Entering Link 1 = C:\G09W\l1.exe PID= 5112. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mf2310\3rdYearCompLab\hexadiene_anti_opt12.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 3.04116 -0.25774 -0.43434 C 2.04457 -0.1427 0.41767 H 3.91405 -0.84093 -0.21029 H 3.02635 0.22871 -1.39249 H 2.09555 -0.64603 1.36846 C 0.77946 0.64102 0.16575 H 0.64488 1.377 0.95447 H 0.85841 1.17771 -0.77382 C -0.46154 -0.28072 0.12888 H -0.33609 -1.0065 -0.66808 H -0.52616 -0.83292 1.0623 C -2.99778 -0.42505 -0.1271 H -3.09199 -0.97211 0.80502 H -2.90582 -1.14467 -0.93366 C -1.76884 0.50375 -0.08794 H -1.88795 1.22953 0.71089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3162 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.0747 estimate D2E/DX2 ! ! R4 R(2,5) 1.077 estimate D2E/DX2 ! ! R5 R(2,6) 1.5094 estimate D2E/DX2 ! ! R6 R(6,7) 1.0871 estimate D2E/DX2 ! ! R7 R(6,8) 1.0849 estimate D2E/DX2 ! ! R8 R(6,9) 1.5463 estimate D2E/DX2 ! ! R9 R(9,10) 1.0852 estimate D2E/DX2 ! ! R10 R(9,11) 1.0864 estimate D2E/DX2 ! ! R11 R(9,15) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.0849 estimate D2E/DX2 ! ! R13 R(12,14) 1.0848 estimate D2E/DX2 ! ! R14 R(12,15) 1.5409 estimate D2E/DX2 ! ! R15 R(15,16) 1.0858 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.877 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8129 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.31 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.6554 estimate D2E/DX2 ! ! A5 A(1,2,6) 124.8893 estimate D2E/DX2 ! ! A6 A(5,2,6) 115.447 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.5233 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.9014 estimate D2E/DX2 ! ! A9 A(2,6,9) 111.5402 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.6029 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.7536 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4283 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.8689 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.2819 estimate D2E/DX2 ! ! A15 A(6,9,15) 112.3966 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.3319 estimate D2E/DX2 ! ! A17 A(10,9,15) 109.5991 estimate D2E/DX2 ! ! A18 A(11,9,15) 109.2314 estimate D2E/DX2 ! ! A19 A(13,12,14) 108.1589 estimate D2E/DX2 ! ! A20 A(13,12,15) 110.5702 estimate D2E/DX2 ! ! A21 A(14,12,15) 110.5563 estimate D2E/DX2 ! ! A22 A(9,15,12) 111.936 estimate D2E/DX2 ! ! A23 A(9,15,16) 109.2705 estimate D2E/DX2 ! ! A24 A(12,15,16) 109.5175 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -0.1512 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.0558 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 179.9533 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 1.0487 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -123.9181 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -5.9091 estimate D2E/DX2 ! ! D7 D(1,2,6,9) 115.6389 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 57.1361 estimate D2E/DX2 ! ! D9 D(5,2,6,8) 175.1451 estimate D2E/DX2 ! ! D10 D(5,2,6,9) -63.3069 estimate D2E/DX2 ! ! D11 D(2,6,9,10) -59.982 estimate D2E/DX2 ! ! D12 D(2,6,9,11) 56.9608 estimate D2E/DX2 ! ! D13 D(2,6,9,15) 178.4002 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 179.1246 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -63.9327 estimate D2E/DX2 ! ! D16 D(7,6,9,15) 57.5068 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 61.8399 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 178.7827 estimate D2E/DX2 ! ! D19 D(8,6,9,15) -59.7779 estimate D2E/DX2 ! ! D20 D(6,9,15,12) 179.8305 estimate D2E/DX2 ! ! D21 D(6,9,15,16) -58.6796 estimate D2E/DX2 ! ! D22 D(10,9,15,12) 58.6299 estimate D2E/DX2 ! ! D23 D(10,9,15,16) -179.8802 estimate D2E/DX2 ! ! D24 D(11,9,15,12) -58.7012 estimate D2E/DX2 ! ! D25 D(11,9,15,16) 62.7887 estimate D2E/DX2 ! ! D26 D(13,12,15,9) 59.9125 estimate D2E/DX2 ! ! D27 D(13,12,15,16) -61.4351 estimate D2E/DX2 ! ! D28 D(14,12,15,9) -59.8394 estimate D2E/DX2 ! ! D29 D(14,12,15,16) 178.8131 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.041163 -0.257742 -0.434339 2 6 0 2.044571 -0.142700 0.417669 3 1 0 3.914054 -0.840926 -0.210286 4 1 0 3.026351 0.228708 -1.392491 5 1 0 2.095546 -0.646033 1.368458 6 6 0 0.779456 0.641017 0.165751 7 1 0 0.644876 1.377000 0.954474 8 1 0 0.858407 1.177708 -0.773820 9 6 0 -0.461538 -0.280718 0.128877 10 1 0 -0.336087 -1.006496 -0.668083 11 1 0 -0.526157 -0.832915 1.062298 12 6 0 -2.997778 -0.425047 -0.127103 13 1 0 -3.091986 -0.972111 0.805020 14 1 0 -2.905817 -1.144670 -0.933658 15 6 0 -1.768843 0.503752 -0.087938 16 1 0 -1.887948 1.229529 0.710892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316187 0.000000 3 H 1.073426 2.092084 0.000000 4 H 1.074667 2.092490 1.824759 0.000000 5 H 2.072448 1.077007 2.416069 3.042106 0.000000 6 C 2.506630 1.509368 3.487587 2.765258 2.198885 7 H 3.216111 2.134665 4.118663 3.535285 2.523587 8 H 2.634424 2.137782 3.705326 2.446086 3.073419 9 C 3.547767 2.526467 4.424327 3.839198 2.865082 10 H 3.467144 2.755456 4.277931 3.654652 3.192221 11 H 3.911076 2.738720 4.618984 4.446723 2.646127 12 C 6.049065 5.079545 6.924832 6.190212 5.312955 13 H 6.297765 5.217488 7.080442 6.610980 5.228219 14 H 6.033450 5.228419 6.864850 6.106333 5.528291 15 C 4.882215 3.900726 5.841100 4.977086 4.286793 16 H 5.274434 4.175368 6.228851 5.438400 4.451780 6 7 8 9 10 6 C 0.000000 7 H 1.087137 0.000000 8 H 1.084926 1.752801 0.000000 9 C 1.546293 2.157265 2.164284 0.000000 10 H 2.157317 3.045658 2.491736 1.085190 0.000000 11 H 2.163539 2.503332 3.054661 1.086449 1.749421 12 C 3.935703 4.205486 4.225781 2.553208 2.777650 13 H 4.242513 4.416423 4.766556 2.802579 3.125091 14 H 4.240119 4.746712 4.425874 2.801766 2.587109 15 C 2.564572 2.770419 2.797694 1.539951 2.161066 16 H 2.785421 2.548779 3.122422 2.157367 3.051172 11 12 13 14 15 11 H 0.000000 12 C 2.773074 0.000000 13 H 2.582449 1.084900 0.000000 14 H 3.121507 1.084824 1.757110 0.000000 15 C 2.157311 1.540935 2.173994 2.173763 0.000000 16 H 2.496324 2.161384 2.511133 3.062257 1.085849 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.922548 -0.362581 -0.340969 2 6 0 1.914814 -0.035658 0.440018 3 1 0 3.784423 -0.881703 0.033099 4 1 0 2.928383 -0.122819 -1.388532 5 1 0 1.945028 -0.293902 1.485169 6 6 0 0.663782 0.674701 -0.016602 7 1 0 0.526803 1.581094 0.567826 8 1 0 0.763727 0.966884 -1.056651 9 6 0 -0.588233 -0.217527 0.148961 10 1 0 -0.460127 -1.115937 -0.446090 11 1 0 -0.673955 -0.526370 1.187055 12 6 0 -3.121979 -0.397299 -0.109272 13 1 0 -3.237199 -0.701216 0.925796 14 1 0 -3.027133 -1.291768 -0.715714 15 6 0 -1.881965 0.502444 -0.274536 16 1 0 -2.003753 1.401250 0.322442 --------------------------------------------------------------------- Rotational constants (GHZ): 13.9305769 1.3250081 1.2949298 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.5128246121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.517607457 A.U. after 16 cycles Convg = 0.4558D-08 -V/T = 2.0029 ********************************************************************** 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 -- -11.21026 -11.19527 -11.18579 -11.17652 -11.17130 Alpha occ. eigenvalues -- -11.16186 -1.10072 -1.04327 -0.96252 -0.86167 Alpha occ. eigenvalues -- -0.77340 -0.76019 -0.65991 -0.62309 -0.59012 Alpha occ. eigenvalues -- -0.57719 -0.54517 -0.52944 -0.49662 -0.48254 Alpha occ. eigenvalues -- -0.47285 -0.36817 -0.28310 Alpha virt. eigenvalues -- 0.03757 0.18687 0.26763 0.29439 0.29684 Alpha virt. eigenvalues -- 0.31146 0.32611 0.35349 0.36135 0.37038 Alpha virt. eigenvalues -- 0.37532 0.38535 0.42379 0.44369 0.47819 Alpha virt. eigenvalues -- 0.53781 0.60061 0.86796 0.91323 0.94954 Alpha virt. eigenvalues -- 0.95368 0.96557 0.97914 1.01408 1.02176 Alpha virt. eigenvalues -- 1.02982 1.05907 1.09527 1.10629 1.11959 Alpha virt. eigenvalues -- 1.15271 1.16070 1.26090 1.27959 1.32106 Alpha virt. eigenvalues -- 1.34384 1.37179 1.38584 1.38996 1.41337 Alpha virt. eigenvalues -- 1.42136 1.43912 1.46639 1.62616 1.63971 Alpha virt. eigenvalues -- 1.74157 1.85487 2.09061 2.15866 2.22074 Alpha virt. eigenvalues -- 2.56950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.189936 0.546135 0.396210 0.399693 -0.040636 -0.078677 2 C 0.546135 5.285870 -0.051403 -0.054788 0.397658 0.258507 3 H 0.396210 -0.051403 0.464502 -0.021391 -0.002125 0.002589 4 H 0.399693 -0.054788 -0.021391 0.466300 0.002315 -0.001852 5 H -0.040636 0.397658 -0.002125 0.002315 0.462075 -0.040878 6 C -0.078677 0.258507 0.002589 -0.001852 -0.040878 5.504151 7 H 0.000949 -0.048238 -0.000063 0.000060 -0.000461 0.386822 8 H 0.001563 -0.046428 0.000060 0.002229 0.002168 0.388646 9 C 0.000701 -0.081332 -0.000067 0.000053 -0.000124 0.197882 10 H 0.000800 -0.000831 -0.000011 0.000057 0.000190 -0.035796 11 H 0.000201 0.003509 0.000002 0.000004 0.001561 -0.061571 12 C 0.000000 -0.000127 0.000000 0.000000 0.000000 0.005341 13 H 0.000000 0.000008 0.000000 0.000000 0.000000 -0.000298 14 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000028 15 C -0.000041 0.003743 0.000000 -0.000001 -0.000044 -0.067839 16 H 0.000000 -0.000149 0.000000 0.000000 0.000003 0.001295 7 8 9 10 11 12 1 C 0.000949 0.001563 0.000701 0.000800 0.000201 0.000000 2 C -0.048238 -0.046428 -0.081332 -0.000831 0.003509 -0.000127 3 H -0.000063 0.000060 -0.000067 -0.000011 0.000002 0.000000 4 H 0.000060 0.002229 0.000053 0.000057 0.000004 0.000000 5 H -0.000461 0.002168 -0.000124 0.000190 0.001561 0.000000 6 C 0.386822 0.388646 0.197882 -0.035796 -0.061571 0.005341 7 H 0.510634 -0.022624 -0.050980 0.003200 -0.001361 -0.000003 8 H -0.022624 0.483575 -0.038871 -0.001622 0.002928 -0.000100 9 C -0.050980 -0.038871 5.539131 0.364230 0.402305 -0.087080 10 H 0.003200 -0.001622 0.364230 0.493118 -0.026512 0.003275 11 H -0.001361 0.002928 0.402305 -0.026512 0.506638 -0.014902 12 C -0.000003 -0.000100 -0.087080 0.003275 -0.014902 5.436073 13 H 0.000003 0.000001 0.008123 -0.000132 0.001163 0.352726 14 H 0.000002 -0.000002 -0.001309 0.003137 -0.000441 0.370042 15 C -0.000711 0.000667 0.232727 -0.043628 -0.047909 0.427495 16 H 0.002591 0.000001 -0.067599 0.003424 -0.001409 -0.051863 13 14 15 16 1 C 0.000000 0.000000 -0.000041 0.000000 2 C 0.000008 -0.000002 0.003743 -0.000149 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 -0.000001 0.000000 5 H 0.000000 0.000000 -0.000044 0.000003 6 C -0.000298 0.000028 -0.067839 0.001295 7 H 0.000003 0.000002 -0.000711 0.002591 8 H 0.000001 -0.000002 0.000667 0.000001 9 C 0.008123 -0.001309 0.232727 -0.067599 10 H -0.000132 0.003137 -0.043628 0.003424 11 H 0.001163 -0.000441 -0.047909 -0.001409 12 C 0.352726 0.370042 0.427495 -0.051863 13 H 0.498598 -0.043902 -0.051674 -0.001926 14 H -0.043902 0.540184 -0.060369 0.003482 15 C -0.051674 -0.060369 5.485145 0.370503 16 H -0.001926 0.003482 0.370503 0.532267 Mulliken atomic charges: 1 1 C -0.416834 2 C -0.212131 3 H 0.211698 4 H 0.207321 5 H 0.218299 6 C -0.458348 7 H 0.220180 8 H 0.227811 9 C -0.417789 10 H 0.237101 11 H 0.235794 12 C -0.440876 13 H 0.237309 14 H 0.189150 15 C -0.248065 16 H 0.209380 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002185 2 C 0.006168 6 C -0.010357 9 C 0.055106 12 C -0.014417 15 C -0.038685 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 938.7404 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1245 Y= -0.5876 Z= 1.1619 Tot= 1.7204 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.4450 YY= -39.8996 ZZ= -38.0813 XY= 0.5555 XZ= -3.2024 YZ= -0.1493 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9697 YY= 1.5757 ZZ= 3.3940 XY= 0.5555 XZ= -3.2024 YZ= -0.1493 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 38.7486 YYY= 0.2752 ZZZ= 3.0317 XYY= -2.5328 XXY= -10.9307 XXZ= 6.7646 XZZ= 4.4991 YZZ= -1.5820 YYZ= 1.3560 XYZ= -1.7846 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1250.6156 YYYY= -117.7984 ZZZZ= -84.1886 XXXY= -12.5657 XXXZ= -32.5856 YYYX= 3.0018 YYYZ= 2.5417 ZZZX= -9.6008 ZZZY= -1.9490 XXYY= -209.0022 XXZZ= -197.5342 YYZZ= -33.6919 XXYZ= -3.2301 YYXZ= -1.4917 ZZXY= 3.5142 N-N= 2.095128246121D+02 E-N=-9.564467355429D+02 KE= 2.308477822135D+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 -0.000253779 0.000004641 -0.000089274 2 6 -0.000655322 -0.000595514 0.000970201 3 1 -0.000086277 0.000070261 0.000074651 4 1 0.000021197 0.000050500 0.000095599 5 1 0.000475101 -0.000166753 0.000262101 6 6 0.004075050 0.000853242 -0.000802833 7 1 -0.000166105 -0.000052988 -0.000035025 8 1 -0.001028690 -0.001047276 0.000680482 9 6 0.023001378 0.013507378 -0.053179234 10 1 0.002180001 -0.002333006 0.001860643 11 1 -0.006518176 0.005386927 -0.000275236 12 6 0.131144369 0.034138043 -0.023879115 13 1 -0.047308131 0.031035170 0.011603280 14 1 0.000566550 -0.000424795 0.000705684 15 6 -0.106572254 -0.083317760 0.065746770 16 1 0.001125091 0.002891930 -0.003738694 ------------------------------------------------------------------- Cartesian Forces: Max 0.131144369 RMS 0.031808228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.106046385 RMS 0.018909751 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00237 0.00642 0.01712 Eigenvalues --- 0.02692 0.03197 0.03197 0.03965 0.04178 Eigenvalues --- 0.04875 0.05312 0.05423 0.09143 0.09163 Eigenvalues --- 0.11517 0.12700 0.12744 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21963 Eigenvalues --- 0.22000 0.23418 0.27969 0.28436 0.28523 Eigenvalues --- 0.31414 0.35146 0.35226 0.35297 0.35374 Eigenvalues --- 0.35406 0.35409 0.35418 0.36358 0.36646 Eigenvalues --- 0.36800 0.62891 RFO step: Lambda=-1.05770233D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.09261300 RMS(Int)= 0.02015734 Iteration 2 RMS(Cart)= 0.02414772 RMS(Int)= 0.00324206 Iteration 3 RMS(Cart)= 0.00137175 RMS(Int)= 0.00297393 Iteration 4 RMS(Cart)= 0.00001023 RMS(Int)= 0.00297392 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00297392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48723 -0.00030 0.00000 -0.00029 -0.00029 2.48694 R2 2.02848 -0.00009 0.00000 -0.00014 -0.00014 2.02834 R3 2.03083 -0.00006 0.00000 -0.00009 -0.00009 2.03073 R4 2.03525 0.00033 0.00000 0.00050 0.00050 2.03574 R5 2.85229 0.00013 0.00000 0.00022 0.00022 2.85251 R6 2.05439 -0.00004 0.00000 -0.00006 -0.00006 2.05433 R7 2.05021 -0.00118 0.00000 -0.00181 -0.00181 2.04840 R8 2.92207 0.00141 0.00000 0.00258 0.00258 2.92465 R9 2.05071 0.00045 0.00000 0.00068 0.00068 2.05139 R10 2.05309 -0.00259 0.00000 -0.00397 -0.00397 2.04912 R11 2.91009 0.00278 0.00000 0.00500 0.00500 2.91508 R12 2.05016 -0.00157 0.00000 -0.00241 -0.00241 2.04776 R13 2.05002 -0.00019 0.00000 -0.00030 -0.00030 2.04972 R14 2.91195 -0.10605 0.00000 -0.19122 -0.19122 2.72073 R15 2.05196 -0.00094 0.00000 -0.00144 -0.00144 2.05051 A1 2.12716 -0.00010 0.00000 -0.00026 -0.00026 2.12689 A2 2.12604 0.00003 0.00000 0.00008 0.00008 2.12611 A3 2.02999 0.00007 0.00000 0.00019 0.00019 2.03018 A4 2.08838 -0.00019 0.00000 -0.00061 -0.00061 2.08777 A5 2.17973 -0.00049 0.00000 -0.00107 -0.00107 2.17866 A6 2.01493 0.00068 0.00000 0.00169 0.00169 2.01662 A7 1.91154 -0.00007 0.00000 -0.00040 -0.00040 1.91115 A8 1.91814 0.00117 0.00000 0.00366 0.00366 1.92180 A9 1.94674 -0.00071 0.00000 -0.00166 -0.00166 1.94508 A10 1.87803 0.00011 0.00000 0.00072 0.00072 1.87874 A11 1.89811 0.00029 0.00000 0.00033 0.00033 1.89844 A12 1.90988 -0.00077 0.00000 -0.00261 -0.00261 1.90728 A13 1.90012 -0.00337 0.00000 -0.00434 -0.00450 1.89562 A14 1.90733 0.00181 0.00000 0.00475 0.00483 1.91216 A15 1.96169 0.00687 0.00000 0.01491 0.01486 1.97655 A16 1.87330 0.00138 0.00000 0.00265 0.00271 1.87600 A17 1.91286 0.00245 0.00000 0.01225 0.01220 1.92506 A18 1.90645 -0.00933 0.00000 -0.03061 -0.03056 1.87589 A19 1.88773 0.00873 0.00000 0.06667 0.05450 1.94223 A20 1.92981 0.04674 0.00000 0.14627 0.13814 2.06795 A21 1.92957 0.00421 0.00000 0.03369 0.02506 1.95463 A22 1.95365 0.05815 0.00000 0.13566 0.12905 2.08270 A23 1.90713 0.00792 0.00000 0.06660 0.06045 1.96758 A24 1.91144 -0.01685 0.00000 -0.00834 -0.01916 1.89228 D1 -0.00264 0.00000 0.00000 0.00002 0.00002 -0.00262 D2 -3.12511 -0.00009 0.00000 -0.00045 -0.00045 -3.12557 D3 3.14078 0.00012 0.00000 0.00063 0.00063 3.14141 D4 0.01830 0.00003 0.00000 0.00015 0.00015 0.01845 D5 -2.16278 -0.00030 0.00000 -0.00120 -0.00120 -2.16398 D6 -0.10313 0.00049 0.00000 0.00162 0.00162 -0.10151 D7 2.01828 -0.00016 0.00000 -0.00028 -0.00028 2.01800 D8 0.99721 -0.00037 0.00000 -0.00163 -0.00164 0.99558 D9 3.05686 0.00041 0.00000 0.00118 0.00118 3.05804 D10 -1.10491 -0.00023 0.00000 -0.00071 -0.00072 -1.10563 D11 -1.04688 0.00094 0.00000 0.00342 0.00342 -1.04347 D12 0.99415 0.00170 0.00000 0.00681 0.00681 1.00096 D13 3.11367 -0.00432 0.00000 -0.01883 -0.01882 3.09485 D14 3.12631 0.00129 0.00000 0.00475 0.00474 3.13106 D15 -1.11584 0.00205 0.00000 0.00814 0.00813 -1.10770 D16 1.00368 -0.00397 0.00000 -0.01750 -0.01749 0.98619 D17 1.07931 0.00142 0.00000 0.00516 0.00516 1.08447 D18 3.12035 0.00218 0.00000 0.00855 0.00855 3.12890 D19 -1.04332 -0.00384 0.00000 -0.01708 -0.01708 -1.06040 D20 3.13863 -0.01152 0.00000 -0.06190 -0.06460 3.07403 D21 -1.02415 0.01082 0.00000 0.06238 0.06528 -0.95888 D22 1.02328 -0.01353 0.00000 -0.07486 -0.07775 0.94554 D23 -3.13950 0.00882 0.00000 0.04942 0.05213 -3.08737 D24 -1.02453 -0.01119 0.00000 -0.06734 -0.07016 -1.09469 D25 1.09587 0.01116 0.00000 0.05693 0.05972 1.15559 D26 1.04567 0.06668 0.00000 0.35532 0.35837 1.40404 D27 -1.07224 0.02986 0.00000 0.18727 0.19218 -0.88006 D28 -1.04439 0.02284 0.00000 0.15574 0.15083 -0.89357 D29 3.12088 -0.01398 0.00000 -0.01231 -0.01536 3.10552 Item Value Threshold Converged? Maximum Force 0.106046 0.000450 NO RMS Force 0.018910 0.000300 NO Maximum Displacement 0.654000 0.001800 NO RMS Displacement 0.109797 0.001200 NO Predicted change in Energy=-6.430464D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.072322 -0.221397 -0.453064 2 6 0 2.083029 -0.130164 0.410022 3 1 0 3.963047 -0.779973 -0.236989 4 1 0 3.033566 0.261301 -1.412387 5 1 0 2.159234 -0.628719 1.361938 6 6 0 0.794985 0.619082 0.168948 7 1 0 0.649240 1.353293 0.957292 8 1 0 0.845396 1.153672 -0.772679 9 6 0 -0.421074 -0.338014 0.148704 10 1 0 -0.277915 -1.063305 -0.646205 11 1 0 -0.468366 -0.884701 1.083961 12 6 0 -2.977807 -0.378507 -0.150902 13 1 0 -3.438067 -0.763302 0.751506 14 1 0 -2.893969 -1.149207 -0.909515 15 6 0 -1.767973 0.392508 -0.029622 16 1 0 -1.927374 1.165789 0.714716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316032 0.000000 3 H 1.073353 2.091732 0.000000 4 H 1.074617 2.092353 1.824760 0.000000 5 H 2.072166 1.077270 2.415199 3.041953 0.000000 6 C 2.505906 1.509484 3.486941 2.764032 2.200321 7 H 3.215599 2.134455 4.118064 3.534521 2.524320 8 H 2.636696 2.139801 3.707519 2.448191 3.075659 9 C 3.546764 2.526266 4.423190 3.838062 2.866084 10 H 3.459797 2.749622 4.270070 3.647948 3.187664 11 H 3.916489 2.744656 4.625290 4.450686 2.654634 12 C 6.059707 5.097879 6.952989 6.175541 5.361016 13 H 6.643027 5.567762 7.466853 6.900310 5.632098 14 H 6.055230 5.248822 6.899805 6.113762 5.564645 15 C 4.897411 3.911098 5.853401 4.998403 4.289790 16 H 5.318360 4.225596 6.276049 5.472987 4.509936 6 7 8 9 10 6 C 0.000000 7 H 1.087104 0.000000 8 H 1.083969 1.752462 0.000000 9 C 1.547657 2.158681 2.162873 0.000000 10 H 2.155461 3.044793 2.488535 1.085551 0.000000 11 H 2.166718 2.504736 3.054184 1.084347 1.749756 12 C 3.915539 4.169256 4.165460 2.574546 2.829080 13 H 4.491001 4.607429 4.934165 3.105880 3.468452 14 H 4.230639 4.722479 4.393726 2.809461 2.630675 15 C 2.580604 2.782089 2.821559 1.542595 2.172519 16 H 2.829839 2.594791 3.146544 2.202438 3.088961 11 12 13 14 15 11 H 0.000000 12 C 2.842255 0.000000 13 H 2.990717 1.083627 0.000000 14 H 3.150787 1.084666 1.789960 0.000000 15 C 2.135487 1.439748 2.176068 2.102134 0.000000 16 H 2.543532 2.058532 2.450498 2.988585 1.085085 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.939533 -0.377748 -0.310117 2 6 0 1.935388 0.034427 0.434024 3 1 0 3.815892 -0.825473 0.118396 4 1 0 2.927981 -0.282468 -1.380440 5 1 0 1.984241 -0.078668 1.504226 6 6 0 0.665698 0.653823 -0.097746 7 1 0 0.517606 1.628300 0.360794 8 1 0 0.743853 0.803039 -1.168546 9 6 0 -0.566430 -0.232038 0.206151 10 1 0 -0.420638 -1.200620 -0.261839 11 1 0 -0.641557 -0.394875 1.275566 12 6 0 -3.117162 -0.356580 -0.120258 13 1 0 -3.601619 -0.377245 0.848825 14 1 0 -3.032178 -1.353439 -0.539246 15 6 0 -1.896506 0.393636 -0.261854 16 1 0 -2.056703 1.388326 0.141058 --------------------------------------------------------------------- Rotational constants (GHZ): 14.8742012 1.3080372 1.2845212 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.9446336004 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.583971185 A.U. after 15 cycles Convg = 0.2846D-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 -0.000038731 0.000007460 -0.000134046 2 6 -0.000640012 -0.000453011 0.000575647 3 1 -0.000005890 0.000040296 0.000046523 4 1 0.000007375 0.000017120 0.000043684 5 1 0.000157550 0.000042369 0.000062718 6 6 0.001205516 0.000477432 0.000190985 7 1 -0.000195145 -0.000025488 -0.000139168 8 1 -0.000225565 -0.000529605 0.000136835 9 6 0.011677315 0.016063029 -0.046120829 10 1 0.000194579 -0.001473061 0.001503668 11 1 -0.005029780 0.003621660 0.000592164 12 6 0.111106076 -0.000109322 -0.014540670 13 1 -0.034498024 0.037307887 -0.007233051 14 1 -0.002836264 -0.004777959 0.005053143 15 6 -0.092914206 -0.051997317 0.059204566 16 1 0.012035205 0.001788510 0.000757831 ------------------------------------------------------------------- Cartesian Forces: Max 0.111106076 RMS 0.026142703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.077944609 RMS 0.014070642 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= -6.64D-02 DEPred=-6.43D-02 R= 1.03D+00 SS= 1.41D+00 RLast= 5.45D-01 DXNew= 5.0454D-01 1.6338D+00 Trust test= 1.03D+00 RLast= 5.45D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00249 0.00642 0.01711 Eigenvalues --- 0.01965 0.03154 0.03197 0.03198 0.03899 Eigenvalues --- 0.04190 0.05285 0.05432 0.09122 0.09268 Eigenvalues --- 0.12377 0.12689 0.13137 0.14872 0.15998 Eigenvalues --- 0.16000 0.16000 0.17254 0.18658 0.21959 Eigenvalues --- 0.22000 0.22003 0.24886 0.27974 0.29685 Eigenvalues --- 0.31415 0.35146 0.35228 0.35299 0.35375 Eigenvalues --- 0.35405 0.35418 0.35566 0.36359 0.36646 Eigenvalues --- 0.36800 0.62892 RFO step: Lambda=-2.37671817D-02 EMin= 2.29990121D-03 Quartic linear search produced a step of 1.64281. Iteration 1 RMS(Cart)= 0.10099387 RMS(Int)= 0.10303796 Iteration 2 RMS(Cart)= 0.06623365 RMS(Int)= 0.05572675 Iteration 3 RMS(Cart)= 0.04173286 RMS(Int)= 0.02169405 Iteration 4 RMS(Cart)= 0.01535212 RMS(Int)= 0.01590134 Iteration 5 RMS(Cart)= 0.00085528 RMS(Int)= 0.01587980 Iteration 6 RMS(Cart)= 0.00003670 RMS(Int)= 0.01587976 Iteration 7 RMS(Cart)= 0.00000221 RMS(Int)= 0.01587976 Iteration 8 RMS(Cart)= 0.00000013 RMS(Int)= 0.01587976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48694 0.00000 -0.00048 0.00067 0.00019 2.48713 R2 2.02834 -0.00002 -0.00023 0.00026 0.00003 2.02837 R3 2.03073 -0.00003 -0.00015 0.00005 -0.00011 2.03063 R4 2.03574 0.00005 0.00082 -0.00101 -0.00019 2.03555 R5 2.85251 -0.00018 0.00036 -0.00187 -0.00151 2.85101 R6 2.05433 -0.00009 -0.00010 -0.00043 -0.00053 2.05380 R7 2.04840 -0.00039 -0.00297 0.00226 -0.00072 2.04769 R8 2.92465 -0.00004 0.00423 -0.00757 -0.00334 2.92131 R9 2.05139 -0.00009 0.00112 -0.00238 -0.00126 2.05013 R10 2.04912 -0.00110 -0.00653 0.00341 -0.00312 2.04600 R11 2.91508 -0.00722 0.00821 -0.07054 -0.06233 2.85275 R12 2.04776 -0.00462 -0.00395 -0.02329 -0.02724 2.02051 R13 2.04972 -0.00036 -0.00049 -0.00151 -0.00200 2.04772 R14 2.72073 -0.07794 -0.31413 -0.07944 -0.39357 2.32715 R15 2.05051 0.00003 -0.00237 0.00397 0.00160 2.05212 A1 2.12689 -0.00004 -0.00043 0.00036 -0.00008 2.12682 A2 2.12611 0.00001 0.00013 -0.00011 0.00001 2.12612 A3 2.03018 0.00003 0.00030 -0.00024 0.00006 2.03024 A4 2.08777 -0.00002 -0.00100 0.00164 0.00063 2.08840 A5 2.17866 -0.00018 -0.00175 0.00142 -0.00033 2.17833 A6 2.01662 0.00021 0.00277 -0.00305 -0.00028 2.01633 A7 1.91115 0.00012 -0.00065 0.00213 0.00147 1.91262 A8 1.92180 0.00056 0.00602 -0.00562 0.00040 1.92220 A9 1.94508 -0.00071 -0.00273 -0.00241 -0.00515 1.93994 A10 1.87874 0.00002 0.00118 -0.00066 0.00052 1.87926 A11 1.89844 0.00016 0.00054 0.00023 0.00077 1.89921 A12 1.90728 -0.00013 -0.00428 0.00646 0.00218 1.90946 A13 1.89562 -0.00116 -0.00740 0.01479 0.00697 1.90259 A14 1.91216 0.00162 0.00793 0.00878 0.01692 1.92908 A15 1.97655 0.00390 0.02441 -0.00732 0.01700 1.99355 A16 1.87600 0.00089 0.00444 0.00439 0.00855 1.88455 A17 1.92506 0.00108 0.02004 -0.01963 0.00006 1.92512 A18 1.87589 -0.00644 -0.05020 -0.00048 -0.05059 1.82530 A19 1.94223 -0.00007 0.08954 -0.01565 0.00186 1.94409 A20 2.06795 0.02750 0.22693 -0.00925 0.14972 2.21767 A21 1.95463 0.01023 0.04116 0.14594 0.11842 2.07304 A22 2.08270 0.03206 0.21201 -0.03808 0.14989 2.23259 A23 1.96758 -0.00303 0.09930 -0.13981 -0.06971 1.89787 A24 1.89228 -0.00340 -0.03147 0.15699 0.09937 1.99165 D1 -0.00262 -0.00001 0.00004 -0.00023 -0.00019 -0.00281 D2 -3.12557 -0.00008 -0.00075 -0.00055 -0.00130 -3.12687 D3 3.14141 0.00007 0.00103 -0.00115 -0.00012 3.14129 D4 0.01845 -0.00001 0.00025 -0.00147 -0.00122 0.01723 D5 -2.16398 -0.00019 -0.00197 0.00134 -0.00063 -2.16461 D6 -0.10151 0.00024 0.00267 -0.00154 0.00113 -0.10038 D7 2.01800 -0.00001 -0.00046 0.00118 0.00072 2.01873 D8 0.99558 -0.00025 -0.00269 0.00098 -0.00171 0.99387 D9 3.05804 0.00017 0.00194 -0.00189 0.00005 3.05810 D10 -1.10563 -0.00008 -0.00118 0.00082 -0.00035 -1.10598 D11 -1.04347 0.00028 0.00561 -0.01047 -0.00487 -1.04833 D12 1.00096 0.00158 0.01118 0.00817 0.01940 1.02036 D13 3.09485 -0.00291 -0.03092 0.00890 -0.02205 3.07280 D14 3.13106 0.00047 0.00779 -0.01175 -0.00397 3.12709 D15 -1.10770 0.00177 0.01336 0.00689 0.02029 -1.08741 D16 0.98619 -0.00272 -0.02874 0.00762 -0.02115 0.96504 D17 1.08447 0.00043 0.00848 -0.01473 -0.00626 1.07821 D18 3.12890 0.00174 0.01405 0.00391 0.01800 -3.13629 D19 -1.06040 -0.00276 -0.02805 0.00464 -0.02345 -1.08384 D20 3.07403 -0.01189 -0.10613 -0.03431 -0.14082 2.93321 D21 -0.95888 0.01157 0.10724 0.01772 0.12578 -0.83310 D22 0.94554 -0.01392 -0.12772 -0.03386 -0.16222 0.78331 D23 -3.08737 0.00953 0.08564 0.01818 0.10437 -2.98300 D24 -1.09469 -0.01187 -0.11525 -0.02821 -0.14424 -1.23892 D25 1.15559 0.01159 0.09811 0.02382 0.12236 1.27795 D26 1.40404 0.05527 0.58873 0.26289 0.86712 2.27115 D27 -0.88006 0.03353 0.31572 0.34244 0.66167 -0.21839 D28 -0.89357 0.01615 0.24778 0.13792 0.38219 -0.51138 D29 3.10552 -0.00559 -0.02523 0.21747 0.17674 -3.00092 Item Value Threshold Converged? Maximum Force 0.077945 0.000450 NO RMS Force 0.014071 0.000300 NO Maximum Displacement 0.980217 0.001800 NO RMS Displacement 0.193061 0.001200 NO Predicted change in Energy=-1.040991D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.068808 -0.155757 -0.487673 2 6 0 2.094525 -0.109070 0.395954 3 1 0 3.987414 -0.675074 -0.291219 4 1 0 2.989093 0.326047 -1.444853 5 1 0 2.211526 -0.604933 1.345019 6 6 0 0.771646 0.584461 0.183478 7 1 0 0.609102 1.309820 0.976331 8 1 0 0.779083 1.121751 -0.757496 9 6 0 -0.396133 -0.428484 0.187295 10 1 0 -0.244578 -1.145540 -0.612601 11 1 0 -0.423760 -0.972530 1.122968 12 6 0 -2.837895 -0.356686 -0.148846 13 1 0 -3.748258 -0.244593 0.400595 14 1 0 -2.840944 -1.266599 -0.737276 15 6 0 -1.763141 0.201830 0.073638 16 1 0 -1.828215 1.023712 0.780409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316132 0.000000 3 H 1.073369 2.091793 0.000000 4 H 1.074561 2.092402 1.824763 0.000000 5 H 2.072547 1.077169 2.415776 3.042157 0.000000 6 C 2.505058 1.508688 3.486105 2.763206 2.199339 7 H 3.215801 2.134612 4.118189 3.534727 2.523881 8 H 2.635844 2.139102 3.706668 2.447397 3.074720 9 C 3.540589 2.519710 4.416476 3.833141 2.858556 10 H 3.460318 2.750065 4.270173 3.648950 3.187002 11 H 3.931833 2.759687 4.641860 4.464030 2.670050 12 C 5.919824 4.968591 6.834215 6.008290 5.271614 13 H 6.875267 5.844357 7.778467 7.008795 6.044900 14 H 6.018425 5.194511 6.868431 6.084942 5.504654 15 C 4.877568 3.883572 5.828462 4.990488 4.250324 16 H 5.194229 4.101085 6.152707 5.352101 4.392127 6 7 8 9 10 6 C 0.000000 7 H 1.086822 0.000000 8 H 1.083590 1.752261 0.000000 9 C 1.545891 2.157492 2.162634 0.000000 10 H 2.158554 3.046681 2.491883 1.084883 0.000000 11 H 2.176202 2.509467 3.060879 1.082697 1.753351 12 C 3.744995 3.990620 3.954587 2.465837 2.750029 13 H 4.600435 4.662001 4.868766 3.363935 3.756867 14 H 4.162333 4.634350 4.336960 2.744881 2.602176 15 C 2.565856 2.769482 2.828416 1.509611 2.142981 16 H 2.703433 2.461861 3.028657 2.124034 3.025565 11 12 13 14 15 11 H 0.000000 12 C 2.797288 0.000000 13 H 3.479081 1.069210 0.000000 14 H 3.064272 1.083606 1.778332 0.000000 15 C 2.067403 1.231477 2.060797 1.993872 0.000000 16 H 2.464716 1.946398 2.332257 2.928227 1.085933 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924207 -0.385062 -0.290232 2 6 0 1.926462 0.117618 0.405483 3 1 0 3.821168 -0.739788 0.180675 4 1 0 2.886416 -0.460799 -1.361455 5 1 0 2.001333 0.176744 1.478420 6 6 0 0.631123 0.617876 -0.184415 7 1 0 0.466879 1.648595 0.118612 8 1 0 0.681559 0.597202 -1.266633 9 6 0 -0.565353 -0.238135 0.290419 10 1 0 -0.411642 -1.265220 -0.023338 11 1 0 -0.636006 -0.225771 1.370737 12 6 0 -2.993190 -0.323726 -0.132229 13 1 0 -3.915459 0.063284 0.245732 14 1 0 -3.005722 -1.406530 -0.171992 15 6 0 -1.909498 0.258905 -0.184081 16 1 0 -1.971037 1.327425 -0.000429 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1353542 1.3417906 1.3211279 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9110025006 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.652113399 A.U. after 13 cycles Convg = 0.6531D-08 -V/T = 2.0001 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 -0.000067413 0.000013482 0.000130190 2 6 0.000444281 0.000156411 0.000250556 3 1 -0.000020024 -0.000015315 -0.000001169 4 1 -0.000003970 0.000020827 -0.000012433 5 1 -0.000023453 0.000006962 -0.000016831 6 6 -0.000826300 -0.001138712 0.000524094 7 1 -0.000061611 0.000217987 0.000119087 8 1 -0.000119877 -0.000055986 -0.000309152 9 6 0.006265324 0.000708686 -0.032610827 10 1 0.002354599 -0.002540330 0.001141398 11 1 0.003798124 0.000007377 0.001855184 12 6 -0.112103948 -0.104914078 -0.042386391 13 1 -0.008295133 0.023795709 -0.011927747 14 1 -0.002955674 -0.001236367 0.000924619 15 6 0.107758060 0.077317924 0.088287794 16 1 0.003857014 0.007655425 -0.005968373 ------------------------------------------------------------------- Cartesian Forces: Max 0.112103948 RMS 0.033163148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.154652310 RMS 0.019538450 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 DE= -6.81D-02 DEPred=-1.04D-01 R= 6.55D-01 SS= 1.41D+00 RLast= 1.31D+00 DXNew= 8.4853D-01 3.9285D+00 Trust test= 6.55D-01 RLast= 1.31D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00289 0.00642 0.00741 Eigenvalues --- 0.01104 0.01711 0.03197 0.03197 0.03799 Eigenvalues --- 0.04219 0.05211 0.05436 0.09079 0.09534 Eigenvalues --- 0.12658 0.12912 0.15133 0.15823 0.15999 Eigenvalues --- 0.16000 0.16000 0.17537 0.21948 0.22000 Eigenvalues --- 0.22023 0.22917 0.27974 0.29642 0.31415 Eigenvalues --- 0.35146 0.35228 0.35296 0.35372 0.35404 Eigenvalues --- 0.35418 0.35541 0.36359 0.36646 0.36800 Eigenvalues --- 0.47227 0.62892 RFO step: Lambda=-7.42497685D-02 EMin= 2.30006489D-03 Quartic linear search produced a step of -0.07664. Iteration 1 RMS(Cart)= 0.06771223 RMS(Int)= 0.03298887 Iteration 2 RMS(Cart)= 0.04263315 RMS(Int)= 0.00318568 Iteration 3 RMS(Cart)= 0.00240829 RMS(Int)= 0.00194510 Iteration 4 RMS(Cart)= 0.00000555 RMS(Int)= 0.00194509 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00194509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48713 -0.00015 -0.00001 0.00001 -0.00001 2.48712 R2 2.02837 -0.00001 0.00000 0.00004 0.00003 2.02841 R3 2.03063 0.00002 0.00001 0.00006 0.00007 2.03069 R4 2.03555 -0.00002 0.00001 -0.00021 -0.00019 2.03536 R5 2.85101 0.00025 0.00012 0.00027 0.00039 2.85140 R6 2.05380 0.00024 0.00004 0.00034 0.00038 2.05418 R7 2.04769 0.00024 0.00005 0.00095 0.00100 2.04869 R8 2.92131 -0.00103 0.00026 -0.00258 -0.00233 2.91898 R9 2.05013 0.00117 0.00010 0.00132 0.00141 2.05155 R10 2.04600 0.00150 0.00024 0.00338 0.00362 2.04962 R11 2.85275 0.00955 0.00478 0.01234 0.01712 2.86987 R12 2.02051 0.00343 0.00209 0.00495 0.00704 2.02756 R13 2.04772 0.00054 0.00015 0.00080 0.00096 2.04868 R14 2.32715 0.15465 0.03016 0.30125 0.33141 2.65856 R15 2.05212 0.00168 -0.00012 0.00282 0.00270 2.05481 A1 2.12682 -0.00001 0.00001 0.00003 0.00003 2.12685 A2 2.12612 0.00000 0.00000 -0.00002 -0.00002 2.12610 A3 2.03024 0.00001 0.00000 -0.00001 -0.00001 2.03023 A4 2.08840 0.00000 -0.00005 0.00012 0.00007 2.08847 A5 2.17833 0.00004 0.00003 0.00035 0.00038 2.17871 A6 2.01633 -0.00004 0.00002 -0.00047 -0.00044 2.01589 A7 1.91262 -0.00031 -0.00011 -0.00076 -0.00088 1.91174 A8 1.92220 0.00003 -0.00003 0.00002 -0.00001 1.92219 A9 1.93994 0.00063 0.00039 0.00146 0.00185 1.94179 A10 1.87926 0.00012 -0.00004 0.00032 0.00028 1.87954 A11 1.89921 -0.00013 -0.00006 -0.00063 -0.00069 1.89852 A12 1.90946 -0.00036 -0.00017 -0.00045 -0.00062 1.90884 A13 1.90259 -0.00009 -0.00053 0.00400 0.00351 1.90610 A14 1.92908 -0.00188 -0.00130 -0.01013 -0.01143 1.91765 A15 1.99355 -0.00317 -0.00130 -0.00936 -0.01067 1.98288 A16 1.88455 -0.00071 -0.00066 -0.00262 -0.00332 1.88123 A17 1.92512 0.00310 0.00000 0.01201 0.01202 1.93714 A18 1.82530 0.00292 0.00388 0.00623 0.01000 1.83530 A19 1.94409 0.00271 -0.00014 0.02898 0.02051 1.96461 A20 2.21767 -0.00621 -0.01147 0.00267 -0.01712 2.20055 A21 2.07304 0.00892 -0.00908 0.06123 0.04384 2.11688 A22 2.23259 -0.00001 -0.01149 -0.00058 -0.01587 2.21671 A23 1.89787 0.00513 0.00534 0.04821 0.04966 1.94753 A24 1.99165 0.00378 -0.00762 0.06273 0.05085 2.04250 D1 -0.00281 0.00002 0.00001 0.00012 0.00014 -0.00267 D2 -3.12687 0.00002 0.00010 -0.00015 -0.00005 -3.12691 D3 3.14129 0.00001 0.00001 0.00021 0.00022 3.14151 D4 0.01723 0.00001 0.00009 -0.00005 0.00004 0.01727 D5 -2.16461 0.00004 0.00005 0.00005 0.00009 -2.16451 D6 -0.10038 0.00001 -0.00009 -0.00001 -0.00010 -0.10048 D7 2.01873 0.00000 -0.00006 0.00041 0.00035 2.01908 D8 0.99387 0.00004 0.00013 -0.00022 -0.00009 0.99378 D9 3.05810 0.00001 0.00000 -0.00027 -0.00028 3.05782 D10 -1.10598 0.00000 0.00003 0.00015 0.00017 -1.10581 D11 -1.04833 0.00102 0.00037 0.00360 0.00398 -1.04436 D12 1.02036 -0.00102 -0.00149 -0.00319 -0.00470 1.01565 D13 3.07280 -0.00069 0.00169 -0.00851 -0.00679 3.06601 D14 3.12709 0.00109 0.00030 0.00405 0.00436 3.13144 D15 -1.08741 -0.00095 -0.00156 -0.00274 -0.00432 -1.09173 D16 0.96504 -0.00062 0.00162 -0.00806 -0.00641 0.95863 D17 1.07821 0.00123 0.00048 0.00428 0.00476 1.08297 D18 -3.13629 -0.00081 -0.00138 -0.00251 -0.00392 -3.14021 D19 -1.08384 -0.00049 0.00180 -0.00783 -0.00600 -1.08985 D20 2.93321 -0.00888 0.01079 -0.11409 -0.10383 2.82938 D21 -0.83310 0.00823 -0.00964 0.10289 0.09380 -0.73930 D22 0.78331 -0.00884 0.01243 -0.12184 -0.10991 0.67340 D23 -2.98300 0.00827 -0.00800 0.09514 0.08771 -2.89528 D24 -1.23892 -0.01104 0.01105 -0.12776 -0.11729 -1.35621 D25 1.27795 0.00608 -0.00938 0.08922 0.08034 1.35829 D26 2.27115 0.03075 -0.06646 0.51952 0.45317 2.72432 D27 -0.21839 0.01259 -0.05071 0.29874 0.24827 0.02988 D28 -0.51138 0.01044 -0.02929 0.17899 0.14945 -0.36192 D29 -3.00092 -0.00771 -0.01355 -0.04180 -0.05545 -3.05637 Item Value Threshold Converged? Maximum Force 0.154652 0.000450 NO RMS Force 0.019538 0.000300 NO Maximum Displacement 0.515428 0.001800 NO RMS Displacement 0.108200 0.001200 NO Predicted change in Energy=-5.695458D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.085629 -0.137985 -0.521168 2 6 0 2.134719 -0.104630 0.388144 3 1 0 4.014049 -0.649292 -0.351575 4 1 0 2.975986 0.347378 -1.473617 5 1 0 2.281524 -0.603390 1.331415 6 6 0 0.799820 0.577037 0.214548 7 1 0 0.652497 1.297066 1.015470 8 1 0 0.776866 1.119070 -0.724063 9 6 0 -0.358631 -0.444259 0.244793 10 1 0 -0.223922 -1.161173 -0.559250 11 1 0 -0.344178 -0.990558 1.181666 12 6 0 -2.946005 -0.435963 -0.159080 13 1 0 -3.928154 -0.113081 0.127842 14 1 0 -2.960385 -1.363577 -0.719993 15 6 0 -1.734747 0.194747 0.178991 16 1 0 -1.796797 1.076963 0.811602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316127 0.000000 3 H 1.073388 2.091823 0.000000 4 H 1.074597 2.092414 1.824802 0.000000 5 H 2.072498 1.077067 2.415824 3.042111 0.000000 6 C 2.505485 1.508894 3.486495 2.763756 2.199147 7 H 3.215705 2.134308 4.117907 3.534978 2.522951 8 H 2.636615 2.139675 3.707453 2.448156 3.075037 9 C 3.541670 2.520455 4.417921 3.833966 2.859456 10 H 3.464317 2.752640 4.273821 3.653930 3.187945 11 H 3.923022 2.749450 4.632649 4.456915 2.658315 12 C 6.049835 5.120839 6.965983 6.116504 5.438444 13 H 7.043790 6.068463 7.974707 7.102383 6.344217 14 H 6.172186 5.364047 7.020588 6.223811 5.680120 15 C 4.882311 3.886662 5.834601 4.994539 4.253886 16 H 5.204849 4.127020 6.172428 5.341721 4.441452 6 7 8 9 10 6 C 0.000000 7 H 1.087024 0.000000 8 H 1.084121 1.753034 0.000000 9 C 1.544658 2.156046 2.161489 0.000000 10 H 2.160598 3.048080 2.495646 1.085632 0.000000 11 H 2.168272 2.500841 3.055990 1.084612 1.753385 12 C 3.898329 4.163192 4.073955 2.618719 2.845312 13 H 4.778861 4.874295 4.937727 3.586760 3.910489 14 H 4.333416 4.810797 4.486714 2.923197 2.748642 15 C 2.563482 2.759300 2.824550 1.518669 2.160119 16 H 2.710870 2.467599 2.997296 2.168804 3.059808 11 12 13 14 15 11 H 0.000000 12 C 2.979040 0.000000 13 H 3.837368 1.072936 0.000000 14 H 3.255762 1.084112 1.794197 0.000000 15 C 2.084224 1.406852 2.215492 2.176864 0.000000 16 H 2.553760 2.133506 2.535038 3.107404 1.087360 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.937901 -0.423625 -0.305985 2 6 0 1.961340 0.122888 0.386721 3 1 0 3.840213 -0.768741 0.161871 4 1 0 2.876559 -0.546714 -1.371745 5 1 0 2.059567 0.229185 1.454020 6 6 0 0.659745 0.613577 -0.197945 7 1 0 0.515637 1.659105 0.062297 8 1 0 0.686744 0.544006 -1.279495 9 6 0 -0.537637 -0.201829 0.338113 10 1 0 -0.405912 -1.246308 0.072957 11 1 0 -0.573238 -0.136644 1.420179 12 6 0 -3.109046 -0.380277 -0.124166 13 1 0 -4.086400 0.062205 -0.110685 14 1 0 -3.141871 -1.462889 -0.077548 15 6 0 -1.885377 0.313801 -0.135257 16 1 0 -1.932855 1.399576 -0.100730 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3459794 1.2982468 1.2751095 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.0562024552 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.672701548 A.U. after 14 cycles Convg = 0.3027D-08 -V/T = 2.0030 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 -0.000241409 0.000172505 -0.000011524 2 6 0.000187797 -0.000345734 0.000266118 3 1 -0.000052756 0.000047758 0.000059661 4 1 -0.000011230 -0.000043084 -0.000009191 5 1 -0.000073316 -0.000000807 -0.000002256 6 6 -0.000995405 0.001155059 -0.000677257 7 1 0.000131717 0.000213558 0.000014513 8 1 0.000080018 -0.000002796 0.000055029 9 6 -0.006804340 -0.003331367 -0.017346745 10 1 0.000131011 -0.000351943 0.001482129 11 1 0.004256801 -0.000903098 0.001240795 12 6 0.079826778 0.021721255 0.007678130 13 1 0.005094104 0.014103804 -0.001456229 14 1 0.005956821 0.003902463 0.004383333 15 6 -0.083771399 -0.036003313 0.014113239 16 1 -0.003715190 -0.000334260 -0.009789747 ------------------------------------------------------------------- Cartesian Forces: Max 0.083771399 RMS 0.018375212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.098601841 RMS 0.012542680 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 DE= -2.06D-02 DEPred=-5.70D-02 R= 3.61D-01 Trust test= 3.61D-01 RLast= 6.86D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00241 0.00419 0.00642 Eigenvalues --- 0.01141 0.01711 0.03197 0.03197 0.03853 Eigenvalues --- 0.04210 0.05262 0.05436 0.09093 0.09401 Eigenvalues --- 0.12669 0.12859 0.15128 0.15861 0.15999 Eigenvalues --- 0.16000 0.16000 0.17661 0.21951 0.21985 Eigenvalues --- 0.22000 0.22685 0.27974 0.29619 0.31415 Eigenvalues --- 0.35146 0.35215 0.35270 0.35372 0.35395 Eigenvalues --- 0.35405 0.35544 0.36359 0.36646 0.36800 Eigenvalues --- 0.62891 0.70187 RFO step: Lambda=-1.41531488D-02 EMin= 2.30002954D-03 Quartic linear search produced a step of -0.30825. Iteration 1 RMS(Cart)= 0.08901059 RMS(Int)= 0.00921488 Iteration 2 RMS(Cart)= 0.01163213 RMS(Int)= 0.00254623 Iteration 3 RMS(Cart)= 0.00018123 RMS(Int)= 0.00253936 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00253936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48712 -0.00025 0.00000 -0.00018 -0.00018 2.48694 R2 2.02841 -0.00006 -0.00001 -0.00005 -0.00006 2.02835 R3 2.03069 -0.00001 -0.00002 0.00001 -0.00001 2.03069 R4 2.03536 -0.00001 0.00006 -0.00025 -0.00019 2.03517 R5 2.85140 -0.00006 -0.00012 -0.00025 -0.00037 2.85103 R6 2.05418 0.00013 -0.00012 0.00035 0.00023 2.05441 R7 2.04869 -0.00005 -0.00031 0.00062 0.00031 2.04900 R8 2.91898 0.00007 0.00072 -0.00241 -0.00169 2.91729 R9 2.05155 -0.00085 -0.00044 -0.00108 -0.00151 2.05003 R10 2.04962 0.00158 -0.00112 0.00482 0.00370 2.05332 R11 2.86987 -0.00229 -0.00528 -0.00911 -0.01438 2.85549 R12 2.02756 -0.00081 -0.00217 -0.00291 -0.00509 2.02247 R13 2.04868 -0.00569 -0.00029 -0.00983 -0.01012 2.03856 R14 2.65856 -0.09860 -0.10216 -0.06759 -0.16975 2.48882 R15 2.05481 -0.00575 -0.00083 -0.00803 -0.00886 2.04595 A1 2.12685 -0.00008 -0.00001 -0.00022 -0.00023 2.12662 A2 2.12610 0.00005 0.00001 0.00014 0.00015 2.12625 A3 2.03023 0.00004 0.00000 0.00009 0.00009 2.03032 A4 2.08847 0.00021 -0.00002 0.00101 0.00099 2.08946 A5 2.17871 -0.00028 -0.00012 -0.00036 -0.00048 2.17823 A6 2.01589 0.00007 0.00014 -0.00065 -0.00051 2.01537 A7 1.91174 -0.00004 0.00027 -0.00080 -0.00053 1.91121 A8 1.92219 0.00016 0.00000 -0.00064 -0.00063 1.92156 A9 1.94179 -0.00042 -0.00057 -0.00058 -0.00116 1.94063 A10 1.87954 -0.00011 -0.00009 -0.00064 -0.00073 1.87882 A11 1.89852 0.00027 0.00021 0.00085 0.00107 1.89958 A12 1.90884 0.00016 0.00019 0.00182 0.00201 1.91086 A13 1.90610 0.00132 -0.00108 -0.00119 -0.00235 1.90376 A14 1.91765 -0.00129 0.00352 -0.01270 -0.00908 1.90857 A15 1.98288 -0.00474 0.00329 -0.01858 -0.01529 1.96759 A16 1.88123 -0.00096 0.00102 -0.00511 -0.00420 1.87703 A17 1.93714 0.00144 -0.00370 0.00435 0.00052 1.93767 A18 1.83530 0.00439 -0.00308 0.03443 0.03136 1.86667 A19 1.96461 0.01232 -0.00632 0.04486 0.04145 2.00606 A20 2.20055 -0.01249 0.00528 -0.07571 -0.06751 2.13304 A21 2.11688 0.00037 -0.01351 0.03768 0.02709 2.14397 A22 2.21671 -0.00823 0.00489 -0.01236 -0.01910 2.19762 A23 1.94753 0.01148 -0.01531 0.06457 0.03750 1.98502 A24 2.04250 -0.00036 -0.01568 0.07938 0.05214 2.09464 D1 -0.00267 -0.00003 -0.00004 -0.00028 -0.00032 -0.00299 D2 -3.12691 -0.00005 0.00001 -0.00039 -0.00037 -3.12729 D3 3.14151 -0.00003 -0.00007 -0.00076 -0.00083 3.14069 D4 0.01727 -0.00005 -0.00001 -0.00087 -0.00088 0.01639 D5 -2.16451 0.00006 -0.00003 0.00139 0.00136 -2.16315 D6 -0.10048 -0.00001 0.00003 -0.00026 -0.00023 -0.10071 D7 2.01908 0.00002 -0.00011 0.00122 0.00111 2.02019 D8 0.99378 0.00004 0.00003 0.00127 0.00130 0.99508 D9 3.05782 -0.00003 0.00009 -0.00038 -0.00029 3.05753 D10 -1.10581 0.00000 -0.00005 0.00110 0.00105 -1.10476 D11 -1.04436 0.00007 -0.00123 -0.00115 -0.00236 -1.04672 D12 1.01565 -0.00106 0.00145 -0.01553 -0.01407 1.00158 D13 3.06601 0.00059 0.00209 0.00750 0.00958 3.07559 D14 3.13144 0.00021 -0.00134 -0.00035 -0.00168 3.12976 D15 -1.09173 -0.00092 0.00133 -0.01473 -0.01339 -1.10512 D16 0.95863 0.00073 0.00198 0.00830 0.01026 0.96889 D17 1.08297 0.00010 -0.00147 -0.00110 -0.00256 1.08041 D18 -3.14021 -0.00103 0.00121 -0.01548 -0.01427 3.12871 D19 -1.08985 0.00063 0.00185 0.00755 0.00938 -1.08046 D20 2.82938 -0.00487 0.03201 -0.23383 -0.20142 2.62796 D21 -0.73930 0.00349 -0.02891 0.13745 0.10825 -0.63105 D22 0.67340 -0.00419 0.03388 -0.22171 -0.18745 0.48595 D23 -2.89528 0.00417 -0.02704 0.14957 0.12222 -2.77306 D24 -1.35621 -0.00623 0.03615 -0.23716 -0.20074 -1.55696 D25 1.35829 0.00212 -0.02476 0.13412 0.10893 1.46722 D26 2.72432 0.01246 -0.13969 0.40279 0.26416 2.98848 D27 0.02988 0.00139 -0.07653 0.01874 -0.05882 -0.02894 D28 -0.36192 0.00747 -0.04607 0.23630 0.19126 -0.17067 D29 -3.05637 -0.00361 0.01709 -0.14775 -0.13172 3.09509 Item Value Threshold Converged? Maximum Force 0.098602 0.000450 NO RMS Force 0.012543 0.000300 NO Maximum Displacement 0.369046 0.001800 NO RMS Displacement 0.098146 0.001200 NO Predicted change in Energy=-1.896824D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.032460 -0.126957 -0.563237 2 6 0 2.113363 -0.100696 0.378311 3 1 0 3.975585 -0.619120 -0.420472 4 1 0 2.880595 0.344878 -1.516682 5 1 0 2.301157 -0.585697 1.321372 6 6 0 0.761147 0.554705 0.243655 7 1 0 0.629284 1.281990 1.040873 8 1 0 0.696692 1.085576 -0.699581 9 6 0 -0.374794 -0.487382 0.326684 10 1 0 -0.253755 -1.208441 -0.474740 11 1 0 -0.300384 -1.027009 1.266845 12 6 0 -2.840415 -0.417689 -0.191377 13 1 0 -3.808038 0.022506 -0.067449 14 1 0 -2.828800 -1.341046 -0.749045 15 6 0 -1.748208 0.141478 0.287136 16 1 0 -1.807618 1.091258 0.803432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316032 0.000000 3 H 1.073355 2.091575 0.000000 4 H 1.074592 2.092409 1.824821 0.000000 5 H 2.072920 1.076966 2.416371 3.042411 0.000000 6 C 2.504915 1.508698 3.485906 2.763127 2.198549 7 H 3.214585 2.133846 4.116731 3.533789 2.522319 8 H 2.635269 2.139170 3.706080 2.446573 3.074364 9 C 3.539950 2.518554 4.416039 3.832520 2.856533 10 H 3.460730 2.749189 4.270546 3.650012 3.184557 11 H 3.907320 2.733812 4.614903 4.443954 2.639270 12 C 5.891814 4.996493 6.822823 5.921815 5.362126 13 H 6.860070 5.939433 7.817998 6.851424 6.294521 14 H 5.988565 5.218656 6.850460 6.002399 5.583336 15 C 4.863125 3.870232 5.817304 4.972016 4.242144 16 H 5.174764 4.120142 6.153760 5.283876 4.467938 6 7 8 9 10 6 C 0.000000 7 H 1.087147 0.000000 8 H 1.084285 1.752799 0.000000 9 C 1.543762 2.156135 2.162290 0.000000 10 H 2.157499 3.046159 2.493274 1.084831 0.000000 11 H 2.162311 2.499365 3.053524 1.086571 1.751631 12 C 3.755803 4.055387 3.876751 2.520423 2.719631 13 H 4.610583 4.743891 4.671434 3.493206 3.783391 14 H 4.179360 4.694941 4.280191 2.812131 2.593007 15 C 2.543524 2.742509 2.800440 1.511058 2.153167 16 H 2.683243 2.455860 2.920727 2.184577 3.055622 11 12 13 14 15 11 H 0.000000 12 C 2.991562 0.000000 13 H 3.896853 1.070245 0.000000 14 H 3.248895 1.078757 1.811838 0.000000 15 C 2.102710 1.317026 2.093510 2.106948 0.000000 16 H 2.640750 2.081643 2.429474 3.060899 1.082669 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895446 -0.468322 -0.288082 2 6 0 1.942799 0.181648 0.345909 3 1 0 3.813515 -0.741758 0.196141 4 1 0 2.797608 -0.752813 -1.319703 5 1 0 2.076421 0.449323 1.380487 6 6 0 0.621976 0.583008 -0.262783 7 1 0 0.486991 1.656967 -0.161395 8 1 0 0.613229 0.349097 -1.321500 9 6 0 -0.554241 -0.135104 0.432941 10 1 0 -0.429673 -1.207208 0.323700 11 1 0 -0.535762 0.090210 1.495734 12 6 0 -2.994070 -0.423270 -0.129844 13 1 0 -3.948681 -0.010512 -0.382376 14 1 0 -2.995564 -1.483127 0.071196 15 6 0 -1.900838 0.310003 -0.088453 16 1 0 -1.944515 1.362040 -0.340410 --------------------------------------------------------------------- Rotational constants (GHZ): 14.7146032 1.3453625 1.3225662 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4175285760 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689749679 A.U. after 13 cycles Convg = 0.9240D-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 0.000017652 -0.000048455 0.000004007 2 6 0.000450013 0.000358071 0.000028847 3 1 -0.000001595 -0.000020004 -0.000017637 4 1 0.000002223 0.000015425 0.000015901 5 1 -0.000005006 -0.000047492 0.000036058 6 6 0.001333398 0.000714554 -0.000440439 7 1 0.000063858 0.000035503 0.000058952 8 1 -0.000093627 -0.000075552 -0.000023637 9 6 -0.002148532 -0.001735105 -0.005060319 10 1 -0.000979446 -0.000300546 0.000719854 11 1 0.003083440 -0.000321330 0.000530531 12 6 0.002198181 -0.001522629 -0.006253498 13 1 -0.001089709 0.004330062 -0.001514993 14 1 0.002359317 0.000353964 0.004730998 15 6 -0.002012831 0.001797952 0.008417793 16 1 -0.003177336 -0.003534416 -0.001232417 ------------------------------------------------------------------- Cartesian Forces: Max 0.008417793 RMS 0.002265464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004988495 RMS 0.001584821 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= -1.70D-02 DEPred=-1.90D-02 R= 8.99D-01 SS= 1.41D+00 RLast= 5.70D-01 DXNew= 1.4270D+00 1.7094D+00 Trust test= 8.99D-01 RLast= 5.70D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00230 0.00237 0.00335 0.00642 Eigenvalues --- 0.01637 0.01713 0.03197 0.03197 0.03939 Eigenvalues --- 0.04213 0.05303 0.05430 0.09090 0.09192 Eigenvalues --- 0.12658 0.12676 0.14866 0.15971 0.15999 Eigenvalues --- 0.16000 0.16000 0.17780 0.21935 0.21968 Eigenvalues --- 0.21999 0.22414 0.27975 0.29585 0.31415 Eigenvalues --- 0.35093 0.35146 0.35245 0.35368 0.35377 Eigenvalues --- 0.35405 0.35544 0.36359 0.36646 0.36800 Eigenvalues --- 0.49761 0.62891 RFO step: Lambda=-4.43963353D-03 EMin= 2.25399326D-03 Quartic linear search produced a step of 0.12699. Iteration 1 RMS(Cart)= 0.06956169 RMS(Int)= 0.04494875 Iteration 2 RMS(Cart)= 0.03657341 RMS(Int)= 0.01133690 Iteration 3 RMS(Cart)= 0.01161701 RMS(Int)= 0.00305459 Iteration 4 RMS(Cart)= 0.00033264 RMS(Int)= 0.00303355 Iteration 5 RMS(Cart)= 0.00000200 RMS(Int)= 0.00303355 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00303355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48694 0.00001 -0.00002 0.00008 0.00005 2.48700 R2 2.02835 0.00001 -0.00001 0.00004 0.00003 2.02838 R3 2.03069 -0.00001 0.00000 -0.00002 -0.00002 2.03067 R4 2.03517 0.00005 -0.00002 0.00013 0.00011 2.03528 R5 2.85103 0.00031 -0.00005 0.00107 0.00102 2.85205 R6 2.05441 0.00006 0.00003 0.00014 0.00017 2.05458 R7 2.04900 -0.00001 0.00004 0.00008 0.00012 2.04912 R8 2.91729 0.00195 -0.00022 0.00767 0.00746 2.92474 R9 2.05003 -0.00044 -0.00019 -0.00137 -0.00156 2.04847 R10 2.05332 0.00083 0.00047 0.00237 0.00284 2.05616 R11 2.85549 0.00205 -0.00183 0.00784 0.00602 2.86150 R12 2.02247 0.00259 -0.00065 0.00847 0.00783 2.03030 R13 2.03856 -0.00272 -0.00129 -0.00723 -0.00851 2.03004 R14 2.48882 -0.00311 -0.02156 0.01066 -0.01090 2.47792 R15 2.04595 -0.00351 -0.00113 -0.00985 -0.01098 2.03497 A1 2.12662 0.00002 -0.00003 0.00020 0.00017 2.12678 A2 2.12625 -0.00002 0.00002 -0.00014 -0.00012 2.12612 A3 2.03032 0.00000 0.00001 -0.00005 -0.00004 2.03028 A4 2.08946 -0.00002 0.00013 -0.00014 -0.00002 2.08945 A5 2.17823 0.00004 -0.00006 0.00039 0.00033 2.17856 A6 2.01537 -0.00003 -0.00007 -0.00027 -0.00034 2.01503 A7 1.91121 -0.00030 -0.00007 -0.00134 -0.00140 1.90981 A8 1.92156 -0.00014 -0.00008 -0.00064 -0.00072 1.92083 A9 1.94063 0.00076 -0.00015 0.00430 0.00415 1.94478 A10 1.87882 0.00013 -0.00009 -0.00028 -0.00037 1.87844 A11 1.89958 -0.00014 0.00014 -0.00044 -0.00030 1.89928 A12 1.91086 -0.00033 0.00026 -0.00175 -0.00150 1.90936 A13 1.90376 0.00078 -0.00030 -0.00143 -0.00186 1.90190 A14 1.90857 -0.00153 -0.00115 -0.00803 -0.00926 1.89931 A15 1.96759 -0.00069 -0.00194 -0.00176 -0.00377 1.96382 A16 1.87703 -0.00030 -0.00053 -0.00385 -0.00436 1.87267 A17 1.93767 -0.00081 0.00007 -0.01460 -0.01457 1.92309 A18 1.86667 0.00255 0.00398 0.03000 0.03404 1.90071 A19 2.00606 0.00331 0.00526 0.02155 0.01227 2.01833 A20 2.13304 -0.00091 -0.00857 -0.00297 -0.02549 2.10754 A21 2.14397 -0.00239 0.00344 -0.01397 -0.02448 2.11950 A22 2.19762 -0.00294 -0.00243 -0.01954 -0.02400 2.17362 A23 1.98502 0.00499 0.00476 0.02952 0.03226 2.01728 A24 2.09464 -0.00182 0.00662 -0.00883 -0.00425 2.09038 D1 -0.00299 0.00000 -0.00004 -0.00022 -0.00026 -0.00326 D2 -3.12729 0.00004 -0.00005 0.00173 0.00168 -3.12561 D3 3.14069 0.00000 -0.00011 -0.00039 -0.00050 3.14019 D4 0.01639 0.00003 -0.00011 0.00156 0.00145 0.01784 D5 -2.16315 0.00006 0.00017 0.00008 0.00026 -2.16290 D6 -0.10071 -0.00005 -0.00003 -0.00145 -0.00148 -0.10218 D7 2.02019 -0.00005 0.00014 -0.00123 -0.00109 2.01910 D8 0.99508 0.00010 0.00016 0.00196 0.00212 0.99720 D9 3.05753 -0.00002 -0.00004 0.00043 0.00039 3.05791 D10 -1.10476 -0.00002 0.00013 0.00064 0.00078 -1.10399 D11 -1.04672 -0.00009 -0.00030 -0.00273 -0.00304 -1.04976 D12 1.00158 -0.00088 -0.00179 -0.01278 -0.01453 0.98705 D13 3.07559 0.00085 0.00122 0.01837 0.01956 3.09516 D14 3.12976 -0.00011 -0.00021 -0.00348 -0.00370 3.12606 D15 -1.10512 -0.00090 -0.00170 -0.01352 -0.01519 -1.12032 D16 0.96889 0.00084 0.00130 0.01762 0.01890 0.98779 D17 1.08041 0.00000 -0.00033 -0.00190 -0.00223 1.07818 D18 3.12871 -0.00078 -0.00181 -0.01194 -0.01373 3.11499 D19 -1.08046 0.00095 0.00119 0.01920 0.02037 -1.06009 D20 2.62796 -0.00178 -0.02558 -0.11795 -0.14364 2.48431 D21 -0.63105 0.00046 0.01375 -0.10675 -0.09288 -0.72393 D22 0.48595 -0.00170 -0.02381 -0.10393 -0.12792 0.35803 D23 -2.77306 0.00055 0.01552 -0.09273 -0.07716 -2.85022 D24 -1.55696 -0.00240 -0.02549 -0.10906 -0.13461 -1.69157 D25 1.46722 -0.00015 0.01383 -0.09786 -0.08384 1.38337 D26 2.98848 0.00427 0.03355 0.12359 0.15880 -3.13590 D27 -0.02894 0.00149 -0.00747 0.10948 0.10390 0.07496 D28 -0.17067 0.00444 0.02429 0.45867 0.48107 0.31040 D29 3.09509 0.00166 -0.01673 0.44456 0.42616 -2.76193 Item Value Threshold Converged? Maximum Force 0.004988 0.000450 NO RMS Force 0.001585 0.000300 NO Maximum Displacement 0.415631 0.001800 NO RMS Displacement 0.085803 0.001200 NO Predicted change in Energy=-3.898323D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.017247 -0.119138 -0.588470 2 6 0 2.114655 -0.100818 0.369136 3 1 0 3.964113 -0.609415 -0.465186 4 1 0 2.847262 0.357544 -1.536421 5 1 0 2.320143 -0.590890 1.305931 6 6 0 0.757133 0.549852 0.261582 7 1 0 0.638021 1.272782 1.064866 8 1 0 0.675032 1.085879 -0.677432 9 6 0 -0.380147 -0.495478 0.357908 10 1 0 -0.272834 -1.208565 -0.451449 11 1 0 -0.272985 -1.045908 1.290351 12 6 0 -2.793961 -0.379039 -0.293077 13 1 0 -3.742069 0.126300 -0.287391 14 1 0 -2.821727 -1.416363 -0.570936 15 6 0 -1.754961 0.137905 0.317376 16 1 0 -1.866651 1.043705 0.888935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316062 0.000000 3 H 1.073371 2.091711 0.000000 4 H 1.074584 2.092357 1.824804 0.000000 5 H 2.072984 1.077024 2.416575 3.042424 0.000000 6 C 2.505644 1.509240 3.486662 2.763772 2.198854 7 H 3.214293 2.133369 4.116626 3.533426 2.522086 8 H 2.635518 2.139175 3.706363 2.446818 3.074358 9 C 3.546766 2.525851 4.423015 3.838268 2.863463 10 H 3.468466 2.756913 4.279122 3.655798 3.192716 11 H 3.900576 2.728123 4.607106 4.438046 2.632793 12 C 5.824512 4.960891 6.764189 5.823389 5.362440 13 H 6.770469 5.897782 7.743263 6.710651 6.308998 14 H 5.981364 5.194445 6.834469 6.018002 5.535600 15 C 4.864216 3.877319 5.820541 4.966414 4.256155 16 H 5.233296 4.175036 6.210012 5.345479 4.513871 6 7 8 9 10 6 C 0.000000 7 H 1.087235 0.000000 8 H 1.084349 1.752685 0.000000 9 C 1.547708 2.159444 2.164721 0.000000 10 H 2.158998 3.047285 2.492787 1.084005 0.000000 11 H 2.160083 2.501420 3.052117 1.088075 1.749378 12 C 3.712243 4.043639 3.785184 2.502765 2.658811 13 H 4.552317 4.725274 4.536927 3.479301 3.720803 14 H 4.167412 4.677307 4.301148 2.769854 2.560139 15 C 2.546258 2.751918 2.791624 1.514242 2.144942 16 H 2.742573 2.521272 2.985872 2.204715 3.067508 11 12 13 14 15 11 H 0.000000 12 C 3.050783 0.000000 13 H 3.987216 1.074388 0.000000 14 H 3.177689 1.074252 1.818581 0.000000 15 C 2.131748 1.311260 2.077132 2.083947 0.000000 16 H 2.658457 2.069119 2.396366 3.015846 1.076860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.877856 -0.511264 -0.263031 2 6 0 1.943947 0.214703 0.313860 3 1 0 3.802729 -0.740966 0.230904 4 1 0 2.756909 -0.905298 -1.255422 5 1 0 2.100286 0.591626 1.310589 6 6 0 0.613799 0.561185 -0.309407 7 1 0 0.491680 1.641444 -0.323789 8 1 0 0.582338 0.213480 -1.336016 9 6 0 -0.560942 -0.063617 0.481165 10 1 0 -0.450065 -1.141935 0.483595 11 1 0 -0.504712 0.269700 1.515402 12 6 0 -2.945549 -0.481634 -0.153456 13 1 0 -3.875596 -0.145410 -0.573309 14 1 0 -2.998910 -1.377559 0.436872 15 6 0 -1.911258 0.321512 -0.085627 16 1 0 -2.011773 1.349606 -0.389845 --------------------------------------------------------------------- Rotational constants (GHZ): 14.0367164 1.3593111 1.3363198 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.6006327289 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685488777 A.U. after 13 cycles Convg = 0.3946D-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 -0.000120505 0.000081239 -0.000060261 2 6 -0.000388359 -0.000573810 0.000076829 3 1 0.000021219 0.000090691 0.000064456 4 1 -0.000025663 -0.000049923 -0.000011838 5 1 0.000048649 0.000012744 0.000001237 6 6 -0.000094470 0.001609060 -0.000893872 7 1 -0.000134051 -0.000092533 -0.000055654 8 1 -0.000195158 -0.000048189 0.000072268 9 6 -0.001833053 -0.004563785 0.005215647 10 1 -0.000812499 0.000308682 0.000452714 11 1 0.001813156 0.000454788 0.000549207 12 6 -0.014792383 -0.007870737 0.018253939 13 1 -0.000381766 -0.000591930 -0.000724476 14 1 0.005093008 0.003617598 -0.017460128 15 6 0.009188771 0.001688744 0.002857527 16 1 0.002613104 0.005927360 -0.008337595 ------------------------------------------------------------------- Cartesian Forces: Max 0.018253939 RMS 0.005053773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017140751 RMS 0.003133374 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 DE= 4.26D-03 DEPred=-3.90D-03 R=-1.09D+00 Trust test=-1.09D+00 RLast= 7.30D-01 DXMaxT set to 7.14D-01 ITU= -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00230 0.00387 0.00642 0.01456 Eigenvalues --- 0.01713 0.03197 0.03197 0.03899 0.04075 Eigenvalues --- 0.04190 0.05334 0.05426 0.08876 0.09128 Eigenvalues --- 0.11688 0.12690 0.14231 0.15998 0.16000 Eigenvalues --- 0.16000 0.16048 0.17465 0.21896 0.21998 Eigenvalues --- 0.22050 0.22344 0.27867 0.29448 0.31412 Eigenvalues --- 0.34374 0.35146 0.35239 0.35359 0.35384 Eigenvalues --- 0.35405 0.35511 0.36359 0.36646 0.36800 Eigenvalues --- 0.50268 0.62892 RFO step: Lambda=-3.42330711D-03 EMin= 2.07040587D-03 Quartic linear search produced a step of -0.72515. Iteration 1 RMS(Cart)= 0.09450757 RMS(Int)= 0.03140661 Iteration 2 RMS(Cart)= 0.03563342 RMS(Int)= 0.00341512 Iteration 3 RMS(Cart)= 0.00227563 RMS(Int)= 0.00227284 Iteration 4 RMS(Cart)= 0.00000763 RMS(Int)= 0.00227283 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00227283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48700 -0.00008 -0.00004 0.00015 0.00011 2.48711 R2 2.02838 -0.00002 -0.00002 0.00007 0.00005 2.02843 R3 2.03067 -0.00001 0.00001 -0.00003 -0.00002 2.03065 R4 2.03528 0.00000 -0.00008 0.00011 0.00003 2.03531 R5 2.85205 -0.00022 -0.00074 0.00131 0.00057 2.85262 R6 2.05458 -0.00009 -0.00012 0.00012 0.00000 2.05457 R7 2.04912 -0.00007 -0.00009 0.00029 0.00020 2.04933 R8 2.92474 0.00009 -0.00541 0.01143 0.00602 2.93077 R9 2.04847 -0.00062 0.00113 -0.00289 -0.00176 2.04672 R10 2.05616 0.00042 -0.00206 0.00452 0.00246 2.05862 R11 2.86150 -0.00026 -0.00436 0.00367 -0.00069 2.86081 R12 2.03030 0.00005 -0.00568 0.01052 0.00484 2.03514 R13 2.03004 0.00089 0.00617 -0.01144 -0.00527 2.02477 R14 2.47792 0.00987 0.00790 0.00896 0.01686 2.49478 R15 2.03497 0.00029 0.00796 -0.01533 -0.00737 2.02760 A1 2.12678 -0.00004 -0.00012 0.00027 0.00015 2.12694 A2 2.12612 0.00001 0.00009 -0.00021 -0.00012 2.12600 A3 2.03028 0.00002 0.00003 -0.00006 -0.00003 2.03025 A4 2.08945 0.00008 0.00001 0.00005 0.00006 2.08951 A5 2.17856 -0.00023 -0.00024 0.00046 0.00022 2.17878 A6 2.01503 0.00016 0.00025 -0.00054 -0.00029 2.01474 A7 1.90981 0.00031 0.00102 -0.00144 -0.00042 1.90939 A8 1.92083 0.00033 0.00052 -0.00104 -0.00051 1.92032 A9 1.94478 -0.00071 -0.00301 0.00556 0.00255 1.94734 A10 1.87844 -0.00008 0.00027 -0.00031 -0.00004 1.87840 A11 1.89928 0.00011 0.00022 -0.00067 -0.00045 1.89883 A12 1.90936 0.00006 0.00109 -0.00230 -0.00122 1.90814 A13 1.90190 0.00090 0.00135 -0.00117 0.00016 1.90206 A14 1.89931 -0.00018 0.00672 -0.01237 -0.00563 1.89368 A15 1.96382 -0.00273 0.00274 -0.00724 -0.00451 1.95930 A16 1.87267 -0.00016 0.00316 -0.00437 -0.00117 1.87151 A17 1.92309 0.00010 0.01057 -0.02621 -0.01564 1.90745 A18 1.90071 0.00219 -0.02468 0.05158 0.02690 1.92761 A19 2.01833 -0.00104 -0.00890 0.03362 0.01435 2.03268 A20 2.10754 0.00100 0.01849 0.00030 0.00845 2.11599 A21 2.11950 0.00424 0.01775 0.00465 0.01206 2.13156 A22 2.17362 0.00096 0.01740 -0.02922 -0.01493 2.15869 A23 2.01728 -0.00084 -0.02339 0.03400 0.00751 2.02479 A24 2.09038 0.00001 0.00308 0.00610 0.00605 2.09643 D1 -0.00326 -0.00006 0.00019 -0.00060 -0.00041 -0.00367 D2 -3.12561 -0.00013 -0.00122 0.00138 0.00016 -3.12545 D3 3.14019 -0.00001 0.00036 -0.00064 -0.00028 3.13991 D4 0.01784 -0.00008 -0.00105 0.00134 0.00029 0.01812 D5 -2.16290 -0.00011 -0.00018 0.00024 0.00005 -2.16285 D6 -0.10218 0.00018 0.00107 -0.00162 -0.00055 -0.10274 D7 2.01910 0.00000 0.00079 -0.00153 -0.00074 2.01836 D8 0.99720 -0.00018 -0.00154 0.00214 0.00060 0.99780 D9 3.05791 0.00011 -0.00028 0.00028 -0.00001 3.05791 D10 -1.10399 -0.00006 -0.00056 0.00037 -0.00019 -1.10418 D11 -1.04976 -0.00040 0.00220 -0.00700 -0.00479 -1.05455 D12 0.98705 -0.00019 0.01054 -0.01974 -0.00921 0.97784 D13 3.09516 0.00068 -0.01419 0.03209 0.01790 3.11306 D14 3.12606 -0.00041 0.00268 -0.00826 -0.00558 3.12048 D15 -1.12032 -0.00021 0.01102 -0.02101 -0.01000 -1.13032 D16 0.98779 0.00067 -0.01371 0.03082 0.01712 1.00491 D17 1.07818 -0.00041 0.00162 -0.00621 -0.00458 1.07360 D18 3.11499 -0.00021 0.00995 -0.01895 -0.00900 3.10598 D19 -1.06009 0.00067 -0.01477 0.03288 0.01811 -1.04198 D20 2.48431 -0.00201 0.10416 -0.29164 -0.18728 2.29704 D21 -0.72393 0.00019 0.06735 -0.10083 -0.03363 -0.75757 D22 0.35803 -0.00134 0.09276 -0.26638 -0.17346 0.18456 D23 -2.85022 0.00086 0.05595 -0.07557 -0.01982 -2.87004 D24 -1.69157 -0.00250 0.09761 -0.27651 -0.17872 -1.87029 D25 1.38337 -0.00030 0.06080 -0.08570 -0.02508 1.35830 D26 -3.13590 0.00145 -0.11515 0.21536 0.09998 -3.03592 D27 0.07496 -0.00081 -0.07534 0.01617 -0.05967 0.01529 D28 0.31040 -0.01488 -0.34885 0.05811 -0.29024 0.02016 D29 -2.76193 -0.01714 -0.30903 -0.14108 -0.44989 3.07137 Item Value Threshold Converged? Maximum Force 0.017141 0.000450 NO RMS Force 0.003133 0.000300 NO Maximum Displacement 0.613212 0.001800 NO RMS Displacement 0.123801 0.001200 NO Predicted change in Energy=-3.124845D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.970530 -0.136920 -0.632772 2 6 0 2.107627 -0.084152 0.359593 3 1 0 3.930151 -0.605627 -0.524949 4 1 0 2.753531 0.288681 -1.595314 5 1 0 2.359597 -0.523326 1.310199 6 6 0 0.735243 0.539070 0.276694 7 1 0 0.636887 1.299707 1.047301 8 1 0 0.605854 1.025936 -0.683652 9 6 0 -0.383477 -0.517228 0.471568 10 1 0 -0.301380 -1.265104 -0.307532 11 1 0 -0.219750 -1.022688 1.422589 12 6 0 -2.759855 -0.382129 -0.294039 13 1 0 -3.698796 0.139874 -0.369690 14 1 0 -2.653154 -1.262454 -0.895434 15 6 0 -1.766227 0.097720 0.430755 16 1 0 -1.888509 1.016994 0.970405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316121 0.000000 3 H 1.073398 2.091875 0.000000 4 H 1.074575 2.092333 1.824802 0.000000 5 H 2.073086 1.077039 2.416853 3.042457 0.000000 6 C 2.506112 1.509542 3.487176 2.764163 2.198941 7 H 3.214410 2.133327 4.116777 3.533521 2.521962 8 H 2.635624 2.139154 3.706499 2.446873 3.074292 9 C 3.551558 2.530947 4.428120 3.842175 2.868413 10 H 3.476201 2.764601 4.288127 3.661298 3.201263 11 H 3.897048 2.725343 4.603100 4.434843 2.629644 12 C 5.745623 4.920204 6.697720 5.704448 5.366778 13 H 6.680250 5.856329 7.666858 6.569385 6.321865 14 H 5.741223 5.062463 6.626355 5.668165 5.526192 15 C 4.860351 3.878774 5.818659 4.956777 4.263982 16 H 5.245184 4.189835 6.223004 5.353680 4.531495 6 7 8 9 10 6 C 0.000000 7 H 1.087234 0.000000 8 H 1.084456 1.752744 0.000000 9 C 1.550895 2.161912 2.166718 0.000000 10 H 2.161238 3.048634 2.492670 1.083077 0.000000 11 H 2.159670 2.503635 3.052006 1.089375 1.748928 12 C 3.659242 4.020649 3.669120 2.500315 2.612265 13 H 4.498652 4.706508 4.406097 3.482935 3.676991 14 H 4.012556 4.600354 3.987821 2.752361 2.424145 15 C 2.544775 2.756784 2.780334 1.513877 2.132636 16 H 2.755670 2.542334 2.992964 2.206308 3.059424 11 12 13 14 15 11 H 0.000000 12 C 3.131974 0.000000 13 H 4.082594 1.076949 0.000000 14 H 3.369299 1.071464 1.826553 0.000000 15 C 2.151892 1.320181 2.092202 2.096542 0.000000 16 H 2.673860 2.077404 2.417092 3.043341 1.072958 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.845682 -0.596954 -0.132837 2 6 0 1.941511 0.293948 0.214932 3 1 0 3.784180 -0.682218 0.381104 4 1 0 2.685424 -1.278000 -0.948438 5 1 0 2.136789 0.959206 1.039136 6 6 0 0.594662 0.459049 -0.446471 7 1 0 0.486248 1.483450 -0.794214 8 1 0 0.523730 -0.190702 -1.311825 9 6 0 -0.564599 0.138402 0.532598 10 1 0 -0.471635 -0.888406 0.864378 11 1 0 -0.459555 0.772473 1.412176 12 6 0 -2.899000 -0.550420 -0.039831 13 1 0 -3.816591 -0.412234 -0.586411 14 1 0 -2.793595 -1.475679 0.490092 15 6 0 -1.923937 0.337327 -0.103368 16 1 0 -2.040910 1.223998 -0.696134 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0606510 1.3853476 1.3534991 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7264261081 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691209566 A.U. after 13 cycles Convg = 0.4112D-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 -0.000200572 0.000109032 -0.000031073 2 6 -0.000736117 -0.000821067 0.000294515 3 1 -0.000004339 0.000108366 0.000080064 4 1 -0.000018824 -0.000036863 -0.000022764 5 1 0.000113695 0.000020667 -0.000011137 6 6 -0.000566969 0.001414429 -0.001187880 7 1 -0.000195170 -0.000093829 0.000004610 8 1 -0.000257707 -0.000156198 0.000195863 9 6 0.000144476 -0.002807990 0.003402666 10 1 0.000765656 -0.000833463 0.000173687 11 1 -0.001035528 0.001551808 -0.000380727 12 6 0.001698183 0.010751179 0.000283254 13 1 0.000376731 -0.003864275 0.002814290 14 1 -0.000081258 -0.002560443 0.000309793 15 6 0.001761844 -0.003294785 -0.009864790 16 1 -0.001764100 0.000513431 0.003939630 ------------------------------------------------------------------- Cartesian Forces: Max 0.010751179 RMS 0.002533502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004943728 RMS 0.001389347 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 7 DE= -1.46D-03 DEPred=-3.12D-03 R= 4.67D-01 Trust test= 4.67D-01 RLast= 6.77D-01 DXMaxT set to 7.14D-01 ITU= 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00230 0.00296 0.00642 0.01713 Eigenvalues --- 0.02850 0.03138 0.03197 0.03216 0.03963 Eigenvalues --- 0.04175 0.05369 0.05427 0.08715 0.09153 Eigenvalues --- 0.11562 0.12706 0.14006 0.15998 0.16000 Eigenvalues --- 0.16000 0.16018 0.17256 0.21878 0.21999 Eigenvalues --- 0.22125 0.22796 0.27861 0.29381 0.31419 Eigenvalues --- 0.34693 0.35146 0.35241 0.35362 0.35383 Eigenvalues --- 0.35408 0.35513 0.36359 0.36646 0.36801 Eigenvalues --- 0.50167 0.62892 RFO step: Lambda=-1.74025364D-03 EMin= 1.92772082D-03 Quartic linear search produced a step of -0.27599. Iteration 1 RMS(Cart)= 0.06481075 RMS(Int)= 0.00428981 Iteration 2 RMS(Cart)= 0.00462375 RMS(Int)= 0.00092839 Iteration 3 RMS(Cart)= 0.00003553 RMS(Int)= 0.00092788 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00092788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48711 -0.00017 -0.00005 -0.00023 -0.00028 2.48683 R2 2.02843 -0.00004 -0.00002 -0.00009 -0.00011 2.02832 R3 2.03065 0.00001 0.00001 0.00000 0.00001 2.03066 R4 2.03531 0.00001 -0.00004 0.00013 0.00009 2.03540 R5 2.85262 -0.00050 -0.00044 -0.00043 -0.00087 2.85175 R6 2.05457 -0.00004 -0.00005 0.00004 0.00000 2.05457 R7 2.04933 -0.00021 -0.00009 -0.00048 -0.00057 2.04875 R8 2.93077 -0.00089 -0.00372 0.00264 -0.00108 2.92969 R9 2.04672 0.00051 0.00091 -0.00015 0.00077 2.04749 R10 2.05862 -0.00121 -0.00146 -0.00011 -0.00157 2.05705 R11 2.86081 -0.00112 -0.00147 0.00335 0.00188 2.86270 R12 2.03514 -0.00240 -0.00350 0.00081 -0.00268 2.03246 R13 2.02477 0.00192 0.00380 -0.00212 0.00168 2.02645 R14 2.49478 -0.00494 -0.00165 -0.01221 -0.01385 2.48093 R15 2.02760 0.00262 0.00506 -0.00252 0.00254 2.03014 A1 2.12694 -0.00007 -0.00009 -0.00028 -0.00037 2.12656 A2 2.12600 0.00004 0.00007 0.00011 0.00018 2.12618 A3 2.03025 0.00003 0.00002 0.00017 0.00019 2.03044 A4 2.08951 0.00007 -0.00001 0.00015 0.00013 2.08964 A5 2.17878 -0.00035 -0.00015 -0.00115 -0.00130 2.17748 A6 2.01474 0.00028 0.00017 0.00105 0.00122 2.01596 A7 1.90939 0.00047 0.00050 0.00080 0.00130 1.91069 A8 1.92032 0.00057 0.00034 0.00273 0.00307 1.92339 A9 1.94734 -0.00123 -0.00185 -0.00204 -0.00389 1.94345 A10 1.87840 -0.00012 0.00011 0.00081 0.00092 1.87933 A11 1.89883 0.00020 0.00021 -0.00040 -0.00019 1.89864 A12 1.90814 0.00014 0.00075 -0.00184 -0.00109 1.90706 A13 1.90206 -0.00004 0.00047 -0.00124 -0.00060 1.90145 A14 1.89368 0.00142 0.00411 -0.00497 -0.00082 1.89286 A15 1.95930 -0.00244 0.00229 -0.01311 -0.01075 1.94855 A16 1.87151 -0.00019 0.00152 0.00049 0.00194 1.87344 A17 1.90745 0.00175 0.00834 0.00336 0.01172 1.91917 A18 1.92761 -0.00041 -0.01682 0.01583 -0.00109 1.92652 A19 2.03268 -0.00038 -0.00735 0.01618 0.00464 2.03732 A20 2.11599 0.00158 0.00470 0.00187 0.00240 2.11839 A21 2.13156 -0.00085 0.00343 -0.00694 -0.00769 2.12387 A22 2.15869 0.00352 0.01074 0.00178 0.01352 2.17220 A23 2.02479 -0.00105 -0.01098 0.01993 0.00996 2.03475 A24 2.09643 -0.00228 -0.00049 -0.02083 -0.02035 2.07608 D1 -0.00367 -0.00005 0.00019 -0.00062 -0.00044 -0.00411 D2 -3.12545 -0.00015 -0.00051 -0.00339 -0.00390 -3.12935 D3 3.13991 0.00001 0.00022 0.00070 0.00091 3.14082 D4 0.01812 -0.00009 -0.00048 -0.00208 -0.00255 0.01557 D5 -2.16285 -0.00019 -0.00008 -0.00069 -0.00078 -2.16363 D6 -0.10274 0.00028 0.00056 0.00240 0.00296 -0.09977 D7 2.01836 0.00003 0.00050 0.00058 0.00108 2.01945 D8 0.99780 -0.00028 -0.00075 -0.00335 -0.00410 0.99370 D9 3.05791 0.00019 -0.00011 -0.00026 -0.00036 3.05755 D10 -1.10418 -0.00006 -0.00016 -0.00208 -0.00224 -1.10642 D11 -1.05455 -0.00001 0.00216 -0.00401 -0.00184 -1.05639 D12 0.97784 0.00053 0.00655 -0.00684 -0.00032 0.97752 D13 3.11306 -0.00060 -0.01034 0.00112 -0.00920 3.10386 D14 3.12048 0.00005 0.00256 -0.00346 -0.00089 3.11959 D15 -1.13032 0.00059 0.00695 -0.00628 0.00064 -1.12968 D16 1.00491 -0.00054 -0.00994 0.00168 -0.00824 0.99666 D17 1.07360 0.00000 0.00188 -0.00317 -0.00127 1.07232 D18 3.10598 0.00054 0.00627 -0.00599 0.00025 3.10624 D19 -1.04198 -0.00059 -0.01062 0.00197 -0.00863 -1.05061 D20 2.29704 0.00043 0.09133 -0.20933 -0.11758 2.17945 D21 -0.75757 -0.00203 0.03492 -0.21997 -0.18553 -0.94309 D22 0.18456 0.00088 0.08318 -0.20149 -0.11776 0.06680 D23 -2.87004 -0.00158 0.02676 -0.21213 -0.18571 -3.05575 D24 -1.87029 0.00029 0.08648 -0.21349 -0.12664 -1.99693 D25 1.35830 -0.00217 0.03006 -0.22413 -0.19459 1.16371 D26 -3.03592 -0.00484 -0.07142 -0.08627 -0.15687 3.09039 D27 0.01529 -0.00221 -0.01221 -0.07324 -0.08595 -0.07066 D28 0.02016 0.00016 -0.05267 0.07491 0.02275 0.04291 D29 3.07137 0.00279 0.00655 0.08795 0.09367 -3.11815 Item Value Threshold Converged? Maximum Force 0.004944 0.000450 NO RMS Force 0.001389 0.000300 NO Maximum Displacement 0.222300 0.001800 NO RMS Displacement 0.064497 0.001200 NO Predicted change in Energy=-1.364455D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.965901 -0.151106 -0.634518 2 6 0 2.104233 -0.072301 0.357001 3 1 0 3.930992 -0.604424 -0.511384 4 1 0 2.742929 0.237646 -1.611182 5 1 0 2.362682 -0.473948 1.322401 6 6 0 0.727050 0.536004 0.253771 7 1 0 0.621047 1.321512 0.997959 8 1 0 0.589047 0.986689 -0.722563 9 6 0 -0.378027 -0.525843 0.487848 10 1 0 -0.288632 -1.298698 -0.266234 11 1 0 -0.205950 -0.994776 1.455016 12 6 0 -2.727917 -0.321128 -0.351837 13 1 0 -3.707590 0.121076 -0.313634 14 1 0 -2.604362 -1.164280 -1.002813 15 6 0 -1.762138 0.087818 0.437851 16 1 0 -1.940995 0.924113 1.088041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315975 0.000000 3 H 1.073340 2.091481 0.000000 4 H 1.074578 2.092306 1.824865 0.000000 5 H 2.073073 1.077086 2.416483 3.042510 0.000000 6 C 2.504722 1.509081 3.485869 2.762397 2.199378 7 H 3.214331 2.133866 4.116197 3.533378 2.522346 8 H 2.636620 2.140726 3.707403 2.447431 3.075894 9 C 3.547109 2.526744 4.424057 3.837864 2.865424 10 H 3.470531 2.760122 4.283380 3.655078 3.198975 11 H 3.890832 2.719107 4.597107 4.429032 2.624256 12 C 5.703365 4.890198 6.666841 5.641660 5.361028 13 H 6.686743 5.853583 7.675506 6.580761 6.314972 14 H 5.673622 5.021193 6.577673 5.561387 5.527631 15 C 4.854009 3.870530 5.813086 4.951425 4.255837 16 H 5.310455 4.229791 6.274936 5.449421 4.531130 6 7 8 9 10 6 C 0.000000 7 H 1.087233 0.000000 8 H 1.084154 1.753090 0.000000 9 C 1.550324 2.161269 2.165197 0.000000 10 H 2.160589 3.048147 2.490291 1.083483 0.000000 11 H 2.157954 2.501603 3.049603 1.088542 1.749831 12 C 3.610849 3.966834 3.584699 2.503789 2.629274 13 H 4.490005 4.679575 4.401999 3.485236 3.702334 14 H 3.945665 4.537126 3.860448 2.754312 2.433767 15 C 2.535904 2.741403 2.771749 1.514874 2.142284 16 H 2.822251 2.594244 3.111802 2.214831 3.083059 11 12 13 14 15 11 H 0.000000 12 C 3.174719 0.000000 13 H 4.078571 1.075530 0.000000 14 H 3.438319 1.072353 1.828721 0.000000 15 C 2.151362 1.312849 2.085814 2.086289 0.000000 16 H 2.612889 2.059883 2.393829 3.028714 1.074303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.837619 -0.606826 -0.072333 2 6 0 1.936362 0.322576 0.163759 3 1 0 3.784974 -0.618128 0.432098 4 1 0 2.666543 -1.394435 -0.783052 5 1 0 2.143035 1.096277 0.884028 6 6 0 0.580416 0.393255 -0.494829 7 1 0 0.462068 1.360027 -0.977964 8 1 0 0.495727 -0.369859 -1.260254 9 6 0 -0.559723 0.209140 0.539430 10 1 0 -0.457223 -0.763041 1.006647 11 1 0 -0.441062 0.958411 1.320095 12 6 0 -2.865551 -0.581367 -0.032598 13 1 0 -3.834679 -0.423160 -0.471374 14 1 0 -2.735109 -1.480217 0.537485 15 6 0 -1.924743 0.331354 -0.106036 16 1 0 -2.110556 1.225335 -0.672073 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8736692 1.3990397 1.3630914 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0191556742 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692026830 A.U. after 11 cycles Convg = 0.7772D-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 0.000143076 -0.000052261 -0.000045988 2 6 -0.000144244 0.000189650 0.000073886 3 1 0.000017638 -0.000072594 -0.000045762 4 1 -0.000001018 0.000016598 0.000016837 5 1 0.000039243 -0.000006790 -0.000028979 6 6 0.000644009 0.000639439 -0.000532379 7 1 -0.000128460 -0.000096295 -0.000126072 8 1 -0.000094626 -0.000184371 0.000203602 9 6 -0.000850990 0.001787646 0.000056386 10 1 -0.000309661 -0.000241032 -0.000089654 11 1 -0.001989286 0.001204939 -0.000203282 12 6 -0.006498436 -0.004395392 0.003870607 13 1 0.001945786 0.000910619 -0.003263806 14 1 -0.000036664 0.000175207 -0.002873919 15 6 0.005608423 -0.000497656 0.000022847 16 1 0.001655211 0.000622293 0.002965674 ------------------------------------------------------------------- Cartesian Forces: Max 0.006498436 RMS 0.001794561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005770666 RMS 0.001270249 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -8.17D-04 DEPred=-1.36D-03 R= 5.99D-01 SS= 1.41D+00 RLast= 4.40D-01 DXNew= 1.2000D+00 1.3192D+00 Trust test= 5.99D-01 RLast= 4.40D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00170 0.00230 0.00353 0.00642 0.01712 Eigenvalues --- 0.03004 0.03197 0.03205 0.03892 0.04200 Eigenvalues --- 0.04751 0.05393 0.05440 0.08846 0.09102 Eigenvalues --- 0.11363 0.12679 0.14068 0.15998 0.16000 Eigenvalues --- 0.16000 0.16054 0.17322 0.21881 0.21996 Eigenvalues --- 0.22171 0.22215 0.27876 0.29934 0.31415 Eigenvalues --- 0.34160 0.35146 0.35230 0.35358 0.35384 Eigenvalues --- 0.35403 0.35512 0.36359 0.36646 0.36801 Eigenvalues --- 0.52417 0.62895 RFO step: Lambda=-1.35687709D-03 EMin= 1.69948553D-03 Quartic linear search produced a step of -0.23830. Iteration 1 RMS(Cart)= 0.05607806 RMS(Int)= 0.00858167 Iteration 2 RMS(Cart)= 0.00655927 RMS(Int)= 0.00146954 Iteration 3 RMS(Cart)= 0.00009042 RMS(Int)= 0.00146746 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00146746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48683 0.00017 0.00007 -0.00002 0.00004 2.48687 R2 2.02832 0.00004 0.00003 -0.00001 0.00002 2.02834 R3 2.03066 -0.00001 0.00000 -0.00001 -0.00001 2.03065 R4 2.03540 -0.00001 -0.00002 0.00003 0.00001 2.03541 R5 2.85175 0.00002 0.00021 -0.00076 -0.00055 2.85120 R6 2.05457 -0.00014 0.00000 -0.00031 -0.00031 2.05426 R7 2.04875 -0.00025 0.00014 -0.00095 -0.00082 2.04794 R8 2.92969 0.00071 0.00026 -0.00007 0.00018 2.92987 R9 2.04749 0.00021 -0.00018 0.00133 0.00115 2.04864 R10 2.05705 -0.00101 0.00038 -0.00400 -0.00363 2.05342 R11 2.86270 -0.00376 -0.00045 -0.00863 -0.00908 2.85362 R12 2.03246 -0.00151 0.00064 -0.00621 -0.00557 2.02689 R13 2.02645 0.00160 -0.00040 0.00561 0.00521 2.03166 R14 2.48093 0.00577 0.00330 -0.01319 -0.00989 2.47103 R15 2.03014 0.00200 -0.00061 0.00744 0.00683 2.03697 A1 2.12656 0.00005 0.00009 -0.00006 0.00003 2.12660 A2 2.12618 -0.00004 -0.00004 -0.00001 -0.00006 2.12612 A3 2.03044 -0.00002 -0.00005 0.00007 0.00002 2.03046 A4 2.08964 -0.00009 -0.00003 -0.00027 -0.00030 2.08934 A5 2.17748 0.00009 0.00031 -0.00070 -0.00039 2.17709 A6 2.01596 0.00000 -0.00029 0.00098 0.00069 2.01666 A7 1.91069 0.00005 -0.00031 0.00198 0.00167 1.91236 A8 1.92339 0.00004 -0.00073 0.00245 0.00172 1.92511 A9 1.94345 0.00013 0.00093 -0.00290 -0.00198 1.94147 A10 1.87933 0.00003 -0.00022 0.00057 0.00035 1.87968 A11 1.89864 -0.00009 0.00005 -0.00037 -0.00032 1.89831 A12 1.90706 -0.00017 0.00026 -0.00165 -0.00140 1.90566 A13 1.90145 -0.00028 0.00014 0.00108 0.00120 1.90265 A14 1.89286 0.00103 0.00019 0.00718 0.00731 1.90018 A15 1.94855 0.00072 0.00256 -0.00522 -0.00267 1.94588 A16 1.87344 0.00037 -0.00046 0.00538 0.00493 1.87837 A17 1.91917 0.00001 -0.00279 0.01085 0.00807 1.92724 A18 1.92652 -0.00183 0.00026 -0.01872 -0.01844 1.90808 A19 2.03732 -0.00138 -0.00111 0.00347 -0.00263 2.03469 A20 2.11839 0.00109 -0.00057 0.01047 0.00494 2.12333 A21 2.12387 0.00067 0.00183 -0.00106 -0.00419 2.11968 A22 2.17220 0.00081 -0.00322 0.01300 0.00494 2.17715 A23 2.03475 -0.00297 -0.00237 -0.00641 -0.01359 2.02115 A24 2.07608 0.00217 0.00485 -0.00328 -0.00338 2.07270 D1 -0.00411 0.00004 0.00010 0.00014 0.00024 -0.00387 D2 -3.12935 0.00008 0.00093 -0.00058 0.00035 -3.12900 D3 3.14082 -0.00001 -0.00022 0.00010 -0.00012 3.14069 D4 0.01557 0.00004 0.00061 -0.00062 -0.00001 0.01556 D5 -2.16363 -0.00006 0.00019 -0.00244 -0.00226 -2.16588 D6 -0.09977 0.00003 -0.00071 0.00093 0.00023 -0.09955 D7 2.01945 -0.00007 -0.00026 -0.00143 -0.00169 2.01776 D8 0.99370 -0.00002 0.00098 -0.00312 -0.00215 0.99155 D9 3.05755 0.00008 0.00009 0.00025 0.00034 3.05789 D10 -1.10642 -0.00003 0.00053 -0.00212 -0.00158 -1.10800 D11 -1.05639 -0.00018 0.00044 -0.00453 -0.00410 -1.06049 D12 0.97752 0.00067 0.00008 0.00642 0.00651 0.98403 D13 3.10386 -0.00047 0.00219 -0.01550 -0.01332 3.09054 D14 3.11959 -0.00027 0.00021 -0.00492 -0.00472 3.11487 D15 -1.12968 0.00058 -0.00015 0.00602 0.00589 -1.12379 D16 0.99666 -0.00056 0.00196 -0.01590 -0.01395 0.98271 D17 1.07232 -0.00016 0.00030 -0.00447 -0.00418 1.06814 D18 3.10624 0.00069 -0.00006 0.00647 0.00643 3.11267 D19 -1.05061 -0.00045 0.00206 -0.01545 -0.01340 -1.06401 D20 2.17945 -0.00047 0.02802 -0.05055 -0.02294 2.15651 D21 -0.94309 -0.00051 0.04421 -0.25642 -0.21184 -1.15493 D22 0.06680 -0.00060 0.02806 -0.05586 -0.02820 0.03859 D23 -3.05575 -0.00064 0.04425 -0.26172 -0.21710 3.01034 D24 -1.99693 0.00006 0.03018 -0.05771 -0.02788 -2.02481 D25 1.16371 0.00002 0.04637 -0.26358 -0.21678 0.94693 D26 3.09039 0.00300 0.03738 0.03140 0.06832 -3.12447 D27 -0.07066 0.00299 0.02048 0.24178 0.26226 0.19159 D28 0.04291 -0.00192 -0.00542 -0.13654 -0.14196 -0.09905 D29 -3.11815 -0.00193 -0.02232 0.07383 0.05198 -3.06617 Item Value Threshold Converged? Maximum Force 0.005771 0.000450 NO RMS Force 0.001270 0.000300 NO Maximum Displacement 0.255813 0.001800 NO RMS Displacement 0.060172 0.001200 NO Predicted change in Energy=-9.951287D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.962727 -0.163924 -0.637889 2 6 0 2.101641 -0.058116 0.351649 3 1 0 3.930287 -0.608140 -0.501590 4 1 0 2.736592 0.192208 -1.626192 5 1 0 2.363507 -0.427485 1.328950 6 6 0 0.721431 0.539127 0.230125 7 1 0 0.609268 1.346208 0.949679 8 1 0 0.578622 0.957641 -0.759270 9 6 0 -0.375752 -0.523259 0.497211 10 1 0 -0.284523 -1.317104 -0.235416 11 1 0 -0.210389 -0.960347 1.478210 12 6 0 -2.721881 -0.322366 -0.337066 13 1 0 -3.681879 0.155968 -0.342945 14 1 0 -2.558298 -1.081851 -1.080223 15 6 0 -1.757517 0.083804 0.447079 16 1 0 -1.985565 0.795991 1.223411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315998 0.000000 3 H 1.073350 2.091528 0.000000 4 H 1.074574 2.092290 1.824883 0.000000 5 H 2.072917 1.077091 2.416260 3.042380 0.000000 6 C 2.504224 1.508790 3.485454 2.761727 2.199584 7 H 3.215531 2.134700 4.117624 3.534449 2.523329 8 H 2.637536 2.141376 3.708333 2.448321 3.076533 9 C 3.544434 2.524881 4.421174 3.835025 2.864350 10 H 3.469358 2.761064 4.282301 3.652316 3.201676 11 H 3.896259 2.725554 4.603136 4.432876 2.632710 12 C 5.694766 4.879602 6.660336 5.632189 5.352367 13 H 6.658837 5.829013 7.652065 6.545594 6.299392 14 H 5.614265 4.981298 6.531536 5.473314 5.518739 15 C 4.849662 3.862945 5.807742 4.950476 4.245227 16 H 5.373218 4.265527 6.320168 5.548293 4.519122 6 7 8 9 10 6 C 0.000000 7 H 1.087069 0.000000 8 H 1.083721 1.752835 0.000000 9 C 1.550422 2.160995 2.163941 0.000000 10 H 2.162005 3.049024 2.488757 1.084092 0.000000 11 H 2.162043 2.504273 3.050826 1.086624 1.751937 12 C 3.594478 3.941625 3.565108 2.498138 2.634492 13 H 4.456945 4.636970 4.355212 3.478173 3.704529 14 H 3.886027 4.477661 3.755370 2.750242 2.437027 15 C 2.529737 2.729092 2.770634 1.510070 2.144307 16 H 2.894896 2.666614 3.245337 2.204379 3.080080 11 12 13 14 15 11 H 0.000000 12 C 3.163833 0.000000 13 H 4.076028 1.072583 0.000000 14 H 3.474625 1.075109 1.827076 0.000000 15 C 2.132390 1.307614 2.081470 2.081503 0.000000 16 H 2.510159 2.056203 2.395951 3.026721 1.077918 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.836800 -0.604328 -0.034094 2 6 0 1.932716 0.337013 0.134307 3 1 0 3.786139 -0.573713 0.465803 4 1 0 2.665979 -1.444526 -0.681856 5 1 0 2.139426 1.164051 0.792641 6 6 0 0.574202 0.351591 -0.521951 7 1 0 0.447227 1.278411 -1.075667 8 1 0 0.488110 -0.467456 -1.226368 9 6 0 -0.559038 0.239960 0.530244 10 1 0 -0.452040 -0.696049 1.066616 11 1 0 -0.450464 1.046198 1.250620 12 6 0 -2.857822 -0.581131 -0.000884 13 1 0 -3.804960 -0.476949 -0.493337 14 1 0 -2.677266 -1.513938 0.502237 15 6 0 -1.922241 0.325407 -0.113719 16 1 0 -2.169851 1.272906 -0.564100 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8787518 1.4051834 1.3667710 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2507723269 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690954427 A.U. after 11 cycles Convg = 0.4095D-08 -V/T = 2.0016 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 0.000185622 -0.000130346 -0.000006556 2 6 0.000244944 0.000509850 -0.000139917 3 1 0.000017965 -0.000088664 -0.000065153 4 1 0.000015681 0.000048012 0.000011358 5 1 -0.000035925 0.000012716 -0.000021449 6 6 0.000959879 -0.000150641 0.000422567 7 1 -0.000041346 -0.000032328 -0.000131333 8 1 -0.000037188 -0.000103643 0.000020788 9 6 0.000157452 0.002778980 -0.001919329 10 1 -0.000392118 0.000355931 -0.000010188 11 1 0.000070400 0.000156509 0.000307604 12 6 -0.003270040 0.004441560 -0.017389509 13 1 -0.002508073 -0.003438829 0.002713675 14 1 -0.001467200 -0.000505789 0.000363919 15 6 0.001959002 -0.009570006 0.020174181 16 1 0.004140945 0.005716687 -0.004330658 ------------------------------------------------------------------- Cartesian Forces: Max 0.020174181 RMS 0.004437620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013771561 RMS 0.002089621 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 DE= 1.07D-03 DEPred=-9.95D-04 R=-1.08D+00 Trust test=-1.08D+00 RLast= 4.89D-01 DXMaxT set to 6.00D-01 ITU= -1 1 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00188 0.00230 0.00642 0.01711 0.02126 Eigenvalues --- 0.02959 0.03197 0.03203 0.03866 0.04212 Eigenvalues --- 0.04571 0.05266 0.05445 0.07920 0.09077 Eigenvalues --- 0.10542 0.12663 0.13844 0.15980 0.16000 Eigenvalues --- 0.16000 0.16001 0.17333 0.21889 0.21998 Eigenvalues --- 0.22176 0.22334 0.27852 0.28549 0.31415 Eigenvalues --- 0.33725 0.35146 0.35227 0.35357 0.35383 Eigenvalues --- 0.35399 0.35499 0.36359 0.36646 0.36801 Eigenvalues --- 0.51803 0.62892 RFO step: Lambda=-1.23844242D-03 EMin= 1.87602770D-03 Quartic linear search produced a step of -0.70133. Iteration 1 RMS(Cart)= 0.03776035 RMS(Int)= 0.00198786 Iteration 2 RMS(Cart)= 0.00254729 RMS(Int)= 0.00115067 Iteration 3 RMS(Cart)= 0.00000578 RMS(Int)= 0.00115065 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48687 0.00020 -0.00003 0.00041 0.00038 2.48725 R2 2.02834 0.00004 -0.00001 0.00016 0.00015 2.02848 R3 2.03065 0.00000 0.00001 -0.00001 -0.00001 2.03064 R4 2.03541 -0.00003 -0.00001 -0.00013 -0.00014 2.03527 R5 2.85120 0.00023 0.00039 -0.00035 0.00003 2.85123 R6 2.05426 -0.00011 0.00022 -0.00068 -0.00046 2.05380 R7 2.04794 -0.00005 0.00057 -0.00095 -0.00037 2.04756 R8 2.92987 0.00096 -0.00013 0.00133 0.00120 2.93107 R9 2.04864 -0.00029 -0.00081 0.00129 0.00049 2.04912 R10 2.05342 0.00023 0.00254 -0.00520 -0.00265 2.05077 R11 2.85362 -0.00035 0.00637 -0.02187 -0.01550 2.83811 R12 2.02689 0.00070 0.00391 -0.00911 -0.00520 2.02169 R13 2.03166 -0.00012 -0.00365 0.00912 0.00546 2.03712 R14 2.47103 0.01377 0.00694 0.02619 0.03313 2.50416 R15 2.03697 -0.00022 -0.00479 0.01174 0.00695 2.04392 A1 2.12660 0.00007 -0.00002 0.00045 0.00043 2.12702 A2 2.12612 -0.00004 0.00004 -0.00030 -0.00026 2.12586 A3 2.03046 -0.00003 -0.00002 -0.00015 -0.00017 2.03030 A4 2.08934 -0.00009 0.00021 -0.00069 -0.00048 2.08885 A5 2.17709 0.00024 0.00027 0.00056 0.00083 2.17792 A6 2.01666 -0.00015 -0.00049 0.00010 -0.00039 2.01626 A7 1.91236 -0.00018 -0.00117 0.00240 0.00123 1.91359 A8 1.92511 -0.00021 -0.00120 0.00060 -0.00060 1.92451 A9 1.94147 0.00076 0.00139 -0.00024 0.00114 1.94261 A10 1.87968 0.00010 -0.00025 0.00005 -0.00019 1.87949 A11 1.89831 -0.00018 0.00023 -0.00065 -0.00043 1.89789 A12 1.90566 -0.00031 0.00098 -0.00217 -0.00120 1.90446 A13 1.90265 -0.00017 -0.00084 0.00473 0.00386 1.90652 A14 1.90018 -0.00043 -0.00513 0.01461 0.00954 1.90972 A15 1.94588 0.00118 0.00187 0.00493 0.00682 1.95270 A16 1.87837 0.00032 -0.00346 0.00914 0.00557 1.88394 A17 1.92724 -0.00063 -0.00566 0.00505 -0.00067 1.92657 A18 1.90808 -0.00029 0.01293 -0.03802 -0.02511 1.88298 A19 2.03469 -0.00143 0.00184 -0.02655 -0.02159 2.01310 A20 2.12333 0.00078 -0.00347 0.01577 0.01543 2.13876 A21 2.11968 0.00115 0.00294 0.00526 0.01132 2.13100 A22 2.17715 0.00026 -0.00347 0.01591 0.00953 2.18667 A23 2.02115 -0.00194 0.00953 -0.03665 -0.02995 1.99121 A24 2.07270 0.00232 0.00237 0.03247 0.03180 2.10450 D1 -0.00387 0.00004 -0.00017 0.00083 0.00067 -0.00320 D2 -3.12900 0.00011 -0.00024 0.00366 0.00341 -3.12559 D3 3.14069 0.00001 0.00008 -0.00070 -0.00062 3.14008 D4 0.01556 0.00008 0.00001 0.00212 0.00213 0.01769 D5 -2.16588 0.00005 0.00158 -0.00391 -0.00233 -2.16821 D6 -0.09955 -0.00007 -0.00016 -0.00202 -0.00218 -0.10172 D7 2.01776 -0.00010 0.00119 -0.00452 -0.00334 2.01442 D8 0.99155 0.00011 0.00151 -0.00119 0.00032 0.99187 D9 3.05789 -0.00001 -0.00024 0.00071 0.00047 3.05835 D10 -1.10800 -0.00004 0.00111 -0.00180 -0.00069 -1.10868 D11 -1.06049 -0.00003 0.00287 -0.00782 -0.00494 -1.06543 D12 0.98403 0.00001 -0.00457 0.01400 0.00943 0.99347 D13 3.09054 0.00010 0.00934 -0.02062 -0.01128 3.07925 D14 3.11487 -0.00017 0.00331 -0.01022 -0.00690 3.10797 D15 -1.12379 -0.00013 -0.00413 0.01160 0.00747 -1.11632 D16 0.98271 -0.00004 0.00978 -0.02302 -0.01324 0.96947 D17 1.06814 -0.00001 0.00293 -0.00869 -0.00576 1.06238 D18 3.11267 0.00003 -0.00451 0.01313 0.00862 3.12129 D19 -1.06401 0.00012 0.00940 -0.02150 -0.01210 -1.07611 D20 2.15651 -0.00230 0.01609 -0.14925 -0.13153 2.02498 D21 -1.15493 0.00231 0.14857 -0.06548 0.08152 -1.07342 D22 0.03859 -0.00245 0.01978 -0.16205 -0.14063 -0.10204 D23 3.01034 0.00216 0.15226 -0.07828 0.07241 3.08275 D24 -2.02481 -0.00228 0.01955 -0.15303 -0.13194 -2.15675 D25 0.94693 0.00233 0.15203 -0.06926 0.08110 1.02803 D26 -3.12447 -0.00210 -0.04792 0.06182 0.01615 -3.10832 D27 0.19159 -0.00645 -0.18393 -0.01801 -0.20412 -0.01253 D28 -0.09905 0.00307 0.09956 0.00177 0.10351 0.00446 D29 -3.06617 -0.00128 -0.03645 -0.07806 -0.11677 3.10025 Item Value Threshold Converged? Maximum Force 0.013772 0.000450 NO RMS Force 0.002090 0.000300 NO Maximum Displacement 0.115204 0.001800 NO RMS Displacement 0.037717 0.001200 NO Predicted change in Energy=-9.481869D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.951522 -0.158801 -0.645218 2 6 0 2.097970 -0.047156 0.350454 3 1 0 3.925467 -0.589740 -0.511176 4 1 0 2.711847 0.178104 -1.637061 5 1 0 2.373420 -0.397600 1.330906 6 6 0 0.708219 0.528315 0.232436 7 1 0 0.589657 1.344829 0.939849 8 1 0 0.551064 0.928880 -0.761984 9 6 0 -0.372790 -0.544962 0.524450 10 1 0 -0.283450 -1.347974 -0.198740 11 1 0 -0.207528 -0.964230 1.511671 12 6 0 -2.707023 -0.294842 -0.369848 13 1 0 -3.671679 0.167737 -0.369234 14 1 0 -2.548863 -1.031121 -1.141186 15 6 0 -1.758381 0.033724 0.495099 16 1 0 -1.931180 0.803191 1.235306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316198 0.000000 3 H 1.073427 2.092021 0.000000 4 H 1.074570 2.092320 1.824850 0.000000 5 H 2.072750 1.077019 2.416409 3.042169 0.000000 6 C 2.504958 1.508809 3.486215 2.762642 2.199283 7 H 3.217412 2.135419 4.120153 3.536297 2.524043 8 H 2.637969 2.140814 3.708869 2.449164 3.075828 9 C 3.545179 2.526409 4.421487 3.835354 2.865965 10 H 3.475416 2.768556 4.288068 3.656431 3.209670 11 H 3.909025 2.739483 4.616687 4.443218 2.648591 12 C 5.666875 4.864992 6.640548 5.585128 5.358547 13 H 6.636985 5.818331 7.636134 6.508217 6.305021 14 H 5.591168 4.978578 6.519869 5.420626 5.544498 15 C 4.849801 3.859910 5.805810 4.954784 4.237498 16 H 5.320016 4.211900 6.268235 5.495354 4.469968 6 7 8 9 10 6 C 0.000000 7 H 1.086823 0.000000 8 H 1.083523 1.752352 0.000000 9 C 1.551056 2.161057 2.163476 0.000000 10 H 2.165590 3.051211 2.489522 1.084349 0.000000 11 H 2.168576 2.508832 3.054314 1.085220 1.754574 12 C 3.564297 3.907932 3.502342 2.512165 2.648031 13 H 4.435710 4.610664 4.308729 3.491314 3.715715 14 H 3.863581 4.452657 3.687133 2.783162 2.474004 15 C 2.529373 2.725818 2.777607 1.501865 2.136802 16 H 2.836852 2.595243 3.188495 2.179773 3.065781 11 12 13 14 15 11 H 0.000000 12 C 3.199324 0.000000 13 H 4.101157 1.069831 0.000000 14 H 3.538923 1.078000 1.814906 0.000000 15 C 2.105819 1.325146 2.103744 2.106226 0.000000 16 H 2.484176 2.093832 2.451059 3.064955 1.081595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.827635 -0.614058 -0.001816 2 6 0 1.930718 0.344136 0.097088 3 1 0 3.783230 -0.548093 0.482677 4 1 0 2.643726 -1.505063 -0.573645 5 1 0 2.150560 1.222288 0.680602 6 6 0 0.562702 0.311608 -0.538503 7 1 0 0.430737 1.188739 -1.166524 8 1 0 0.462881 -0.563316 -1.169824 9 6 0 -0.557000 0.294073 0.534686 10 1 0 -0.453133 -0.596303 1.144814 11 1 0 -0.449200 1.157857 1.182729 12 6 0 -2.839235 -0.607485 -0.003429 13 1 0 -3.791177 -0.534874 -0.486207 14 1 0 -2.662719 -1.525798 0.532879 15 6 0 -1.924998 0.348491 -0.082744 16 1 0 -2.113837 1.243973 -0.659199 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5257157 1.4153749 1.3723475 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1462447918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692118163 A.U. after 11 cycles Convg = 0.5681D-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 -0.000185501 -0.000010150 0.000033721 2 6 0.000246311 -0.000098636 0.000088246 3 1 -0.000035263 0.000065360 0.000036410 4 1 0.000011306 0.000015834 -0.000022360 5 1 -0.000024071 0.000028092 0.000005503 6 6 -0.000137355 -0.000085883 0.000541081 7 1 0.000123788 0.000147015 0.000021796 8 1 -0.000262210 -0.000098214 -0.000068972 9 6 -0.000686257 -0.004126229 -0.000800073 10 1 0.000621922 0.000239234 0.000583203 11 1 0.003787375 -0.001148865 0.000639065 12 6 0.010517214 0.001521095 0.003879523 13 1 -0.002100455 0.001771493 0.002228207 14 1 0.001068577 0.000373121 0.003188613 15 6 -0.009662677 0.004320386 -0.008081785 16 1 -0.003282706 -0.002913655 -0.002272177 ------------------------------------------------------------------- Cartesian Forces: Max 0.010517214 RMS 0.002847778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013767137 RMS 0.002156525 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 8 10 DE= -9.13D-05 DEPred=-9.48D-04 R= 9.63D-02 Trust test= 9.63D-02 RLast= 4.02D-01 DXMaxT set to 3.00D-01 ITU= -1 -1 1 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.00230 0.00642 0.01711 0.02108 Eigenvalues --- 0.03101 0.03197 0.03209 0.04028 0.04205 Eigenvalues --- 0.04718 0.05357 0.05446 0.09074 0.09464 Eigenvalues --- 0.12279 0.12687 0.14403 0.15997 0.16000 Eigenvalues --- 0.16000 0.16018 0.17342 0.21938 0.21997 Eigenvalues --- 0.22207 0.22369 0.27837 0.30262 0.31415 Eigenvalues --- 0.34914 0.35145 0.35254 0.35372 0.35381 Eigenvalues --- 0.35399 0.35652 0.36359 0.36647 0.36801 Eigenvalues --- 0.62596 0.62982 RFO step: Lambda=-2.49523420D-04 EMin= 1.90990314D-03 Quartic linear search produced a step of -0.47156. Iteration 1 RMS(Cart)= 0.01486036 RMS(Int)= 0.00029473 Iteration 2 RMS(Cart)= 0.00027152 RMS(Int)= 0.00018179 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00018179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48725 -0.00018 -0.00020 0.00002 -0.00018 2.48707 R2 2.02848 -0.00005 -0.00008 0.00000 -0.00008 2.02840 R3 2.03064 0.00002 0.00001 0.00001 0.00002 2.03066 R4 2.03527 -0.00001 0.00006 -0.00001 0.00004 2.03532 R5 2.85123 0.00002 0.00024 0.00017 0.00042 2.85165 R6 2.05380 0.00011 0.00036 -0.00006 0.00030 2.05410 R7 2.04756 0.00007 0.00056 -0.00027 0.00029 2.04785 R8 2.93107 -0.00033 -0.00065 0.00199 0.00134 2.93241 R9 2.04912 -0.00051 -0.00077 -0.00057 -0.00134 2.04778 R10 2.05077 0.00160 0.00296 0.00090 0.00386 2.05463 R11 2.83811 0.00517 0.01159 0.00225 0.01384 2.85195 R12 2.02169 0.00266 0.00508 0.00214 0.00722 2.02891 R13 2.03712 -0.00238 -0.00503 -0.00183 -0.00686 2.03026 R14 2.50416 -0.01377 -0.01096 -0.00614 -0.01710 2.48706 R15 2.04392 -0.00310 -0.00650 -0.00244 -0.00893 2.03498 A1 2.12702 -0.00005 -0.00022 0.00005 -0.00017 2.12685 A2 2.12586 0.00004 0.00015 -0.00003 0.00012 2.12598 A3 2.03030 0.00001 0.00007 -0.00001 0.00005 2.03035 A4 2.08885 0.00011 0.00037 -0.00002 0.00035 2.08920 A5 2.17792 -0.00015 -0.00021 -0.00008 -0.00029 2.17763 A6 2.01626 0.00004 -0.00014 0.00009 -0.00005 2.01621 A7 1.91359 -0.00017 -0.00137 0.00028 -0.00109 1.91249 A8 1.92451 0.00016 -0.00053 0.00073 0.00020 1.92471 A9 1.94261 0.00013 0.00039 0.00109 0.00148 1.94410 A10 1.87949 0.00003 -0.00008 -0.00004 -0.00011 1.87937 A11 1.89789 0.00016 0.00035 0.00035 0.00070 1.89859 A12 1.90446 -0.00032 0.00122 -0.00245 -0.00123 1.90323 A13 1.90652 0.00053 -0.00239 -0.00134 -0.00373 1.90278 A14 1.90972 -0.00164 -0.00795 -0.00424 -0.01214 1.89758 A15 1.95270 -0.00229 -0.00196 -0.00408 -0.00603 1.94668 A16 1.88394 -0.00061 -0.00495 -0.00038 -0.00536 1.87858 A17 1.92657 0.00062 -0.00349 0.00008 -0.00344 1.92313 A18 1.88298 0.00343 0.02053 0.01013 0.03065 1.91363 A19 2.01310 0.00281 0.01142 0.00523 0.01751 2.03061 A20 2.13876 -0.00156 -0.00960 -0.00272 -0.01147 2.12729 A21 2.13100 -0.00121 -0.00336 -0.00322 -0.00572 2.12528 A22 2.18667 -0.00125 -0.00682 -0.00297 -0.00984 2.17683 A23 1.99121 0.00421 0.02053 0.00579 0.02626 2.01747 A24 2.10450 -0.00292 -0.01340 -0.00229 -0.01575 2.08875 D1 -0.00320 -0.00003 -0.00043 -0.00010 -0.00053 -0.00373 D2 -3.12559 -0.00006 -0.00177 0.00072 -0.00105 -3.12665 D3 3.14008 0.00002 0.00035 0.00006 0.00041 3.14049 D4 0.01769 0.00000 -0.00100 0.00088 -0.00012 0.01757 D5 -2.16821 0.00006 0.00216 -0.00133 0.00084 -2.16738 D6 -0.10172 0.00009 0.00092 -0.00077 0.00015 -0.10157 D7 2.01442 -0.00012 0.00237 -0.00265 -0.00027 2.01415 D8 0.99187 0.00003 0.00086 -0.00054 0.00033 0.99219 D9 3.05835 0.00007 -0.00038 0.00002 -0.00036 3.05800 D10 -1.10868 -0.00014 0.00107 -0.00185 -0.00078 -1.10947 D11 -1.06543 0.00029 0.00426 -0.00470 -0.00043 -1.06586 D12 0.99347 -0.00109 -0.00752 -0.00841 -0.01594 0.97753 D13 3.07925 0.00067 0.01160 -0.00113 0.01047 3.08973 D14 3.10797 0.00031 0.00548 -0.00596 -0.00047 3.10750 D15 -1.11632 -0.00107 -0.00630 -0.00967 -0.01598 -1.13230 D16 0.96947 0.00069 0.01282 -0.00239 0.01043 0.97990 D17 1.06238 0.00037 0.00469 -0.00473 -0.00004 1.06234 D18 3.12129 -0.00101 -0.00710 -0.00845 -0.01555 3.10573 D19 -1.07611 0.00074 0.01203 -0.00117 0.01086 -1.06525 D20 2.02498 0.00063 0.07284 -0.08102 -0.00813 2.01685 D21 -1.07342 -0.00022 0.06145 -0.09519 -0.03374 -1.10716 D22 -0.10204 0.00109 0.07962 -0.07656 0.00309 -0.09894 D23 3.08275 0.00024 0.06823 -0.09073 -0.02251 3.06023 D24 -2.15675 -0.00055 0.07537 -0.08212 -0.00677 -2.16352 D25 1.02803 -0.00140 0.06398 -0.09629 -0.03238 0.99566 D26 -3.10832 -0.00125 -0.03984 0.02141 -0.01839 -3.12670 D27 -0.01253 -0.00018 -0.02741 0.03661 0.00916 -0.00336 D28 0.00446 0.00062 0.01813 -0.00965 0.00851 0.01297 D29 3.10025 0.00168 0.03055 0.00555 0.03606 3.13631 Item Value Threshold Converged? Maximum Force 0.013767 0.000450 NO RMS Force 0.002157 0.000300 NO Maximum Displacement 0.077135 0.001800 NO RMS Displacement 0.014892 0.001200 NO Predicted change in Energy=-4.858051D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.946339 -0.161531 -0.650227 2 6 0 2.097385 -0.049040 0.349147 3 1 0 3.921099 -0.591665 -0.519906 4 1 0 2.702295 0.174559 -1.641292 5 1 0 2.377077 -0.398273 1.328855 6 6 0 0.707061 0.526713 0.236569 7 1 0 0.593065 1.344348 0.943683 8 1 0 0.545467 0.926465 -0.757634 9 6 0 -0.375071 -0.545114 0.533481 10 1 0 -0.287027 -1.346053 -0.191099 11 1 0 -0.186362 -0.968471 1.516993 12 6 0 -2.693034 -0.286619 -0.379071 13 1 0 -3.663739 0.172118 -0.374657 14 1 0 -2.520268 -1.029656 -1.135587 15 6 0 -1.764018 0.043789 0.492633 16 1 0 -1.971998 0.796785 1.233837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316102 0.000000 3 H 1.073385 2.091800 0.000000 4 H 1.074581 2.092309 1.824853 0.000000 5 H 2.072890 1.077043 2.416469 3.042315 0.000000 6 C 2.504886 1.509029 3.486125 2.762486 2.199464 7 H 3.216539 2.134944 4.118987 3.535442 2.523447 8 H 2.638079 2.141267 3.708925 2.449106 3.076225 9 C 3.546839 2.528460 4.423671 3.836371 2.868536 10 H 3.473981 2.767586 4.287836 3.653952 3.210295 11 H 3.893817 2.724834 4.600236 4.430081 2.632820 12 C 5.647274 4.851274 6.622661 5.560167 5.351215 13 H 6.624228 5.810624 7.624581 6.490821 6.302282 14 H 5.556349 4.948613 6.485531 5.383404 5.518706 15 C 4.851367 3.865184 5.809440 4.951635 4.247747 16 H 5.353327 4.249468 6.303333 5.522911 4.511280 6 7 8 9 10 6 C 0.000000 7 H 1.086984 0.000000 8 H 1.083676 1.752533 0.000000 9 C 1.551766 2.162318 2.163310 0.000000 10 H 2.162952 3.049681 2.485628 1.083638 0.000000 11 H 2.161773 2.507055 3.049636 1.087262 1.752221 12 C 3.549812 3.899766 3.478904 2.504501 2.635641 13 H 4.427553 4.607876 4.293382 3.486327 3.706848 14 H 3.836763 4.433070 3.656227 2.760877 2.445309 15 C 2.530813 2.729605 2.770561 1.509189 2.140247 16 H 2.871383 2.638856 3.212539 2.200311 3.075927 11 12 13 14 15 11 H 0.000000 12 C 3.216113 0.000000 13 H 4.119640 1.073652 0.000000 14 H 3.533701 1.074369 1.825048 0.000000 15 C 2.136114 1.316096 2.092271 2.091722 0.000000 16 H 2.526817 2.072470 2.416495 3.041490 1.076867 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.823254 -0.616898 -0.000520 2 6 0 1.930070 0.345173 0.093110 3 1 0 3.780844 -0.549686 0.479748 4 1 0 2.634536 -1.512087 -0.564211 5 1 0 2.154638 1.227753 0.668125 6 6 0 0.559880 0.311772 -0.538263 7 1 0 0.430311 1.184055 -1.173769 8 1 0 0.455063 -0.568262 -1.161885 9 6 0 -0.558793 0.306537 0.537153 10 1 0 -0.453930 -0.579919 1.151541 11 1 0 -0.426910 1.171826 1.182149 12 6 0 -2.824020 -0.616419 -0.000825 13 1 0 -3.783386 -0.545889 -0.477658 14 1 0 -2.631737 -1.516951 0.552655 15 6 0 -1.930755 0.345953 -0.090396 16 1 0 -2.157248 1.232456 -0.658248 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4388527 1.4201208 1.3759738 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2608561690 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692599023 A.U. after 10 cycles Convg = 0.7065D-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 -0.000023293 -0.000015700 -0.000004305 2 6 -0.000121310 -0.000075211 0.000040822 3 1 0.000004061 0.000015661 0.000003885 4 1 0.000000086 0.000004787 -0.000002301 5 1 0.000028147 0.000019496 0.000000762 6 6 0.000115102 0.000371773 -0.000113777 7 1 -0.000039245 -0.000021606 -0.000038357 8 1 -0.000047937 -0.000007777 0.000027166 9 6 -0.000187097 -0.000512661 0.000159720 10 1 0.000146590 -0.000017743 -0.000010043 11 1 -0.000178713 0.000121290 -0.000162442 12 6 0.000012140 0.000397472 -0.000201601 13 1 0.000177417 -0.000131258 0.000061771 14 1 -0.000122517 -0.000265374 -0.000010762 15 6 0.000221822 0.000124511 0.000051110 16 1 0.000014745 -0.000007660 0.000198353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512661 RMS 0.000148420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000490418 RMS 0.000110610 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 Update second derivatives using D2CorX and points 9 8 10 11 DE= -4.81D-04 DEPred=-4.86D-04 R= 9.90D-01 SS= 1.41D+00 RLast= 9.52D-02 DXNew= 5.0454D-01 2.8575D-01 Trust test= 9.90D-01 RLast= 9.52D-02 DXMaxT set to 3.00D-01 ITU= 1 -1 -1 1 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.00230 0.00642 0.01712 0.02331 Eigenvalues --- 0.03092 0.03197 0.03207 0.04103 0.04197 Eigenvalues --- 0.04753 0.05393 0.05445 0.09087 0.09375 Eigenvalues --- 0.12529 0.12742 0.14364 0.15997 0.16000 Eigenvalues --- 0.16000 0.16021 0.17365 0.21910 0.21996 Eigenvalues --- 0.22162 0.22262 0.27832 0.30401 0.31422 Eigenvalues --- 0.35057 0.35145 0.35304 0.35380 0.35399 Eigenvalues --- 0.35407 0.35987 0.36359 0.36647 0.36801 Eigenvalues --- 0.62687 0.63002 RFO step: Lambda=-6.98201653D-06 EMin= 1.97456305D-03 Quartic linear search produced a step of -0.00732. Iteration 1 RMS(Cart)= 0.00437981 RMS(Int)= 0.00000859 Iteration 2 RMS(Cart)= 0.00001183 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48707 -0.00001 0.00000 -0.00002 -0.00002 2.48706 R2 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02840 R3 2.03066 0.00000 0.00000 0.00001 0.00001 2.03067 R4 2.03532 0.00000 0.00000 0.00001 0.00001 2.03532 R5 2.85165 -0.00008 0.00000 -0.00026 -0.00026 2.85139 R6 2.05410 -0.00004 0.00000 -0.00011 -0.00011 2.05399 R7 2.04785 -0.00002 0.00000 -0.00008 -0.00008 2.04777 R8 2.93241 0.00016 -0.00001 0.00065 0.00064 2.93306 R9 2.04778 0.00003 0.00001 0.00006 0.00007 2.04785 R10 2.05463 -0.00023 -0.00003 -0.00062 -0.00065 2.05398 R11 2.85195 -0.00024 -0.00010 -0.00074 -0.00084 2.85111 R12 2.02891 -0.00022 -0.00005 -0.00054 -0.00059 2.02832 R13 2.03026 0.00017 0.00005 0.00047 0.00052 2.03078 R14 2.48706 0.00005 0.00013 0.00001 0.00014 2.48720 R15 2.03498 0.00013 0.00007 0.00031 0.00037 2.03536 A1 2.12685 0.00000 0.00000 0.00000 0.00000 2.12685 A2 2.12598 0.00000 0.00000 0.00000 0.00000 2.12598 A3 2.03035 0.00000 0.00000 0.00001 0.00001 2.03036 A4 2.08920 0.00000 0.00000 -0.00003 -0.00003 2.08917 A5 2.17763 -0.00004 0.00000 -0.00020 -0.00020 2.17744 A6 2.01621 0.00004 0.00000 0.00024 0.00024 2.01645 A7 1.91249 0.00005 0.00001 0.00049 0.00050 1.91300 A8 1.92471 0.00007 0.00000 0.00054 0.00053 1.92525 A9 1.94410 -0.00011 -0.00001 -0.00048 -0.00050 1.94360 A10 1.87937 -0.00002 0.00000 -0.00007 -0.00007 1.87930 A11 1.89859 0.00002 -0.00001 0.00002 0.00001 1.89860 A12 1.90323 -0.00001 0.00001 -0.00048 -0.00047 1.90276 A13 1.90278 0.00002 0.00003 -0.00008 -0.00005 1.90273 A14 1.89758 0.00024 0.00009 0.00081 0.00089 1.89847 A15 1.94668 -0.00049 0.00004 -0.00276 -0.00271 1.94396 A16 1.87858 -0.00005 0.00004 0.00068 0.00072 1.87931 A17 1.92313 0.00030 0.00003 0.00220 0.00222 1.92536 A18 1.91363 0.00000 -0.00022 -0.00075 -0.00097 1.91266 A19 2.03061 -0.00004 -0.00013 -0.00016 -0.00029 2.03032 A20 2.12729 -0.00009 0.00008 -0.00052 -0.00044 2.12685 A21 2.12528 0.00013 0.00004 0.00069 0.00073 2.12601 A22 2.17683 0.00003 0.00007 0.00025 0.00033 2.17716 A23 2.01747 -0.00010 -0.00019 -0.00043 -0.00062 2.01685 A24 2.08875 0.00008 0.00012 0.00019 0.00030 2.08905 D1 -0.00373 -0.00001 0.00000 -0.00002 -0.00002 -0.00375 D2 -3.12665 -0.00002 0.00001 -0.00088 -0.00087 -3.12752 D3 3.14049 0.00001 0.00000 0.00054 0.00053 3.14102 D4 0.01757 0.00000 0.00000 -0.00032 -0.00032 0.01725 D5 -2.16738 -0.00002 -0.00001 -0.00117 -0.00118 -2.16855 D6 -0.10157 0.00003 0.00000 -0.00064 -0.00064 -0.10221 D7 2.01415 -0.00001 0.00000 -0.00121 -0.00121 2.01294 D8 0.99219 -0.00004 0.00000 -0.00199 -0.00199 0.99020 D9 3.05800 0.00001 0.00000 -0.00146 -0.00146 3.05654 D10 -1.10947 -0.00003 0.00001 -0.00203 -0.00202 -1.11149 D11 -1.06586 -0.00001 0.00000 -0.00227 -0.00227 -1.06813 D12 0.97753 0.00008 0.00012 -0.00104 -0.00093 0.97660 D13 3.08973 -0.00008 -0.00008 -0.00318 -0.00326 3.08647 D14 3.10750 -0.00002 0.00000 -0.00259 -0.00259 3.10491 D15 -1.13230 0.00006 0.00012 -0.00136 -0.00125 -1.13354 D16 0.97990 -0.00009 -0.00008 -0.00350 -0.00358 0.97632 D17 1.06234 0.00000 0.00000 -0.00224 -0.00224 1.06011 D18 3.10573 0.00008 0.00011 -0.00101 -0.00090 3.10483 D19 -1.06525 -0.00007 -0.00008 -0.00315 -0.00323 -1.06848 D20 2.01685 -0.00003 0.00006 -0.00677 -0.00672 2.01014 D21 -1.10716 -0.00005 0.00025 -0.00755 -0.00730 -1.11446 D22 -0.09894 0.00007 -0.00002 -0.00633 -0.00635 -0.10530 D23 3.06023 0.00005 0.00016 -0.00710 -0.00694 3.05329 D24 -2.16352 -0.00004 0.00005 -0.00804 -0.00799 -2.17151 D25 0.99566 -0.00006 0.00024 -0.00881 -0.00857 0.98708 D26 -3.12670 -0.00008 0.00013 -0.00062 -0.00049 -3.12720 D27 -0.00336 -0.00005 -0.00007 0.00017 0.00011 -0.00326 D28 0.01297 0.00018 -0.00006 0.00567 0.00561 0.01858 D29 3.13631 0.00020 -0.00026 0.00647 0.00620 -3.14067 Item Value Threshold Converged? Maximum Force 0.000490 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.012258 0.001800 NO RMS Displacement 0.004383 0.001200 NO Predicted change in Energy=-3.515720D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.945769 -0.161684 -0.649601 2 6 0 2.096637 -0.047288 0.349393 3 1 0 3.921567 -0.588956 -0.517671 4 1 0 2.701017 0.170365 -1.641859 5 1 0 2.377274 -0.392006 1.330433 6 6 0 0.705480 0.525651 0.234610 7 1 0 0.589078 1.344783 0.939505 8 1 0 0.543066 0.922408 -0.760611 9 6 0 -0.374599 -0.548173 0.533548 10 1 0 -0.285807 -1.349497 -0.190570 11 1 0 -0.185701 -0.969923 1.517337 12 6 0 -2.690944 -0.282255 -0.380638 13 1 0 -3.660926 0.177252 -0.373966 14 1 0 -2.520414 -1.024599 -1.138730 15 6 0 -1.762597 0.041934 0.494218 16 1 0 -1.970632 0.790344 1.240324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316093 0.000000 3 H 1.073382 2.091787 0.000000 4 H 1.074586 2.092303 1.824858 0.000000 5 H 2.072865 1.077045 2.416427 3.042300 0.000000 6 C 2.504626 1.508891 3.485899 2.762160 2.199504 7 H 3.216939 2.135142 4.119247 3.535956 2.523273 8 H 2.638287 2.141495 3.709111 2.449269 3.076437 9 C 3.545993 2.528202 4.423095 3.835115 2.869185 10 H 3.473427 2.768275 4.288054 3.652032 3.212824 11 H 3.892939 2.724778 4.599570 4.428760 2.633963 12 C 5.644414 4.848617 6.621038 5.555968 5.350387 13 H 6.621123 5.807168 7.622462 6.487057 6.299912 14 H 5.555451 4.948415 6.486495 5.380002 5.521258 15 C 4.849587 3.862981 5.807896 4.950067 4.245715 16 H 5.352492 4.247124 6.301668 5.524097 4.506702 6 7 8 9 10 6 C 0.000000 7 H 1.086924 0.000000 8 H 1.083632 1.752402 0.000000 9 C 1.552106 2.162581 2.163230 0.000000 10 H 2.163241 3.049859 2.484658 1.083675 0.000000 11 H 2.162484 2.508393 3.049764 1.086921 1.752439 12 C 3.544988 3.892117 3.471947 2.504376 2.638146 13 H 4.422358 4.599007 4.286992 3.485651 3.708912 14 H 3.833502 4.427412 3.649483 2.761887 2.449089 15 C 2.528395 2.725082 2.768738 1.508744 2.141477 16 H 2.871080 2.636287 3.215565 2.199654 3.076526 11 12 13 14 15 11 H 0.000000 12 C 3.217365 0.000000 13 H 4.119494 1.073339 0.000000 14 H 3.536746 1.074643 1.824849 0.000000 15 C 2.134766 1.316169 2.091819 2.092439 0.000000 16 H 2.522153 2.072881 2.416383 3.042396 1.077065 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.822553 -0.616128 0.002349 2 6 0 1.929236 0.346448 0.089139 3 1 0 3.781283 -0.544066 0.479626 4 1 0 2.632994 -1.516416 -0.552883 5 1 0 2.154889 1.234441 0.655332 6 6 0 0.558103 0.306817 -0.539493 7 1 0 0.426076 1.173783 -1.181631 8 1 0 0.452332 -0.578231 -1.155740 9 6 0 -0.558395 0.308858 0.538683 10 1 0 -0.452626 -0.573920 1.158252 11 1 0 -0.426177 1.178213 1.177539 12 6 0 -2.821860 -0.616874 -0.001361 13 1 0 -3.780716 -0.546517 -0.478540 14 1 0 -2.631544 -1.515910 0.555748 15 6 0 -1.929611 0.346672 -0.089525 16 1 0 -2.156673 1.233859 -0.656457 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4332699 1.4214953 1.3772416 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2971070768 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692602034 A.U. after 9 cycles Convg = 0.5860D-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 0.000023189 -0.000006677 -0.000004856 2 6 0.000010110 0.000083669 0.000001252 3 1 -0.000004250 -0.000021229 -0.000009701 4 1 -0.000000251 0.000000222 0.000000384 5 1 -0.000003765 0.000000654 -0.000007158 6 6 0.000144193 0.000037088 -0.000004351 7 1 -0.000009934 -0.000029862 0.000001715 8 1 -0.000017445 -0.000016338 0.000005539 9 6 -0.000102020 -0.000090936 0.000104298 10 1 0.000005855 0.000048343 0.000009995 11 1 0.000041971 0.000001667 -0.000018341 12 6 0.000016663 -0.000058857 0.000083123 13 1 -0.000029248 0.000023735 -0.000013394 14 1 0.000024124 0.000075637 -0.000007461 15 6 -0.000151855 -0.000067063 -0.000093568 16 1 0.000052663 0.000019947 -0.000047477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151855 RMS 0.000051355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000134895 RMS 0.000033315 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 9 8 10 11 12 DE= -3.01D-06 DEPred=-3.52D-06 R= 8.57D-01 SS= 1.41D+00 RLast= 2.20D-02 DXNew= 5.0454D-01 6.5890D-02 Trust test= 8.57D-01 RLast= 2.20D-02 DXMaxT set to 3.00D-01 ITU= 1 1 -1 -1 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.00201 0.00233 0.00633 0.01723 0.02369 Eigenvalues --- 0.03180 0.03198 0.03250 0.04185 0.04315 Eigenvalues --- 0.05086 0.05361 0.05450 0.08966 0.09263 Eigenvalues --- 0.12421 0.12757 0.14507 0.15987 0.16000 Eigenvalues --- 0.16001 0.16036 0.17264 0.20882 0.21993 Eigenvalues --- 0.22229 0.22933 0.27791 0.30767 0.31438 Eigenvalues --- 0.35085 0.35114 0.35231 0.35374 0.35398 Eigenvalues --- 0.35470 0.36351 0.36636 0.36647 0.36803 Eigenvalues --- 0.62693 0.62994 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-1.77518977D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87463 0.12537 Iteration 1 RMS(Cart)= 0.00123096 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48706 0.00003 0.00000 0.00003 0.00003 2.48709 R2 2.02840 0.00000 0.00000 0.00001 0.00001 2.02841 R3 2.03067 0.00000 0.00000 0.00000 0.00000 2.03067 R4 2.03532 -0.00001 0.00000 -0.00002 -0.00002 2.03530 R5 2.85139 0.00000 0.00003 -0.00005 -0.00002 2.85137 R6 2.05399 -0.00002 0.00001 -0.00007 -0.00006 2.05393 R7 2.04777 -0.00001 0.00001 -0.00003 -0.00002 2.04774 R8 2.93306 0.00013 -0.00008 0.00055 0.00047 2.93353 R9 2.04785 -0.00004 -0.00001 -0.00009 -0.00010 2.04775 R10 2.05398 -0.00001 0.00008 -0.00015 -0.00007 2.05391 R11 2.85111 0.00008 0.00011 0.00007 0.00017 2.85128 R12 2.02832 0.00004 0.00007 -0.00003 0.00005 2.02836 R13 2.03078 -0.00004 -0.00006 -0.00002 -0.00008 2.03070 R14 2.48720 -0.00006 -0.00002 -0.00013 -0.00015 2.48705 R15 2.03536 -0.00003 -0.00005 -0.00001 -0.00006 2.03530 A1 2.12685 0.00001 0.00000 0.00004 0.00004 2.12689 A2 2.12598 0.00000 0.00000 -0.00002 -0.00002 2.12595 A3 2.03036 0.00000 0.00000 -0.00002 -0.00002 2.03034 A4 2.08917 -0.00001 0.00000 -0.00004 -0.00004 2.08913 A5 2.17744 0.00002 0.00002 0.00003 0.00005 2.17749 A6 2.01645 -0.00001 -0.00003 0.00000 -0.00003 2.01642 A7 1.91300 -0.00002 -0.00006 0.00014 0.00008 1.91307 A8 1.92525 -0.00002 -0.00007 0.00006 0.00000 1.92524 A9 1.94360 0.00009 0.00006 0.00028 0.00034 1.94394 A10 1.87930 0.00002 0.00001 0.00004 0.00005 1.87935 A11 1.89860 -0.00003 0.00000 -0.00014 -0.00014 1.89846 A12 1.90276 -0.00005 0.00006 -0.00039 -0.00033 1.90243 A13 1.90273 -0.00002 0.00001 -0.00034 -0.00033 1.90240 A14 1.89847 -0.00003 -0.00011 0.00009 -0.00002 1.89845 A15 1.94396 0.00001 0.00034 -0.00046 -0.00012 1.94384 A16 1.87931 0.00001 -0.00009 0.00017 0.00008 1.87938 A17 1.92536 -0.00001 -0.00028 0.00023 -0.00005 1.92531 A18 1.91266 0.00004 0.00012 0.00033 0.00045 1.91311 A19 2.03032 0.00000 0.00004 -0.00004 0.00000 2.03031 A20 2.12685 0.00001 0.00006 0.00000 0.00005 2.12690 A21 2.12601 -0.00002 -0.00009 0.00005 -0.00005 2.12596 A22 2.17716 0.00008 -0.00004 0.00032 0.00028 2.17744 A23 2.01685 -0.00007 0.00008 -0.00047 -0.00040 2.01646 A24 2.08905 -0.00001 -0.00004 0.00014 0.00010 2.08916 D1 -0.00375 0.00001 0.00000 0.00009 0.00009 -0.00366 D2 -3.12752 0.00003 0.00011 0.00082 0.00093 -3.12659 D3 3.14102 -0.00001 -0.00007 -0.00034 -0.00040 3.14062 D4 0.01725 0.00001 0.00004 0.00039 0.00043 0.01768 D5 -2.16855 -0.00002 0.00015 -0.00148 -0.00133 -2.16989 D6 -0.10221 -0.00001 0.00008 -0.00131 -0.00123 -0.10344 D7 2.01294 -0.00002 0.00015 -0.00157 -0.00142 2.01152 D8 0.99020 0.00000 0.00025 -0.00078 -0.00053 0.98967 D9 3.05654 0.00001 0.00018 -0.00061 -0.00042 3.05612 D10 -1.11149 0.00000 0.00025 -0.00087 -0.00062 -1.11211 D11 -1.06813 0.00000 0.00028 0.00071 0.00100 -1.06713 D12 0.97660 -0.00001 0.00012 0.00078 0.00089 0.97749 D13 3.08647 0.00002 0.00041 0.00095 0.00136 3.08783 D14 3.10491 -0.00001 0.00032 0.00046 0.00079 3.10570 D15 -1.13354 -0.00003 0.00016 0.00052 0.00068 -1.13286 D16 0.97632 0.00001 0.00045 0.00070 0.00115 0.97747 D17 1.06011 0.00001 0.00028 0.00071 0.00099 1.06110 D18 3.10483 -0.00001 0.00011 0.00077 0.00089 3.10572 D19 -1.06848 0.00003 0.00041 0.00095 0.00135 -1.06713 D20 2.01014 -0.00002 0.00084 -0.00196 -0.00112 2.00902 D21 -1.11446 0.00000 0.00092 -0.00112 -0.00020 -1.11466 D22 -0.10530 0.00000 0.00080 -0.00138 -0.00058 -0.10588 D23 3.05329 0.00003 0.00087 -0.00054 0.00033 3.05363 D24 -2.17151 -0.00002 0.00100 -0.00192 -0.00092 -2.17243 D25 0.98708 0.00000 0.00107 -0.00108 -0.00001 0.98708 D26 -3.12720 0.00003 0.00006 0.00050 0.00056 -3.12663 D27 -0.00326 0.00000 -0.00001 -0.00038 -0.00039 -0.00365 D28 0.01858 -0.00004 -0.00070 0.00019 -0.00052 0.01807 D29 -3.14067 -0.00007 -0.00078 -0.00069 -0.00147 3.14105 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003176 0.001800 NO RMS Displacement 0.001231 0.001200 NO Predicted change in Energy=-2.821539D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.945051 -0.161877 -0.650320 2 6 0 2.096890 -0.046715 0.349434 3 1 0 3.920788 -0.589543 -0.519182 4 1 0 2.699336 0.169507 -1.642562 5 1 0 2.378347 -0.391120 1.330338 6 6 0 0.705474 0.525754 0.235582 7 1 0 0.589095 1.344638 0.940722 8 1 0 0.542332 0.922623 -0.759461 9 6 0 -0.374608 -0.548386 0.534667 10 1 0 -0.285179 -1.349732 -0.189272 11 1 0 -0.185788 -0.969802 1.518574 12 6 0 -2.690386 -0.282269 -0.381435 13 1 0 -3.660256 0.177544 -0.375628 14 1 0 -2.519056 -1.023860 -1.140020 15 6 0 -1.762772 0.041485 0.494244 16 1 0 -1.970997 0.790108 1.240041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316111 0.000000 3 H 1.073386 2.091832 0.000000 4 H 1.074586 2.092306 1.824852 0.000000 5 H 2.072852 1.077036 2.416448 3.042281 0.000000 6 C 2.504670 1.508882 3.485944 2.762214 2.199467 7 H 3.217380 2.135165 4.119776 3.536582 2.523110 8 H 2.638393 2.141475 3.709225 2.449433 3.076384 9 C 3.545945 2.528693 4.422976 3.834688 2.869946 10 H 3.472457 2.768089 4.286828 3.650681 3.212869 11 H 3.893456 2.725729 4.600111 4.428854 2.635355 12 C 5.643133 4.848471 6.619745 5.553706 5.351082 13 H 6.619725 5.806957 7.621106 6.484566 6.300670 14 H 5.553314 4.947752 6.484263 5.376643 5.521557 15 C 4.849226 3.863385 5.807589 4.949014 4.246772 16 H 5.352314 4.247488 6.301701 5.523274 4.507799 6 7 8 9 10 6 C 0.000000 7 H 1.086893 0.000000 8 H 1.083619 1.752400 0.000000 9 C 1.552355 2.162671 2.163195 0.000000 10 H 2.163179 3.049734 2.484650 1.083624 0.000000 11 H 2.162662 2.508185 3.049734 1.086885 1.752417 12 C 3.544782 3.892291 3.470610 2.504574 2.638451 13 H 4.422039 4.599117 4.285349 3.485843 3.709237 14 H 3.832907 4.427175 3.647700 2.762121 2.449555 15 C 2.528569 2.725588 2.767975 1.508835 2.141486 16 H 2.870943 2.636506 3.214403 2.199449 3.076334 11 12 13 14 15 11 H 0.000000 12 C 3.218035 0.000000 13 H 4.120235 1.073364 0.000000 14 H 3.537681 1.074598 1.824829 0.000000 15 C 2.135143 1.316092 2.091802 2.092306 0.000000 16 H 2.522268 2.072848 2.416448 3.042291 1.077036 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821865 -0.617039 0.002527 2 6 0 1.929522 0.346542 0.088468 3 1 0 3.780561 -0.545716 0.479990 4 1 0 2.631308 -1.517670 -0.551808 5 1 0 2.156028 1.234678 0.654078 6 6 0 0.558079 0.307541 -0.539501 7 1 0 0.426085 1.174495 -1.181612 8 1 0 0.451555 -0.577527 -1.155568 9 6 0 -0.558443 0.310018 0.539007 10 1 0 -0.452076 -0.572376 1.158933 11 1 0 -0.426282 1.179755 1.177293 12 6 0 -2.821267 -0.617617 -0.001372 13 1 0 -3.779959 -0.548150 -0.479069 14 1 0 -2.630139 -1.516761 0.555198 15 6 0 -1.929773 0.346549 -0.089245 16 1 0 -2.156977 1.233306 -0.656736 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4177758 1.4218455 1.3773838 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2941169833 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692602330 A.U. after 8 cycles Convg = 0.4386D-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 -0.000010432 -0.000019023 -0.000004929 2 6 -0.000027147 -0.000015780 0.000004995 3 1 0.000001051 0.000007145 0.000002291 4 1 0.000002433 0.000007871 0.000000433 5 1 0.000008789 0.000012545 0.000003636 6 6 0.000051727 0.000043216 -0.000008843 7 1 -0.000007937 -0.000007726 0.000006151 8 1 -0.000004888 -0.000002343 -0.000002415 9 6 -0.000015795 -0.000042379 0.000005009 10 1 -0.000001175 0.000003827 -0.000004336 11 1 0.000007650 0.000003514 0.000000523 12 6 -0.000013129 -0.000026278 -0.000013032 13 1 -0.000012703 0.000009769 -0.000000899 14 1 0.000004412 0.000008990 0.000001088 15 6 0.000018289 0.000013014 0.000015823 16 1 -0.000001145 0.000003639 -0.000005495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051727 RMS 0.000015182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000027128 RMS 0.000007316 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 9 8 10 11 12 13 DE= -2.96D-07 DEPred=-2.82D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.86D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 -1 -1 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.00208 0.00239 0.00563 0.01788 0.02352 Eigenvalues --- 0.03153 0.03196 0.03358 0.04181 0.04339 Eigenvalues --- 0.04920 0.05343 0.05498 0.08633 0.09273 Eigenvalues --- 0.12520 0.12762 0.14599 0.15952 0.16000 Eigenvalues --- 0.16002 0.16055 0.17336 0.20675 0.22000 Eigenvalues --- 0.22231 0.23714 0.26992 0.30530 0.31705 Eigenvalues --- 0.35113 0.35120 0.35227 0.35387 0.35403 Eigenvalues --- 0.35545 0.36264 0.36389 0.36648 0.36807 Eigenvalues --- 0.62941 0.63558 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-1.04350140D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05303 -0.05243 -0.00060 Iteration 1 RMS(Cart)= 0.00039471 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48709 0.00000 0.00000 0.00000 0.00000 2.48709 R2 2.02841 0.00000 0.00000 0.00000 0.00000 2.02840 R3 2.03067 0.00000 0.00000 0.00000 0.00000 2.03068 R4 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R5 2.85137 -0.00002 0.00000 -0.00007 -0.00007 2.85130 R6 2.05393 0.00000 0.00000 -0.00001 -0.00001 2.05392 R7 2.04774 0.00000 0.00000 0.00000 0.00000 2.04775 R8 2.93353 0.00003 0.00003 0.00014 0.00016 2.93369 R9 2.04775 0.00000 -0.00001 -0.00001 -0.00001 2.04774 R10 2.05391 0.00000 0.00000 -0.00001 -0.00001 2.05390 R11 2.85128 0.00001 0.00001 0.00003 0.00004 2.85132 R12 2.02836 0.00002 0.00000 0.00004 0.00005 2.02841 R13 2.03070 -0.00001 0.00000 -0.00002 -0.00003 2.03067 R14 2.48705 0.00003 -0.00001 0.00004 0.00003 2.48709 R15 2.03530 0.00000 0.00000 -0.00001 -0.00001 2.03529 A1 2.12689 0.00000 0.00000 -0.00001 0.00000 2.12689 A2 2.12595 0.00000 0.00000 0.00000 0.00000 2.12595 A3 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A4 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 A5 2.17749 -0.00001 0.00000 -0.00004 -0.00004 2.17746 A6 2.01642 0.00001 0.00000 0.00004 0.00004 2.01646 A7 1.91307 0.00001 0.00000 0.00007 0.00008 1.91315 A8 1.92524 0.00001 0.00000 0.00007 0.00007 1.92531 A9 1.94394 -0.00002 0.00002 -0.00008 -0.00006 1.94388 A10 1.87935 0.00000 0.00000 0.00007 0.00008 1.87943 A11 1.89846 0.00000 -0.00001 -0.00005 -0.00006 1.89840 A12 1.90243 0.00000 -0.00002 -0.00008 -0.00010 1.90233 A13 1.90240 0.00000 -0.00002 -0.00002 -0.00003 1.90237 A14 1.89845 -0.00001 0.00000 -0.00006 -0.00006 1.89839 A15 1.94384 -0.00001 -0.00001 -0.00009 -0.00010 1.94374 A16 1.87938 0.00000 0.00000 0.00006 0.00007 1.87945 A17 1.92531 0.00000 0.00000 0.00002 0.00002 1.92533 A18 1.91311 0.00001 0.00002 0.00008 0.00011 1.91322 A19 2.03031 0.00000 0.00000 0.00003 0.00003 2.03034 A20 2.12690 0.00000 0.00000 -0.00001 -0.00001 2.12690 A21 2.12596 0.00000 0.00000 -0.00002 -0.00002 2.12594 A22 2.17744 0.00000 0.00002 0.00000 0.00002 2.17745 A23 2.01646 0.00000 -0.00002 0.00001 -0.00002 2.01644 A24 2.08916 0.00000 0.00001 -0.00001 0.00000 2.08915 D1 -0.00366 0.00000 0.00001 -0.00003 -0.00003 -0.00368 D2 -3.12659 -0.00001 0.00005 -0.00034 -0.00029 -3.12688 D3 3.14062 0.00001 -0.00002 0.00039 0.00037 3.14098 D4 0.01768 0.00000 0.00002 0.00008 0.00010 0.01779 D5 -2.16989 -0.00001 -0.00007 -0.00075 -0.00082 -2.17071 D6 -0.10344 0.00000 -0.00007 -0.00058 -0.00064 -0.10408 D7 2.01152 0.00000 -0.00008 -0.00068 -0.00076 2.01076 D8 0.98967 -0.00001 -0.00003 -0.00105 -0.00107 0.98859 D9 3.05612 0.00000 -0.00002 -0.00087 -0.00089 3.05522 D10 -1.11211 -0.00001 -0.00003 -0.00098 -0.00101 -1.11312 D11 -1.06713 0.00000 0.00005 -0.00032 -0.00027 -1.06740 D12 0.97749 0.00000 0.00005 -0.00028 -0.00024 0.97726 D13 3.08783 0.00000 0.00007 -0.00028 -0.00021 3.08762 D14 3.10570 0.00000 0.00004 -0.00032 -0.00028 3.10542 D15 -1.13286 0.00000 0.00004 -0.00029 -0.00025 -1.13312 D16 0.97747 0.00000 0.00006 -0.00028 -0.00022 0.97725 D17 1.06110 0.00000 0.00005 -0.00034 -0.00029 1.06081 D18 3.10572 0.00000 0.00005 -0.00030 -0.00026 3.10546 D19 -1.06713 0.00000 0.00007 -0.00030 -0.00023 -1.06736 D20 2.00902 0.00000 -0.00006 0.00034 0.00028 2.00930 D21 -1.11466 0.00000 -0.00001 0.00043 0.00041 -1.11424 D22 -0.10588 0.00000 -0.00003 0.00040 0.00037 -0.10551 D23 3.05363 0.00000 0.00001 0.00049 0.00051 3.05413 D24 -2.17243 0.00000 -0.00005 0.00026 0.00021 -2.17223 D25 0.98708 0.00000 -0.00001 0.00035 0.00034 0.98742 D26 -3.12663 0.00000 0.00003 0.00011 0.00013 -3.12650 D27 -0.00365 0.00000 -0.00002 0.00001 -0.00001 -0.00366 D28 0.01807 -0.00001 -0.00002 -0.00012 -0.00014 0.01792 D29 3.14105 -0.00001 -0.00007 -0.00021 -0.00028 3.14076 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001736 0.001800 YES RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-2.842985D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0746 -DE/DX = 0.0 ! ! R4 R(2,5) 1.077 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0869 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5524 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(9,15) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0734 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0746 -DE/DX = 0.0 ! ! R14 R(12,15) 1.3161 -DE/DX = 0.0 ! ! R15 R(15,16) 1.077 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.862 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8081 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3297 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6985 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.7611 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.5325 -DE/DX = 0.0 ! ! A7 A(2,6,7) 109.611 -DE/DX = 0.0 ! ! A8 A(2,6,8) 110.3083 -DE/DX = 0.0 ! ! A9 A(2,6,9) 111.3796 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.6788 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7735 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.0011 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.9996 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.7733 -DE/DX = 0.0 ! ! A15 A(6,9,15) 111.3738 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6806 -DE/DX = 0.0 ! ! A17 A(10,9,15) 110.3121 -DE/DX = 0.0 ! ! A18 A(11,9,15) 109.613 -DE/DX = 0.0 ! ! A19 A(13,12,14) 116.3284 -DE/DX = 0.0 ! ! A20 A(13,12,15) 121.8627 -DE/DX = 0.0 ! ! A21 A(14,12,15) 121.8088 -DE/DX = 0.0 ! ! A22 A(9,15,12) 124.7579 -DE/DX = 0.0 ! ! A23 A(9,15,16) 115.5345 -DE/DX = 0.0 ! ! A24 A(12,15,16) 119.6998 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.2094 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -179.1402 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 179.944 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 1.0132 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -124.3255 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -5.9266 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) 115.2516 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) 56.7037 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 175.1026 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) -63.7192 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -61.1421 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) 56.0063 -DE/DX = 0.0 ! ! D13 D(2,6,9,15) 176.9195 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 177.9434 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.9082 -DE/DX = 0.0 ! ! D16 D(7,6,9,15) 56.005 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 60.7963 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 177.9446 -DE/DX = 0.0 ! ! D19 D(8,6,9,15) -61.1421 -DE/DX = 0.0 ! ! D20 D(6,9,15,12) 115.1085 -DE/DX = 0.0 ! ! D21 D(6,9,15,16) -63.8651 -DE/DX = 0.0 ! ! D22 D(10,9,15,12) -6.0665 -DE/DX = 0.0 ! ! D23 D(10,9,15,16) 174.9599 -DE/DX = 0.0 ! ! D24 D(11,9,15,12) -124.4712 -DE/DX = 0.0 ! ! D25 D(11,9,15,16) 56.5552 -DE/DX = 0.0 ! ! D26 D(13,12,15,9) -179.1429 -DE/DX = 0.0 ! ! D27 D(13,12,15,16) -0.2092 -DE/DX = 0.0 ! ! D28 D(14,12,15,9) 1.0351 -DE/DX = 0.0 ! ! D29 D(14,12,15,16) 179.9688 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.945051 -0.161877 -0.650320 2 6 0 2.096890 -0.046715 0.349434 3 1 0 3.920788 -0.589543 -0.519182 4 1 0 2.699336 0.169507 -1.642562 5 1 0 2.378347 -0.391120 1.330338 6 6 0 0.705474 0.525754 0.235582 7 1 0 0.589095 1.344638 0.940722 8 1 0 0.542332 0.922623 -0.759461 9 6 0 -0.374608 -0.548386 0.534667 10 1 0 -0.285179 -1.349732 -0.189272 11 1 0 -0.185788 -0.969802 1.518574 12 6 0 -2.690386 -0.282269 -0.381435 13 1 0 -3.660256 0.177544 -0.375628 14 1 0 -2.519056 -1.023860 -1.140020 15 6 0 -1.762772 0.041485 0.494244 16 1 0 -1.970997 0.790108 1.240041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316111 0.000000 3 H 1.073386 2.091832 0.000000 4 H 1.074586 2.092306 1.824852 0.000000 5 H 2.072852 1.077036 2.416448 3.042281 0.000000 6 C 2.504670 1.508882 3.485944 2.762214 2.199467 7 H 3.217380 2.135165 4.119776 3.536582 2.523110 8 H 2.638393 2.141475 3.709225 2.449433 3.076384 9 C 3.545945 2.528693 4.422976 3.834688 2.869946 10 H 3.472457 2.768089 4.286828 3.650681 3.212869 11 H 3.893456 2.725729 4.600111 4.428854 2.635355 12 C 5.643133 4.848471 6.619745 5.553706 5.351082 13 H 6.619725 5.806957 7.621106 6.484566 6.300670 14 H 5.553314 4.947752 6.484263 5.376643 5.521557 15 C 4.849226 3.863385 5.807589 4.949014 4.246772 16 H 5.352314 4.247488 6.301701 5.523274 4.507799 6 7 8 9 10 6 C 0.000000 7 H 1.086893 0.000000 8 H 1.083619 1.752400 0.000000 9 C 1.552355 2.162671 2.163195 0.000000 10 H 2.163179 3.049734 2.484650 1.083624 0.000000 11 H 2.162662 2.508185 3.049734 1.086885 1.752417 12 C 3.544782 3.892291 3.470610 2.504574 2.638451 13 H 4.422039 4.599117 4.285349 3.485843 3.709237 14 H 3.832907 4.427175 3.647700 2.762121 2.449555 15 C 2.528569 2.725588 2.767975 1.508835 2.141486 16 H 2.870943 2.636506 3.214403 2.199449 3.076334 11 12 13 14 15 11 H 0.000000 12 C 3.218035 0.000000 13 H 4.120235 1.073364 0.000000 14 H 3.537681 1.074598 1.824829 0.000000 15 C 2.135143 1.316092 2.091802 2.092306 0.000000 16 H 2.522268 2.072848 2.416448 3.042291 1.077036 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821865 -0.617039 0.002527 2 6 0 1.929522 0.346542 0.088468 3 1 0 3.780561 -0.545716 0.479990 4 1 0 2.631308 -1.517670 -0.551808 5 1 0 2.156028 1.234678 0.654078 6 6 0 0.558079 0.307541 -0.539501 7 1 0 0.426085 1.174495 -1.181612 8 1 0 0.451555 -0.577527 -1.155568 9 6 0 -0.558443 0.310018 0.539007 10 1 0 -0.452076 -0.572376 1.158933 11 1 0 -0.426282 1.179755 1.177293 12 6 0 -2.821267 -0.617617 -0.001372 13 1 0 -3.779959 -0.548150 -0.479069 14 1 0 -2.630139 -1.516761 0.555198 15 6 0 -1.929773 0.346549 -0.089245 16 1 0 -2.156977 1.233306 -0.656736 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4177758 1.4218455 1.3773838 ********************************************************************** 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 -- -11.17263 -11.17240 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09901 -1.05385 -0.97654 -0.86591 Alpha occ. eigenvalues -- -0.75997 -0.75535 -0.66086 -0.63382 -0.60302 Alpha occ. eigenvalues -- -0.59557 -0.54879 -0.51606 -0.50735 -0.48285 Alpha occ. eigenvalues -- -0.46332 -0.37325 -0.35182 Alpha virt. eigenvalues -- 0.18369 0.19669 0.27888 0.29811 0.30483 Alpha virt. eigenvalues -- 0.30700 0.33667 0.35884 0.36284 0.36850 Alpha virt. eigenvalues -- 0.38331 0.39353 0.43980 0.51373 0.52700 Alpha virt. eigenvalues -- 0.60499 0.60504 0.86232 0.89315 0.93993 Alpha virt. eigenvalues -- 0.95003 0.97505 0.99924 1.01449 1.02001 Alpha virt. eigenvalues -- 1.08616 1.10576 1.12083 1.12153 1.12710 Alpha virt. eigenvalues -- 1.16556 1.19382 1.28793 1.31666 1.34270 Alpha virt. eigenvalues -- 1.36632 1.38631 1.39102 1.41124 1.41358 Alpha virt. eigenvalues -- 1.45482 1.47156 1.62021 1.64190 1.73397 Alpha virt. eigenvalues -- 1.73434 1.79830 1.99837 2.14829 2.23381 Alpha virt. eigenvalues -- 2.53136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194321 0.545332 0.396081 0.399766 -0.040749 -0.079728 2 C 0.545332 5.269409 -0.051329 -0.054730 0.397876 0.272570 3 H 0.396081 -0.051329 0.466466 -0.021614 -0.002133 0.002631 4 H 0.399766 -0.054730 -0.021614 0.468200 0.002314 -0.001869 5 H -0.040749 0.397876 -0.002133 0.002314 0.460098 -0.040306 6 C -0.079728 0.272570 0.002631 -0.001869 -0.040306 5.464861 7 H 0.000956 -0.048122 -0.000062 0.000058 -0.000482 0.385489 8 H 0.001739 -0.047384 0.000057 0.002200 0.002135 0.389212 9 C 0.000825 -0.081813 -0.000068 0.000054 -0.000075 0.233673 10 H 0.000838 0.000414 -0.000009 0.000054 0.000192 -0.042668 11 H 0.000192 0.000338 0.000000 0.000004 0.001581 -0.050090 12 C 0.000000 -0.000035 0.000000 0.000000 0.000000 0.000818 13 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000068 14 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000055 15 C -0.000035 0.004568 0.000001 -0.000002 -0.000063 -0.081863 16 H 0.000000 -0.000063 0.000000 0.000000 0.000002 -0.000067 7 8 9 10 11 12 1 C 0.000956 0.001739 0.000825 0.000838 0.000192 0.000000 2 C -0.048122 -0.047384 -0.081813 0.000414 0.000338 -0.000035 3 H -0.000062 0.000057 -0.000068 -0.000009 0.000000 0.000000 4 H 0.000058 0.002200 0.000054 0.000054 0.000004 0.000000 5 H -0.000482 0.002135 -0.000075 0.000192 0.001581 0.000000 6 C 0.385489 0.389212 0.233673 -0.042668 -0.050090 0.000818 7 H 0.512190 -0.022519 -0.050094 0.003075 -0.000968 0.000192 8 H -0.022519 0.488047 -0.042663 -0.001120 0.003075 0.000844 9 C -0.050094 -0.042663 5.464870 0.389218 0.385500 -0.079776 10 H 0.003075 -0.001120 0.389218 0.488041 -0.022521 0.001736 11 H -0.000968 0.003075 0.385500 -0.022521 0.512193 0.000967 12 C 0.000192 0.000844 -0.079776 0.001736 0.000967 5.194356 13 H 0.000000 -0.000009 0.002631 0.000057 -0.000062 0.396084 14 H 0.000004 0.000055 -0.001870 0.002200 0.000057 0.399769 15 C 0.000340 0.000412 0.272611 -0.047375 -0.048107 0.545293 16 H 0.001575 0.000191 -0.040300 0.002134 -0.000490 -0.040748 13 14 15 16 1 C 0.000000 0.000000 -0.000035 0.000000 2 C 0.000001 -0.000002 0.004568 -0.000063 3 H 0.000000 0.000000 0.000001 0.000000 4 H 0.000000 0.000000 -0.000002 0.000000 5 H 0.000000 0.000000 -0.000063 0.000002 6 C -0.000068 0.000055 -0.081863 -0.000067 7 H 0.000000 0.000004 0.000340 0.001575 8 H -0.000009 0.000055 0.000412 0.000191 9 C 0.002631 -0.001870 0.272611 -0.040300 10 H 0.000057 0.002200 -0.047375 0.002134 11 H -0.000062 0.000057 -0.048107 -0.000490 12 C 0.396084 0.399769 0.545293 -0.040748 13 H 0.466457 -0.021615 -0.051327 -0.002133 14 H -0.021615 0.468202 -0.054732 0.002314 15 C -0.051327 -0.054732 5.269446 0.397888 16 H -0.002133 0.002314 0.397888 0.460070 Mulliken atomic charges: 1 1 C -0.419537 2 C -0.207030 3 H 0.209979 4 H 0.205566 5 H 0.219609 6 C -0.452649 7 H 0.218368 8 H 0.225730 9 C -0.452724 10 H 0.225735 11 H 0.218330 12 C -0.419500 13 H 0.209984 14 H 0.205564 15 C -0.207054 16 H 0.219627 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003992 2 C 0.012579 6 C -0.008550 9 C -0.008658 12 C -0.003952 15 C 0.012573 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 895.0226 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.2020 Z= -0.0001 Tot= 0.2020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1935 YY= -37.1350 ZZ= -40.7005 XY= 0.0018 XZ= 1.8688 YZ= -0.0037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1839 YY= 1.8747 ZZ= -1.6908 XY= 0.0018 XZ= 1.8688 YZ= -0.0037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0042 YYY= 0.0835 ZZZ= -0.0014 XYY= 0.0079 XXY= -4.8179 XXZ= 0.0023 XZZ= -0.0129 YZZ= 0.7234 YYZ= 0.0017 XYZ= 5.0286 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.4323 YYYY= -120.6241 ZZZZ= -94.9223 XXXY= 0.0503 XXXZ= 41.5675 YYYX= -0.0118 YYYZ= 0.0049 ZZZX= 1.2348 ZZZY= -0.0227 XXYY= -185.2834 XXZZ= -198.7058 YYZZ= -33.6354 XXYZ= -0.0134 YYXZ= -1.9458 ZZXY= 0.0073 N-N= 2.132941169833D+02 E-N=-9.647688763064D+02 KE= 2.312829776080D+02 1|1|UNPC-CHWS-LAP86|FOpt|RHF|3-21G|C6H10|MF2310|04-Mar-2013|0||# opt h f/3-21g geom=connectivity||Title Card Required||0,1|C,2.9450514858,-0. 1618771129,-0.6503201177|C,2.0968904331,-0.0467145707,0.3494344067|H,3 .9207881307,-0.5895426704,-0.5191824521|H,2.6993360589,0.16950667,-1.6 425623978|H,2.3783474622,-0.3911203024,1.3303382753|C,0.7054735779,0.5 257543293,0.2355824233|H,0.589095265,1.3446382701,0.9407224045|H,0.542 3316796,0.9226232747,-0.7594607815|C,-0.3746078565,-0.5483859997,0.534 6673923|H,-0.285179435,-1.3497318413,-0.189272299|H,-0.1857878243,-0.9 698024957,1.5185744361|C,-2.6903864537,-0.2822694078,-0.3814345528|H,- 3.6602563206,0.1775435773,-0.3756283653|H,-2.5190561008,-1.0238596587, -1.1400198493|C,-1.7627723339,0.0414853968,0.4942440503|H,-1.970996638 5,0.7901077815,1.2400411669||Version=EM64W-G09RevC.01|State=1-A|HF=-23 1.6926023|RMSD=4.386e-009|RMSF=1.518e-005|Dipole=0.0031608,0.0180495,0 .0773349|Quadrupole=-0.0456122,-1.1785445,1.2241567,-1.2999803,0.36579 87,0.6578278|PG=C01 [X(C6H10)]||@ I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 12:48:45 2013.