.00122 -0.01980 D24 0.00400 -0.00004 -0.00046 -0.00049 -0.00095 0.00305 D25 3.14045 0.00004 0.00028 0.00085 0.00113 3.14158 D26 -3.12724 0.00001 0.00149 -0.00045 0.00104 -3.12619 D27 0.01774 0.00001 0.00110 0.00014 0.00123 0.01897 D28 -0.00384 0.00002 0.00024 0.00004 0.00028 -0.00356 D29 3.14114 0.00001 -0.00016 0.00063 0.00047 -3.14157 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.021541 0.001800 NO RMS Displacement 0.005505 0.001200 NO Predicted change in Energy=-1.292682D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662919 0.320124 0.009282 2 6 0 0.740992 -0.343510 0.000712 3 6 0 -1.401655 0.058262 -1.280131 4 6 0 -1.731375 0.981925 -2.157842 5 6 0 1.480083 -0.082208 1.289941 6 6 0 1.817173 -1.007155 2.163483 7 1 0 -1.225148 -0.080606 0.846954 8 1 0 -0.555680 1.388358 0.164471 9 1 0 1.303151 0.057481 -0.836917 10 1 0 0.633790 -1.411695 -0.154862 11 1 0 -1.646772 -0.972477 -1.473111 12 1 0 -2.244774 0.740373 -3.069002 13 1 0 -1.503730 2.020311 -2.000294 14 1 0 1.719589 0.949234 1.486278 15 1 0 2.331561 -0.765961 3.074183 16 1 0 1.595313 -2.046263 2.002598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552885 0.000000 3 C 1.508936 2.528422 0.000000 4 C 2.505196 3.539596 1.316149 0.000000 5 C 2.528718 1.508855 3.863860 4.830430 0.000000 6 C 3.543037 2.505228 4.832644 5.934854 1.316143 7 H 1.085531 2.156606 2.138908 3.227079 2.741261 8 H 1.084762 2.169687 2.138155 2.634499 2.752013 9 H 2.156494 1.085560 2.740878 3.436246 2.138772 10 H 2.169699 1.084765 2.751370 3.916038 2.138038 11 H 2.199154 2.875618 1.076916 2.072608 4.266645 12 H 3.486360 4.417324 2.091934 1.073377 5.792373 13 H 2.763330 3.824977 2.092532 1.074658 4.914201 14 H 2.872915 2.199033 4.264858 5.018948 1.076933 15 H 4.420420 3.486344 5.794505 6.851033 2.091902 16 H 3.830497 2.763472 4.918043 6.127482 2.092527 6 7 8 9 10 6 C 0.000000 7 H 3.442014 0.000000 8 H 3.919817 1.752662 0.000000 9 H 3.224914 3.040852 2.495849 0.000000 10 H 2.634155 2.496213 3.058939 1.752634 0.000000 11 H 5.022444 2.521092 3.073386 3.188668 2.670516 12 H 6.850706 4.128965 3.705168 4.246918 4.627066 13 H 6.126254 3.549405 2.446297 3.617281 4.444466 14 H 2.072580 3.184459 2.667743 2.523070 3.073482 15 H 1.073380 4.252110 4.630731 4.127032 3.704879 16 H 1.074640 3.626888 4.449955 3.545976 2.445779 11 12 13 14 15 11 H 0.000000 12 H 2.416264 0.000000 13 H 3.042230 1.824698 0.000000 14 H 4.876818 6.042382 4.867563 0.000000 15 H 6.045467 7.807087 6.944284 2.416164 0.000000 16 H 4.872852 6.944979 6.493399 3.042209 1.824700 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544038 -0.168177 0.529979 2 6 0 -0.543103 0.167747 -0.526775 3 6 0 1.870420 0.454719 0.169980 4 6 0 2.954924 -0.219333 -0.149005 5 6 0 -1.869736 -0.454657 -0.167186 6 6 0 -2.956434 0.219715 0.143527 7 1 0 0.209571 0.202384 1.493926 8 1 0 0.649588 -1.244914 0.608750 9 1 0 -0.208549 -0.203058 -1.490630 10 1 0 -0.648390 1.244492 -0.605835 11 1 0 1.891639 1.531422 0.167197 12 1 0 3.871475 0.273352 -0.412321 13 1 0 2.972277 -1.293817 -0.157471 14 1 0 -1.889486 -1.531370 -0.157993 15 1 0 -3.873399 -0.272764 0.405791 16 1 0 -2.975386 1.294186 0.145468 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8915998 1.3642625 1.3471062 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1029682746 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692535071 A.U. after 9 cycles Convg = 0.7439D-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 -0.000037364 -0.000008686 -0.000017964 2 6 0.000012382 -0.000018407 -0.000005152 3 6 0.000038426 0.000017325 0.000006685 4 6 0.000001745 -0.000002294 -0.000006943 5 6 -0.000022165 0.000010309 0.000016954 6 6 0.000019874 0.000006673 0.000002661 7 1 -0.000009315 0.000006280 0.000002883 8 1 0.000012022 -0.000003328 -0.000003978 9 1 0.000001729 0.000001450 0.000005010 10 1 -0.000002266 0.000005343 -0.000006160 11 1 -0.000001515 -0.000006827 -0.000002102 12 1 -0.000014608 0.000001226 0.000008279 13 1 -0.000009962 0.000001446 0.000003126 14 1 0.000021507 0.000000946 -0.000007340 15 1 -0.000011989 -0.000001266 0.000004412 16 1 0.000001499 -0.000010191 -0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038426 RMS 0.000012219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000026022 RMS 0.000008817 Search for a local minimum. Step number 11 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 8 9 10 11 DE= -1.22D-06 DEPred=-1.29D-06 R= 9.42D-01 SS= 1.41D+00 RLast= 2.73D-02 DXNew= 4.0017D+00 8.1831D-02 Trust test= 9.42D-01 RLast= 2.73D-02 DXMaxT set to 2.38D+00 Eigenvalues --- 0.00203 0.00233 0.00441 0.01652 0.02344 Eigenvalues --- 0.03180 0.03392 0.03629 0.04023 0.04192 Eigenvalues --- 0.04318 0.05423 0.05468 0.09087 0.09494 Eigenvalues --- 0.12662 0.12757 0.14735 0.15997 0.16000 Eigenvalues --- 0.16005 0.16022 0.16593 0.21537 0.21708 Eigenvalues --- 0.22033 0.22204 0.28087 0.30384 0.32752 Eigenvalues --- 0.35265 0.35286 0.35296 0.35385 0.36418 Eigenvalues --- 0.36531 0.36573 0.36758 0.36798 0.37733 Eigenvalues --- 0.62675 0.644491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.67827213D-08. DIIS coeffs: 1.15833 -0.11758 -0.05114 0.00273 0.00766 Iteration 1 RMS(Cart)= 0.00198372 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93453 0.00002 0.00009 0.00005 0.00013 2.93466 R2 2.85148 -0.00002 -0.00003 -0.00004 -0.00006 2.85141 R3 2.05136 0.00000 -0.00001 0.00002 0.00001 2.05136 R4 2.04990 0.00000 -0.00001 -0.00001 -0.00001 2.04989 R5 2.85132 0.00002 -0.00010 0.00016 0.00006 2.85139 R6 2.05141 0.00000 -0.00001 -0.00001 -0.00002 2.05139 R7 2.04991 0.00000 -0.00001 -0.00001 -0.00002 2.04989 R8 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R9 2.03508 0.00001 0.00000 0.00002 0.00002 2.03510 R10 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R11 2.03081 0.00000 0.00000 0.00000 0.00000 2.03081 R12 2.48715 0.00001 -0.00002 0.00002 0.00000 2.48715 R13 2.03511 0.00000 0.00000 0.00001 0.00000 2.03511 R14 2.02839 0.00000 0.00000 -0.00001 -0.00001 2.02838 R15 2.03078 0.00001 -0.00001 0.00004 0.00003 2.03080 A1 1.94306 0.00003 0.00002 0.00012 0.00014 1.94320 A2 1.89098 -0.00001 -0.00003 -0.00004 -0.00007 1.89091 A3 1.90949 -0.00001 -0.00003 -0.00004 -0.00007 1.90943 A4 1.91960 -0.00001 0.00002 -0.00006 -0.00003 1.91957 A5 1.91936 0.00000 -0.00002 0.00005 0.00003 1.91939 A6 1.88004 0.00000 0.00004 -0.00004 0.00000 1.88004 A7 1.94348 -0.00001 -0.00008 -0.00003 -0.00011 1.94338 A8 1.89080 0.00001 0.00001 0.00003 0.00004 1.89084 A9 1.90951 -0.00001 0.00004 -0.00010 -0.00006 1.90944 A10 1.91948 0.00000 -0.00006 0.00004 -0.00003 1.91946 A11 1.91929 0.00001 0.00002 0.00010 0.00012 1.91941 A12 1.87995 0.00000 0.00008 -0.00004 0.00004 1.87999 A13 2.17818 0.00002 0.00001 0.00006 0.00007 2.17825 A14 2.01602 -0.00001 -0.00002 -0.00001 -0.00002 2.01600 A15 2.08883 -0.00001 0.00001 -0.00004 -0.00003 2.08880 A16 2.12703 0.00000 0.00000 -0.00002 -0.00001 2.12701 A17 2.12618 0.00000 0.00000 0.00002 0.00002 2.12620 A18 2.02997 0.00000 0.00000 0.00000 0.00000 2.02997 A19 2.17834 0.00001 0.00000 0.00001 0.00001 2.17835 A20 2.01593 0.00000 -0.00007 0.00006 0.00000 2.01593 A21 2.08877 -0.00001 0.00005 -0.00007 -0.00001 2.08876 A22 2.12697 0.00000 0.00002 0.00001 0.00002 2.12700 A23 2.12621 0.00000 -0.00002 0.00001 -0.00001 2.12620 A24 2.03000 0.00000 0.00000 -0.00002 -0.00001 2.02998 D1 -3.14141 0.00000 -0.00029 0.00023 -0.00006 -3.14147 D2 1.02877 0.00000 -0.00017 0.00018 0.00001 1.02878 D3 -1.01618 0.00000 -0.00029 0.00027 -0.00002 -1.01620 D4 -1.02840 0.00000 -0.00027 0.00021 -0.00007 -1.02847 D5 -3.14141 0.00000 -0.00015 0.00016 0.00000 -3.14140 D6 1.09683 0.00000 -0.00027 0.00025 -0.00003 1.09681 D7 1.01674 0.00000 -0.00026 0.00011 -0.00014 1.01659 D8 -1.09627 0.00000 -0.00014 0.00007 -0.00007 -1.09634 D9 -3.14121 0.00000 -0.00026 0.00015 -0.00010 -3.14132 D10 -1.99544 -0.00002 -0.00049 -0.00240 -0.00289 -1.99833 D11 1.12711 0.00000 -0.00039 -0.00176 -0.00215 1.12496 D12 2.19157 -0.00002 -0.00048 -0.00239 -0.00287 2.18870 D13 -0.96907 -0.00001 -0.00037 -0.00176 -0.00213 -0.97120 D14 0.12386 -0.00002 -0.00053 -0.00234 -0.00287 0.12099 D15 -3.03678 0.00000 -0.00042 -0.00170 -0.00212 -3.03890 D16 2.00308 0.00000 -0.00112 -0.00084 -0.00197 2.00111 D17 -1.12027 -0.00001 -0.00109 -0.00076 -0.00185 -1.12212 D18 -2.18396 0.00000 -0.00120 -0.00080 -0.00200 -2.18597 D19 0.97587 -0.00001 -0.00116 -0.00072 -0.00188 0.97399 D20 -0.11647 0.00000 -0.00113 -0.00077 -0.00190 -0.11837 D21 3.04337 0.00000 -0.00110 -0.00069 -0.00178 3.04159 D22 3.12486 0.00002 -0.00009 0.00097 0.00089 3.12575 D23 -0.01980 0.00000 0.00016 0.00007 0.00023 -0.01957 D24 0.00305 0.00001 -0.00019 0.00031 0.00012 0.00317 D25 3.14158 -0.00002 0.00006 -0.00060 -0.00054 3.14104 D26 -3.12619 0.00001 0.00024 0.00021 0.00045 -3.12574 D27 0.01897 0.00000 -0.00012 0.00026 0.00013 0.01911 D28 -0.00356 0.00001 0.00020 0.00013 0.00033 -0.00323 D29 -3.14157 0.00001 -0.00017 0.00018 0.00001 -3.14156 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.006982 0.001800 NO RMS Displacement 0.001984 0.001200 NO Predicted change in Energy=-1.307673D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661874 0.319975 0.008568 2 6 0 0.742018 -0.343867 0.000241 3 6 0 -1.400612 0.058212 -1.280826 4 6 0 -1.732910 0.982267 -2.157153 5 6 0 1.480896 -0.082389 1.289596 6 6 0 1.815891 -1.006921 2.164383 7 1 0 -1.224211 -0.080661 0.846216 8 1 0 -0.554455 1.388183 0.163766 9 1 0 1.304372 0.056960 -0.837321 10 1 0 0.634635 -1.412039 -0.155237 11 1 0 -1.644079 -0.972751 -1.474755 12 1 0 -2.246902 0.740813 -3.068003 13 1 0 -1.507425 2.020949 -1.998453 14 1 0 1.722018 0.948868 1.484936 15 1 0 2.329852 -0.765560 3.075275 16 1 0 1.592386 -2.045847 2.004509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552955 0.000000 3 C 1.508904 2.528570 0.000000 4 C 2.505214 3.540939 1.316149 0.000000 5 C 2.528713 1.508889 3.863926 4.831368 0.000000 6 C 3.542246 2.505265 4.832170 5.935194 1.316144 7 H 1.085535 2.156620 2.138857 3.226269 2.741203 8 H 1.084756 2.169696 2.138142 2.634424 2.751859 9 H 2.156578 1.085548 2.741101 3.438492 2.138774 10 H 2.169710 1.084756 2.751512 3.917351 2.138146 11 H 2.199117 2.874816 1.076926 2.072596 4.266128 12 H 3.486360 4.418631 2.091925 1.073376 5.793341 13 H 2.763404 3.827157 2.092542 1.074657 4.915826 14 H 2.873693 2.199064 4.265387 5.020205 1.076935 15 H 4.419672 3.486383 5.794012 6.851221 2.091913 16 H 3.829175 2.763503 4.917167 6.127520 2.092534 6 7 8 9 10 6 C 0.000000 7 H 3.440602 0.000000 8 H 3.918868 1.752659 0.000000 9 H 3.225480 3.040882 2.495910 0.000000 10 H 2.634411 2.496154 3.058912 1.752639 0.000000 11 H 5.021542 2.521710 3.073442 3.187473 2.669576 12 H 6.851184 4.128175 3.705104 4.249134 4.628416 13 H 6.127122 3.548114 2.446167 3.621005 4.446490 14 H 2.072576 3.185618 2.668486 2.522461 3.073509 15 H 1.073375 4.250783 4.629764 4.127536 3.705118 16 H 1.074655 3.624475 4.448576 3.546935 2.446120 11 12 13 14 15 11 H 0.000000 12 H 2.416224 0.000000 13 H 3.042231 1.824695 0.000000 14 H 4.876782 6.043581 4.869565 0.000000 15 H 6.044652 7.807413 6.944928 2.416175 0.000000 16 H 4.871500 6.945213 6.493948 3.042216 1.824700 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543856 -0.168426 0.528772 2 6 0 -0.543498 0.168223 -0.527637 3 6 0 1.870245 0.454591 0.169145 4 6 0 2.955567 -0.219315 -0.147359 5 6 0 -1.870026 -0.454543 -0.168152 6 6 0 -2.956143 0.219490 0.145316 7 1 0 0.209485 0.201540 1.492986 8 1 0 0.649291 -1.245220 0.606830 9 1 0 -0.209148 -0.201944 -1.491795 10 1 0 -0.648749 1.245020 -0.605911 11 1 0 1.890982 1.531310 0.165092 12 1 0 3.872305 0.273513 -0.409748 13 1 0 2.973609 -1.293800 -0.154039 14 1 0 -1.890156 -1.531269 -0.161414 15 1 0 -3.872915 -0.273248 0.407751 16 1 0 -2.974710 1.293975 0.149741 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8944428 1.3641337 1.3469658 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0990604788 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692535242 A.U. after 8 cycles Convg = 0.8472D-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 0.000022851 -0.000014671 -0.000014504 2 6 -0.000006008 0.000007288 0.000004575 3 6 -0.000000956 0.000013206 0.000012391 4 6 -0.000030305 0.000004416 0.000011933 5 6 -0.000022572 0.000006246 0.000003878 6 6 -0.000006636 -0.000006595 0.000004691 7 1 -0.000009815 0.000001793 0.000001479 8 1 0.000001759 0.000001321 -0.000002473 9 1 0.000001278 -0.000000943 -0.000003137 10 1 0.000002831 -0.000001688 0.000004216 11 1 0.000011413 -0.000003908 -0.000006273 12 1 0.000005929 -0.000001930 -0.000003202 13 1 0.000009318 -0.000002261 -0.000006000 14 1 0.000010130 -0.000000673 -0.000005127 15 1 0.000003374 -0.000000108 -0.000001069 16 1 0.000007408 -0.000001495 -0.000001376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030305 RMS 0.000008964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000017739 RMS 0.000005015 Search for a local minimum. Step number 12 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 8 9 10 11 12 DE= -1.71D-07 DEPred=-1.31D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 7.86D-03 DXMaxT set to 2.38D+00 Eigenvalues --- 0.00191 0.00236 0.00289 0.01754 0.02293 Eigenvalues --- 0.03181 0.03361 0.03981 0.04144 0.04293 Eigenvalues --- 0.04555 0.05417 0.05467 0.09108 0.09630 Eigenvalues --- 0.12659 0.12904 0.14774 0.15997 0.15999 Eigenvalues --- 0.16006 0.16023 0.16602 0.21524 0.21661 Eigenvalues --- 0.21711 0.22207 0.28596 0.30379 0.32763 Eigenvalues --- 0.35274 0.35293 0.35304 0.35395 0.36410 Eigenvalues --- 0.36530 0.36573 0.36757 0.36798 0.37748 Eigenvalues --- 0.62743 0.644621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.39448 -0.30766 -0.11247 0.02953 -0.00388 Iteration 1 RMS(Cart)= 0.00135972 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93466 -0.00001 0.00002 -0.00001 0.00002 2.93468 R2 2.85141 -0.00001 -0.00001 -0.00005 -0.00006 2.85136 R3 2.05136 0.00001 0.00000 0.00002 0.00002 2.05139 R4 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R5 2.85139 0.00000 0.00006 -0.00007 0.00000 2.85138 R6 2.05139 0.00000 -0.00002 0.00002 0.00000 2.05139 R7 2.04989 0.00000 0.00000 -0.00001 -0.00001 2.04989 R8 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R9 2.03510 0.00000 0.00001 0.00000 0.00001 2.03511 R10 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R11 2.03081 0.00000 0.00000 -0.00001 -0.00001 2.03080 R12 2.48715 0.00001 -0.00001 0.00003 0.00002 2.48717 R13 2.03511 0.00000 0.00001 -0.00001 0.00000 2.03511 R14 2.02838 0.00000 -0.00001 0.00001 0.00000 2.02839 R15 2.03080 0.00000 0.00002 -0.00002 0.00000 2.03081 A1 1.94320 0.00002 0.00006 0.00011 0.00017 1.94336 A2 1.89091 0.00000 -0.00005 0.00003 -0.00002 1.89089 A3 1.90943 0.00000 -0.00006 0.00007 0.00002 1.90944 A4 1.91957 -0.00001 0.00000 -0.00012 -0.00012 1.91945 A5 1.91939 -0.00001 0.00005 -0.00008 -0.00003 1.91935 A6 1.88004 0.00000 0.00000 -0.00002 -0.00002 1.88002 A7 1.94338 0.00000 -0.00005 0.00000 -0.00005 1.94333 A8 1.89084 0.00000 -0.00001 0.00008 0.00006 1.89091 A9 1.90944 0.00000 -0.00005 0.00006 0.00001 1.90946 A10 1.91946 0.00000 -0.00003 0.00004 0.00002 1.91948 A11 1.91941 0.00000 0.00013 -0.00020 -0.00006 1.91935 A12 1.87999 0.00000 0.00001 0.00002 0.00003 1.88002 A13 2.17825 0.00001 0.00003 0.00005 0.00008 2.17833 A14 2.01600 -0.00001 0.00000 -0.00005 -0.00005 2.01595 A15 2.08880 0.00000 -0.00003 -0.00001 -0.00003 2.08877 A16 2.12701 0.00000 0.00000 -0.00001 -0.00002 2.12699 A17 2.12620 0.00000 0.00001 0.00001 0.00002 2.12622 A18 2.02997 0.00000 0.00000 0.00001 0.00000 2.02997 A19 2.17835 0.00000 0.00000 0.00000 -0.00001 2.17835 A20 2.01593 0.00000 0.00004 -0.00005 -0.00001 2.01591 A21 2.08876 0.00000 -0.00003 0.00005 0.00003 2.08879 A22 2.12700 0.00000 0.00000 0.00000 0.00000 2.12700 A23 2.12620 0.00000 0.00000 0.00001 0.00001 2.12621 A24 2.02998 0.00000 0.00000 -0.00001 -0.00001 2.02997 D1 -3.14147 0.00000 -0.00008 0.00000 -0.00008 -3.14156 D2 1.02878 0.00000 -0.00001 -0.00010 -0.00011 1.02866 D3 -1.01620 0.00000 0.00002 -0.00021 -0.00019 -1.01639 D4 -1.02847 0.00000 -0.00008 -0.00006 -0.00014 -1.02861 D5 -3.14140 0.00000 -0.00001 -0.00016 -0.00017 -3.14157 D6 1.09681 0.00000 0.00002 -0.00027 -0.00025 1.09656 D7 1.01659 0.00000 -0.00014 -0.00002 -0.00016 1.01643 D8 -1.09634 0.00000 -0.00007 -0.00013 -0.00019 -1.09653 D9 -3.14132 0.00000 -0.00004 -0.00023 -0.00027 -3.14159 D10 -1.99833 -0.00001 -0.00132 -0.00126 -0.00258 -2.00091 D11 1.12496 -0.00001 -0.00102 -0.00152 -0.00254 1.12242 D12 2.18870 -0.00001 -0.00129 -0.00129 -0.00258 2.18612 D13 -0.97120 -0.00001 -0.00099 -0.00155 -0.00254 -0.97374 D14 0.12099 0.00000 -0.00132 -0.00115 -0.00247 0.11852 D15 -3.03890 0.00000 -0.00102 -0.00141 -0.00243 -3.04133 D16 2.00111 0.00000 -0.00068 0.00025 -0.00043 2.00068 D17 -1.12212 0.00000 -0.00069 -0.00003 -0.00072 -1.12284 D18 -2.18597 0.00000 -0.00074 0.00037 -0.00037 -2.18634 D19 0.97399 0.00000 -0.00075 0.00009 -0.00066 0.97333 D20 -0.11837 0.00000 -0.00067 0.00030 -0.00037 -0.11874 D21 3.04159 0.00000 -0.00068 0.00002 -0.00066 3.04093 D22 3.12575 -0.00001 0.00030 -0.00034 -0.00004 3.12571 D23 -0.01957 0.00001 0.00027 0.00014 0.00041 -0.01916 D24 0.00317 -0.00001 -0.00001 -0.00007 -0.00008 0.00309 D25 3.14104 0.00001 -0.00004 0.00041 0.00036 3.14140 D26 -3.12574 -0.00001 0.00006 -0.00018 -0.00012 -3.12586 D27 0.01911 0.00000 0.00021 -0.00024 -0.00003 0.01908 D28 -0.00323 0.00000 0.00007 0.00011 0.00018 -0.00304 D29 -3.14156 0.00001 0.00022 0.00005 0.00027 -3.14129 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005452 0.001800 NO RMS Displacement 0.001360 0.001200 NO Predicted change in Energy=-5.373492D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661188 0.320045 0.008001 2 6 0 0.742489 -0.344279 0.000148 3 6 0 -1.399925 0.058323 -1.281366 4 6 0 -1.734263 0.982631 -2.156650 5 6 0 1.481167 -0.082565 1.289566 6 6 0 1.815268 -1.006835 2.164984 7 1 0 -1.223846 -0.080235 0.845620 8 1 0 -0.553461 1.388250 0.163015 9 1 0 1.305168 0.056006 -0.837458 10 1 0 0.634776 -1.412481 -0.154871 11 1 0 -1.641622 -0.972888 -1.476233 12 1 0 -2.248132 0.741107 -3.067552 13 1 0 -1.510310 2.021526 -1.997199 14 1 0 1.723181 0.948609 1.484237 15 1 0 2.329223 -0.765325 3.075840 16 1 0 1.591075 -2.045699 2.005660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552964 0.000000 3 C 1.508874 2.528696 0.000000 4 C 2.505240 3.542142 1.316149 0.000000 5 C 2.528673 1.508886 3.863966 4.832188 0.000000 6 C 3.542036 2.505264 4.832117 5.935795 1.316152 7 H 1.085548 2.156621 2.138755 3.225498 2.741202 8 H 1.084756 2.169716 2.138093 2.634324 2.751749 9 H 2.156634 1.085550 2.741275 3.440500 2.138787 10 H 2.169723 1.084753 2.751775 3.918677 2.138096 11 H 2.199063 2.873819 1.076934 2.072584 4.265458 12 H 3.486361 4.419577 2.091915 1.073376 5.794012 13 H 2.763490 3.829038 2.092550 1.074654 4.917210 14 H 2.873948 2.199054 4.265555 5.021069 1.076934 15 H 4.419527 3.486386 5.793979 6.851732 2.091922 16 H 3.828847 2.763513 4.917065 6.128089 2.092550 6 7 8 9 10 6 C 0.000000 7 H 3.440279 0.000000 8 H 3.918570 1.752659 0.000000 9 H 3.225600 3.040925 2.496061 0.000000 10 H 2.634357 2.496065 3.058930 1.752657 0.000000 11 H 5.020926 2.522373 3.073467 3.185942 2.668563 12 H 6.851711 4.127551 3.705032 4.250720 4.629558 13 H 6.128149 3.546982 2.446042 3.624249 4.448367 14 H 2.072597 3.186114 2.668710 2.522250 3.073442 15 H 1.073376 4.250592 4.629504 4.127612 3.705058 16 H 1.074656 3.623882 4.448188 3.547143 2.446092 11 12 13 14 15 11 H 0.000000 12 H 2.416181 0.000000 13 H 3.042230 1.824694 0.000000 14 H 4.876313 6.044267 4.871038 0.000000 15 H 6.044176 7.807867 6.945811 2.416208 0.000000 16 H 4.870814 6.945738 6.494905 3.042239 1.824694 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543844 -0.169287 -0.527653 2 6 0 0.543867 0.169283 0.527786 3 6 0 -1.870188 0.454279 -0.168936 4 6 0 -2.956198 -0.219084 0.146362 5 6 0 1.870209 -0.454272 0.168992 6 6 0 2.956150 0.219083 -0.146572 7 1 0 -0.209796 0.198983 -1.492641 8 1 0 -0.649266 -1.246221 -0.603784 9 1 0 0.209839 -0.198999 1.492781 10 1 0 0.649293 1.246212 0.603931 11 1 0 -1.890313 1.531016 -0.164516 12 1 0 -3.872844 0.274224 0.408172 13 1 0 -2.974819 -1.293556 0.152976 14 1 0 1.890413 -1.531009 0.164939 15 1 0 3.872824 -0.274222 -0.408287 16 1 0 2.974696 1.293557 -0.153448 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9010867 1.3639346 1.3467352 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0951144905 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692535294 A.U. after 13 cycles Convg = 0.3810D-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 0.000018704 -0.000011376 0.000001152 2 6 -0.000024862 0.000010405 0.000007330 3 6 0.000008994 0.000000282 -0.000010544 4 6 0.000005370 -0.000001080 -0.000004643 5 6 0.000009793 0.000000319 -0.000005060 6 6 -0.000006157 0.000001662 -0.000001524 7 1 -0.000000140 0.000001009 0.000005130 8 1 -0.000000067 0.000001466 0.000002116 9 1 0.000001075 -0.000000857 -0.000000395 10 1 -0.000002519 -0.000003664 -0.000002446 11 1 -0.000002850 -0.000000236 0.000000701 12 1 -0.000005608 0.000000307 0.000002960 13 1 -0.000002061 0.000000147 0.000001161 14 1 -0.000002346 -0.000000208 0.000005858 15 1 0.000001241 0.000001191 -0.000001296 16 1 0.000001434 0.000000632 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024862 RMS 0.000006179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000024259 RMS 0.000003787 Search for a local minimum. Step number 13 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 8 9 10 11 12 13 DE= -5.22D-08 DEPred=-5.37D-08 R= 9.72D-01 Trust test= 9.72D-01 RLast= 6.40D-03 DXMaxT set to 2.38D+00 Eigenvalues --- 0.00191 0.00223 0.00243 0.01791 0.02287 Eigenvalues --- 0.03185 0.03387 0.04032 0.04165 0.04282 Eigenvalues --- 0.04710 0.05413 0.05481 0.09102 0.09765 Eigenvalues --- 0.12672 0.12956 0.14844 0.15994 0.15999 Eigenvalues --- 0.16009 0.16027 0.16608 0.21523 0.21652 Eigenvalues --- 0.21853 0.22247 0.28831 0.30614 0.33186 Eigenvalues --- 0.35264 0.35295 0.35327 0.35421 0.36410 Eigenvalues --- 0.36547 0.36574 0.36758 0.36799 0.37753 Eigenvalues --- 0.62815 0.644741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.90995 0.21439 -0.15448 0.01938 0.01076 Iteration 1 RMS(Cart)= 0.00024858 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93468 -0.00002 -0.00002 -0.00007 -0.00009 2.93459 R2 2.85136 0.00001 0.00000 0.00002 0.00002 2.85138 R3 2.05139 0.00000 0.00000 0.00001 0.00001 2.05140 R4 2.04989 0.00000 0.00000 0.00001 0.00001 2.04990 R5 2.85138 0.00000 0.00003 -0.00003 0.00000 2.85138 R6 2.05139 0.00000 0.00000 0.00000 0.00001 2.05140 R7 2.04989 0.00000 0.00000 0.00001 0.00001 2.04990 R8 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R9 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R10 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R11 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R12 2.48717 -0.00001 0.00000 -0.00001 -0.00001 2.48716 R13 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R14 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R15 2.03081 0.00000 0.00001 -0.00001 0.00000 2.03080 A1 1.94336 0.00000 0.00001 0.00000 0.00000 1.94337 A2 1.89089 0.00000 0.00001 0.00000 0.00000 1.89090 A3 1.90944 0.00000 -0.00001 0.00001 0.00000 1.90945 A4 1.91945 0.00000 -0.00001 0.00002 0.00001 1.91946 A5 1.91935 0.00000 0.00001 -0.00001 0.00000 1.91935 A6 1.88002 0.00000 -0.00001 -0.00001 -0.00002 1.88000 A7 1.94333 0.00000 0.00003 0.00001 0.00003 1.94336 A8 1.89091 0.00000 0.00000 0.00000 0.00000 1.89090 A9 1.90946 0.00000 -0.00001 0.00002 0.00000 1.90946 A10 1.91948 0.00000 -0.00001 -0.00002 -0.00003 1.91945 A11 1.91935 0.00000 0.00001 -0.00001 0.00001 1.91935 A12 1.88002 0.00000 -0.00002 0.00001 -0.00001 1.88000 A13 2.17833 0.00000 0.00001 0.00001 0.00002 2.17835 A14 2.01595 0.00000 0.00000 -0.00001 -0.00001 2.01594 A15 2.08877 0.00000 -0.00001 0.00000 -0.00001 2.08876 A16 2.12699 0.00000 0.00000 0.00000 -0.00001 2.12699 A17 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A18 2.02997 0.00000 0.00000 0.00000 0.00000 2.02997 A19 2.17835 0.00000 0.00001 -0.00001 0.00000 2.17834 A20 2.01591 0.00001 0.00001 0.00002 0.00003 2.01594 A21 2.08879 0.00000 -0.00002 -0.00001 -0.00002 2.08876 A22 2.12700 0.00000 0.00000 -0.00001 -0.00001 2.12699 A23 2.12621 0.00000 0.00001 0.00000 0.00001 2.12622 A24 2.02997 0.00000 0.00000 0.00001 0.00000 2.02997 D1 -3.14156 0.00000 0.00008 -0.00016 -0.00008 3.14155 D2 1.02866 0.00000 0.00008 -0.00014 -0.00006 1.02860 D3 -1.01639 0.00000 0.00011 -0.00016 -0.00005 -1.01644 D4 -1.02861 0.00000 0.00008 -0.00014 -0.00006 -1.02867 D5 -3.14157 0.00000 0.00007 -0.00012 -0.00004 3.14157 D6 1.09656 0.00000 0.00010 -0.00013 -0.00003 1.09653 D7 1.01643 0.00000 0.00007 -0.00015 -0.00008 1.01635 D8 -1.09653 0.00000 0.00007 -0.00013 -0.00006 -1.09660 D9 -3.14159 0.00000 0.00010 -0.00014 -0.00005 3.14155 D10 -2.00091 0.00000 -0.00016 -0.00020 -0.00036 -2.00127 D11 1.12242 0.00000 -0.00003 -0.00013 -0.00016 1.12226 D12 2.18612 0.00000 -0.00016 -0.00021 -0.00037 2.18574 D13 -0.97374 0.00000 -0.00004 -0.00014 -0.00018 -0.97391 D14 0.11852 0.00000 -0.00015 -0.00020 -0.00036 0.11817 D15 -3.04133 0.00000 -0.00003 -0.00013 -0.00016 -3.04149 D16 2.00068 0.00000 0.00050 0.00002 0.00052 2.00120 D17 -1.12284 0.00000 0.00041 0.00015 0.00056 -1.12228 D18 -2.18634 0.00000 0.00051 0.00001 0.00052 -2.18582 D19 0.97333 0.00000 0.00042 0.00014 0.00056 0.97389 D20 -0.11874 0.00000 0.00049 0.00000 0.00049 -0.11825 D21 3.04093 0.00000 0.00040 0.00013 0.00053 3.04146 D22 3.12571 0.00001 0.00015 0.00008 0.00023 3.12594 D23 -0.01916 0.00000 -0.00001 0.00011 0.00010 -0.01906 D24 0.00309 0.00000 0.00002 0.00000 0.00002 0.00311 D25 3.14140 0.00000 -0.00014 0.00003 -0.00010 3.14130 D26 -3.12586 0.00000 -0.00005 0.00001 -0.00004 -3.12590 D27 0.01908 0.00000 -0.00003 0.00005 0.00002 0.01910 D28 -0.00304 0.00000 0.00004 -0.00012 -0.00008 -0.00312 D29 -3.14129 0.00000 0.00006 -0.00008 -0.00002 -3.14131 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000939 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-5.774281D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.553 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5089 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0855 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0848 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5089 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0856 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0848 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3161 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0769 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0747 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3162 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.3466 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.3401 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.403 -DE/DX = 0.0 ! ! A4 A(3,1,7) 109.9764 -DE/DX = 0.0 ! ! A5 A(3,1,8) 109.9709 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.7172 -DE/DX = 0.0 ! ! A7 A(1,2,5) 111.3443 -DE/DX = 0.0 ! ! A8 A(1,2,9) 108.3409 -DE/DX = 0.0 ! ! A9 A(1,2,10) 109.4037 -DE/DX = 0.0 ! ! A10 A(5,2,9) 109.9779 -DE/DX = 0.0 ! ! A11 A(5,2,10) 109.9704 -DE/DX = 0.0 ! ! A12 A(9,2,10) 107.717 -DE/DX = 0.0 ! ! A13 A(1,3,4) 124.809 -DE/DX = 0.0 ! ! A14 A(1,3,11) 115.5052 -DE/DX = 0.0 ! ! A15 A(4,3,11) 119.6776 -DE/DX = 0.0 ! ! A16 A(3,4,12) 121.8677 -DE/DX = 0.0 ! ! A17 A(3,4,13) 121.8233 -DE/DX = 0.0 ! ! A18 A(12,4,13) 116.3088 -DE/DX = 0.0 ! ! A19 A(2,5,6) 124.81 -DE/DX = 0.0 ! ! A20 A(2,5,14) 115.5034 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.6786 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8682 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.8229 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.3086 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.002 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) 58.938 -DE/DX = 0.0 ! ! D3 D(3,1,2,10) -58.2348 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) -58.935 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) 180.001 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) 62.8282 -DE/DX = 0.0 ! ! D7 D(8,1,2,5) 58.2372 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) -62.8268 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) 180.0004 -DE/DX = 0.0 ! ! D10 D(2,1,3,4) -114.6438 -DE/DX = 0.0 ! ! D11 D(2,1,3,11) 64.3098 -DE/DX = 0.0 ! ! D12 D(7,1,3,4) 125.2553 -DE/DX = 0.0 ! ! D13 D(7,1,3,11) -55.7911 -DE/DX = 0.0 ! ! D14 D(8,1,3,4) 6.7908 -DE/DX = 0.0 ! ! D15 D(8,1,3,11) -174.2556 -DE/DX = 0.0 ! ! D16 D(1,2,5,6) 114.6304 -DE/DX = 0.0 ! ! D17 D(1,2,5,14) -64.334 -DE/DX = 0.0 ! ! D18 D(9,2,5,6) -125.268 -DE/DX = 0.0 ! ! D19 D(9,2,5,14) 55.7676 -DE/DX = 0.0 ! ! D20 D(10,2,5,6) -6.8032 -DE/DX = 0.0 ! ! D21 D(10,2,5,14) 174.2324 -DE/DX = 0.0 ! ! D22 D(1,3,4,12) 179.0898 -DE/DX = 0.0 ! ! D23 D(1,3,4,13) -1.0979 -DE/DX = 0.0 ! ! D24 D(11,3,4,12) 0.1769 -DE/DX = 0.0 ! ! D25 D(11,3,4,13) 179.9891 -DE/DX = 0.0 ! ! D26 D(2,5,6,15) -179.0986 -DE/DX = 0.0 ! ! D27 D(2,5,6,16) 1.0931 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -0.1744 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -179.9827 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661188 0.320045 0.008001 2 6 0 0.742489 -0.344279 0.000148 3 6 0 -1.399925 0.058323 -1.281366 4 6 0 -1.734263 0.982631 -2.156650 5 6 0 1.481167 -0.082565 1.289566 6 6 0 1.815268 -1.006835 2.164984 7 1 0 -1.223846 -0.080235 0.845620 8 1 0 -0.553461 1.388250 0.163015 9 1 0 1.305168 0.056006 -0.837458 10 1 0 0.634776 -1.412481 -0.154871 11 1 0 -1.641622 -0.972888 -1.476233 12 1 0 -2.248132 0.741107 -3.067552 13 1 0 -1.510310 2.021526 -1.997199 14 1 0 1.723181 0.948609 1.484237 15 1 0 2.329223 -0.765325 3.075840 16 1 0 1.591075 -2.045699 2.005660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552964 0.000000 3 C 1.508874 2.528696 0.000000 4 C 2.505240 3.542142 1.316149 0.000000 5 C 2.528673 1.508886 3.863966 4.832188 0.000000 6 C 3.542036 2.505264 4.832117 5.935795 1.316152 7 H 1.085548 2.156621 2.138755 3.225498 2.741202 8 H 1.084756 2.169716 2.138093 2.634324 2.751749 9 H 2.156634 1.085550 2.741275 3.440500 2.138787 10 H 2.169723 1.084753 2.751775 3.918677 2.138096 11 H 2.199063 2.873819 1.076934 2.072584 4.265458 12 H 3.486361 4.419577 2.091915 1.073376 5.794012 13 H 2.763490 3.829038 2.092550 1.074654 4.917210 14 H 2.873948 2.199054 4.265555 5.021069 1.076934 15 H 4.419527 3.486386 5.793979 6.851732 2.091922 16 H 3.828847 2.763513 4.917065 6.128089 2.092550 6 7 8 9 10 6 C 0.000000 7 H 3.440279 0.000000 8 H 3.918570 1.752659 0.000000 9 H 3.225600 3.040925 2.496061 0.000000 10 H 2.634357 2.496065 3.058930 1.752657 0.000000 11 H 5.020926 2.522373 3.073467 3.185942 2.668563 12 H 6.851711 4.127551 3.705032 4.250720 4.629558 13 H 6.128149 3.546982 2.446042 3.624249 4.448367 14 H 2.072597 3.186114 2.668710 2.522250 3.073442 15 H 1.073376 4.250592 4.629504 4.127612 3.705058 16 H 1.074656 3.623882 4.448188 3.547143 2.446092 11 12 13 14 15 11 H 0.000000 12 H 2.416181 0.000000 13 H 3.042230 1.824694 0.000000 14 H 4.876313 6.044267 4.871038 0.000000 15 H 6.044176 7.807867 6.945811 2.416208 0.000000 16 H 4.870814 6.945738 6.494905 3.042239 1.824694 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543844 -0.169287 -0.527653 2 6 0 0.543867 0.169283 0.527786 3 6 0 -1.870188 0.454279 -0.168936 4 6 0 -2.956198 -0.219084 0.146362 5 6 0 1.870209 -0.454272 0.168992 6 6 0 2.956150 0.219083 -0.146572 7 1 0 -0.209796 0.198983 -1.492641 8 1 0 -0.649266 -1.246221 -0.603784 9 1 0 0.209839 -0.198999 1.492781 10 1 0 0.649293 1.246212 0.603931 11 1 0 -1.890313 1.531016 -0.164516 12 1 0 -3.872844 0.274224 0.408172 13 1 0 -2.974819 -1.293556 0.152976 14 1 0 1.890413 -1.531009 0.164939 15 1 0 3.872824 -0.274222 -0.408287 16 1 0 2.974696 1.293557 -0.153448 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9010867 1.3639346 1.3467352 ********************************************************************** 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 -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09909 -1.05402 -0.97642 -0.86631 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65916 -0.63805 -0.61328 Alpha occ. eigenvalues -- -0.56626 -0.56535 -0.52795 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46366 -0.37256 -0.35296 Alpha virt. eigenvalues -- 0.18369 0.19661 0.28202 0.28623 0.30480 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34213 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39229 0.43781 0.51321 0.53019 Alpha virt. eigenvalues -- 0.60382 0.60432 0.85535 0.90361 0.92872 Alpha virt. eigenvalues -- 0.94061 0.98694 0.99995 1.01558 1.01848 Alpha virt. eigenvalues -- 1.09459 1.10506 1.11893 1.12369 1.12456 Alpha virt. eigenvalues -- 1.19319 1.21507 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36148 1.36849 1.39495 1.39598 1.42238 Alpha virt. eigenvalues -- 1.43027 1.46179 1.62116 1.66276 1.72139 Alpha virt. eigenvalues -- 1.76262 1.81102 1.98567 2.16371 2.22787 Alpha virt. eigenvalues -- 2.52942 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462908 0.234631 0.273822 -0.080096 -0.082172 0.000759 2 C 0.234631 5.462901 -0.082161 0.000759 0.273829 -0.080092 3 C 0.273822 -0.082161 5.268855 0.544565 0.004459 -0.000055 4 C -0.080096 0.000759 0.544565 5.195559 -0.000055 0.000000 5 C -0.082172 0.273829 0.004459 -0.000055 5.268849 0.544564 6 C 0.000759 -0.080092 -0.000055 0.000000 0.544564 5.195556 7 H 0.382648 -0.049123 -0.045509 0.000952 0.000961 0.000919 8 H 0.391650 -0.043496 -0.049629 0.001784 -0.000104 0.000182 9 H -0.049120 0.382651 0.000962 0.000919 -0.045501 0.000953 10 H -0.043496 0.391649 -0.000104 0.000182 -0.049630 0.001784 11 H -0.040150 -0.000137 0.398240 -0.040982 -0.000032 0.000002 12 H 0.002628 -0.000070 -0.051138 0.396009 0.000001 0.000000 13 H -0.001949 0.000056 -0.054805 0.399801 -0.000001 0.000000 14 H -0.000136 -0.040152 -0.000032 0.000002 0.398239 -0.040981 15 H -0.000070 0.002627 0.000001 0.000000 -0.051137 0.396009 16 H 0.000056 -0.001949 -0.000001 0.000000 -0.054805 0.399801 7 8 9 10 11 12 1 C 0.382648 0.391650 -0.049120 -0.043496 -0.040150 0.002628 2 C -0.049123 -0.043496 0.382651 0.391649 -0.000137 -0.000070 3 C -0.045509 -0.049629 0.000962 -0.000104 0.398240 -0.051138 4 C 0.000952 0.001784 0.000919 0.000182 -0.040982 0.396009 5 C 0.000961 -0.000104 -0.045501 -0.049630 -0.000032 0.000001 6 C 0.000919 0.000182 0.000953 0.001784 0.000002 0.000000 7 H 0.500979 -0.022574 0.003367 -0.001044 -0.000554 -0.000059 8 H -0.022574 0.499266 -0.001045 0.002813 0.002211 0.000055 9 H 0.003367 -0.001045 0.500973 -0.022575 0.000209 -0.000010 10 H -0.001044 0.002813 -0.022575 0.499267 0.001403 0.000000 11 H -0.000554 0.002211 0.000209 0.001403 0.459307 -0.002115 12 H -0.000059 0.000055 -0.000010 0.000000 -0.002115 0.466149 13 H 0.000057 0.002262 0.000062 0.000003 0.002310 -0.021669 14 H 0.000209 0.001402 -0.000554 0.002211 0.000000 0.000000 15 H -0.000010 0.000000 -0.000059 0.000055 0.000000 0.000000 16 H 0.000062 0.000003 0.000057 0.002262 0.000000 0.000000 13 14 15 16 1 C -0.001949 -0.000136 -0.000070 0.000056 2 C 0.000056 -0.040152 0.002627 -0.001949 3 C -0.054805 -0.000032 0.000001 -0.000001 4 C 0.399801 0.000002 0.000000 0.000000 5 C -0.000001 0.398239 -0.051137 -0.054805 6 C 0.000000 -0.040981 0.396009 0.399801 7 H 0.000057 0.000209 -0.000010 0.000062 8 H 0.002262 0.001402 0.000000 0.000003 9 H 0.000062 -0.000554 -0.000059 0.000057 10 H 0.000003 0.002211 0.000055 0.002262 11 H 0.002310 0.000000 0.000000 0.000000 12 H -0.021669 0.000000 0.000000 0.000000 13 H 0.469534 0.000000 0.000000 0.000000 14 H 0.000000 0.459307 -0.002115 0.002310 15 H 0.000000 -0.002115 0.466145 -0.021669 16 H 0.000000 0.002310 -0.021669 0.469535 Mulliken atomic charges: 1 1 C -0.451913 2 C -0.451923 3 C -0.207467 4 C -0.419399 5 C -0.207466 6 C -0.419401 7 H 0.228717 8 H 0.215219 9 H 0.228713 10 H 0.215219 11 H 0.220289 12 H 0.210220 13 H 0.204339 14 H 0.220291 15 H 0.210222 16 H 0.204339 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007976 2 C -0.007991 3 C 0.012822 4 C -0.004841 5 C 0.012826 6 C -0.004840 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9004 YY= -36.1942 ZZ= -42.0926 XY= 0.0386 XZ= -1.6291 YZ= -0.2354 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1620 YY= 2.8682 ZZ= -3.0302 XY= 0.0386 XZ= -1.6291 YZ= -0.2354 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= 0.0000 ZZZ= 0.0009 XYY= 0.0000 XXY= -0.0011 XXZ= -0.0002 XZZ= 0.0005 YZZ= 0.0000 YYZ= 0.0005 XYZ= -0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0864 YYYY= -93.2258 ZZZZ= -87.8526 XXXY= -3.8793 XXXZ= -36.2545 YYYX= 1.7139 YYYZ= -0.1145 ZZZX= -1.0270 ZZZY= -1.3297 XXYY= -183.1951 XXZZ= -217.8741 YYZZ= -33.4082 XXYZ= 1.2570 YYXZ= -0.6177 ZZXY= 0.2031 N-N= 2.130951144905D+02 E-N=-9.643651437079D+02 KE= 2.312827772645D+02 1|1|UNPC-CH-LAPTOP-25|FOpt|RHF|3-21G|C6H10|JLM07|09-Dec-2009|0||# opt hf/3-21g geom=connectivity||anti 2 opt||0,1|C,-0.6611876977,0.32004526 55,0.0080013964|C,0.7424888736,-0.3442790033,0.0001481409|C,-1.3999251 489,0.0583234164,-1.2813661723|C,-1.7342629761,0.982631398,-2.15665013 54|C,1.4811669765,-0.0825647433,1.2895660957|C,1.815267545,-1.00683517 86,2.1649842442|H,-1.2238462099,-0.0802351071,0.8456201299|H,-0.553461 161,1.3882497412,0.1630149842|H,1.305167827,0.0560063424,-0.8374578723 |H,0.6347760735,-1.4124810029,-0.1548708266|H,-1.6416215919,-0.9728875 771,-1.4762330622|H,-2.2481319167,0.7411074855,-3.0675515948|H,-1.5103 097878,2.021526267,-1.9971991083|H,1.723180891,0.9486091671,1.48423718 56|H,2.3292233559,-0.7653250827,3.0758403678|H,1.5910747676,-2.0456992 181,2.0056596673||Version=IA32W-G09RevA.02|State=1-A|HF=-231.6925353|R MSD=3.810e-009|RMSF=6.179e-006|Dipole=0.0000792,-0.0000082,-0.0000294| Quadrupole=-2.1414163,1.9500186,0.1913978,0.8699894,1.1586332,-0.07233 1|PG=C01 [X(C6H10)]||@ ... A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 0 days 0 hours 1 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 20:55:35 2009.