Entering Link 1 = C:\G09W\l1.exe PID= 3912. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 09-Feb-2011 ****************************************** %chk=F:\Computational Lab\Mod 3\15hexadiene_react_gauche_6.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; ---------------------------- 1,5-hexadiene React_Gauche_6 ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.51064 -0.43857 -0.2994 H -1.23848 -1.11727 0.48953 C -2.59272 -0.672 -1.0118 H -3.2201 -1.5232 -0.82714 H -2.89529 -0.02259 -1.81296 C -0.59757 0.74749 -0.49748 H -1.16223 1.66402 -0.36505 H -0.20038 0.74246 -1.50741 C 0.59765 0.74762 0.49764 H 1.1623 1.66413 0.36493 H 0.2005 0.74286 1.50757 C 1.51077 -0.43846 0.2998 H 2.50174 -0.34455 0.70755 C 1.16513 -1.54923 -0.31636 H 0.18764 -1.6802 -0.74357 H 1.84476 -2.37324 -0.42295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0757 estimate D2E/DX2 ! ! R2 R(1,3) 1.3164 estimate D2E/DX2 ! ! R3 R(1,6) 1.5099 estimate D2E/DX2 ! ! R4 R(3,4) 1.0734 estimate D2E/DX2 ! ! R5 R(3,5) 1.0748 estimate D2E/DX2 ! ! R6 R(6,7) 1.0846 estimate D2E/DX2 ! ! R7 R(6,8) 1.0852 estimate D2E/DX2 ! ! R8 R(6,9) 1.5553 estimate D2E/DX2 ! ! R9 R(9,10) 1.0846 estimate D2E/DX2 ! ! R10 R(9,11) 1.0852 estimate D2E/DX2 ! ! R11 R(9,12) 1.5099 estimate D2E/DX2 ! ! R12 R(12,13) 1.0757 estimate D2E/DX2 ! ! R13 R(12,14) 1.3164 estimate D2E/DX2 ! ! R14 R(14,15) 1.0748 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.5376 estimate D2E/DX2 ! ! A2 A(2,1,6) 116.0307 estimate D2E/DX2 ! ! A3 A(3,1,6) 124.4295 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.8671 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.8484 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.2843 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.448 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.8633 estimate D2E/DX2 ! ! A9 A(1,6,9) 112.3874 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.9438 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.7775 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3109 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.7758 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.313 estimate D2E/DX2 ! ! A15 A(6,9,12) 112.387 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.944 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4461 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.8652 estimate D2E/DX2 ! ! A19 A(9,12,13) 116.0328 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.4289 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.5361 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8478 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8682 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2837 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.2347 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.5529 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -179.2091 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 1.0033 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -120.4351 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 121.2082 estimate D2E/DX2 ! ! D7 D(2,1,6,9) 0.5385 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 59.0263 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -59.3303 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 180.0 estimate D2E/DX2 ! ! D11 D(1,6,9,10) -174.9784 estimate D2E/DX2 ! ! D12 D(1,6,9,11) -57.8955 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 63.6677 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -53.6205 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 63.4623 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -174.9744 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 63.4619 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -179.4552 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -57.892 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 160.5431 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -20.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 39.5732 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -140.9699 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -78.7835 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 100.6734 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 1.0037 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.2018 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.5572 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.2373 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510635 -0.438569 -0.299398 2 1 0 -1.238483 -1.117265 0.489530 3 6 0 -2.592718 -0.671997 -1.011799 4 1 0 -3.220104 -1.523198 -0.827141 5 1 0 -2.895292 -0.022589 -1.812965 6 6 0 -0.597570 0.747493 -0.497481 7 1 0 -1.162234 1.664020 -0.365047 8 1 0 -0.200380 0.742462 -1.507410 9 6 0 0.597652 0.747625 0.497635 10 1 0 1.162302 1.664128 0.364932 11 1 0 0.200505 0.742860 1.507566 12 6 0 1.510770 -0.438463 0.299797 13 1 0 2.501742 -0.344553 0.707552 14 6 0 1.165134 -1.549231 -0.316365 15 1 0 0.187638 -1.680205 -0.743569 16 1 0 1.844764 -2.373241 -0.422949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075687 0.000000 3 C 1.316399 2.070315 0.000000 4 H 2.092179 2.413550 1.073431 0.000000 5 H 2.093132 3.040529 1.074779 1.824603 0.000000 6 C 1.509857 2.205059 2.502018 3.484594 2.757364 7 H 2.132270 2.910612 2.814525 3.821874 2.818618 8 H 2.137966 2.919591 2.823050 3.835977 2.818017 9 C 2.546997 2.617111 3.804232 4.635399 4.258258 10 H 3.465150 3.676336 4.631744 5.548475 4.904317 11 H 2.754795 2.562645 4.018845 4.720851 4.603889 12 C 3.080247 2.838162 4.314329 4.982751 4.904090 13 H 4.137868 3.825428 5.386735 6.040199 5.965286 14 C 2.897170 2.571660 3.921048 4.414961 4.588846 15 H 2.150134 1.967551 2.969648 3.412381 3.660021 16 H 3.875167 3.452029 4.788760 5.151585 5.470452 6 7 8 9 10 6 C 0.000000 7 H 1.084623 0.000000 8 H 1.085239 1.754829 0.000000 9 C 1.555253 2.163608 2.158029 0.000000 10 H 2.163591 2.436460 2.492395 1.084629 0.000000 11 H 2.158045 2.492443 3.041511 1.085223 1.754823 12 C 2.547006 3.465170 2.754744 1.509877 2.132267 13 H 3.500057 4.313879 3.659114 2.205102 2.438502 14 C 2.900839 3.967870 2.921484 2.502034 3.284791 15 H 2.563362 3.626193 2.569694 2.757364 3.655586 16 H 3.963525 5.034369 3.881530 3.484619 4.169756 11 12 13 14 15 11 H 0.000000 12 C 2.137995 0.000000 13 H 2.667992 1.075690 0.000000 14 C 3.083977 1.316406 2.070308 0.000000 15 H 3.307418 2.093135 3.040525 1.074782 0.000000 16 H 4.017532 2.092195 2.413550 1.073429 1.824599 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230409 0.119828 0.323672 2 1 0 0.742936 0.631959 1.134347 3 6 0 2.468297 0.436387 0.006923 4 1 0 3.013402 1.193175 0.538324 5 1 0 2.988250 -0.046298 -0.800426 6 6 0 0.416858 -0.944928 -0.372100 7 1 0 0.926150 -1.899108 -0.291064 8 1 0 0.320886 -0.705629 -1.426268 9 6 0 -1.010641 -1.086764 0.228682 10 1 0 -1.509874 -1.921732 -0.250918 11 1 0 -0.914765 -1.316500 1.284967 12 6 0 -1.837215 0.163863 0.048587 13 1 0 -2.902461 0.042326 0.135691 14 6 0 -1.337750 1.358002 -0.191188 15 1 0 -0.280143 1.520559 -0.292171 16 1 0 -1.964125 2.222917 -0.299940 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4099998 2.3706895 1.8618679 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0537726003 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.679743984 A.U. after 12 cycles Convg = 0.3447D-08 -V/T = 2.0014 ********************************************************************** 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 -- -11.17116 -11.17027 -11.16927 -11.16667 -11.15392 Alpha occ. eigenvalues -- -11.15155 -1.10495 -1.04561 -0.97524 -0.87482 Alpha occ. eigenvalues -- -0.76219 -0.74420 -0.65796 -0.62457 -0.62249 Alpha occ. eigenvalues -- -0.58671 -0.54767 -0.53658 -0.50023 -0.47248 Alpha occ. eigenvalues -- -0.46309 -0.36244 -0.35326 Alpha virt. eigenvalues -- 0.18212 0.19143 0.27786 0.30076 0.31460 Alpha virt. eigenvalues -- 0.32378 0.34561 0.35332 0.37172 0.38066 Alpha virt. eigenvalues -- 0.39692 0.40478 0.43364 0.50314 0.51638 Alpha virt. eigenvalues -- 0.58348 0.61523 0.85288 0.92739 0.92837 Alpha virt. eigenvalues -- 0.96715 1.00800 1.01905 1.03033 1.06750 Alpha virt. eigenvalues -- 1.07498 1.09717 1.11979 1.12660 1.17075 Alpha virt. eigenvalues -- 1.18225 1.24205 1.31022 1.34161 1.35533 Alpha virt. eigenvalues -- 1.35803 1.37758 1.40975 1.42172 1.42975 Alpha virt. eigenvalues -- 1.46406 1.48378 1.57680 1.67529 1.69610 Alpha virt. eigenvalues -- 1.73225 1.78003 2.02823 2.08840 2.28736 Alpha virt. eigenvalues -- 2.61462 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.354002 0.404953 0.543912 -0.050969 -0.057249 0.248814 2 H 0.404953 0.442141 -0.039593 -0.002067 0.002205 -0.039026 3 C 0.543912 -0.039593 5.203028 0.397845 0.401868 -0.082324 4 H -0.050969 -0.002067 0.397845 0.465117 -0.021618 0.002467 5 H -0.057249 0.002205 0.401868 -0.021618 0.471091 -0.000802 6 C 0.248814 -0.039026 -0.082324 0.002467 -0.000802 5.449225 7 H -0.048217 0.001556 -0.001983 -0.000019 0.000758 0.390594 8 H -0.049484 0.001931 -0.001401 -0.000026 0.000827 0.384931 9 C -0.078849 -0.004308 0.002617 -0.000068 0.000001 0.268197 10 H 0.003592 0.000102 -0.000040 0.000000 0.000000 -0.038124 11 H -0.001224 0.000800 -0.000007 0.000000 0.000003 -0.044393 12 C 0.004129 0.001905 0.000086 0.000004 0.000001 -0.083978 13 H -0.000087 -0.000038 0.000000 0.000000 0.000000 0.002317 14 C -0.019477 -0.003254 -0.001378 -0.000020 -0.000020 -0.003859 15 H -0.008385 -0.006661 0.001024 0.000120 -0.000006 -0.003755 16 H 0.000191 0.000159 0.000012 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.048217 -0.049484 -0.078849 0.003592 -0.001224 0.004129 2 H 0.001556 0.001931 -0.004308 0.000102 0.000800 0.001905 3 C -0.001983 -0.001401 0.002617 -0.000040 -0.000007 0.000086 4 H -0.000019 -0.000026 -0.000068 0.000000 0.000000 0.000004 5 H 0.000758 0.000827 0.000001 0.000000 0.000003 0.000001 6 C 0.390594 0.384931 0.268197 -0.038124 -0.044393 -0.083978 7 H 0.486926 -0.021288 -0.038990 -0.002421 -0.000636 0.003560 8 H -0.021288 0.491409 -0.044072 -0.001648 0.003341 -0.000371 9 C -0.038990 -0.044072 5.431560 0.392252 0.381565 0.262682 10 H -0.002421 -0.001648 0.392252 0.498396 -0.025220 -0.046884 11 H -0.000636 0.003341 0.381565 -0.025220 0.507977 -0.048656 12 C 0.003560 -0.000371 0.262682 -0.046884 -0.048656 5.284270 13 H -0.000028 0.000000 -0.038042 -0.001743 0.000387 0.404993 14 C -0.000040 0.002496 -0.076994 0.002216 -0.000145 0.535376 15 H 0.000198 -0.000195 -0.001736 -0.000055 0.000202 -0.053162 16 H 0.000000 -0.000028 0.002608 -0.000051 -0.000059 -0.049619 13 14 15 16 1 C -0.000087 -0.019477 -0.008385 0.000191 2 H -0.000038 -0.003254 -0.006661 0.000159 3 C 0.000000 -0.001378 0.001024 0.000012 4 H 0.000000 -0.000020 0.000120 0.000000 5 H 0.000000 -0.000020 -0.000006 0.000000 6 C 0.002317 -0.003859 -0.003755 0.000000 7 H -0.000028 -0.000040 0.000198 0.000000 8 H 0.000000 0.002496 -0.000195 -0.000028 9 C -0.038042 -0.076994 -0.001736 0.002608 10 H -0.001743 0.002216 -0.000055 -0.000051 11 H 0.000387 -0.000145 0.000202 -0.000059 12 C 0.404993 0.535376 -0.053162 -0.049619 13 H 0.453648 -0.042818 0.002086 -0.002498 14 C -0.042818 5.259913 0.396392 0.396974 15 H 0.002086 0.396392 0.448646 -0.019963 16 H -0.002498 0.396974 -0.019963 0.462296 Mulliken atomic charges: 1 1 C -0.245651 2 H 0.239196 3 C -0.423665 4 H 0.209236 5 H 0.202939 6 C -0.450284 7 H 0.230029 8 H 0.233578 9 C -0.458423 10 H 0.219629 11 H 0.226065 12 C -0.214336 13 H 0.221822 14 C -0.445363 15 H 0.245250 16 H 0.209978 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006455 3 C -0.011490 6 C 0.013323 9 C -0.012729 12 C 0.007486 14 C 0.009865 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 695.5221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2233 Y= -0.4066 Z= 0.0234 Tot= 0.4645 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9232 YY= -37.8674 ZZ= -40.4779 XY= 0.9762 XZ= -0.9404 YZ= 0.8471 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8330 YY= 0.8888 ZZ= -1.7218 XY= 0.9762 XZ= -0.9404 YZ= 0.8471 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0217 YYY= 0.3125 ZZZ= 0.4157 XYY= -1.6281 XXY= 2.1258 XXZ= -2.1579 XZZ= 2.1954 YZZ= -1.5326 YYZ= -0.2264 XYZ= 2.9101 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -600.5685 YYYY= -241.3452 ZZZZ= -76.8812 XXXY= 9.5646 XXXZ= -9.5867 YYYX= -4.9033 YYYZ= 0.7433 ZZZX= -3.3992 ZZZY= 1.4468 XXYY= -140.4218 XXZZ= -125.1633 YYZZ= -56.7089 XXYZ= 5.8725 YYXZ= 4.4649 ZZXY= 3.4820 N-N= 2.230537726003D+02 E-N=-9.843793541110D+02 KE= 2.313469803659D+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 -0.013023768 0.000162985 0.005464631 2 1 -0.005320371 0.003353444 0.001580798 3 6 -0.000092973 -0.000571830 -0.000539245 4 1 0.000040593 0.000088529 0.000178002 5 1 -0.000188253 0.000016600 -0.000572484 6 6 0.009212870 0.003248212 0.003182472 7 1 -0.000217365 0.000264747 -0.000309160 8 1 -0.000648162 0.000949714 0.000052319 9 6 -0.008410006 0.000900005 -0.009290869 10 1 0.000060837 0.000121862 0.001343628 11 1 0.001926536 0.001231397 0.002470493 12 6 0.001418653 -0.002568066 0.000983671 13 1 -0.000364459 -0.000371574 0.001743876 14 6 0.003660504 -0.004558240 -0.005137316 15 1 0.010584808 -0.002917613 -0.001516758 16 1 0.001360554 0.000649828 0.000365941 ------------------------------------------------------------------- Cartesian Forces: Max 0.013023768 RMS 0.003871399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040907709 RMS 0.009640051 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 0.00635 0.00636 0.01699 0.01699 Eigenvalues --- 0.03195 0.03195 0.03195 0.03195 0.04113 Eigenvalues --- 0.04113 0.05437 0.05437 0.09234 0.09234 Eigenvalues --- 0.12776 0.12776 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21991 0.21991 Eigenvalues --- 0.22000 0.22000 0.27209 0.31363 0.31365 Eigenvalues --- 0.35369 0.35371 0.35441 0.35442 0.36520 Eigenvalues --- 0.36521 0.36632 0.36633 0.36800 0.36800 Eigenvalues --- 0.62835 0.62837 RFO step: Lambda=-3.66672713D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.961 Iteration 1 RMS(Cart)= 0.32414814 RMS(Int)= 0.02292093 Iteration 2 RMS(Cart)= 0.04826292 RMS(Int)= 0.00137715 Iteration 3 RMS(Cart)= 0.00142982 RMS(Int)= 0.00129686 Iteration 4 RMS(Cart)= 0.00000179 RMS(Int)= 0.00129686 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00129686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03275 -0.00230 0.00000 -0.00551 -0.00551 2.02725 R2 2.48763 0.00079 0.00000 0.00114 0.00114 2.48877 R3 2.85322 0.00964 0.00000 0.02647 0.02647 2.87968 R4 2.02849 -0.00006 0.00000 -0.00015 -0.00015 2.02834 R5 2.03104 0.00049 0.00000 0.00117 0.00117 2.03221 R6 2.04964 0.00030 0.00000 0.00074 0.00074 2.05038 R7 2.05080 -0.00029 0.00000 -0.00071 -0.00071 2.05009 R8 2.93900 0.00208 0.00000 0.00649 0.00649 2.94549 R9 2.04965 -0.00003 0.00000 -0.00007 -0.00007 2.04958 R10 2.05077 0.00159 0.00000 0.00391 0.00391 2.05469 R11 2.85325 0.01821 0.00000 0.04998 0.04998 2.90323 R12 2.03276 0.00029 0.00000 0.00070 0.00070 2.03346 R13 2.48765 0.00461 0.00000 0.00666 0.00666 2.49430 R14 2.03104 -0.00867 0.00000 -0.02068 -0.02068 2.01037 R15 2.02849 0.00033 0.00000 0.00077 0.00077 2.02926 A1 2.08633 -0.00157 0.00000 -0.00830 -0.00844 2.07789 A2 2.02512 0.00252 0.00000 0.01172 0.01157 2.03668 A3 2.17170 -0.00097 0.00000 -0.00367 -0.00382 2.16788 A4 2.12698 -0.00034 0.00000 -0.00166 -0.00166 2.12532 A5 2.12665 0.00041 0.00000 0.00202 0.00202 2.12867 A6 2.02954 -0.00007 0.00000 -0.00036 -0.00036 2.02919 A7 1.91023 -0.01204 0.00000 -0.07949 -0.07816 1.83207 A8 1.91748 0.00216 0.00000 0.04716 0.04524 1.96272 A9 1.96153 0.01668 0.00000 0.06668 0.06528 2.02681 A10 1.88398 0.00171 0.00000 -0.00838 -0.00781 1.87617 A11 1.89853 -0.00309 0.00000 -0.02485 -0.02371 1.87482 A12 1.89038 -0.00586 0.00000 -0.00358 -0.00694 1.88344 A13 1.89850 -0.00756 0.00000 -0.02718 -0.02396 1.87454 A14 1.89042 -0.01324 0.00000 -0.03411 -0.03902 1.85140 A15 1.96152 0.04091 0.00000 0.16370 0.16243 2.12396 A16 1.88398 0.00405 0.00000 -0.02130 -0.02319 1.86078 A17 1.91019 -0.01926 0.00000 -0.09738 -0.09624 1.81395 A18 1.91751 -0.00603 0.00000 0.01008 0.00643 1.92394 A19 2.02515 -0.01852 0.00000 -0.06966 -0.06995 1.95520 A20 2.17169 0.03635 0.00000 0.13622 0.13593 2.30762 A21 2.08630 -0.01781 0.00000 -0.06618 -0.06648 2.01982 A22 2.12665 0.00891 0.00000 0.04351 0.04320 2.16984 A23 2.12700 -0.00595 0.00000 -0.02912 -0.02943 2.09757 A24 2.02953 -0.00297 0.00000 -0.01453 -0.01485 2.01469 D1 0.00410 -0.00079 0.00000 -0.01479 -0.01469 -0.01059 D2 -3.13379 -0.00069 0.00000 -0.01338 -0.01328 3.13612 D3 -3.12779 0.00104 0.00000 0.01819 0.01809 -3.10970 D4 0.01751 0.00114 0.00000 0.01960 0.01950 0.03701 D5 -2.10199 0.00210 0.00000 0.06649 0.06664 -2.03535 D6 2.11548 0.00597 0.00000 0.09637 0.09787 2.21335 D7 0.00940 0.00084 0.00000 0.02393 0.02248 0.03188 D8 1.03020 0.00030 0.00000 0.03446 0.03447 1.06468 D9 -1.03551 0.00417 0.00000 0.06434 0.06570 -0.96981 D10 3.14159 -0.00096 0.00000 -0.00810 -0.00968 3.13191 D11 -3.05395 0.01195 0.00000 0.19986 0.20006 -2.85389 D12 -1.01047 0.00534 0.00000 0.14092 0.14128 -0.86919 D13 1.11121 0.01490 0.00000 0.23518 0.23511 1.34632 D14 -0.93585 0.00545 0.00000 0.12574 0.12562 -0.81024 D15 1.10763 -0.00116 0.00000 0.06680 0.06684 1.17447 D16 -3.05388 0.00840 0.00000 0.16106 0.16067 -2.89321 D17 1.10762 0.00256 0.00000 0.10025 0.10028 1.20790 D18 -3.13208 -0.00405 0.00000 0.04131 0.04150 -3.09058 D19 -1.01041 0.00551 0.00000 0.13558 0.13533 -0.87508 D20 2.80201 0.00224 0.00000 0.04976 0.04662 2.84863 D21 -0.34907 0.00488 0.00000 0.09684 0.09377 -0.25529 D22 0.69068 -0.00181 0.00000 0.04372 0.04574 0.73643 D23 -2.46039 0.00083 0.00000 0.09081 0.09290 -2.36749 D24 -1.37503 0.00843 0.00000 0.12221 0.12323 -1.25181 D25 1.75708 0.01106 0.00000 0.16930 0.17038 1.92746 D26 0.01752 0.00180 0.00000 0.02006 0.02010 0.03762 D27 -3.12766 -0.00168 0.00000 -0.02875 -0.02869 3.12683 D28 -3.13386 0.00454 0.00000 0.06872 0.06866 -3.06520 D29 0.00414 0.00105 0.00000 0.01991 0.01987 0.02401 Item Value Threshold Converged? Maximum Force 0.040908 0.000450 NO RMS Force 0.009640 0.000300 NO Maximum Displacement 1.304249 0.001800 NO RMS Displacement 0.357325 0.001200 NO Predicted change in Energy=-2.518764D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.791566 -0.359524 -0.261235 2 1 0 -1.664887 -1.001646 0.588748 3 6 0 -2.897488 -0.448463 -0.970824 4 1 0 -3.670318 -1.152304 -0.727053 5 1 0 -3.075325 0.175456 -1.828482 6 6 0 -0.677851 0.644526 -0.532678 7 1 0 -1.143398 1.617682 -0.416556 8 1 0 -0.301971 0.581896 -1.548411 9 6 0 0.543408 0.593120 0.434476 10 1 0 1.092224 1.520761 0.313569 11 1 0 0.131394 0.604514 1.440617 12 6 0 1.622775 -0.493568 0.314587 13 1 0 2.520885 -0.230610 0.845771 14 6 0 1.657133 -1.641565 -0.335901 15 1 0 0.873131 -2.002208 -0.958021 16 1 0 2.534943 -2.258790 -0.295714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072772 0.000000 3 C 1.317001 2.063391 0.000000 4 H 2.091697 2.403287 1.073351 0.000000 5 H 2.095353 3.036100 1.075397 1.824858 0.000000 6 C 1.523862 2.222997 2.512645 3.495889 2.765324 7 H 2.086526 2.853676 2.766406 3.762254 2.793903 8 H 2.182197 2.988744 2.851659 3.876576 2.816936 9 C 2.616036 2.728304 3.859991 4.706500 4.288432 10 H 3.490289 3.746989 4.630909 5.559675 4.875110 11 H 2.742890 2.555789 4.012223 4.715742 4.599364 12 C 3.465149 3.337967 4.699690 5.434683 5.206964 13 H 4.454134 4.263947 5.718937 6.454014 6.215632 14 C 3.680045 3.507176 4.750915 5.364151 5.284461 15 H 3.206950 3.136104 4.078217 4.628025 4.592409 16 H 4.725153 4.472275 5.765792 6.317882 6.304763 6 7 8 9 10 6 C 0.000000 7 H 1.085012 0.000000 8 H 1.084860 1.749842 0.000000 9 C 1.558687 2.149255 2.155604 0.000000 10 H 2.148742 2.353823 2.508429 1.084590 0.000000 11 H 2.133160 2.469959 3.020365 1.087293 1.741534 12 C 2.702960 3.555792 2.886524 1.536325 2.083028 13 H 3.591364 4.293789 3.789562 2.181309 2.321984 14 C 3.273696 4.297926 3.201881 2.612983 3.277383 15 H 3.097041 4.178896 2.899485 2.963695 3.751833 16 H 4.336755 5.345262 4.205570 3.554261 4.091169 11 12 13 14 15 11 H 0.000000 12 C 2.167474 0.000000 13 H 2.600181 1.076060 0.000000 14 C 3.244806 1.319929 2.033030 0.000000 15 H 3.619203 2.111277 3.017833 1.063840 0.000000 16 H 4.121941 2.078588 2.327380 1.073839 1.807236 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479158 -0.191956 -0.360027 2 1 0 1.096701 -0.542624 -1.298962 3 6 0 2.687264 -0.558086 0.015364 4 1 0 3.294839 -1.205081 -0.588236 5 1 0 3.118559 -0.230291 0.944349 6 6 0 0.585686 0.754424 0.432583 7 1 0 1.139000 1.686421 0.482340 8 1 0 0.424003 0.416350 1.450663 9 6 0 -0.805901 1.070841 -0.194210 10 1 0 -1.192797 1.953361 0.303592 11 1 0 -0.613829 1.354958 -1.226000 12 6 0 -1.968296 0.068557 -0.126667 13 1 0 -2.915331 0.534162 -0.337002 14 6 0 -2.015229 -1.216402 0.171480 15 1 0 -1.172603 -1.794874 0.466618 16 1 0 -2.954630 -1.736648 0.171503 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0414242 1.8302388 1.5609628 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6859633148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.679881691 A.U. after 13 cycles Convg = 0.3362D-08 -V/T = 2.0022 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 0.004678593 -0.003364545 -0.001614437 2 1 0.001846313 -0.001536824 0.001918279 3 6 0.001770765 -0.000177910 -0.000944258 4 1 0.000131787 0.000204405 0.000244658 5 1 -0.000116999 -0.000085969 -0.000055432 6 6 0.006795184 -0.003283368 -0.001093833 7 1 0.005601965 0.003746757 -0.000671423 8 1 -0.004734694 -0.002754591 -0.001504664 9 6 -0.002814377 -0.002247295 -0.002189052 10 1 -0.003114673 0.003764202 0.000972513 11 1 0.006455335 -0.002217994 0.003057784 12 6 -0.005203711 -0.001323323 -0.001456706 13 1 -0.001455495 0.001555353 0.004980228 14 6 -0.001062408 0.008941534 -0.000382504 15 1 -0.008938007 -0.001433050 -0.001469094 16 1 0.000160423 0.000212618 0.000207943 ------------------------------------------------------------------- Cartesian Forces: Max 0.008941534 RMS 0.003259640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027232096 RMS 0.006455439 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= -1.38D-04 DEPred=-2.52D-02 R= 5.47D-03 Trust test= 5.47D-03 RLast= 6.09D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Linear search step of 0.176 exceeds DXMaxT= 0.150 but not scaled. Quartic linear search produced a step of -0.59086. Iteration 1 RMS(Cart)= 0.19859766 RMS(Int)= 0.00814328 Iteration 2 RMS(Cart)= 0.01581839 RMS(Int)= 0.00031519 Iteration 3 RMS(Cart)= 0.00010548 RMS(Int)= 0.00031196 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02725 0.00266 0.00325 0.00000 0.00325 2.03050 R2 2.48877 -0.00109 -0.00067 0.00000 -0.00067 2.48810 R3 2.87968 -0.00289 -0.01564 0.00000 -0.01564 2.86405 R4 2.02834 -0.00017 0.00009 0.00000 0.00009 2.02843 R5 2.03221 0.00001 -0.00069 0.00000 -0.00069 2.03152 R6 2.05038 0.00089 -0.00043 0.00000 -0.00043 2.04994 R7 2.05009 -0.00007 0.00042 0.00000 0.00042 2.05051 R8 2.94549 -0.01045 -0.00383 0.00000 -0.00383 2.94166 R9 2.04958 0.00154 0.00004 0.00000 0.00004 2.04962 R10 2.05469 0.00036 -0.00231 0.00000 -0.00231 2.05237 R11 2.90323 -0.01736 -0.02953 0.00000 -0.02953 2.87370 R12 2.03346 0.00162 -0.00041 0.00000 -0.00041 2.03305 R13 2.49430 -0.00616 -0.00393 0.00000 -0.00393 2.49037 R14 2.01037 0.00793 0.01222 0.00000 0.01222 2.02258 R15 2.02926 0.00002 -0.00046 0.00000 -0.00046 2.02880 A1 2.07789 0.00149 0.00499 0.00000 0.00502 2.08291 A2 2.03668 -0.00125 -0.00683 0.00000 -0.00680 2.02989 A3 2.16788 -0.00021 0.00226 0.00000 0.00229 2.17018 A4 2.12532 -0.00036 0.00098 0.00000 0.00098 2.12630 A5 2.12867 0.00033 -0.00119 0.00000 -0.00119 2.12748 A6 2.02919 0.00003 0.00021 0.00000 0.00021 2.02940 A7 1.83207 0.01020 0.04618 0.00000 0.04587 1.87794 A8 1.96272 -0.00224 -0.02673 0.00000 -0.02628 1.93644 A9 2.02681 -0.01265 -0.03857 0.00000 -0.03827 1.98855 A10 1.87617 -0.00221 0.00461 0.00000 0.00448 1.88065 A11 1.87482 -0.00138 0.01401 0.00000 0.01374 1.88856 A12 1.88344 0.00870 0.00410 0.00000 0.00492 1.88836 A13 1.87454 0.00410 0.01416 0.00000 0.01339 1.88793 A14 1.85140 0.01473 0.02306 0.00000 0.02425 1.87565 A15 2.12396 -0.02723 -0.09598 0.00000 -0.09572 2.02824 A16 1.86078 -0.00438 0.01370 0.00000 0.01417 1.87495 A17 1.81395 0.01282 0.05686 0.00000 0.05663 1.87059 A18 1.92394 0.00152 -0.00380 0.00000 -0.00293 1.92101 A19 1.95520 0.00652 0.04133 0.00000 0.04140 1.99660 A20 2.30762 -0.01999 -0.08031 0.00000 -0.08025 2.22738 A21 2.01982 0.01349 0.03928 0.00000 0.03935 2.05917 A22 2.16984 -0.00418 -0.02552 0.00000 -0.02545 2.14439 A23 2.09757 0.00180 0.01739 0.00000 0.01746 2.11503 A24 2.01469 0.00248 0.00877 0.00000 0.00885 2.02353 D1 -0.01059 0.00054 0.00868 0.00000 0.00865 -0.00194 D2 3.13612 0.00038 0.00784 0.00000 0.00782 -3.13924 D3 -3.10970 -0.00015 -0.01069 0.00000 -0.01066 -3.12036 D4 0.03701 -0.00031 -0.01152 0.00000 -0.01150 0.02551 D5 -2.03535 0.00121 -0.03938 0.00000 -0.03941 -2.07476 D6 2.21335 -0.00109 -0.05783 0.00000 -0.05819 2.15515 D7 0.03188 -0.00055 -0.01328 0.00000 -0.01293 0.01896 D8 1.06468 0.00194 -0.02037 0.00000 -0.02037 1.04430 D9 -0.96981 -0.00037 -0.03882 0.00000 -0.03916 -1.00896 D10 3.13191 0.00018 0.00572 0.00000 0.00611 3.13802 D11 -2.85389 -0.00428 -0.11821 0.00000 -0.11826 -2.97215 D12 -0.86919 -0.00053 -0.08348 0.00000 -0.08355 -0.95274 D13 1.34632 -0.00624 -0.13892 0.00000 -0.13894 1.20738 D14 -0.81024 0.00002 -0.07422 0.00000 -0.07418 -0.88442 D15 1.17447 0.00378 -0.03949 0.00000 -0.03948 1.13499 D16 -2.89321 -0.00193 -0.09493 0.00000 -0.09487 -2.98808 D17 1.20790 0.00113 -0.05925 0.00000 -0.05924 1.14866 D18 -3.09058 0.00489 -0.02452 0.00000 -0.02453 -3.11512 D19 -0.87508 -0.00083 -0.07996 0.00000 -0.07992 -0.95500 D20 2.84863 0.00096 -0.02755 0.00000 -0.02678 2.82185 D21 -0.25529 -0.00009 -0.05541 0.00000 -0.05465 -0.30995 D22 0.73643 0.00228 -0.02703 0.00000 -0.02751 0.70892 D23 -2.36749 0.00123 -0.05489 0.00000 -0.05539 -2.42288 D24 -1.25181 0.00009 -0.07281 0.00000 -0.07307 -1.32488 D25 1.92746 -0.00096 -0.10067 0.00000 -0.10095 1.82651 D26 0.03762 -0.00214 -0.01188 0.00000 -0.01189 0.02573 D27 3.12683 0.00042 0.01695 0.00000 0.01694 -3.13941 D28 -3.06520 -0.00307 -0.04057 0.00000 -0.04056 -3.10576 D29 0.02401 -0.00051 -0.01174 0.00000 -0.01173 0.01228 Item Value Threshold Converged? Maximum Force 0.027232 0.000450 NO RMS Force 0.006455 0.000300 NO Maximum Displacement 0.781330 0.001800 NO RMS Displacement 0.208728 0.001200 NO Predicted change in Energy=-5.135912D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.628618 -0.406107 -0.283280 2 1 0 -1.418951 -1.073787 0.532061 3 6 0 -2.722425 -0.580562 -0.995114 4 1 0 -3.413559 -1.374664 -0.785547 5 1 0 -2.971313 0.061483 -1.820659 6 6 0 -0.628657 0.709621 -0.511830 7 1 0 -1.153386 1.650876 -0.387534 8 1 0 -0.238359 0.679526 -1.523842 9 6 0 0.575601 0.690207 0.474358 10 1 0 1.133381 1.611402 0.345254 11 1 0 0.171488 0.693213 1.482441 12 6 0 1.559711 -0.457439 0.310169 13 1 0 2.517578 -0.290793 0.770772 14 6 0 1.369645 -1.595155 -0.327168 15 1 0 0.459669 -1.828621 -0.839995 16 1 0 2.141285 -2.339923 -0.377196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074494 0.000000 3 C 1.316645 2.067505 0.000000 4 H 2.091982 2.409373 1.073398 0.000000 5 H 2.094040 3.038743 1.075032 1.824708 0.000000 6 C 1.515587 2.212423 2.506391 3.489247 2.760643 7 H 2.113740 2.887901 2.794701 3.797459 2.808002 8 H 2.156482 2.948668 2.835129 3.853138 2.817643 9 C 2.575753 2.663314 3.827685 4.665239 4.271182 10 H 3.477648 3.709385 4.633415 5.556075 4.893051 11 H 2.750755 2.560274 4.016903 4.719369 4.602907 12 C 3.243495 3.049844 4.478349 5.174487 5.033874 13 H 4.279633 4.020736 5.537142 6.226981 6.080093 14 C 3.225731 2.964180 4.268557 4.810173 4.880458 15 H 2.587358 2.445715 3.421613 3.900120 4.038048 16 H 4.237998 3.886531 5.208919 5.652855 5.830008 6 7 8 9 10 6 C 0.000000 7 H 1.084782 0.000000 8 H 1.085084 1.752710 0.000000 9 C 1.556658 2.157577 2.157649 0.000000 10 H 2.156985 2.401633 2.498717 1.084613 0.000000 11 H 2.148865 2.483791 3.034123 1.086070 1.749715 12 C 2.612789 3.506092 2.808798 1.520698 2.112603 13 H 3.541848 4.311348 3.715099 2.195790 2.390692 14 C 3.056027 4.111696 3.031811 2.548692 3.284810 15 H 2.781154 3.861809 2.691783 2.843494 3.700332 16 H 4.121944 5.175079 4.011804 3.515423 4.141349 11 12 13 14 15 11 H 0.000000 12 C 2.150671 0.000000 13 H 2.641757 1.075841 0.000000 14 C 3.153869 1.317848 2.055379 0.000000 15 H 3.440407 2.100740 3.032239 1.070305 0.000000 16 H 4.066726 2.086730 2.378731 1.073597 1.817538 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332889 0.157417 0.339958 2 1 0 0.882369 0.599286 1.209625 3 6 0 2.555013 0.507990 -0.002194 4 1 0 3.116997 1.226758 0.563252 5 1 0 3.044235 0.093624 -0.865128 6 6 0 0.498973 -0.869041 -0.400294 7 1 0 1.038661 -1.809716 -0.375384 8 1 0 0.371570 -0.588132 -1.440613 9 6 0 -0.911217 -1.100883 0.216793 10 1 0 -1.355779 -1.962382 -0.269592 11 1 0 -0.771318 -1.354536 1.263519 12 6 0 -1.898786 0.048065 0.085848 13 1 0 -2.927597 -0.231668 0.229833 14 6 0 -1.633491 1.309640 -0.187589 15 1 0 -0.642478 1.666970 -0.376696 16 1 0 -2.416942 2.040674 -0.253956 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5612575 2.1275833 1.7285962 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1852046538 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.685482298 A.U. after 13 cycles Convg = 0.4558D-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 -0.001950468 -0.002205799 0.001167571 2 1 -0.000160126 -0.000016926 0.001033411 3 6 0.000818753 -0.000619137 -0.000629803 4 1 0.000142036 0.000090081 0.000111259 5 1 -0.000275851 0.000115077 -0.000200494 6 6 0.008371969 -0.000531720 0.001882847 7 1 0.002191488 0.001927899 -0.000381531 8 1 -0.002108245 -0.000744817 -0.000574412 9 6 -0.005954553 -0.001437203 -0.006913991 10 1 -0.001137167 0.001665791 0.001319560 11 1 0.003659735 -0.000196572 0.002589047 12 6 -0.002315280 -0.001361804 -0.000420290 13 1 -0.000528658 0.000442681 0.002944982 14 6 0.000381586 0.002694247 -0.002185620 15 1 -0.001611054 -0.000240307 -0.000012366 16 1 0.000475837 0.000418511 0.000269832 ------------------------------------------------------------------- Cartesian Forces: Max 0.008371969 RMS 0.002253604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006989028 RMS 0.001651146 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00266 0.00635 0.00662 0.01695 0.01716 Eigenvalues --- 0.03193 0.03195 0.03195 0.03225 0.03762 Eigenvalues --- 0.04097 0.05373 0.05420 0.09478 0.09734 Eigenvalues --- 0.13017 0.13569 0.15576 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16127 0.20587 0.22003 Eigenvalues --- 0.22027 0.22789 0.27408 0.31348 0.32349 Eigenvalues --- 0.35367 0.35369 0.35441 0.35465 0.36514 Eigenvalues --- 0.36532 0.36633 0.36798 0.36800 0.36940 Eigenvalues --- 0.62837 0.63023 RFO step: Lambda=-3.43700031D-03 EMin= 2.66429529D-03 Quartic linear search produced a step of 0.01047. Iteration 1 RMS(Cart)= 0.14063470 RMS(Int)= 0.00862260 Iteration 2 RMS(Cart)= 0.01174633 RMS(Int)= 0.00009940 Iteration 3 RMS(Cart)= 0.00006146 RMS(Int)= 0.00009331 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03050 0.00076 0.00003 0.00247 0.00251 2.03301 R2 2.48810 -0.00013 -0.00001 -0.00025 -0.00026 2.48784 R3 2.86405 0.00311 -0.00016 0.00749 0.00732 2.87137 R4 2.02843 -0.00014 0.00000 -0.00034 -0.00034 2.02809 R5 2.03152 0.00029 -0.00001 0.00067 0.00066 2.03217 R6 2.04994 0.00057 0.00000 0.00143 0.00143 2.05137 R7 2.05051 -0.00020 0.00000 -0.00049 -0.00049 2.05002 R8 2.94166 -0.00699 -0.00004 -0.02541 -0.02545 2.91621 R9 2.04962 0.00067 0.00000 0.00173 0.00173 2.05135 R10 2.05237 0.00104 -0.00002 0.00251 0.00249 2.05486 R11 2.87370 -0.00387 -0.00031 -0.01609 -0.01640 2.85730 R12 2.03305 0.00086 0.00000 0.00210 0.00209 2.03514 R13 2.49037 -0.00144 -0.00004 -0.00268 -0.00273 2.48765 R14 2.02258 0.00143 0.00013 0.00548 0.00561 2.02819 R15 2.02880 0.00004 0.00000 0.00000 0.00000 2.02880 A1 2.08291 0.00001 0.00005 0.00072 0.00076 2.08367 A2 2.02989 -0.00014 -0.00007 -0.00179 -0.00188 2.02801 A3 2.17018 0.00014 0.00002 0.00124 0.00125 2.17143 A4 2.12630 -0.00032 0.00001 -0.00175 -0.00174 2.12456 A5 2.12748 0.00037 -0.00001 0.00199 0.00198 2.12946 A6 2.02940 -0.00004 0.00000 -0.00024 -0.00024 2.02916 A7 1.87794 0.00236 0.00048 0.02084 0.02131 1.89925 A8 1.93644 -0.00040 -0.00028 -0.00746 -0.00769 1.92874 A9 1.98855 -0.00279 -0.00040 -0.01744 -0.01783 1.97071 A10 1.88065 -0.00081 0.00005 -0.00499 -0.00492 1.87574 A11 1.88856 -0.00081 0.00014 -0.00650 -0.00627 1.88229 A12 1.88836 0.00247 0.00005 0.01581 0.01580 1.90417 A13 1.88793 0.00130 0.00014 0.01269 0.01290 1.90083 A14 1.87565 0.00390 0.00025 0.02725 0.02718 1.90283 A15 2.02824 -0.00462 -0.00100 -0.03324 -0.03414 1.99409 A16 1.87495 -0.00181 0.00015 -0.01316 -0.01319 1.86176 A17 1.87059 0.00206 0.00059 0.02001 0.02081 1.89140 A18 1.92101 -0.00075 -0.00003 -0.01279 -0.01264 1.90837 A19 1.99660 -0.00055 0.00043 0.00246 0.00289 1.99949 A20 2.22738 -0.00191 -0.00084 -0.02135 -0.02219 2.20519 A21 2.05917 0.00246 0.00041 0.01885 0.01926 2.07843 A22 2.14439 -0.00007 -0.00027 -0.00441 -0.00471 2.13968 A23 2.11503 -0.00065 0.00018 -0.00104 -0.00089 2.11414 A24 2.02353 0.00073 0.00009 0.00574 0.00580 2.02933 D1 -0.00194 0.00012 0.00009 0.00519 0.00528 0.00335 D2 -3.13924 0.00000 0.00008 0.00181 0.00189 -3.13735 D3 -3.12036 -0.00003 -0.00011 -0.00360 -0.00371 -3.12408 D4 0.02551 -0.00015 -0.00012 -0.00698 -0.00711 0.01841 D5 -2.07476 0.00091 -0.00041 0.05307 0.05270 -2.02206 D6 2.15515 0.00070 -0.00061 0.05080 0.05025 2.20541 D7 0.01896 -0.00020 -0.00014 0.04852 0.04829 0.06724 D8 1.04430 0.00106 -0.00021 0.06164 0.06147 1.10577 D9 -1.00896 0.00085 -0.00041 0.05938 0.05902 -0.94994 D10 3.13802 -0.00005 0.00006 0.05710 0.05706 -3.08811 D11 -2.97215 0.00037 -0.00124 0.14499 0.14360 -2.82854 D12 -0.95274 0.00093 -0.00087 0.15009 0.14934 -0.80340 D13 1.20738 -0.00020 -0.00146 0.13155 0.12997 1.33735 D14 -0.88442 0.00103 -0.00078 0.15576 0.15492 -0.72950 D15 1.13499 0.00159 -0.00041 0.16087 0.16066 1.29564 D16 -2.98808 0.00047 -0.00099 0.14233 0.14129 -2.84680 D17 1.14866 0.00096 -0.00062 0.15482 0.15413 1.30279 D18 -3.11512 0.00151 -0.00026 0.15993 0.15987 -2.95525 D19 -0.95500 0.00039 -0.00084 0.14139 0.14050 -0.81450 D20 2.82185 0.00102 -0.00028 0.14257 0.14208 2.96393 D21 -0.30995 0.00112 -0.00057 0.14652 0.14572 -0.16422 D22 0.70892 0.00081 -0.00029 0.13277 0.13251 0.84143 D23 -2.42288 0.00091 -0.00058 0.13673 0.13616 -2.28672 D24 -1.32488 0.00220 -0.00077 0.14391 0.14335 -1.18153 D25 1.82651 0.00230 -0.00106 0.14786 0.14699 1.97350 D26 0.02573 -0.00063 -0.00012 -0.01954 -0.01967 0.00606 D27 -3.13941 -0.00016 0.00018 -0.00458 -0.00442 3.13936 D28 -3.10576 -0.00051 -0.00042 -0.01537 -0.01579 -3.12155 D29 0.01228 -0.00004 -0.00012 -0.00042 -0.00053 0.01175 Item Value Threshold Converged? Maximum Force 0.006989 0.000450 NO RMS Force 0.001651 0.000300 NO Maximum Displacement 0.441285 0.001800 NO RMS Displacement 0.140781 0.001200 NO Predicted change in Energy=-2.251850D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.664922 -0.365420 -0.204337 2 1 0 -1.534268 -0.913425 0.712184 3 6 0 -2.718937 -0.605330 -0.955796 4 1 0 -3.456690 -1.333341 -0.677376 5 1 0 -2.889287 -0.085263 -1.881514 6 6 0 -0.596085 0.664921 -0.527995 7 1 0 -1.048980 1.651469 -0.526967 8 1 0 -0.190884 0.493585 -1.519610 9 6 0 0.559255 0.673820 0.495015 10 1 0 1.104828 1.607610 0.401421 11 1 0 0.143367 0.654854 1.499549 12 6 0 1.537940 -0.467787 0.336568 13 1 0 2.433127 -0.375385 0.928110 14 6 0 1.394016 -1.515794 -0.446944 15 1 0 0.533888 -1.655472 -1.073513 16 1 0 2.146718 -2.279765 -0.495905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075821 0.000000 3 C 1.316509 2.068942 0.000000 4 H 2.090710 2.408923 1.073218 0.000000 5 H 2.095348 3.041250 1.075380 1.824718 0.000000 6 C 1.519463 2.215718 2.510587 3.492624 2.766508 7 H 2.133381 2.889581 2.840034 3.837809 2.870151 8 H 2.154210 2.960619 2.813637 3.835689 2.783419 9 C 2.552661 2.636162 3.806261 4.640152 4.256353 10 H 3.454173 3.662926 4.621723 5.533574 4.902098 11 H 2.685907 2.427736 3.976125 4.653207 4.601777 12 C 3.249828 3.127003 4.450857 5.169487 4.966544 13 H 4.251652 4.009531 5.490513 6.179418 6.025467 14 C 3.277090 3.206443 4.243142 4.859602 4.738259 15 H 2.693412 2.831363 3.420165 4.023109 3.851825 16 H 4.275316 4.108044 5.166220 5.685669 5.665431 6 7 8 9 10 6 C 0.000000 7 H 1.085538 0.000000 8 H 1.084825 1.749962 0.000000 9 C 1.543192 2.141650 2.157292 0.000000 10 H 2.155362 2.345787 2.571047 1.085529 0.000000 11 H 2.158199 2.553762 3.041883 1.087387 1.742997 12 C 2.566040 3.453852 2.712649 1.512018 2.121101 13 H 3.518324 4.283743 3.692137 2.190844 2.444187 14 C 2.953403 4.000773 2.774909 2.525573 3.249462 15 H 2.637926 3.706756 2.311437 2.808295 3.626170 16 H 4.024323 5.066365 3.768796 3.496516 4.123399 11 12 13 14 15 11 H 0.000000 12 C 2.134873 0.000000 13 H 2.575061 1.076949 0.000000 14 C 3.172487 1.316405 2.066653 0.000000 15 H 3.480052 2.099296 3.041747 1.073274 0.000000 16 H 4.075199 2.084919 2.395101 1.073597 1.823347 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.359128 0.061670 0.388651 2 1 0 0.989941 0.291348 1.372694 3 6 0 2.543602 0.505198 0.023277 4 1 0 3.155670 1.089626 0.683288 5 1 0 2.951937 0.304038 -0.951013 6 6 0 0.452589 -0.787366 -0.486617 7 1 0 0.946535 -1.732533 -0.689272 8 1 0 0.279099 -0.299556 -1.439921 9 6 0 -0.905865 -1.096405 0.177114 10 1 0 -1.362724 -1.939073 -0.332362 11 1 0 -0.735457 -1.408273 1.204787 12 6 0 -1.882604 0.057659 0.159425 13 1 0 -2.883915 -0.198633 0.461929 14 6 0 -1.619144 1.297398 -0.196324 15 1 0 -0.646380 1.610444 -0.524425 16 1 0 -2.380946 2.053680 -0.178864 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6385747 2.1271983 1.7656820 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0001355220 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.686943976 A.U. after 13 cycles Convg = 0.4225D-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 -0.000880452 -0.000462672 -0.001079040 2 1 0.000304842 0.000305876 0.000117857 3 6 0.000357301 -0.000548809 -0.000324677 4 1 -0.000044421 -0.000047967 -0.000002739 5 1 -0.000037070 -0.000003036 0.000070338 6 6 0.000648504 0.001997245 0.003199851 7 1 -0.000963753 -0.000251966 -0.000693377 8 1 -0.001156492 0.001011303 0.000130195 9 6 -0.001174883 -0.000577836 -0.004311146 10 1 0.000570459 0.000253605 0.000141943 11 1 0.000913672 0.000575317 0.000606441 12 6 0.001197685 -0.000334936 0.001258928 13 1 -0.000756527 -0.001238051 0.001211043 14 6 0.000788465 0.000006060 -0.001546592 15 1 0.000295376 -0.000721746 0.001315793 16 1 -0.000062705 0.000037614 -0.000094817 ------------------------------------------------------------------- Cartesian Forces: Max 0.004311146 RMS 0.001077343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004309347 RMS 0.000904599 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -1.46D-03 DEPred=-2.25D-03 R= 6.49D-01 SS= 1.41D+00 RLast= 5.86D-01 DXNew= 2.5227D-01 1.7574D+00 Trust test= 6.49D-01 RLast= 5.86D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00632 0.00787 0.01694 0.01756 Eigenvalues --- 0.03180 0.03193 0.03195 0.03205 0.03856 Eigenvalues --- 0.04118 0.05369 0.05436 0.09286 0.09399 Eigenvalues --- 0.12896 0.12970 0.15572 0.15977 0.16000 Eigenvalues --- 0.16000 0.16013 0.16089 0.20125 0.21814 Eigenvalues --- 0.22013 0.23323 0.26642 0.31241 0.32558 Eigenvalues --- 0.35345 0.35396 0.35432 0.35443 0.36512 Eigenvalues --- 0.36516 0.36633 0.36795 0.36800 0.36914 Eigenvalues --- 0.62837 0.62987 RFO step: Lambda=-9.57320337D-04 EMin= 3.67812566D-03 Quartic linear search produced a step of -0.13638. Iteration 1 RMS(Cart)= 0.06728510 RMS(Int)= 0.00143475 Iteration 2 RMS(Cart)= 0.00276607 RMS(Int)= 0.00005206 Iteration 3 RMS(Cart)= 0.00000471 RMS(Int)= 0.00005198 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03301 -0.00002 -0.00034 0.00106 0.00071 2.03372 R2 2.48784 0.00004 0.00004 -0.00008 -0.00004 2.48780 R3 2.87137 0.00046 -0.00100 0.00554 0.00454 2.87591 R4 2.02809 0.00006 0.00005 -0.00004 0.00001 2.02810 R5 2.03217 -0.00006 -0.00009 0.00023 0.00014 2.03231 R6 2.05137 0.00017 -0.00019 0.00118 0.00099 2.05236 R7 2.05002 -0.00071 0.00007 -0.00193 -0.00187 2.04816 R8 2.91621 0.00037 0.00347 -0.01128 -0.00781 2.90840 R9 2.05135 0.00049 -0.00024 0.00210 0.00187 2.05322 R10 2.05486 0.00020 -0.00034 0.00183 0.00149 2.05635 R11 2.85730 0.00242 0.00224 -0.00030 0.00194 2.85924 R12 2.03514 -0.00007 -0.00029 0.00099 0.00071 2.03585 R13 2.48765 0.00062 0.00037 -0.00042 -0.00004 2.48760 R14 2.02819 -0.00091 -0.00077 0.00014 -0.00062 2.02757 R15 2.02880 -0.00007 0.00000 -0.00010 -0.00010 2.02870 A1 2.08367 0.00015 -0.00010 0.00151 0.00138 2.08505 A2 2.02801 -0.00073 0.00026 -0.00384 -0.00361 2.02440 A3 2.17143 0.00058 -0.00017 0.00250 0.00231 2.17373 A4 2.12456 0.00000 0.00024 -0.00093 -0.00069 2.12387 A5 2.12946 0.00002 -0.00027 0.00118 0.00091 2.13037 A6 2.02916 -0.00003 0.00003 -0.00025 -0.00022 2.02894 A7 1.89925 -0.00022 -0.00291 0.01084 0.00791 1.90717 A8 1.92874 -0.00070 0.00105 -0.01240 -0.01134 1.91740 A9 1.97071 0.00007 0.00243 -0.00511 -0.00269 1.96802 A10 1.87574 -0.00056 0.00067 -0.00937 -0.00872 1.86702 A11 1.88229 0.00105 0.00085 0.00783 0.00864 1.89093 A12 1.90417 0.00037 -0.00216 0.00840 0.00623 1.91039 A13 1.90083 -0.00075 -0.00176 0.00907 0.00717 1.90800 A14 1.90283 -0.00070 -0.00371 0.00908 0.00548 1.90831 A15 1.99409 0.00431 0.00466 0.00728 0.01184 2.00594 A16 1.86176 0.00017 0.00180 -0.01445 -0.01265 1.84911 A17 1.89140 -0.00103 -0.00284 0.00926 0.00622 1.89762 A18 1.90837 -0.00224 0.00172 -0.02170 -0.02000 1.88837 A19 1.99949 -0.00050 -0.00039 -0.00304 -0.00351 1.99598 A20 2.20519 0.00176 0.00303 0.00090 0.00385 2.20904 A21 2.07843 -0.00125 -0.00263 0.00240 -0.00030 2.07813 A22 2.13968 0.00035 0.00064 0.00115 0.00168 2.14136 A23 2.11414 -0.00009 0.00012 -0.00203 -0.00203 2.11212 A24 2.02933 -0.00025 -0.00079 0.00109 0.00019 2.02952 D1 0.00335 0.00011 -0.00072 0.00814 0.00743 0.01078 D2 -3.13735 0.00008 -0.00026 0.00567 0.00542 -3.13193 D3 -3.12408 -0.00013 0.00051 -0.00726 -0.00676 -3.13084 D4 0.01841 -0.00017 0.00097 -0.00973 -0.00878 0.00963 D5 -2.02206 -0.00068 -0.00719 0.04104 0.03385 -1.98821 D6 2.20541 0.00054 -0.00685 0.05314 0.04630 2.25171 D7 0.06724 0.00054 -0.00659 0.05503 0.04846 0.11570 D8 1.10577 -0.00044 -0.00838 0.05604 0.04763 1.15341 D9 -0.94994 0.00079 -0.00805 0.06813 0.06009 -0.88986 D10 -3.08811 0.00078 -0.00778 0.07003 0.06224 -3.02586 D11 -2.82854 -0.00036 -0.01958 -0.07124 -0.09078 -2.91932 D12 -0.80340 -0.00096 -0.02037 -0.07848 -0.09888 -0.90228 D13 1.33735 -0.00139 -0.01772 -0.09475 -0.11249 1.22486 D14 -0.72950 0.00012 -0.02113 -0.05555 -0.07664 -0.80614 D15 1.29564 -0.00048 -0.02191 -0.06279 -0.08474 1.21090 D16 -2.84680 -0.00091 -0.01927 -0.07906 -0.09835 -2.94515 D17 1.30279 0.00022 -0.02102 -0.05791 -0.07887 1.22392 D18 -2.95525 -0.00038 -0.02180 -0.06515 -0.08697 -3.04222 D19 -0.81450 -0.00081 -0.01916 -0.08142 -0.10058 -0.91508 D20 2.96393 0.00083 -0.01938 0.12722 0.10792 3.07185 D21 -0.16422 0.00030 -0.01987 0.10433 0.08455 -0.07968 D22 0.84143 -0.00033 -0.01807 0.10393 0.08583 0.92726 D23 -2.28672 -0.00086 -0.01857 0.08104 0.06246 -2.22426 D24 -1.18153 0.00125 -0.01955 0.12772 0.10809 -1.07344 D25 1.97350 0.00072 -0.02005 0.10483 0.08472 2.05822 D26 0.00606 -0.00074 0.00268 -0.02281 -0.02012 -0.01406 D27 3.13936 0.00023 0.00060 0.00919 0.00980 -3.13403 D28 -3.12155 -0.00130 0.00215 -0.04660 -0.04446 3.11718 D29 0.01175 -0.00033 0.00007 -0.01460 -0.01454 -0.00279 Item Value Threshold Converged? Maximum Force 0.004309 0.000450 NO RMS Force 0.000905 0.000300 NO Maximum Displacement 0.173617 0.001800 NO RMS Displacement 0.066421 0.001200 NO Predicted change in Energy=-5.892323D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.637849 -0.366138 -0.202124 2 1 0 -1.483467 -0.919020 0.708199 3 6 0 -2.674410 -0.648122 -0.963151 4 1 0 -3.379460 -1.411607 -0.695193 5 1 0 -2.863819 -0.128245 -1.885352 6 6 0 -0.607259 0.710023 -0.511713 7 1 0 -1.082712 1.685413 -0.466044 8 1 0 -0.237213 0.585459 -1.522778 9 6 0 0.576296 0.701590 0.472073 10 1 0 1.154005 1.613284 0.347235 11 1 0 0.197369 0.725051 1.491872 12 6 0 1.506351 -0.484608 0.340794 13 1 0 2.367838 -0.447453 0.986617 14 6 0 1.349295 -1.519834 -0.457016 15 1 0 0.502775 -1.626992 -1.107501 16 1 0 2.065348 -2.319525 -0.473027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076198 0.000000 3 C 1.316486 2.070059 0.000000 4 H 2.090295 2.409760 1.073223 0.000000 5 H 2.095913 3.042566 1.075454 1.824660 0.000000 6 C 1.521868 2.215786 2.514252 3.495723 2.771576 7 H 2.141656 2.884879 2.868100 3.862524 2.911379 8 H 2.147427 2.965446 2.788338 3.814038 2.745886 9 C 2.548926 2.631493 3.801142 4.634234 4.252113 10 H 3.466173 3.674115 4.635497 5.548778 4.915311 11 H 2.725498 2.478371 4.019932 4.705557 4.637308 12 C 3.192928 3.043470 4.382439 5.079739 4.917429 13 H 4.179145 3.890044 5.409818 6.065437 5.976649 14 C 3.212322 3.121416 4.148042 4.735986 4.661222 15 H 2.644188 2.782651 3.327691 3.910005 3.766330 16 H 4.195567 3.993845 5.049665 5.524456 5.576115 6 7 8 9 10 6 C 0.000000 7 H 1.086060 0.000000 8 H 1.083837 1.743976 0.000000 9 C 1.539061 2.144826 2.157479 0.000000 10 H 2.157713 2.381078 2.547325 1.086516 0.000000 11 H 2.159168 2.528703 3.049010 1.088176 1.736175 12 C 2.573181 3.473216 2.767302 1.513044 2.127284 13 H 3.526464 4.308786 3.761684 2.189675 2.475648 14 C 2.967045 4.023474 2.843434 2.528924 3.240584 15 H 2.654953 3.727903 2.369594 2.814739 3.611059 16 H 4.040110 5.094101 3.852622 3.498232 4.119510 11 12 13 14 15 11 H 0.000000 12 C 2.121718 0.000000 13 H 2.518131 1.077324 0.000000 14 C 3.188197 1.316382 2.066763 0.000000 15 H 3.518823 2.099944 3.042220 1.072945 0.000000 16 H 4.076716 2.083676 2.393056 1.073543 1.823128 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.330180 0.055158 0.393587 2 1 0 0.935990 0.316185 1.360376 3 6 0 2.505324 0.521110 0.026081 4 1 0 3.089275 1.149722 0.670796 5 1 0 2.934813 0.294112 -0.933404 6 6 0 0.455014 -0.850114 -0.461194 7 1 0 0.949851 -1.808070 -0.591514 8 1 0 0.333843 -0.419700 -1.448496 9 6 0 -0.929613 -1.101041 0.162147 10 1 0 -1.417731 -1.917325 -0.363152 11 1 0 -0.806584 -1.437832 1.189552 12 6 0 -1.854289 0.096568 0.165043 13 1 0 -2.843233 -0.106476 0.541063 14 6 0 -1.557637 1.317411 -0.227896 15 1 0 -0.585302 1.589071 -0.591182 16 1 0 -2.284796 2.105764 -0.180642 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4116906 2.1971433 1.7940770 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4329915162 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687561746 A.U. after 11 cycles Convg = 0.3909D-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 -0.000176101 0.000440527 -0.000244489 2 1 -0.000324451 0.000833125 0.000041558 3 6 0.000213560 -0.000020912 -0.000169420 4 1 -0.000091382 -0.000002440 0.000018376 5 1 0.000102581 -0.000088925 0.000060255 6 6 -0.000709510 -0.000242474 0.001113361 7 1 -0.000764832 -0.000594089 0.000658910 8 1 0.000350464 0.000514609 -0.000537368 9 6 0.000198882 -0.000500262 0.000366867 10 1 0.000617032 -0.000395020 -0.001124761 11 1 -0.000887622 0.000678917 -0.000088802 12 6 0.000422955 0.000044088 0.000746029 13 1 -0.000101053 -0.000175154 -0.000398675 14 6 0.000070423 -0.000791876 -0.000181859 15 1 0.001006369 0.000288699 0.000054543 16 1 0.000072684 0.000011186 -0.000314524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001124761 RMS 0.000485850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002663137 RMS 0.000666107 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 4 5 DE= -6.18D-04 DEPred=-5.89D-04 R= 1.05D+00 SS= 1.41D+00 RLast= 3.82D-01 DXNew= 4.2426D-01 1.1458D+00 Trust test= 1.05D+00 RLast= 3.82D-01 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 0 Eigenvalues --- 0.00256 0.00630 0.00763 0.01700 0.01881 Eigenvalues --- 0.03181 0.03194 0.03195 0.03348 0.03903 Eigenvalues --- 0.04835 0.05338 0.05523 0.09363 0.09819 Eigenvalues --- 0.12913 0.14064 0.15564 0.15968 0.16000 Eigenvalues --- 0.16000 0.16002 0.16099 0.20946 0.21991 Eigenvalues --- 0.22147 0.23694 0.27122 0.31375 0.32913 Eigenvalues --- 0.35328 0.35429 0.35441 0.35553 0.36513 Eigenvalues --- 0.36550 0.36633 0.36799 0.36802 0.37152 Eigenvalues --- 0.62839 0.63058 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-8.05486345D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21718 -0.21718 Iteration 1 RMS(Cart)= 0.05292223 RMS(Int)= 0.00120079 Iteration 2 RMS(Cart)= 0.00226115 RMS(Int)= 0.00001642 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00001636 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001636 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03372 -0.00044 0.00015 -0.00078 -0.00062 2.03310 R2 2.48780 -0.00010 -0.00001 -0.00033 -0.00034 2.48746 R3 2.87591 -0.00069 0.00099 -0.00192 -0.00093 2.87498 R4 2.02810 0.00007 0.00000 0.00014 0.00015 2.02824 R5 2.03231 -0.00011 0.00003 -0.00028 -0.00025 2.03207 R6 2.05236 -0.00017 0.00021 -0.00015 0.00007 2.05242 R7 2.04816 0.00056 -0.00041 0.00163 0.00123 2.04938 R8 2.90840 0.00048 -0.00170 -0.00257 -0.00427 2.90414 R9 2.05322 0.00013 0.00041 0.00105 0.00145 2.05467 R10 2.05635 0.00024 0.00032 0.00120 0.00153 2.05788 R11 2.85924 0.00140 0.00042 0.00149 0.00191 2.86115 R12 2.03585 -0.00033 0.00015 -0.00040 -0.00025 2.03560 R13 2.48760 0.00052 -0.00001 0.00014 0.00013 2.48773 R14 2.02757 -0.00086 -0.00014 -0.00130 -0.00144 2.02613 R15 2.02870 0.00004 -0.00002 0.00018 0.00016 2.02886 A1 2.08505 0.00021 0.00030 0.00221 0.00250 2.08755 A2 2.02440 -0.00017 -0.00078 -0.00177 -0.00257 2.02183 A3 2.17373 -0.00004 0.00050 -0.00044 0.00005 2.17378 A4 2.12387 0.00007 -0.00015 0.00011 -0.00004 2.12383 A5 2.13037 -0.00008 0.00020 -0.00016 0.00004 2.13041 A6 2.02894 0.00001 -0.00005 0.00005 0.00000 2.02894 A7 1.90717 -0.00130 0.00172 -0.00731 -0.00560 1.90157 A8 1.91740 0.00023 -0.00246 0.00221 -0.00026 1.91714 A9 1.96802 0.00132 -0.00059 0.00332 0.00273 1.97075 A10 1.86702 0.00029 -0.00189 0.00038 -0.00153 1.86550 A11 1.89093 0.00020 0.00188 -0.00048 0.00139 1.89233 A12 1.91039 -0.00079 0.00135 0.00167 0.00301 1.91340 A13 1.90800 -0.00051 0.00156 -0.00389 -0.00234 1.90566 A14 1.90831 -0.00171 0.00119 -0.00296 -0.00179 1.90652 A15 2.00594 0.00266 0.00257 0.00854 0.01109 2.01703 A16 1.84911 0.00071 -0.00275 0.00203 -0.00073 1.84838 A17 1.89762 -0.00157 0.00135 -0.00937 -0.00805 1.88957 A18 1.88837 0.00028 -0.00434 0.00527 0.00090 1.88928 A19 1.99598 -0.00043 -0.00076 -0.00313 -0.00395 1.99203 A20 2.20904 0.00141 0.00084 0.00461 0.00539 2.21443 A21 2.07813 -0.00097 -0.00007 -0.00130 -0.00142 2.07671 A22 2.14136 0.00002 0.00036 -0.00033 -0.00001 2.14135 A23 2.11212 0.00018 -0.00044 0.00086 0.00038 2.11250 A24 2.02952 -0.00018 0.00004 -0.00022 -0.00023 2.02929 D1 0.01078 -0.00005 0.00161 -0.00197 -0.00036 0.01042 D2 -3.13193 -0.00002 0.00118 -0.00167 -0.00049 -3.13243 D3 -3.13084 0.00015 -0.00147 0.00727 0.00580 -3.12504 D4 0.00963 0.00017 -0.00191 0.00757 0.00567 0.01530 D5 -1.98821 0.00027 0.00735 0.07230 0.07965 -1.90856 D6 2.25171 0.00055 0.01006 0.07484 0.08490 2.33660 D7 0.11570 0.00049 0.01052 0.06879 0.07930 0.19500 D8 1.15341 0.00008 0.01035 0.06335 0.07370 1.22711 D9 -0.88986 0.00037 0.01305 0.06589 0.07895 -0.81091 D10 -3.02586 0.00030 0.01352 0.05984 0.07335 -2.95251 D11 -2.91932 0.00035 -0.01972 -0.04422 -0.06393 -2.98325 D12 -0.90228 -0.00003 -0.02148 -0.04561 -0.06709 -0.96937 D13 1.22486 0.00090 -0.02443 -0.03499 -0.05943 1.16543 D14 -0.80614 -0.00031 -0.01664 -0.05164 -0.06828 -0.87442 D15 1.21090 -0.00069 -0.01840 -0.05303 -0.07144 1.13946 D16 -2.94515 0.00025 -0.02136 -0.04241 -0.06378 -3.00892 D17 1.22392 -0.00029 -0.01713 -0.05055 -0.06767 1.15625 D18 -3.04222 -0.00066 -0.01889 -0.05194 -0.07084 -3.11306 D19 -0.91508 0.00027 -0.02185 -0.04132 -0.06317 -0.97826 D20 3.07185 0.00021 0.02344 0.06202 0.08546 -3.12588 D21 -0.07968 0.00062 0.01836 0.08367 0.10203 0.02235 D22 0.92726 0.00021 0.01864 0.06833 0.08699 1.01425 D23 -2.22426 0.00062 0.01357 0.08998 0.10356 -2.12070 D24 -1.07344 0.00004 0.02348 0.06804 0.09151 -0.98192 D25 2.05822 0.00045 0.01840 0.08969 0.10808 2.16631 D26 -0.01406 0.00030 -0.00437 -0.00218 -0.00655 -0.02061 D27 -3.13403 -0.00045 0.00213 -0.02019 -0.01807 3.13109 D28 3.11718 0.00073 -0.00966 0.02038 0.01073 3.12791 D29 -0.00279 -0.00002 -0.00316 0.00236 -0.00079 -0.00358 Item Value Threshold Converged? Maximum Force 0.002663 0.000450 NO RMS Force 0.000666 0.000300 NO Maximum Displacement 0.138662 0.001800 NO RMS Displacement 0.052363 0.001200 NO Predicted change in Energy=-2.475797D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.642052 -0.354204 -0.182646 2 1 0 -1.507722 -0.871220 0.751240 3 6 0 -2.650221 -0.676418 -0.965227 4 1 0 -3.353807 -1.439780 -0.692795 5 1 0 -2.816902 -0.191392 -1.910365 6 6 0 -0.620219 0.729112 -0.493874 7 1 0 -1.101006 1.699978 -0.417295 8 1 0 -0.276383 0.627741 -1.517402 9 6 0 0.584504 0.707167 0.460025 10 1 0 1.190830 1.593600 0.290336 11 1 0 0.230199 0.780102 1.487173 12 6 0 1.480748 -0.508409 0.352864 13 1 0 2.308720 -0.507291 1.041925 14 6 0 1.344683 -1.519359 -0.479307 15 1 0 0.536738 -1.587197 -1.180878 16 1 0 2.044979 -2.333154 -0.480882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075869 0.000000 3 C 1.316305 2.071113 0.000000 4 H 2.090175 2.411747 1.073301 0.000000 5 H 2.095660 3.043067 1.075323 1.824614 0.000000 6 C 1.521374 2.213376 2.513681 3.495163 2.771135 7 H 2.137161 2.853411 2.889214 3.874158 2.958182 8 H 2.147287 2.984932 2.764206 3.798047 2.698080 9 C 2.548938 2.636953 3.795931 4.631270 4.242136 10 H 3.470284 3.683742 4.634986 5.551726 4.908278 11 H 2.753229 2.507755 4.053706 4.746076 4.666036 12 C 3.172133 3.036657 4.339411 5.033266 4.867494 13 H 4.139035 3.844759 5.352416 5.995248 5.923496 14 C 3.219656 3.173412 4.111682 4.704011 4.596761 15 H 2.695156 2.902674 3.321556 3.923811 3.705040 16 H 4.195163 4.034484 5.002426 5.476305 5.501677 6 7 8 9 10 6 C 0.000000 7 H 1.086095 0.000000 8 H 1.084486 1.743540 0.000000 9 C 1.536803 2.143900 2.158160 0.000000 10 H 2.154582 2.400952 2.520618 1.087285 0.000000 11 H 2.156469 2.499055 3.050789 1.088983 1.736954 12 C 2.581179 3.483615 2.806464 1.514055 2.122829 13 H 3.530730 4.315969 3.810671 2.187793 2.495657 14 C 2.986080 4.043436 2.883667 2.533305 3.210379 15 H 2.678770 3.751104 2.383351 2.821161 3.565077 16 H 4.059670 5.115410 3.902562 3.501692 4.091912 11 12 13 14 15 11 H 0.000000 12 C 2.123862 0.000000 13 H 2.485131 1.077193 0.000000 14 C 3.224382 1.316450 2.065865 0.000000 15 H 3.580023 2.099357 3.040883 1.072184 0.000000 16 H 4.105975 2.084030 2.392128 1.073629 1.822426 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.329275 0.033078 0.406157 2 1 0 0.951349 0.245103 1.390896 3 6 0 2.480187 0.546951 0.026693 4 1 0 3.062437 1.169003 0.679389 5 1 0 2.890735 0.367808 -0.950894 6 6 0 0.462240 -0.871931 -0.456274 7 1 0 0.954063 -1.834389 -0.562987 8 1 0 0.369994 -0.453171 -1.452386 9 6 0 -0.936000 -1.104245 0.137624 10 1 0 -1.443031 -1.877750 -0.434040 11 1 0 -0.835761 -1.497360 1.148216 12 6 0 -1.834434 0.113330 0.189507 13 1 0 -2.802709 -0.071948 0.623628 14 6 0 -1.548494 1.324939 -0.238607 15 1 0 -0.599660 1.578163 -0.668920 16 1 0 -2.264064 2.121807 -0.163504 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2722251 2.2230217 1.8051116 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4247379599 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687907531 A.U. after 11 cycles Convg = 0.3076D-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 0.000390337 0.000694110 0.000070053 2 1 -0.000532680 0.000524165 0.000149706 3 6 0.000114793 -0.000288232 -0.000091101 4 1 -0.000063454 0.000053406 -0.000002439 5 1 0.000141970 -0.000083346 -0.000038565 6 6 -0.001108186 -0.001362755 -0.001003522 7 1 -0.000004751 -0.000074267 0.000844755 8 1 0.000125889 0.000375025 -0.000239092 9 6 0.001030223 -0.000130333 0.002203111 10 1 0.000104544 -0.000190071 -0.000683901 11 1 -0.000596420 0.000192922 -0.000700323 12 6 0.000203442 0.000323748 -0.000074919 13 1 -0.000035638 -0.000151040 -0.000237896 14 6 0.000248257 0.000139196 -0.000359787 15 1 0.000110481 0.000038892 0.000176409 16 1 -0.000128808 -0.000061420 -0.000012490 ------------------------------------------------------------------- Cartesian Forces: Max 0.002203111 RMS 0.000544357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000924044 RMS 0.000326062 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -3.46D-04 DEPred=-2.48D-04 R= 1.40D+00 SS= 1.41D+00 RLast= 3.65D-01 DXNew= 7.1352D-01 1.0956D+00 Trust test= 1.40D+00 RLast= 3.65D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 -1 0 Eigenvalues --- 0.00133 0.00710 0.00761 0.01704 0.01876 Eigenvalues --- 0.03181 0.03195 0.03202 0.03460 0.03868 Eigenvalues --- 0.04623 0.05339 0.05472 0.09442 0.09857 Eigenvalues --- 0.12944 0.13702 0.15646 0.15993 0.15999 Eigenvalues --- 0.16000 0.16029 0.16107 0.21269 0.21957 Eigenvalues --- 0.22038 0.24765 0.26962 0.31217 0.33392 Eigenvalues --- 0.35400 0.35431 0.35465 0.35630 0.36513 Eigenvalues --- 0.36537 0.36633 0.36799 0.36804 0.37272 Eigenvalues --- 0.62844 0.63108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.59785047D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.69002 -0.75148 0.06146 Iteration 1 RMS(Cart)= 0.08911844 RMS(Int)= 0.00363052 Iteration 2 RMS(Cart)= 0.00491977 RMS(Int)= 0.00002199 Iteration 3 RMS(Cart)= 0.00001094 RMS(Int)= 0.00001937 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001937 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03310 -0.00019 -0.00047 -0.00031 -0.00079 2.03231 R2 2.48746 0.00001 -0.00023 -0.00004 -0.00027 2.48718 R3 2.87498 -0.00066 -0.00092 -0.00265 -0.00357 2.87141 R4 2.02824 0.00000 0.00010 0.00001 0.00011 2.02836 R5 2.03207 -0.00003 -0.00018 -0.00010 -0.00028 2.03179 R6 2.05242 0.00000 -0.00002 0.00041 0.00040 2.05282 R7 2.04938 0.00023 0.00096 0.00020 0.00116 2.05054 R8 2.90414 0.00092 -0.00247 0.00273 0.00026 2.90440 R9 2.05467 0.00001 0.00089 0.00084 0.00173 2.05640 R10 2.05788 -0.00045 0.00096 -0.00180 -0.00084 2.05704 R11 2.86115 0.00004 0.00120 -0.00077 0.00043 2.86158 R12 2.03560 -0.00018 -0.00021 -0.00046 -0.00067 2.03493 R13 2.48773 0.00001 0.00009 -0.00030 -0.00021 2.48752 R14 2.02613 -0.00020 -0.00095 -0.00036 -0.00131 2.02482 R15 2.02886 -0.00004 0.00012 -0.00024 -0.00012 2.02875 A1 2.08755 -0.00007 0.00164 -0.00001 0.00161 2.08917 A2 2.02183 0.00015 -0.00155 -0.00030 -0.00186 2.01997 A3 2.17378 -0.00008 -0.00011 0.00029 0.00017 2.17395 A4 2.12383 0.00010 0.00002 0.00077 0.00079 2.12462 A5 2.13041 -0.00011 -0.00003 -0.00084 -0.00087 2.12954 A6 2.02894 0.00001 0.00001 0.00007 0.00009 2.02903 A7 1.90157 -0.00053 -0.00435 -0.00336 -0.00771 1.89386 A8 1.91714 0.00024 0.00052 0.00303 0.00351 1.92065 A9 1.97075 0.00079 0.00205 0.00247 0.00449 1.97524 A10 1.86550 0.00027 -0.00052 -0.00034 -0.00085 1.86464 A11 1.89233 -0.00032 0.00043 -0.00384 -0.00340 1.88892 A12 1.91340 -0.00047 0.00169 0.00176 0.00342 1.91682 A13 1.90566 -0.00009 -0.00206 -0.00350 -0.00554 1.90012 A14 1.90652 -0.00065 -0.00157 -0.00144 -0.00308 1.90344 A15 2.01703 -0.00003 0.00692 -0.00193 0.00498 2.02201 A16 1.84838 0.00032 0.00027 0.00361 0.00389 1.85227 A17 1.88957 -0.00031 -0.00593 -0.00252 -0.00842 1.88115 A18 1.88928 0.00080 0.00185 0.00635 0.00819 1.89746 A19 1.99203 0.00034 -0.00251 0.00340 0.00085 1.99288 A20 2.21443 -0.00025 0.00348 -0.00422 -0.00077 2.21366 A21 2.07671 -0.00009 -0.00096 0.00084 -0.00016 2.07655 A22 2.14135 -0.00014 -0.00011 -0.00197 -0.00211 2.13924 A23 2.11250 0.00017 0.00039 0.00169 0.00205 2.11454 A24 2.02929 -0.00003 -0.00017 0.00009 -0.00012 2.02918 D1 0.01042 0.00000 -0.00071 0.00108 0.00037 0.01079 D2 -3.13243 0.00007 -0.00067 0.00405 0.00336 -3.12906 D3 -3.12504 0.00013 0.00442 0.00574 0.01016 -3.11488 D4 0.01530 0.00020 0.00445 0.00870 0.01316 0.02846 D5 -1.90856 0.00061 0.05288 0.12258 0.17546 -1.73310 D6 2.33660 0.00045 0.05573 0.12322 0.17895 2.51556 D7 0.19500 0.00034 0.05174 0.11699 0.16872 0.36373 D8 1.22711 0.00048 0.04793 0.11809 0.16602 1.39313 D9 -0.81091 0.00033 0.05078 0.11872 0.16952 -0.64139 D10 -2.95251 0.00021 0.04679 0.11250 0.15929 -2.79322 D11 -2.98325 0.00023 -0.03853 -0.02036 -0.05889 -3.04214 D12 -0.96937 0.00020 -0.04022 -0.01877 -0.05897 -1.02834 D13 1.16543 0.00073 -0.03409 -0.01291 -0.04699 1.11843 D14 -0.87442 -0.00016 -0.04240 -0.02567 -0.06808 -0.94250 D15 1.13946 -0.00019 -0.04409 -0.02409 -0.06816 1.07130 D16 -3.00892 0.00034 -0.03796 -0.01822 -0.05618 -3.06511 D17 1.15625 -0.00028 -0.04185 -0.02728 -0.06914 1.08711 D18 -3.11306 -0.00031 -0.04353 -0.02569 -0.06923 3.10090 D19 -0.97826 0.00022 -0.03741 -0.01983 -0.05725 -1.03551 D20 -3.12588 -0.00003 0.05233 0.03697 0.08927 -3.03661 D21 0.02235 0.00009 0.06520 0.03313 0.09830 0.12065 D22 1.01425 0.00035 0.05475 0.04488 0.09962 1.11387 D23 -2.12070 0.00047 0.06762 0.04103 0.10864 -2.01206 D24 -0.98192 -0.00028 0.05650 0.03869 0.09523 -0.88669 D25 2.16631 -0.00016 0.06937 0.03485 0.10426 2.27056 D26 -0.02061 -0.00009 -0.00328 -0.01717 -0.02046 -0.04107 D27 3.13109 0.00002 -0.01307 0.00614 -0.00693 3.12416 D28 3.12791 0.00003 0.01013 -0.02119 -0.01105 3.11686 D29 -0.00358 0.00014 0.00035 0.00212 0.00247 -0.00110 Item Value Threshold Converged? Maximum Force 0.000924 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.292349 0.001800 NO RMS Displacement 0.088877 0.001200 NO Predicted change in Energy=-2.312923D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.657948 -0.319748 -0.142251 2 1 0 -1.598642 -0.743066 0.844604 3 6 0 -2.588364 -0.735326 -0.975256 4 1 0 -3.303678 -1.484690 -0.694399 5 1 0 -2.674499 -0.346097 -1.973798 6 6 0 -0.635924 0.758820 -0.460038 7 1 0 -1.110271 1.728935 -0.341997 8 1 0 -0.326859 0.684249 -1.497514 9 6 0 0.597377 0.712089 0.455919 10 1 0 1.231164 1.569106 0.236799 11 1 0 0.277059 0.829339 1.489635 12 6 0 1.451550 -0.533815 0.350232 13 1 0 2.248135 -0.585161 1.072999 14 6 0 1.319320 -1.509469 -0.523477 15 1 0 0.534749 -1.528067 -1.252993 16 1 0 1.989919 -2.347824 -0.525574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075452 0.000000 3 C 1.316160 2.071594 0.000000 4 H 2.090547 2.413645 1.073360 0.000000 5 H 2.094907 3.042769 1.075177 1.824589 0.000000 6 C 1.519484 2.210108 2.511961 3.493591 2.769134 7 H 2.130012 2.785196 2.942509 3.906739 3.068443 8 H 2.148615 3.023273 2.720726 3.769714 2.607656 9 C 2.551272 2.662903 3.780505 4.622478 4.210517 10 H 3.472523 3.704506 4.622584 5.545953 4.879441 11 H 2.779874 2.531161 4.090784 4.790241 4.699863 12 C 3.155525 3.097072 4.256575 4.960606 4.739265 13 H 4.099361 3.856785 5.254487 5.895378 5.794174 14 C 3.228761 3.312630 4.009165 4.626224 4.405390 15 H 2.738924 3.093137 3.234102 3.879102 3.495123 16 H 4.191296 4.162980 4.874735 5.366160 5.278358 6 7 8 9 10 6 C 0.000000 7 H 1.086306 0.000000 8 H 1.085099 1.743652 0.000000 9 C 1.536942 2.141660 2.161224 0.000000 10 H 2.151316 2.417202 2.493642 1.088199 0.000000 11 H 2.154004 2.467556 3.051037 1.088540 1.739877 12 C 2.585534 3.487426 2.839117 1.514284 2.117478 13 H 3.531896 4.316960 3.853510 2.188298 2.524744 14 C 2.995353 4.052543 2.910508 2.532931 3.172289 15 H 2.688700 3.760860 2.386735 2.818262 3.506702 16 H 4.068241 5.124923 3.937715 3.502223 4.061928 11 12 13 14 15 11 H 0.000000 12 C 2.129755 0.000000 13 H 2.461613 1.076837 0.000000 14 C 3.257138 1.316341 2.065376 0.000000 15 H 3.625710 2.097473 3.038915 1.071491 0.000000 16 H 4.133923 2.085067 2.393552 1.073567 1.821719 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.337736 -0.033925 0.427608 2 1 0 1.030034 0.046923 1.454925 3 6 0 2.423877 0.588546 0.021277 4 1 0 3.024137 1.172864 0.692368 5 1 0 2.759160 0.542506 -0.999247 6 6 0 0.460521 -0.903445 -0.457412 7 1 0 0.928086 -1.879177 -0.554320 8 1 0 0.404634 -0.481203 -1.455424 9 6 0 -0.956130 -1.102868 0.104301 10 1 0 -1.488035 -1.812596 -0.526207 11 1 0 -0.886875 -1.564690 1.087584 12 6 0 -1.805315 0.146196 0.212832 13 1 0 -2.752295 -0.005361 0.702564 14 6 0 -1.504566 1.346387 -0.236439 15 1 0 -0.570182 1.566733 -0.712326 16 1 0 -2.185411 2.168646 -0.122922 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0436594 2.2848048 1.8336632 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6569367243 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.688281065 A.U. after 13 cycles Convg = 0.1841D-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 0.000985103 0.000937919 -0.000311600 2 1 -0.000644359 0.000421997 0.000578120 3 6 0.000141448 -0.000675527 -0.000178807 4 1 -0.000007154 0.000087947 -0.000002147 5 1 0.000039848 0.000034654 -0.000017181 6 6 -0.001315394 -0.001556830 -0.002125109 7 1 0.000479681 0.000487937 0.000814688 8 1 -0.000429258 0.000068090 0.000192784 9 6 0.001598074 0.000333252 0.001528815 10 1 -0.000579150 0.000154247 0.000306501 11 1 -0.000031409 -0.000452433 -0.000590023 12 6 -0.000230824 -0.000081437 -0.000024686 13 1 0.000417623 0.000187451 -0.000337938 14 6 -0.000609801 -0.000131765 0.000506899 15 1 0.000064824 0.000074043 -0.000315474 16 1 0.000120748 0.000110455 -0.000024841 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125109 RMS 0.000655078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001221317 RMS 0.000327047 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -3.74D-04 DEPred=-2.31D-04 R= 1.61D+00 SS= 1.41D+00 RLast= 5.18D-01 DXNew= 1.2000D+00 1.5529D+00 Trust test= 1.61D+00 RLast= 5.18D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 0 -1 0 Eigenvalues --- 0.00049 0.00715 0.00808 0.01702 0.01874 Eigenvalues --- 0.03180 0.03195 0.03205 0.03681 0.03870 Eigenvalues --- 0.04494 0.05386 0.05458 0.09478 0.09756 Eigenvalues --- 0.12976 0.14367 0.15650 0.15992 0.16000 Eigenvalues --- 0.16005 0.16019 0.16138 0.21305 0.21966 Eigenvalues --- 0.22073 0.25167 0.26926 0.31172 0.33496 Eigenvalues --- 0.35385 0.35447 0.35473 0.35757 0.36512 Eigenvalues --- 0.36627 0.36645 0.36799 0.36804 0.37712 Eigenvalues --- 0.62860 0.63122 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-4.78294298D-05. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.687907531259 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.77448 0.00000 0.00381 0.22170 RFO step: Lambda=-6.05938574D-04 EMin= 4.91354802D-04 Iteration 1 RMS(Cart)= 0.09078634 RMS(Int)= 0.00555439 Iteration 2 RMS(Cart)= 0.00737785 RMS(Int)= 0.00002537 Iteration 3 RMS(Cart)= 0.00002324 RMS(Int)= 0.00001657 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001657 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03231 0.00033 0.00016 0.00022 0.00038 2.03269 R2 2.48718 0.00018 0.00015 0.00003 0.00018 2.48737 R3 2.87141 -0.00090 0.00001 -0.00825 -0.00825 2.86316 R4 2.02836 -0.00006 -0.00006 0.00000 -0.00006 2.02829 R5 2.03179 0.00003 0.00009 -0.00033 -0.00025 2.03154 R6 2.05282 0.00031 -0.00032 0.00148 0.00116 2.05398 R7 2.05054 -0.00031 -0.00012 -0.00003 -0.00016 2.05038 R8 2.90440 0.00122 0.00263 0.00721 0.00985 2.91425 R9 2.05640 -0.00028 -0.00113 0.00097 -0.00016 2.05624 R10 2.05704 -0.00060 -0.00049 -0.00272 -0.00321 2.05384 R11 2.86158 -0.00025 -0.00096 0.00145 0.00049 2.86207 R12 2.03493 0.00007 0.00005 -0.00061 -0.00056 2.03436 R13 2.48752 -0.00011 0.00003 -0.00013 -0.00010 2.48742 R14 2.02482 0.00017 0.00076 -0.00140 -0.00064 2.02418 R15 2.02875 -0.00001 0.00001 -0.00013 -0.00012 2.02863 A1 2.08917 -0.00018 -0.00123 0.00111 -0.00016 2.08901 A2 2.01997 0.00007 0.00180 -0.00243 -0.00066 2.01930 A3 2.17395 0.00010 -0.00056 0.00110 0.00051 2.17446 A4 2.12462 0.00005 -0.00001 0.00125 0.00123 2.12585 A5 2.12954 -0.00007 -0.00001 -0.00155 -0.00156 2.12798 A6 2.02903 0.00003 0.00003 0.00030 0.00033 2.02936 A7 1.89386 0.00018 0.00125 -0.00833 -0.00707 1.88679 A8 1.92065 0.00003 0.00178 0.00426 0.00603 1.92668 A9 1.97524 0.00008 -0.00103 0.00520 0.00413 1.97937 A10 1.86464 0.00017 0.00247 0.00090 0.00341 1.86805 A11 1.88892 -0.00056 -0.00146 -0.00781 -0.00928 1.87965 A12 1.91682 0.00009 -0.00283 0.00512 0.00225 1.91907 A13 1.90012 -0.00016 0.00019 -0.00828 -0.00812 1.89201 A14 1.90344 0.00024 -0.00012 -0.00469 -0.00481 1.89862 A15 2.02201 -0.00068 -0.00625 0.00635 0.00010 2.02211 A16 1.85227 -0.00006 0.00209 0.00417 0.00626 1.85853 A17 1.88115 0.00052 0.00234 -0.00429 -0.00195 1.87920 A18 1.89746 0.00018 0.00238 0.00669 0.00910 1.90657 A19 1.99288 0.00025 0.00148 0.00208 0.00353 1.99640 A20 2.21366 -0.00034 -0.00190 -0.00071 -0.00263 2.21102 A21 2.07655 0.00008 0.00042 -0.00157 -0.00118 2.07537 A22 2.13924 0.00015 0.00011 -0.00068 -0.00055 2.13869 A23 2.11454 -0.00016 -0.00010 0.00121 0.00113 2.11567 A24 2.02918 0.00001 0.00004 -0.00048 -0.00043 2.02875 D1 0.01079 0.00000 -0.00165 -0.00093 -0.00258 0.00821 D2 -3.12906 -0.00005 -0.00185 -0.00047 -0.00232 -3.13139 D3 -3.11488 0.00012 -0.00210 0.01598 0.01388 -3.10100 D4 0.02846 0.00006 -0.00230 0.01644 0.01414 0.04259 D5 -1.73310 0.00081 -0.06504 0.25831 0.19326 -1.53984 D6 2.51556 0.00049 -0.06977 0.25965 0.18991 2.70546 D7 0.36373 0.00029 -0.06668 0.24604 0.17935 0.54308 D8 1.39313 0.00069 -0.06462 0.24203 0.17739 1.57053 D9 -0.64139 0.00037 -0.06935 0.24337 0.17404 -0.46735 D10 -2.79322 0.00017 -0.06626 0.22976 0.16349 -2.62974 D11 -3.04214 0.00031 0.04782 -0.02472 0.02309 -3.01904 D12 -1.02834 0.00029 0.05035 -0.02681 0.02355 -1.00479 D13 1.11843 0.00023 0.04894 -0.01708 0.03185 1.15028 D14 -0.94250 0.00021 0.04774 -0.03728 0.01045 -0.93204 D15 1.07130 0.00019 0.05027 -0.03938 0.01091 1.08221 D16 -3.06511 0.00013 0.04886 -0.02964 0.01921 -3.04590 D17 1.08711 0.00014 0.04834 -0.03782 0.01051 1.09762 D18 3.10090 0.00012 0.05087 -0.03991 0.01097 3.11187 D19 -1.03551 0.00006 0.04946 -0.03018 0.01926 -1.01624 D20 -3.03661 -0.00035 -0.06333 0.04747 -0.01588 -3.05248 D21 0.12065 -0.00023 -0.06392 0.06286 -0.00106 0.11959 D22 1.11387 -0.00007 -0.06111 0.05725 -0.00388 1.10999 D23 -2.01206 0.00005 -0.06170 0.07264 0.01093 -2.00113 D24 -0.88669 -0.00037 -0.06608 0.05119 -0.01488 -0.90157 D25 2.27056 -0.00025 -0.06667 0.06658 -0.00006 2.27050 D26 -0.04107 0.00017 0.01055 -0.01544 -0.00488 -0.04594 D27 3.12416 -0.00019 0.00346 -0.01784 -0.01437 3.10979 D28 3.11686 0.00030 0.00993 0.00058 0.01050 3.12736 D29 -0.00110 -0.00006 0.00284 -0.00182 0.00101 -0.00009 Item Value Threshold Converged? Maximum Force 0.001221 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.337455 0.001800 NO RMS Displacement 0.091255 0.001200 NO Predicted change in Energy=-2.589143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.691792 -0.268285 -0.107170 2 1 0 -1.747458 -0.564493 0.925394 3 6 0 -2.528715 -0.787466 -0.980408 4 1 0 -3.278239 -1.499315 -0.691420 5 1 0 -2.499018 -0.524181 -2.022293 6 6 0 -0.644777 0.776514 -0.435413 7 1 0 -1.092775 1.757606 -0.300684 8 1 0 -0.349972 0.702082 -1.476954 9 6 0 0.600789 0.701517 0.470774 10 1 0 1.237296 1.556308 0.251258 11 1 0 0.287355 0.808140 1.505965 12 6 0 1.444982 -0.548159 0.331153 13 1 0 2.257997 -0.616098 1.033525 14 6 0 1.294198 -1.503210 -0.562018 15 1 0 0.498763 -1.500757 -1.279404 16 1 0 1.964455 -2.340926 -0.599412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075651 0.000000 3 C 1.316257 2.071753 0.000000 4 H 2.091314 2.414802 1.073326 0.000000 5 H 2.093989 3.042257 1.075046 1.824635 0.000000 6 C 1.515121 2.205901 2.508441 3.489993 2.765538 7 H 2.121439 2.706293 3.000223 3.941631 3.185593 8 H 2.149047 3.054252 2.685559 3.746726 2.533675 9 C 2.555478 2.706238 3.757233 4.608819 4.162514 10 H 3.469462 3.723038 4.603598 5.533130 4.843295 11 H 2.770906 2.522230 4.081453 4.781873 4.689089 12 C 3.179592 3.247315 4.191387 4.925359 4.592866 13 H 4.125893 4.007246 5.195951 5.865613 5.654703 14 C 3.263137 3.513581 3.911777 4.574268 4.180835 15 H 2.773382 3.283783 3.124708 3.822495 3.239178 16 H 4.231582 4.388513 4.769379 5.310614 5.024714 6 7 8 9 10 6 C 0.000000 7 H 1.086920 0.000000 8 H 1.085015 1.746281 0.000000 9 C 1.542153 2.139774 2.167393 0.000000 10 H 2.149836 2.402996 2.497167 1.088115 0.000000 11 H 2.153792 2.463783 3.052088 1.086844 1.742536 12 C 2.590266 3.486542 2.837995 1.514544 2.116199 13 H 3.538820 4.317668 3.852481 2.190693 2.524504 14 C 2.995463 4.049550 2.898916 2.531461 3.166277 15 H 2.684393 3.756037 2.368940 2.814879 3.497714 16 H 4.068590 5.121900 3.922570 3.501620 4.054730 11 12 13 14 15 11 H 0.000000 12 C 2.135375 0.000000 13 H 2.476910 1.076539 0.000000 14 C 3.260771 1.316288 2.064373 0.000000 15 H 3.624083 2.096824 3.037625 1.071151 0.000000 16 H 4.142691 2.085622 2.393257 1.073504 1.821134 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.367218 -0.115297 0.432194 2 1 0 1.174850 -0.213702 1.485920 3 6 0 2.366263 0.635598 0.019159 4 1 0 3.007124 1.153003 0.707358 5 1 0 2.585029 0.766573 -1.025212 6 6 0 0.456185 -0.912146 -0.479201 7 1 0 0.890957 -1.899414 -0.612127 8 1 0 0.406676 -0.451943 -1.460537 9 6 0 -0.966090 -1.098649 0.087003 10 1 0 -1.508626 -1.780476 -0.564735 11 1 0 -0.896016 -1.587591 1.055122 12 6 0 -1.793330 0.162639 0.223648 13 1 0 -2.747768 0.018727 0.700382 14 6 0 -1.470439 1.364944 -0.203924 15 1 0 -0.531652 1.576232 -0.674455 16 1 0 -2.139411 2.196055 -0.085000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8804558 2.3331866 1.8528674 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7694983380 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.688771454 A.U. after 12 cycles Convg = 0.8368D-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 0.000403647 0.000450081 -0.000884984 2 1 -0.000390652 0.000412066 0.000616629 3 6 0.000184509 -0.000823521 -0.000011304 4 1 0.000148959 -0.000084459 -0.000021656 5 1 -0.000140002 0.000161701 -0.000018224 6 6 0.000458069 -0.000562014 -0.000353543 7 1 0.000520691 0.000592473 0.000255842 8 1 -0.000764519 0.000040300 0.000385473 9 6 -0.000009348 -0.000215102 -0.001656242 10 1 -0.000401722 0.000249773 0.001073775 11 1 0.000518125 -0.000497366 0.000508243 12 6 -0.000321722 0.000125098 -0.000604475 13 1 0.000155632 0.000230554 0.000291022 14 6 -0.000251325 0.000191692 0.000121947 15 1 -0.000132754 -0.000214990 -0.000007351 16 1 0.000022412 -0.000056284 0.000304849 ------------------------------------------------------------------- Cartesian Forces: Max 0.001656242 RMS 0.000469371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000780945 RMS 0.000347341 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -4.90D-04 DEPred=-2.59D-04 R= 1.89D+00 SS= 1.41D+00 RLast= 4.46D-01 DXNew= 2.0182D+00 1.3395D+00 Trust test= 1.89D+00 RLast= 4.46D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00057 0.00196 0.00769 0.01704 0.01923 Eigenvalues --- 0.03193 0.03202 0.03226 0.03662 0.03836 Eigenvalues --- 0.04670 0.05396 0.05674 0.09395 0.10160 Eigenvalues --- 0.12995 0.14732 0.15754 0.15996 0.16000 Eigenvalues --- 0.16004 0.16117 0.16185 0.21298 0.21933 Eigenvalues --- 0.23033 0.24597 0.27275 0.31132 0.33111 Eigenvalues --- 0.35391 0.35431 0.35651 0.35729 0.36516 Eigenvalues --- 0.36632 0.36677 0.36799 0.36806 0.37216 Eigenvalues --- 0.62845 0.63089 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.73379556D-05. Matrix for removal 2 Erem= -231.687561745794 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.95154 0.00000 0.00000 0.00000 0.04846 Point # 5 is marked for removal RFO step: Lambda=-6.14264084D-04 EMin= 5.69314844D-04 Iteration 1 RMS(Cart)= 0.10304187 RMS(Int)= 0.00975543 Iteration 2 RMS(Cart)= 0.01440841 RMS(Int)= 0.00012176 Iteration 3 RMS(Cart)= 0.00017215 RMS(Int)= 0.00000624 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000624 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03269 0.00050 0.00002 0.00168 0.00169 2.03438 R2 2.48737 0.00021 0.00002 0.00047 0.00050 2.48786 R3 2.86316 -0.00029 0.00040 -0.00962 -0.00923 2.85394 R4 2.02829 -0.00005 -0.00001 -0.00017 -0.00018 2.02811 R5 2.03154 0.00005 0.00003 -0.00016 -0.00013 2.03141 R6 2.05398 0.00035 -0.00013 0.00220 0.00207 2.05605 R7 2.05038 -0.00058 -0.00002 -0.00154 -0.00155 2.04883 R8 2.91425 -0.00031 0.00010 0.00571 0.00580 2.92005 R9 2.05624 -0.00026 -0.00024 -0.00068 -0.00092 2.05532 R10 2.05384 0.00029 0.00005 -0.00083 -0.00078 2.05306 R11 2.86207 -0.00053 -0.00023 -0.00153 -0.00176 2.86031 R12 2.03436 0.00029 0.00004 0.00035 0.00038 2.03475 R13 2.48742 -0.00019 0.00001 -0.00044 -0.00043 2.48699 R14 2.02418 0.00010 0.00019 -0.00107 -0.00088 2.02331 R15 2.02863 0.00005 0.00001 0.00016 0.00017 2.02880 A1 2.08901 -0.00021 -0.00026 -0.00036 -0.00063 2.08838 A2 2.01930 -0.00042 0.00042 -0.00466 -0.00424 2.01506 A3 2.17446 0.00063 -0.00015 0.00478 0.00462 2.17908 A4 2.12585 -0.00004 -0.00006 0.00094 0.00088 2.12673 A5 2.12798 0.00003 0.00007 -0.00130 -0.00123 2.12675 A6 2.02936 0.00001 -0.00001 0.00036 0.00035 2.02971 A7 1.88679 0.00064 0.00060 -0.00289 -0.00231 1.88448 A8 1.92668 -0.00016 0.00010 0.00372 0.00381 1.93049 A9 1.97937 -0.00060 -0.00042 0.00190 0.00146 1.98083 A10 1.86805 -0.00013 0.00037 0.00262 0.00301 1.87107 A11 1.87965 -0.00025 0.00013 -0.01097 -0.01085 1.86880 A12 1.91907 0.00051 -0.00072 0.00511 0.00438 1.92345 A13 1.89201 0.00000 0.00043 -0.00377 -0.00335 1.88865 A14 1.89862 0.00067 0.00020 -0.00239 -0.00218 1.89645 A15 2.02211 0.00000 -0.00136 0.00571 0.00436 2.02647 A16 1.85853 -0.00035 0.00016 -0.00031 -0.00015 1.85838 A17 1.87920 0.00042 0.00059 0.00107 0.00166 1.88086 A18 1.90657 -0.00078 0.00009 -0.00074 -0.00065 1.90592 A19 1.99640 -0.00056 0.00015 -0.00272 -0.00257 1.99384 A20 2.21102 0.00057 -0.00028 0.00388 0.00359 2.21462 A21 2.07537 0.00000 0.00015 -0.00104 -0.00090 2.07447 A22 2.13869 0.00034 0.00005 0.00198 0.00202 2.14071 A23 2.11567 -0.00040 -0.00007 -0.00195 -0.00203 2.11365 A24 2.02875 0.00005 0.00003 -0.00014 -0.00012 2.02863 D1 0.00821 -0.00010 -0.00024 -0.00648 -0.00672 0.00149 D2 -3.13139 -0.00014 -0.00029 -0.00619 -0.00648 -3.13786 D3 -3.10100 -0.00018 -0.00112 0.00309 0.00197 -3.09903 D4 0.04259 -0.00022 -0.00117 0.00338 0.00221 0.04480 D5 -1.53984 0.00045 -0.02337 0.25460 0.23123 -1.30861 D6 2.70546 0.00032 -0.02423 0.25107 0.22684 2.93230 D7 0.54308 0.00021 -0.02306 0.24007 0.21701 0.76008 D8 1.57053 0.00053 -0.02252 0.24544 0.22292 1.79345 D9 -0.46735 0.00040 -0.02339 0.24191 0.21853 -0.24882 D10 -2.62974 0.00029 -0.02221 0.23091 0.20870 -2.42104 D11 -3.01904 0.00011 0.00923 0.04302 0.05225 -2.96679 D12 -1.00479 0.00006 0.00976 0.03938 0.04914 -0.95565 D13 1.15028 -0.00043 0.00906 0.04063 0.04969 1.19997 D14 -0.93204 0.00038 0.00981 0.03313 0.04295 -0.88909 D15 1.08221 0.00033 0.01034 0.02949 0.03984 1.12205 D16 -3.04590 -0.00017 0.00965 0.03073 0.04039 -3.00551 D17 1.09762 0.00037 0.00994 0.03282 0.04276 1.14037 D18 3.11187 0.00031 0.01047 0.02918 0.03964 -3.13167 D19 -1.01624 -0.00018 0.00978 0.03042 0.04020 -0.97605 D20 -3.05248 -0.00007 -0.01293 -0.02034 -0.03327 -3.08575 D21 0.11959 -0.00034 -0.01375 -0.02502 -0.03877 0.08082 D22 1.10999 -0.00040 -0.01301 -0.02010 -0.03312 1.07687 D23 -2.00113 -0.00066 -0.01384 -0.02477 -0.03862 -2.03975 D24 -0.90157 0.00019 -0.01357 -0.01992 -0.03349 -0.93506 D25 2.27050 -0.00007 -0.01439 -0.02460 -0.03899 2.23151 D26 -0.04594 -0.00002 0.00252 -0.00274 -0.00022 -0.04616 D27 3.10979 0.00031 0.00143 0.00640 0.00783 3.11763 D28 3.12736 -0.00029 0.00166 -0.00758 -0.00592 3.12143 D29 -0.00009 0.00005 0.00057 0.00156 0.00213 0.00204 Item Value Threshold Converged? Maximum Force 0.000781 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.432114 0.001800 NO RMS Displacement 0.112549 0.001200 NO Predicted change in Energy=-4.015632D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.732070 -0.196327 -0.081646 2 1 0 -1.928564 -0.335828 0.967583 3 6 0 -2.447519 -0.852147 -0.971172 4 1 0 -3.229737 -1.527754 -0.682186 5 1 0 -2.279288 -0.742193 -2.027196 6 6 0 -0.653394 0.807691 -0.412138 7 1 0 -1.062520 1.803671 -0.255874 8 1 0 -0.372968 0.736505 -1.457015 9 6 0 0.598126 0.685272 0.485874 10 1 0 1.235312 1.546936 0.300220 11 1 0 0.287897 0.749630 1.525081 12 6 0 1.437141 -0.559670 0.293015 13 1 0 2.270267 -0.640551 0.970313 14 6 0 1.259930 -1.499504 -0.611044 15 1 0 0.442385 -1.489333 -1.302339 16 1 0 1.928090 -2.337121 -0.678586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076546 0.000000 3 C 1.316520 2.072359 0.000000 4 H 2.091973 2.415673 1.073230 0.000000 5 H 2.093462 3.042506 1.074978 1.824695 0.000000 6 C 1.510238 2.199392 2.507283 3.487804 2.766602 7 H 2.116280 2.612342 3.079487 3.997119 3.331596 8 H 2.146853 3.073834 2.657748 3.726709 2.479054 9 C 2.555213 2.767463 3.709798 4.573225 4.078320 10 H 3.462679 3.741695 4.575509 5.509583 4.796810 11 H 2.748940 2.530162 4.034783 4.736270 4.629757 12 C 3.211897 3.439929 4.095643 4.864972 4.385035 13 H 4.162049 4.209874 5.106040 5.811017 5.449205 14 C 3.306146 3.743354 3.780733 4.490320 3.886524 15 H 2.808951 3.479154 2.977788 3.724318 2.913955 16 H 4.282068 4.646377 4.629979 5.220945 4.697294 6 7 8 9 10 6 C 0.000000 7 H 1.088016 0.000000 8 H 1.084193 1.748447 0.000000 9 C 1.545223 2.135124 2.172664 0.000000 10 H 2.149685 2.378064 2.516195 1.087629 0.000000 11 H 2.154581 2.471119 3.054474 1.086432 1.741716 12 C 2.595621 3.483527 2.831814 1.513611 2.116264 13 H 3.543496 4.311058 3.843813 2.188274 2.511027 14 C 3.003918 4.053503 2.895128 2.532679 3.179906 15 H 2.696202 3.768779 2.375517 2.819728 3.523614 16 H 4.077363 5.125289 3.917652 3.501375 4.064960 11 12 13 14 15 11 H 0.000000 12 C 2.133779 0.000000 13 H 2.483981 1.076742 0.000000 14 C 3.250613 1.316061 2.063799 0.000000 15 H 3.609865 2.097372 3.037520 1.070688 0.000000 16 H 4.132119 2.084316 2.390460 1.073592 1.820750 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408114 -0.201388 -0.412500 2 1 0 -1.370083 -0.496442 -1.447125 3 6 0 -2.278704 0.707358 -0.025877 4 1 0 -2.960318 1.168095 -0.715042 5 1 0 -2.344921 1.030535 0.997231 6 6 0 -0.455652 -0.929844 0.505644 7 1 0 -0.850526 -1.929541 0.674342 8 1 0 -0.404655 -0.438143 1.470581 9 6 0 0.962807 -1.095911 -0.084365 10 1 0 1.519641 -1.776522 0.555667 11 1 0 0.881698 -1.580877 -1.053161 12 6 0 1.776720 0.172022 -0.228970 13 1 0 2.738063 0.029731 -0.692592 14 6 0 1.436706 1.378917 0.170794 15 1 0 0.489628 1.592528 0.622222 16 1 0 2.098890 2.213711 0.039522 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6785148 2.4105924 1.8775120 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0428101323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689089580 A.U. after 13 cycles Convg = 0.5396D-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 -0.000771271 -0.000309612 -0.000893969 2 1 0.000046828 0.000103780 0.000170966 3 6 0.000166061 -0.000302921 0.000423897 4 1 0.000192544 -0.000197080 0.000033228 5 1 -0.000307085 0.000270808 -0.000061084 6 6 0.001273383 0.001006471 0.001015234 7 1 0.000114601 0.000057718 -0.000581175 8 1 -0.000354648 -0.000123855 0.000159153 9 6 -0.000828741 -0.000385394 -0.002481282 10 1 0.000002874 0.000224601 0.000938412 11 1 0.000554227 -0.000369324 0.000868475 12 6 -0.000329667 -0.000035908 -0.000295522 13 1 0.000145464 0.000176792 0.000214840 14 6 -0.000082481 -0.000161922 0.000502069 15 1 0.000053103 0.000000422 -0.000055295 16 1 0.000124808 0.000045423 0.000042053 ------------------------------------------------------------------- Cartesian Forces: Max 0.002481282 RMS 0.000577217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001032555 RMS 0.000352618 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -3.18D-04 DEPred=-4.02D-04 R= 7.92D-01 SS= 1.41D+00 RLast= 5.65D-01 DXNew= 2.2527D+00 1.6948D+00 Trust test= 7.92D-01 RLast= 5.65D-01 DXMaxT set to 1.69D+00 ITU= 1 1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00108 0.00181 0.00776 0.01712 0.01916 Eigenvalues --- 0.03188 0.03199 0.03225 0.03673 0.03809 Eigenvalues --- 0.04634 0.05403 0.05624 0.09401 0.10123 Eigenvalues --- 0.13009 0.14355 0.15688 0.15997 0.16000 Eigenvalues --- 0.16000 0.16070 0.16140 0.21303 0.21890 Eigenvalues --- 0.22535 0.24818 0.27249 0.31254 0.33068 Eigenvalues --- 0.35399 0.35437 0.35573 0.35716 0.36518 Eigenvalues --- 0.36571 0.36633 0.36799 0.36805 0.37195 Eigenvalues --- 0.62851 0.63079 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.41832023D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91253 -0.33719 -0.29066 0.85490 -0.13958 Iteration 1 RMS(Cart)= 0.10210985 RMS(Int)= 0.00602933 Iteration 2 RMS(Cart)= 0.00781791 RMS(Int)= 0.00004403 Iteration 3 RMS(Cart)= 0.00004037 RMS(Int)= 0.00002599 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002599 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03438 0.00014 0.00017 -0.00047 -0.00030 2.03408 R2 2.48786 -0.00018 0.00003 -0.00041 -0.00038 2.48748 R3 2.85394 0.00070 0.00673 0.00109 0.00782 2.86176 R4 2.02811 -0.00001 -0.00002 0.00004 0.00003 2.02814 R5 2.03141 0.00004 0.00028 0.00000 0.00028 2.03170 R6 2.05605 -0.00007 -0.00095 -0.00060 -0.00155 2.05451 R7 2.04883 -0.00024 -0.00045 0.00036 -0.00009 2.04873 R8 2.92005 -0.00041 -0.00547 0.00091 -0.00457 2.91548 R9 2.05532 0.00002 -0.00088 0.00048 -0.00041 2.05491 R10 2.05306 0.00065 0.00224 0.00052 0.00276 2.05582 R11 2.86031 -0.00012 -0.00010 -0.00048 -0.00058 2.85973 R12 2.03475 0.00023 0.00065 0.00003 0.00068 2.03543 R13 2.48699 -0.00027 0.00025 -0.00044 -0.00020 2.48680 R14 2.02331 0.00000 0.00109 -0.00019 0.00089 2.02420 R15 2.02880 0.00004 0.00014 -0.00004 0.00010 2.02890 A1 2.08838 -0.00028 -0.00068 -0.00092 -0.00156 2.08682 A2 2.01506 -0.00055 0.00163 -0.00115 0.00051 2.01557 A3 2.17908 0.00083 -0.00073 0.00221 0.00151 2.18059 A4 2.12673 -0.00008 -0.00117 0.00002 -0.00115 2.12558 A5 2.12675 0.00010 0.00140 0.00008 0.00148 2.12823 A6 2.02971 -0.00002 -0.00023 -0.00010 -0.00033 2.02938 A7 1.88448 0.00026 0.00794 -0.00156 0.00638 1.89086 A8 1.93049 -0.00010 -0.00544 0.00096 -0.00440 1.92609 A9 1.98083 -0.00052 -0.00472 0.00072 -0.00392 1.97691 A10 1.87107 -0.00026 -0.00132 -0.00118 -0.00255 1.86851 A11 1.86880 0.00027 0.00752 0.00101 0.00853 1.87733 A12 1.92345 0.00037 -0.00337 -0.00010 -0.00337 1.92008 A13 1.88865 -0.00003 0.00737 0.00028 0.00767 1.89632 A14 1.89645 0.00037 0.00419 -0.00011 0.00413 1.90057 A15 2.02647 0.00099 -0.00244 0.00269 0.00025 2.02672 A16 1.85838 -0.00024 -0.00553 -0.00036 -0.00587 1.85251 A17 1.88086 -0.00016 0.00558 -0.00267 0.00290 1.88376 A18 1.90592 -0.00103 -0.00954 -0.00008 -0.00963 1.89629 A19 1.99384 -0.00064 -0.00243 -0.00041 -0.00285 1.99099 A20 2.21462 0.00086 0.00211 0.00079 0.00289 2.21751 A21 2.07447 -0.00022 0.00050 -0.00035 0.00014 2.07462 A22 2.14071 0.00013 0.00157 -0.00107 0.00052 2.14123 A23 2.11365 -0.00018 -0.00171 0.00082 -0.00088 2.11277 A24 2.02863 0.00005 0.00024 0.00016 0.00041 2.02904 D1 0.00149 -0.00016 0.00137 -0.00217 -0.00079 0.00069 D2 -3.13786 -0.00027 -0.00092 -0.00281 -0.00372 -3.14158 D3 -3.09903 -0.00032 -0.01253 -0.00638 -0.01891 -3.11794 D4 0.04480 -0.00043 -0.01482 -0.00701 -0.02184 0.02297 D5 -1.30861 -0.00026 -0.21669 0.00162 -0.21504 -1.52365 D6 2.93230 -0.00005 -0.21665 0.00343 -0.21325 2.71905 D7 0.76008 -0.00007 -0.20477 0.00227 -0.20247 0.55762 D8 1.79345 -0.00011 -0.20330 0.00567 -0.19763 1.59582 D9 -0.24882 0.00010 -0.20326 0.00747 -0.19584 -0.44466 D10 -2.42104 0.00008 -0.19138 0.00631 -0.18505 -2.60610 D11 -2.96679 0.00012 0.01882 0.01219 0.03102 -2.93578 D12 -0.95565 0.00002 0.01852 0.01186 0.03035 -0.92530 D13 1.19997 -0.00033 0.00745 0.01362 0.02106 1.22104 D14 -0.88909 0.00032 0.03097 0.01136 0.04233 -0.84676 D15 1.12205 0.00021 0.03067 0.01102 0.04166 1.16372 D16 -3.00551 -0.00014 0.01960 0.01278 0.03238 -2.97313 D17 1.14037 0.00035 0.03181 0.01047 0.04231 1.18268 D18 -3.13167 0.00025 0.03151 0.01013 0.04164 -3.09003 D19 -0.97605 -0.00010 0.02044 0.01189 0.03236 -0.94369 D20 -3.08575 -0.00001 -0.04228 0.00159 -0.04066 -3.12641 D21 0.08082 -0.00010 -0.05223 0.00009 -0.05211 0.02870 D22 1.07687 -0.00052 -0.05457 0.00146 -0.05310 1.02377 D23 -2.03975 -0.00061 -0.06452 -0.00004 -0.06456 -2.10430 D24 -0.93506 0.00038 -0.04610 0.00336 -0.04277 -0.97783 D25 2.23151 0.00030 -0.05605 0.00186 -0.05423 2.17728 D26 -0.04616 0.00010 0.01581 -0.00307 0.01274 -0.03343 D27 3.11763 -0.00001 0.00785 0.00170 0.00955 3.12718 D28 3.12143 0.00001 0.00546 -0.00463 0.00083 3.12226 D29 0.00204 -0.00010 -0.00250 0.00014 -0.00235 -0.00031 Item Value Threshold Converged? Maximum Force 0.001033 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.404036 0.001800 NO RMS Displacement 0.103367 0.001200 NO Predicted change in Energy=-1.046768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.712022 -0.243267 -0.108579 2 1 0 -1.790249 -0.509756 0.931359 3 6 0 -2.537248 -0.782257 -0.981037 4 1 0 -3.292750 -1.484847 -0.685340 5 1 0 -2.493094 -0.543521 -2.028393 6 6 0 -0.641547 0.774843 -0.441565 7 1 0 -1.066842 1.768681 -0.325770 8 1 0 -0.337878 0.677627 -1.477761 9 6 0 0.592055 0.685993 0.480705 10 1 0 1.210171 1.566176 0.320466 11 1 0 0.261849 0.732760 1.516218 12 6 0 1.467469 -0.536075 0.306651 13 1 0 2.310241 -0.571857 0.976431 14 6 0 1.305511 -1.510115 -0.563265 15 1 0 0.480525 -1.545020 -1.245588 16 1 0 1.996898 -2.330089 -0.611641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076387 0.000000 3 C 1.316317 2.071116 0.000000 4 H 2.091143 2.412888 1.073244 0.000000 5 H 2.094257 3.042247 1.075128 1.824647 0.000000 6 C 1.514379 2.203323 2.511826 3.492063 2.772063 7 H 2.123997 2.700920 3.016414 3.958460 3.206150 8 H 2.147318 3.053378 2.686117 3.746398 2.537588 9 C 2.553341 2.703382 3.752997 4.600426 4.162382 10 H 3.463723 3.699352 4.610011 5.531428 4.866429 11 H 2.736560 2.469213 4.045554 4.732845 4.667213 12 C 3.219831 3.317179 4.213847 4.954180 4.597667 13 H 4.178973 4.101208 5.232026 5.915111 5.665845 14 C 3.304111 3.580272 3.933333 4.599951 4.184532 15 H 2.791883 3.311689 3.123900 3.815115 3.233913 16 H 4.285322 4.476264 4.805280 5.357260 5.035776 6 7 8 9 10 6 C 0.000000 7 H 1.087198 0.000000 8 H 1.084144 1.746102 0.000000 9 C 1.542806 2.138821 2.168048 0.000000 10 H 2.153081 2.375588 2.533692 1.087413 0.000000 11 H 2.156574 2.496292 3.053952 1.087893 1.738885 12 C 2.593507 3.483474 2.813623 1.513305 2.117983 13 H 3.540814 4.310282 3.820576 2.186342 2.492314 14 C 3.004476 4.054006 2.885003 2.534123 3.202130 15 H 2.699493 3.771078 2.379884 2.823109 3.558715 16 H 4.078102 5.125246 3.904829 3.501936 4.082726 11 12 13 14 15 11 H 0.000000 12 C 2.127560 0.000000 13 H 2.487831 1.077103 0.000000 14 C 3.231713 1.315956 2.064092 0.000000 15 H 3.586597 2.097970 3.038466 1.071161 0.000000 16 H 4.113299 2.083757 2.389883 1.073645 1.821430 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389973 -0.132473 0.422533 2 1 0 1.223928 -0.275464 1.476379 3 6 0 2.369363 0.649235 0.019521 4 1 0 3.013652 1.152474 0.714859 5 1 0 2.569248 0.818980 -1.023135 6 6 0 0.458662 -0.898397 -0.493634 7 1 0 0.882971 -1.884417 -0.666046 8 1 0 0.391125 -0.408138 -1.458234 9 6 0 -0.952350 -1.095759 0.098264 10 1 0 -1.486695 -1.820921 -0.510903 11 1 0 -0.860640 -1.540340 1.086924 12 6 0 -1.810304 0.146354 0.203910 13 1 0 -2.782257 -0.026323 0.634769 14 6 0 -1.493250 1.364163 -0.181003 15 1 0 -0.538373 1.607938 -0.600728 16 1 0 -2.185517 2.177474 -0.071432 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9085772 2.3090943 1.8370907 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4818828145 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.688902785 A.U. after 13 cycles Convg = 0.5405D-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 0.000764521 -0.000738377 0.000001913 2 1 -0.000345121 0.000303722 0.000177423 3 6 0.000276822 -0.000188065 -0.000346978 4 1 -0.000190117 0.000274778 0.000092578 5 1 0.000238541 -0.000284580 -0.000052609 6 6 0.000331174 0.000152421 0.000266358 7 1 0.000002249 0.000171368 0.000365104 8 1 -0.000322168 0.000277712 -0.000077264 9 6 -0.000173150 -0.000051747 -0.000547531 10 1 -0.000011013 0.000031870 0.000022587 11 1 -0.000007734 0.000117468 0.000028067 12 6 -0.000117046 -0.000098861 0.000125818 13 1 0.000039255 0.000063899 -0.000042802 14 6 -0.000271651 -0.000173345 0.000049296 15 1 -0.000241849 0.000091380 -0.000034719 16 1 0.000027286 0.000050357 -0.000027239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764521 RMS 0.000249711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001430905 RMS 0.000340351 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= 1.87D-04 DEPred=-1.05D-04 R=-1.78D+00 Trust test=-1.78D+00 RLast= 5.23D-01 DXMaxT set to 8.47D-01 ITU= -1 1 1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00178 0.00210 0.00861 0.01697 0.01866 Eigenvalues --- 0.03123 0.03195 0.03205 0.03665 0.03930 Eigenvalues --- 0.04322 0.05243 0.05411 0.08942 0.09505 Eigenvalues --- 0.13033 0.13656 0.15677 0.15953 0.16000 Eigenvalues --- 0.16003 0.16021 0.16135 0.20963 0.21354 Eigenvalues --- 0.21990 0.24872 0.27709 0.31096 0.33124 Eigenvalues --- 0.35190 0.35434 0.35449 0.35689 0.36506 Eigenvalues --- 0.36575 0.36633 0.36799 0.36804 0.37219 Eigenvalues --- 0.62857 0.63055 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.50510819D-05. EnCoef did 15 forward-backward iterations Matrix for removal 1 Erem= -231.687907531259 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.27530 0.64748 0.00000 0.07722 0.00000 Point # 5 is marked for removal RFO step: Lambda=-3.87917226D-04 EMin= 1.77694342D-03 Iteration 1 RMS(Cart)= 0.10318944 RMS(Int)= 0.02260294 Iteration 2 RMS(Cart)= 0.03794649 RMS(Int)= 0.00084666 Iteration 3 RMS(Cart)= 0.00110383 RMS(Int)= 0.00000556 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000554 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03408 0.00012 0.00006 0.00074 0.00080 2.03487 R2 2.48748 0.00008 0.00023 -0.00001 0.00021 2.48769 R3 2.86176 -0.00013 -0.00432 -0.00346 -0.00778 2.85398 R4 2.02814 -0.00002 0.00000 -0.00008 -0.00008 2.02806 R5 2.03170 0.00000 -0.00018 -0.00008 -0.00025 2.03144 R6 2.05451 0.00019 0.00087 0.00104 0.00192 2.05642 R7 2.04873 -0.00004 0.00020 -0.00047 -0.00027 2.04847 R8 2.91548 -0.00086 0.00210 -0.00054 0.00156 2.91704 R9 2.05491 0.00002 0.00038 0.00019 0.00057 2.05548 R10 2.05582 0.00003 -0.00169 0.00064 -0.00105 2.05477 R11 2.85973 -0.00028 0.00052 -0.00101 -0.00050 2.85924 R12 2.03543 0.00000 -0.00048 0.00025 -0.00023 2.03520 R13 2.48680 0.00009 0.00018 -0.00031 -0.00013 2.48667 R14 2.02420 0.00021 -0.00053 -0.00050 -0.00103 2.02317 R15 2.02890 -0.00002 -0.00008 0.00007 0.00000 2.02889 A1 2.08682 0.00016 0.00119 0.00002 0.00120 2.08801 A2 2.01557 0.00021 0.00001 -0.00301 -0.00302 2.01255 A3 2.18059 -0.00037 -0.00149 0.00285 0.00135 2.18194 A4 2.12558 -0.00007 0.00067 -0.00002 0.00065 2.12623 A5 2.12823 0.00004 -0.00086 -0.00019 -0.00105 2.12718 A6 2.02938 0.00003 0.00019 0.00021 0.00040 2.02977 A7 1.89086 0.00035 -0.00390 -0.00024 -0.00414 1.88672 A8 1.92609 -0.00008 0.00243 -0.00030 0.00213 1.92822 A9 1.97691 -0.00049 0.00241 -0.00039 0.00202 1.97893 A10 1.86851 -0.00008 0.00135 -0.00002 0.00134 1.86985 A11 1.87733 0.00021 -0.00463 -0.00153 -0.00616 1.87117 A12 1.92008 0.00012 0.00193 0.00241 0.00436 1.92443 A13 1.89632 0.00027 -0.00467 -0.00044 -0.00509 1.89122 A14 1.90057 0.00051 -0.00245 0.00045 -0.00201 1.89857 A15 2.02672 -0.00143 -0.00053 0.00258 0.00205 2.02878 A16 1.85251 -0.00021 0.00378 -0.00189 0.00190 1.85440 A17 1.88376 0.00067 -0.00208 0.00085 -0.00121 1.88255 A18 1.89629 0.00029 0.00632 -0.00194 0.00438 1.90067 A19 1.99099 0.00037 0.00199 -0.00150 0.00049 1.99148 A20 2.21751 -0.00081 -0.00217 0.00131 -0.00087 2.21664 A21 2.07462 0.00043 0.00006 0.00017 0.00022 2.07484 A22 2.14123 -0.00019 -0.00049 -0.00015 -0.00064 2.14059 A23 2.11277 0.00008 0.00070 -0.00038 0.00033 2.11310 A24 2.02904 0.00011 -0.00026 0.00058 0.00032 2.02936 D1 0.00069 0.00024 0.00129 -0.00126 0.00002 0.00072 D2 -3.14158 0.00026 0.00338 -0.00228 0.00109 -3.14049 D3 -3.11794 0.00035 0.01248 0.00616 0.01865 -3.09929 D4 0.02297 0.00038 0.01456 0.00515 0.01972 0.04268 D5 -1.52365 0.00042 0.12306 0.16090 0.28395 -1.23970 D6 2.71905 0.00036 0.12236 0.16123 0.28357 3.00263 D7 0.55762 0.00062 0.11612 0.15857 0.27469 0.83231 D8 1.59582 0.00030 0.11231 0.15378 0.26609 1.86191 D9 -0.44466 0.00024 0.11161 0.15411 0.26571 -0.17895 D10 -2.60610 0.00050 0.10537 0.15145 0.25683 -2.34927 D11 -2.93578 -0.00042 -0.02829 -0.00191 -0.03021 -2.96599 D12 -0.92530 -0.00026 -0.02761 -0.00415 -0.03175 -0.95706 D13 1.22104 -0.00051 -0.02156 -0.00450 -0.02605 1.19498 D14 -0.84676 -0.00015 -0.03480 -0.00349 -0.03829 -0.88505 D15 1.16372 0.00001 -0.03411 -0.00572 -0.03983 1.12388 D16 -2.97313 -0.00023 -0.02807 -0.00608 -0.03414 -3.00727 D17 1.18268 -0.00006 -0.03478 -0.00308 -0.03786 1.14482 D18 -3.09003 0.00010 -0.03409 -0.00532 -0.03940 -3.12943 D19 -0.94369 -0.00014 -0.02804 -0.00567 -0.03371 -0.97740 D20 -3.12641 -0.00011 0.03326 -0.00111 0.03215 -3.09426 D21 0.02870 -0.00017 0.04084 0.00127 0.04211 0.07081 D22 1.02377 0.00001 0.04134 -0.00298 0.03836 1.06213 D23 -2.10430 -0.00005 0.04892 -0.00061 0.04831 -2.05599 D24 -0.97783 -0.00023 0.03473 -0.00022 0.03452 -0.94331 D25 2.17728 -0.00030 0.04231 0.00216 0.04447 2.22175 D26 -0.03343 -0.00002 -0.00884 -0.00139 -0.01023 -0.04365 D27 3.12718 -0.00002 -0.00642 -0.00463 -0.01106 3.11613 D28 3.12226 -0.00008 -0.00096 0.00110 0.00015 3.12241 D29 -0.00031 -0.00008 0.00146 -0.00215 -0.00068 -0.00100 Item Value Threshold Converged? Maximum Force 0.001431 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.548489 0.001800 NO RMS Displacement 0.138706 0.001200 NO Predicted change in Energy=-1.297932D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.737397 -0.177282 -0.078146 2 1 0 -1.974656 -0.276250 0.967527 3 6 0 -2.410165 -0.877075 -0.967335 4 1 0 -3.196068 -1.549596 -0.681262 5 1 0 -2.202846 -0.807041 -2.019820 6 6 0 -0.656172 0.825942 -0.402777 7 1 0 -1.058846 1.822993 -0.235603 8 1 0 -0.382744 0.763367 -1.449860 9 6 0 0.597639 0.684718 0.486502 10 1 0 1.240404 1.544574 0.311501 11 1 0 0.294916 0.738392 1.529467 12 6 0 1.426729 -0.564063 0.280458 13 1 0 2.266432 -0.649825 0.949359 14 6 0 1.235060 -1.501942 -0.622431 15 1 0 0.410987 -1.486079 -1.305709 16 1 0 1.899817 -2.341555 -0.698979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076809 0.000000 3 C 1.316429 2.072281 0.000000 4 H 2.091582 2.414903 1.073204 0.000000 5 H 2.093642 3.042705 1.074993 1.824724 0.000000 6 C 1.510262 2.197945 2.509080 3.488812 2.770138 7 H 2.118094 2.587093 3.106745 4.017547 3.377758 8 H 2.145112 3.075508 2.652229 3.722275 2.470589 9 C 2.552306 2.787750 3.687781 4.555002 4.043478 10 H 3.461779 3.752650 4.563602 5.499250 4.777146 11 H 2.748304 2.548771 4.020102 4.723260 4.607019 12 C 3.207786 3.482000 4.046816 4.823529 4.303967 13 H 4.160494 4.257549 5.059241 5.771258 5.367978 14 C 3.299465 3.785837 3.714442 4.431775 3.775551 15 H 2.799181 3.510353 2.905904 3.661259 2.793415 16 H 4.277714 4.696197 4.559896 5.157088 4.575062 6 7 8 9 10 6 C 0.000000 7 H 1.088212 0.000000 8 H 1.084002 1.747667 0.000000 9 C 1.543633 2.135661 2.171827 0.000000 10 H 2.150262 2.379788 2.519382 1.087715 0.000000 11 H 2.155412 2.474773 3.055525 1.087335 1.739919 12 C 2.595650 3.484600 2.833771 1.513043 2.117081 13 H 3.542284 4.310039 3.843370 2.186347 2.504992 14 C 3.007332 4.057935 2.904058 2.533283 3.186459 15 H 2.701768 3.775644 2.389727 2.821209 3.533859 16 H 4.080912 5.129509 3.926123 3.501337 4.069139 11 12 13 14 15 11 H 0.000000 12 C 2.130121 0.000000 13 H 2.480030 1.076980 0.000000 14 C 3.245556 1.315888 2.064063 0.000000 15 H 3.605547 2.097086 3.037652 1.070615 0.000000 16 H 4.126470 2.083887 2.390266 1.073644 1.821146 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413353 -0.222476 -0.404931 2 1 0 -1.420008 -0.558252 -1.428029 3 6 0 -2.240526 0.729255 -0.026806 4 1 0 -2.928994 1.185834 -0.711870 5 1 0 -2.263776 1.092446 0.984709 6 6 0 -0.453639 -0.949322 0.506953 7 1 0 -0.838548 -1.953825 0.671336 8 1 0 -0.407556 -0.462669 1.474479 9 6 0 0.963988 -1.094827 -0.086314 10 1 0 1.531167 -1.775614 0.544528 11 1 0 0.888659 -1.573460 -1.059727 12 6 0 1.763985 0.181545 -0.228358 13 1 0 2.728755 0.047101 -0.687737 14 6 0 1.410293 1.386005 0.166281 15 1 0 0.459635 1.591159 0.613919 16 1 0 2.066176 2.226201 0.037444 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5914978 2.4587740 1.8943034 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3317977740 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689042056 A.U. after 13 cycles Convg = 0.5614D-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 -0.001087338 0.000344210 -0.000468751 2 1 0.000202105 -0.000125009 0.000070214 3 6 -0.000149421 0.000126411 0.000445880 4 1 0.000257486 -0.000318604 0.000021339 5 1 -0.000346973 0.000325823 -0.000058375 6 6 0.000460570 0.000477681 0.000140216 7 1 0.000045266 -0.000224959 -0.000433220 8 1 0.000024047 -0.000238227 0.000012709 9 6 -0.000367398 -0.000153397 -0.000544974 10 1 0.000022003 0.000053705 0.000482330 11 1 0.000204955 -0.000254758 0.000321691 12 6 0.000139378 0.000075178 -0.000328337 13 1 0.000065005 0.000054142 0.000075792 14 6 0.000261634 -0.000003247 0.000079251 15 1 0.000286501 -0.000096576 0.000070333 16 1 -0.000017819 -0.000042373 0.000113902 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087338 RMS 0.000296118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002084025 RMS 0.000444037 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -1.39D-04 DEPred=-1.30D-04 R= 1.07D+00 SS= 1.41D+00 RLast= 6.82D-01 DXNew= 1.4252D+00 2.0475D+00 Trust test= 1.07D+00 RLast= 6.82D-01 DXMaxT set to 1.43D+00 ITU= 1 -1 1 1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00203 0.00211 0.00846 0.01713 0.01866 Eigenvalues --- 0.03181 0.03201 0.03231 0.03711 0.03932 Eigenvalues --- 0.04418 0.05243 0.05431 0.08999 0.09533 Eigenvalues --- 0.13070 0.13746 0.15678 0.15951 0.16000 Eigenvalues --- 0.16003 0.16020 0.16131 0.21202 0.21391 Eigenvalues --- 0.21985 0.25044 0.27729 0.31060 0.33327 Eigenvalues --- 0.35219 0.35438 0.35454 0.35684 0.36509 Eigenvalues --- 0.36573 0.36633 0.36799 0.36804 0.37300 Eigenvalues --- 0.62854 0.63070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.94913230D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64052 0.66084 -0.09740 -0.19467 -0.00929 Iteration 1 RMS(Cart)= 0.06044813 RMS(Int)= 0.00167248 Iteration 2 RMS(Cart)= 0.00225481 RMS(Int)= 0.00000562 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000509 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03487 0.00004 -0.00003 0.00000 -0.00003 2.03484 R2 2.48769 -0.00023 -0.00009 -0.00019 -0.00028 2.48741 R3 2.85398 0.00057 0.00320 0.00090 0.00410 2.85808 R4 2.02806 0.00002 0.00000 0.00002 0.00002 2.02808 R5 2.03144 0.00001 0.00015 -0.00002 0.00013 2.03157 R6 2.05642 -0.00029 -0.00072 -0.00032 -0.00104 2.05538 R7 2.04847 0.00001 -0.00025 0.00032 0.00007 2.04854 R8 2.91704 0.00067 -0.00066 -0.00028 -0.00095 2.91610 R9 2.05548 -0.00002 -0.00052 0.00014 -0.00038 2.05510 R10 2.05477 0.00024 0.00102 0.00018 0.00121 2.05597 R11 2.85924 0.00041 -0.00035 0.00044 0.00009 2.85933 R12 2.03520 0.00009 0.00036 -0.00001 0.00035 2.03554 R13 2.48667 -0.00016 -0.00010 -0.00001 -0.00011 2.48656 R14 2.02317 -0.00027 0.00046 -0.00010 0.00036 2.02353 R15 2.02889 0.00001 0.00006 -0.00004 0.00002 2.02891 A1 2.08801 -0.00029 -0.00103 -0.00011 -0.00113 2.08688 A2 2.01255 -0.00040 0.00037 0.00010 0.00049 2.01304 A3 2.18194 0.00069 0.00092 -0.00005 0.00089 2.18283 A4 2.12623 -0.00001 -0.00039 -0.00025 -0.00064 2.12559 A5 2.12718 0.00005 0.00056 0.00028 0.00084 2.12802 A6 2.02977 -0.00004 -0.00017 -0.00003 -0.00019 2.02958 A7 1.88672 -0.00034 0.00288 -0.00118 0.00170 1.88841 A8 1.92822 -0.00002 -0.00126 0.00005 -0.00121 1.92702 A9 1.97893 0.00039 -0.00157 0.00044 -0.00113 1.97780 A10 1.86985 0.00000 -0.00060 -0.00025 -0.00085 1.86900 A11 1.87117 -0.00015 0.00249 0.00028 0.00277 1.87395 A12 1.92443 0.00008 -0.00167 0.00058 -0.00109 1.92335 A13 1.89122 -0.00032 0.00338 -0.00002 0.00335 1.89457 A14 1.89857 -0.00043 0.00148 -0.00002 0.00147 1.90004 A15 2.02878 0.00208 0.00023 0.00133 0.00155 2.03033 A16 1.85440 0.00011 -0.00242 -0.00052 -0.00295 1.85146 A17 1.88255 -0.00082 0.00163 -0.00097 0.00065 1.88320 A18 1.90067 -0.00077 -0.00452 0.00004 -0.00448 1.89618 A19 1.99148 -0.00071 -0.00153 -0.00033 -0.00186 1.98962 A20 2.21664 0.00129 0.00189 0.00053 0.00242 2.21906 A21 2.07484 -0.00058 -0.00023 -0.00021 -0.00044 2.07440 A22 2.14059 0.00024 0.00079 -0.00031 0.00048 2.14107 A23 2.11310 -0.00018 -0.00079 0.00015 -0.00064 2.11246 A24 2.02936 -0.00006 -0.00002 0.00017 0.00015 2.02951 D1 0.00072 -0.00029 -0.00164 -0.00030 -0.00194 -0.00122 D2 -3.14049 -0.00035 -0.00286 -0.00030 -0.00315 3.13954 D3 -3.09929 -0.00041 -0.01187 0.00146 -0.01041 -3.10971 D4 0.04268 -0.00047 -0.01309 0.00147 -0.01163 0.03106 D5 -1.23970 -0.00038 -0.11792 0.00173 -0.11619 -1.35589 D6 3.00263 -0.00017 -0.11817 0.00269 -0.11548 2.88715 D7 0.83231 -0.00056 -0.11383 0.00156 -0.11227 0.72003 D8 1.86191 -0.00026 -0.10810 0.00003 -0.10807 1.75385 D9 -0.17895 -0.00005 -0.10835 0.00099 -0.10736 -0.28630 D10 -2.34927 -0.00044 -0.10401 -0.00014 -0.10415 -2.45342 D11 -2.96599 0.00056 0.03108 0.00001 0.03109 -2.93490 D12 -0.95706 0.00029 0.03080 -0.00063 0.03017 -0.92689 D13 1.19498 0.00044 0.02614 0.00038 0.02652 1.22150 D14 -0.88505 0.00028 0.03538 -0.00100 0.03438 -0.85067 D15 1.12388 0.00001 0.03510 -0.00164 0.03346 1.15734 D16 -3.00727 0.00016 0.03045 -0.00063 0.02981 -2.97746 D17 1.14482 0.00023 0.03518 -0.00083 0.03436 1.17918 D18 -3.12943 -0.00004 0.03490 -0.00147 0.03343 -3.09600 D19 -0.97740 0.00011 0.03025 -0.00046 0.02979 -0.94761 D20 -3.09426 0.00006 -0.03074 -0.00306 -0.03380 -3.12805 D21 0.07081 0.00006 -0.03876 -0.00246 -0.04121 0.02960 D22 1.06213 -0.00031 -0.03658 -0.00318 -0.03977 1.02236 D23 -2.05599 -0.00031 -0.04460 -0.00258 -0.04718 -2.10317 D24 -0.94331 0.00039 -0.03227 -0.00207 -0.03435 -0.97766 D25 2.22175 0.00039 -0.04028 -0.00148 -0.04176 2.17999 D26 -0.04365 0.00005 0.00742 0.00006 0.00748 -0.03617 D27 3.11613 0.00009 0.00832 -0.00022 0.00810 3.12423 D28 3.12241 0.00005 -0.00091 0.00068 -0.00023 3.12218 D29 -0.00100 0.00009 -0.00002 0.00041 0.00039 -0.00061 Item Value Threshold Converged? Maximum Force 0.002084 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.239108 0.001800 NO RMS Displacement 0.060517 0.001200 NO Predicted change in Energy=-1.413992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.731550 -0.199881 -0.090443 2 1 0 -1.905016 -0.362963 0.959698 3 6 0 -2.468680 -0.835057 -0.976891 4 1 0 -3.243354 -1.517310 -0.683301 5 1 0 -2.329377 -0.699296 -2.034211 6 6 0 -0.649647 0.804447 -0.419466 7 1 0 -1.057844 1.802453 -0.276762 8 1 0 -0.363100 0.723591 -1.461815 9 6 0 0.593811 0.681507 0.486047 10 1 0 1.222347 1.555380 0.331206 11 1 0 0.276662 0.718871 1.526099 12 6 0 1.450908 -0.549209 0.285636 13 1 0 2.300634 -0.603453 0.945414 14 6 0 1.269141 -1.509042 -0.595889 15 1 0 0.436604 -1.525579 -1.269114 16 1 0 1.951549 -2.335183 -0.663318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076793 0.000000 3 C 1.316282 2.071465 0.000000 4 H 2.091088 2.413112 1.073212 0.000000 5 H 2.094049 3.042481 1.075063 1.824680 0.000000 6 C 1.512431 2.200203 2.511489 3.491057 2.773110 7 H 2.120834 2.633545 3.071986 3.995316 3.311219 8 H 2.146187 3.069500 2.664207 3.731432 2.493690 9 C 2.552742 2.749436 3.717392 4.574495 4.099188 10 H 3.461826 3.722290 4.587917 5.514810 4.826334 11 H 2.736829 2.500179 4.026978 4.719371 4.634484 12 C 3.223586 3.428013 4.127815 4.890006 4.437879 13 H 4.182628 4.212545 5.147353 5.850098 5.506755 14 C 3.312632 3.715996 3.817162 4.513349 3.959014 15 H 2.801363 3.435471 3.000481 3.726303 2.986430 16 H 4.295686 4.625681 4.678368 5.258929 4.783492 6 7 8 9 10 6 C 0.000000 7 H 1.087660 0.000000 8 H 1.084038 1.746701 0.000000 9 C 1.543131 2.136904 2.170626 0.000000 10 H 2.152154 2.372749 2.533858 1.087515 0.000000 11 H 2.156523 2.491056 3.055642 1.087973 1.738343 12 C 2.596514 3.484313 2.822097 1.513090 2.117454 13 H 3.542490 4.308302 3.827698 2.185265 2.490083 14 C 3.010831 4.059889 2.898050 2.534791 3.201934 15 H 2.707557 3.780731 2.394875 2.824275 3.559596 16 H 4.084478 5.130877 3.918073 3.502129 4.081334 11 12 13 14 15 11 H 0.000000 12 C 2.127353 0.000000 13 H 2.486403 1.077164 0.000000 14 C 3.232869 1.315829 2.063900 0.000000 15 H 3.588363 2.097465 3.037936 1.070805 0.000000 16 H 4.114126 2.083472 2.389302 1.073655 1.821402 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408627 -0.189090 -0.412261 2 1 0 -1.345203 -0.455902 -1.453545 3 6 0 -2.299318 0.698074 -0.022122 4 1 0 -2.969579 1.168879 -0.715575 5 1 0 -2.396748 0.990908 1.007691 6 6 0 -0.456668 -0.925406 0.503740 7 1 0 -0.856295 -1.921682 0.679063 8 1 0 -0.400188 -0.430886 1.466755 9 6 0 0.956682 -1.094285 -0.092226 10 1 0 1.508208 -1.803323 0.520775 11 1 0 0.871251 -1.549599 -1.076643 12 6 0 1.789338 0.163440 -0.211633 13 1 0 2.763076 0.004752 -0.643992 14 6 0 1.452087 1.378284 0.164959 15 1 0 0.494495 1.608265 0.585375 16 1 0 2.130021 2.202487 0.047360 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7271216 2.3836368 1.8637430 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8341198389 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689152344 A.U. after 11 cycles Convg = 0.3205D-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 0.000128975 0.000014393 0.000059848 2 1 0.000009508 0.000095785 0.000020084 3 6 0.000072410 -0.000052395 -0.000136863 4 1 -0.000030778 0.000020733 0.000005396 5 1 0.000054761 -0.000037462 0.000007487 6 6 0.000074226 -0.000035337 0.000062009 7 1 -0.000070843 0.000010339 0.000070280 8 1 -0.000054331 -0.000001860 -0.000026383 9 6 -0.000087617 -0.000027423 -0.000055479 10 1 0.000019109 0.000002493 0.000005823 11 1 -0.000021923 0.000000619 -0.000001917 12 6 0.000055320 0.000007537 0.000007043 13 1 0.000003060 0.000017865 -0.000012575 14 6 -0.000061438 -0.000049335 -0.000005860 15 1 -0.000093616 0.000023716 -0.000000589 16 1 0.000003177 0.000010333 0.000001697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136863 RMS 0.000049736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000376377 RMS 0.000091761 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -1.10D-04 DEPred=-1.41D-04 R= 7.80D-01 SS= 1.41D+00 RLast= 3.04D-01 DXNew= 2.3968D+00 9.1237D-01 Trust test= 7.80D-01 RLast= 3.04D-01 DXMaxT set to 1.43D+00 ITU= 1 1 -1 1 1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00159 0.00236 0.00858 0.01706 0.01860 Eigenvalues --- 0.03192 0.03198 0.03244 0.03747 0.03932 Eigenvalues --- 0.04536 0.05312 0.05439 0.09008 0.09630 Eigenvalues --- 0.13087 0.13996 0.15731 0.15942 0.16001 Eigenvalues --- 0.16003 0.16016 0.16129 0.21383 0.21624 Eigenvalues --- 0.21992 0.25314 0.27938 0.31219 0.33463 Eigenvalues --- 0.35252 0.35440 0.35469 0.35680 0.36512 Eigenvalues --- 0.36583 0.36634 0.36800 0.36804 0.37380 Eigenvalues --- 0.62858 0.63087 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.75290017D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62052 0.32244 0.23704 -0.04797 -0.13203 Iteration 1 RMS(Cart)= 0.01018782 RMS(Int)= 0.00005795 Iteration 2 RMS(Cart)= 0.00007956 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03484 0.00000 0.00014 -0.00006 0.00007 2.03492 R2 2.48741 0.00006 0.00009 -0.00005 0.00004 2.48745 R3 2.85808 -0.00020 -0.00092 0.00011 -0.00081 2.85727 R4 2.02808 0.00001 -0.00002 0.00004 0.00002 2.02809 R5 2.03157 0.00000 0.00000 -0.00002 -0.00002 2.03155 R6 2.05538 0.00005 0.00028 -0.00018 0.00011 2.05548 R7 2.04854 0.00001 -0.00023 0.00023 0.00000 2.04854 R8 2.91610 -0.00018 0.00021 -0.00012 0.00009 2.91619 R9 2.05510 0.00001 -0.00008 0.00007 -0.00001 2.05509 R10 2.05597 0.00000 0.00000 0.00007 0.00007 2.05604 R11 2.85933 -0.00006 -0.00034 0.00029 -0.00006 2.85927 R12 2.03554 -0.00001 0.00005 -0.00005 0.00001 2.03555 R13 2.48656 0.00004 -0.00004 0.00004 0.00000 2.48655 R14 2.02353 0.00007 -0.00003 0.00000 -0.00003 2.02350 R15 2.02891 -0.00001 0.00003 -0.00003 0.00000 2.02892 A1 2.08688 0.00015 0.00000 0.00037 0.00038 2.08726 A2 2.01304 -0.00001 -0.00048 -0.00006 -0.00054 2.01251 A3 2.18283 -0.00014 0.00047 -0.00031 0.00016 2.18299 A4 2.12559 0.00001 0.00012 -0.00004 0.00007 2.12566 A5 2.12802 -0.00002 -0.00015 0.00002 -0.00013 2.12789 A6 2.02958 0.00001 0.00004 0.00002 0.00006 2.02964 A7 1.88841 0.00002 0.00044 -0.00096 -0.00053 1.88788 A8 1.92702 -0.00001 0.00005 -0.00009 -0.00004 1.92698 A9 1.97780 -0.00013 -0.00020 0.00011 -0.00009 1.97771 A10 1.86900 0.00000 0.00019 0.00019 0.00038 1.86937 A11 1.87395 0.00011 -0.00060 0.00075 0.00015 1.87410 A12 1.92335 0.00002 0.00013 0.00001 0.00015 1.92350 A13 1.89457 0.00008 -0.00004 -0.00007 -0.00012 1.89446 A14 1.90004 0.00013 0.00001 -0.00001 0.00001 1.90004 A15 2.03033 -0.00038 -0.00009 0.00016 0.00008 2.03040 A16 1.85146 -0.00004 -0.00007 0.00007 0.00000 1.85146 A17 1.88320 0.00014 0.00056 -0.00066 -0.00010 1.88310 A18 1.89618 0.00009 -0.00037 0.00049 0.00012 1.89631 A19 1.98962 0.00011 -0.00017 0.00012 -0.00006 1.98956 A20 2.21906 -0.00025 0.00013 -0.00013 -0.00001 2.21906 A21 2.07440 0.00013 0.00006 0.00001 0.00007 2.07447 A22 2.14107 -0.00006 0.00021 -0.00034 -0.00013 2.14094 A23 2.11246 0.00003 -0.00020 0.00019 -0.00001 2.11245 A24 2.02951 0.00004 -0.00002 0.00015 0.00014 2.02965 D1 -0.00122 0.00004 -0.00030 0.00007 -0.00023 -0.00145 D2 3.13954 0.00006 -0.00039 0.00047 0.00008 3.13962 D3 -3.10971 0.00003 -0.00026 0.00001 -0.00025 -3.10995 D4 0.03106 0.00005 -0.00035 0.00041 0.00006 0.03111 D5 -1.35589 0.00005 0.01972 -0.00072 0.01900 -1.33689 D6 2.88715 0.00005 0.01921 -0.00034 0.01887 2.90602 D7 0.72003 0.00013 0.01914 -0.00037 0.01878 0.73881 D8 1.75385 0.00006 0.01969 -0.00066 0.01903 1.77288 D9 -0.28630 0.00006 0.01919 -0.00028 0.01891 -0.26740 D10 -2.45342 0.00014 0.01912 -0.00031 0.01881 -2.43461 D11 -2.93490 -0.00010 0.00241 0.00046 0.00287 -2.93203 D12 -0.92689 -0.00004 0.00231 0.00050 0.00281 -0.92408 D13 1.22150 -0.00009 0.00177 0.00127 0.00304 1.22454 D14 -0.85067 -0.00007 0.00243 -0.00017 0.00226 -0.84841 D15 1.15734 -0.00001 0.00233 -0.00013 0.00220 1.15954 D16 -2.97746 -0.00006 0.00180 0.00064 0.00243 -2.97503 D17 1.17918 0.00000 0.00238 0.00049 0.00287 1.18205 D18 -3.09600 0.00006 0.00229 0.00053 0.00282 -3.09318 D19 -0.94761 0.00001 0.00175 0.00129 0.00304 -0.94457 D20 -3.12805 -0.00004 -0.00072 -0.00458 -0.00530 -3.13335 D21 0.02960 -0.00007 -0.00126 -0.00432 -0.00558 0.02402 D22 1.02236 0.00000 -0.00103 -0.00409 -0.00512 1.01724 D23 -2.10317 -0.00002 -0.00157 -0.00383 -0.00540 -2.10857 D24 -0.97766 -0.00007 -0.00106 -0.00408 -0.00513 -0.98279 D25 2.17999 -0.00009 -0.00160 -0.00382 -0.00542 2.17458 D26 -0.03617 -0.00002 0.00001 0.00019 0.00019 -0.03597 D27 3.12423 0.00001 0.00031 -0.00015 0.00016 3.12439 D28 3.12218 -0.00005 -0.00055 0.00045 -0.00010 3.12208 D29 -0.00061 -0.00002 -0.00025 0.00012 -0.00014 -0.00074 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.040110 0.001800 NO RMS Displacement 0.010188 0.001200 NO Predicted change in Energy=-6.576947D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.734083 -0.193889 -0.088946 2 1 0 -1.919309 -0.344237 0.961126 3 6 0 -2.459781 -0.841058 -0.976182 4 1 0 -3.236663 -1.521188 -0.683472 5 1 0 -2.308151 -0.717881 -2.033335 6 6 0 -0.650214 0.807941 -0.417148 7 1 0 -1.056311 1.806570 -0.272406 8 1 0 -0.364617 0.727878 -1.459820 9 6 0 0.593483 0.680548 0.487506 10 1 0 1.222621 1.554503 0.335648 11 1 0 0.276718 0.714336 1.527833 12 6 0 1.449651 -0.549956 0.282117 13 1 0 2.302387 -0.604688 0.937966 14 6 0 1.263678 -1.509188 -0.599182 15 1 0 0.427961 -1.525098 -1.268444 16 1 0 1.945720 -2.335317 -0.670371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076831 0.000000 3 C 1.316303 2.071739 0.000000 4 H 2.091155 2.413574 1.073220 0.000000 5 H 2.093984 3.042631 1.075052 1.824709 0.000000 6 C 1.512002 2.199490 2.511224 3.490772 2.772895 7 H 2.120111 2.625326 3.078143 3.999610 3.322774 8 H 2.145783 3.070420 2.661799 3.729565 2.489269 9 C 2.552351 2.754746 3.712154 4.570432 4.090198 10 H 3.461105 3.723998 4.584724 5.512140 4.821012 11 H 2.735355 2.502852 4.022159 4.715006 4.627603 12 C 3.225001 3.442857 4.117246 4.882335 4.417080 13 H 4.185258 4.229786 5.137905 5.843809 5.486210 14 C 3.313144 3.731364 3.801667 4.501146 3.929494 15 H 2.799601 3.446026 2.982010 3.711021 2.953467 16 H 4.297059 4.643773 4.662056 5.245957 4.750704 6 7 8 9 10 6 C 0.000000 7 H 1.087716 0.000000 8 H 1.084039 1.746989 0.000000 9 C 1.543182 2.137104 2.170778 0.000000 10 H 2.152108 2.372087 2.535023 1.087508 0.000000 11 H 2.156598 2.492148 3.055743 1.088008 1.738367 12 C 2.596592 3.484331 2.821130 1.513060 2.117347 13 H 3.542557 4.308134 3.825967 2.185200 2.488130 14 C 3.010848 4.059974 2.897673 2.534758 3.203404 15 H 2.707441 3.780895 2.395977 2.824116 3.562097 16 H 4.084491 5.130867 3.917148 3.502094 4.082358 11 12 13 14 15 11 H 0.000000 12 C 2.127444 0.000000 13 H 2.488193 1.077168 0.000000 14 C 3.231462 1.315827 2.063943 0.000000 15 H 3.585680 2.097378 3.037906 1.070788 0.000000 16 H 4.113156 2.083466 2.389358 1.073656 1.821466 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411227 -0.195989 -0.410106 2 1 0 -1.360755 -0.477260 -1.448327 3 6 0 -2.290135 0.703963 -0.022471 4 1 0 -2.963493 1.171641 -0.715051 5 1 0 -2.374056 1.011089 1.004353 6 6 0 -0.456192 -0.928378 0.505135 7 1 0 -0.853198 -1.925533 0.681751 8 1 0 -0.399755 -0.432555 1.467485 9 6 0 0.956745 -1.094065 -0.092832 10 1 0 1.510097 -1.803073 0.518546 11 1 0 0.870861 -1.548179 -1.077802 12 6 0 1.787324 0.165084 -0.211291 13 1 0 2.762729 0.007639 -0.640344 14 6 0 1.446406 1.379825 0.162312 15 1 0 0.486974 1.608389 0.579248 16 1 0 2.123073 2.205203 0.045649 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7079929 2.3937086 1.8672456 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8954403698 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689159181 A.U. after 9 cycles Convg = 0.7747D-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 0.000019486 -0.000054051 0.000037934 2 1 0.000000779 0.000040058 -0.000001447 3 6 0.000025712 -0.000030744 -0.000045371 4 1 -0.000021461 0.000016021 -0.000001369 5 1 0.000022610 -0.000007605 0.000004137 6 6 0.000056715 0.000014847 0.000014385 7 1 -0.000013541 0.000005575 0.000027846 8 1 -0.000018864 0.000012761 -0.000008332 9 6 -0.000073838 0.000025163 -0.000020330 10 1 0.000018063 0.000001511 0.000003181 11 1 0.000000620 -0.000001926 -0.000010578 12 6 0.000043655 -0.000012451 0.000007312 13 1 -0.000007228 0.000007361 -0.000002826 14 6 -0.000021655 -0.000027393 -0.000026308 15 1 -0.000033635 0.000003116 0.000019242 16 1 0.000002581 0.000007757 0.000002522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073838 RMS 0.000024672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000113311 RMS 0.000029736 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -6.84D-06 DEPred=-6.58D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 4.88D-02 DXNew= 2.3968D+00 1.4641D-01 Trust test= 1.04D+00 RLast= 4.88D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00168 0.00221 0.00820 0.01723 0.01865 Eigenvalues --- 0.03190 0.03211 0.03246 0.03754 0.03934 Eigenvalues --- 0.04574 0.05297 0.05450 0.09059 0.09634 Eigenvalues --- 0.13117 0.13969 0.15719 0.15954 0.15998 Eigenvalues --- 0.16003 0.16016 0.16127 0.21372 0.21725 Eigenvalues --- 0.21978 0.25163 0.27694 0.31389 0.33510 Eigenvalues --- 0.35282 0.35445 0.35456 0.35668 0.36512 Eigenvalues --- 0.36583 0.36634 0.36800 0.36805 0.37406 Eigenvalues --- 0.62851 0.63092 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.18677718D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38952 -0.32921 -0.01303 -0.04209 -0.00519 Iteration 1 RMS(Cart)= 0.00624109 RMS(Int)= 0.00002099 Iteration 2 RMS(Cart)= 0.00002810 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03492 -0.00001 0.00006 -0.00005 0.00001 2.03493 R2 2.48745 0.00002 0.00001 0.00002 0.00003 2.48748 R3 2.85727 -0.00001 -0.00040 0.00018 -0.00021 2.85706 R4 2.02809 0.00001 0.00000 0.00001 0.00001 2.02811 R5 2.03155 0.00000 -0.00001 0.00000 -0.00001 2.03154 R6 2.05548 0.00001 0.00006 -0.00001 0.00005 2.05554 R7 2.04854 0.00000 -0.00001 0.00001 0.00001 2.04854 R8 2.91619 -0.00007 0.00003 -0.00008 -0.00005 2.91614 R9 2.05509 0.00001 0.00000 0.00002 0.00001 2.05511 R10 2.05604 -0.00001 0.00006 -0.00005 0.00002 2.05606 R11 2.85927 0.00001 -0.00004 0.00013 0.00008 2.85935 R12 2.03555 -0.00001 0.00002 -0.00003 -0.00001 2.03554 R13 2.48655 0.00002 -0.00002 0.00003 0.00002 2.48657 R14 2.02350 0.00001 -0.00004 -0.00003 -0.00006 2.02343 R15 2.02892 0.00000 0.00000 -0.00001 -0.00001 2.02891 A1 2.08726 0.00006 0.00013 0.00013 0.00026 2.08752 A2 2.01251 0.00000 -0.00032 0.00000 -0.00032 2.01219 A3 2.18299 -0.00006 0.00019 -0.00015 0.00004 2.18302 A4 2.12566 0.00001 0.00001 0.00010 0.00011 2.12577 A5 2.12789 -0.00002 -0.00004 -0.00013 -0.00017 2.12772 A6 2.02964 0.00001 0.00003 0.00003 0.00005 2.02969 A7 1.88788 0.00001 -0.00027 -0.00004 -0.00030 1.88758 A8 1.92698 -0.00001 -0.00001 0.00009 0.00008 1.92706 A9 1.97771 -0.00003 -0.00003 0.00013 0.00011 1.97782 A10 1.86937 0.00000 0.00015 0.00001 0.00016 1.86953 A11 1.87410 0.00002 -0.00002 -0.00013 -0.00015 1.87395 A12 1.92350 0.00000 0.00018 -0.00008 0.00010 1.92360 A13 1.89446 0.00003 -0.00004 -0.00002 -0.00007 1.89439 A14 1.90004 0.00005 0.00002 0.00009 0.00011 1.90015 A15 2.03040 -0.00011 0.00022 -0.00002 0.00020 2.03060 A16 1.85146 -0.00001 -0.00012 0.00008 -0.00004 1.85142 A17 1.88310 0.00004 -0.00004 -0.00018 -0.00022 1.88288 A18 1.89631 0.00002 -0.00006 0.00006 0.00000 1.89631 A19 1.98956 0.00003 -0.00013 -0.00006 -0.00018 1.98937 A20 2.21906 -0.00008 0.00012 0.00003 0.00015 2.21921 A21 2.07447 0.00005 0.00001 0.00003 0.00004 2.07451 A22 2.14094 -0.00002 -0.00005 -0.00003 -0.00008 2.14086 A23 2.11245 0.00001 -0.00003 -0.00003 -0.00006 2.11239 A24 2.02965 0.00002 0.00008 0.00006 0.00014 2.02978 D1 -0.00145 0.00002 -0.00021 0.00014 -0.00007 -0.00152 D2 3.13962 0.00001 -0.00013 -0.00033 -0.00046 3.13916 D3 -3.10995 0.00003 0.00006 0.00070 0.00076 -3.10920 D4 0.03111 0.00002 0.00014 0.00023 0.00037 0.03149 D5 -1.33689 0.00002 0.01270 -0.00040 0.01230 -1.32459 D6 2.90602 0.00002 0.01269 -0.00044 0.01225 2.91827 D7 0.73881 0.00004 0.01248 -0.00051 0.01197 0.75078 D8 1.77288 0.00002 0.01245 -0.00094 0.01151 1.78439 D9 -0.26740 0.00002 0.01244 -0.00098 0.01146 -0.25594 D10 -2.43461 0.00004 0.01223 -0.00105 0.01118 -2.42343 D11 -2.93203 -0.00004 0.00172 -0.00022 0.00150 -2.93053 D12 -0.92408 -0.00002 0.00157 -0.00010 0.00148 -0.92260 D13 1.22454 -0.00003 0.00166 0.00004 0.00171 1.22625 D14 -0.84841 -0.00002 0.00136 -0.00028 0.00109 -0.84732 D15 1.15954 0.00000 0.00121 -0.00015 0.00106 1.16060 D16 -2.97503 -0.00002 0.00130 -0.00001 0.00129 -2.97374 D17 1.18205 -0.00001 0.00162 -0.00038 0.00124 1.18329 D18 -3.09318 0.00001 0.00147 -0.00025 0.00121 -3.09197 D19 -0.94457 -0.00001 0.00156 -0.00011 0.00144 -0.94312 D20 -3.13335 -0.00002 -0.00279 -0.00181 -0.00461 -3.13796 D21 0.02402 -0.00003 -0.00294 -0.00196 -0.00490 0.01912 D22 1.01724 -0.00001 -0.00285 -0.00163 -0.00448 1.01275 D23 -2.10857 -0.00002 -0.00300 -0.00178 -0.00478 -2.11336 D24 -0.98279 -0.00002 -0.00266 -0.00166 -0.00432 -0.98711 D25 2.17458 -0.00003 -0.00281 -0.00181 -0.00461 2.16996 D26 -0.03597 -0.00002 0.00011 -0.00033 -0.00022 -0.03620 D27 3.12439 0.00000 0.00008 0.00004 0.00012 3.12451 D28 3.12208 -0.00003 -0.00004 -0.00049 -0.00053 3.12155 D29 -0.00074 -0.00001 -0.00007 -0.00011 -0.00019 -0.00093 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.024475 0.001800 NO RMS Displacement 0.006240 0.001200 NO Predicted change in Energy=-9.990702D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.735610 -0.190663 -0.088256 2 1 0 -1.928301 -0.333387 0.961544 3 6 0 -2.454418 -0.844609 -0.976154 4 1 0 -3.233075 -1.523136 -0.684414 5 1 0 -2.295200 -0.728516 -2.032987 6 6 0 -0.650631 0.810086 -0.415565 7 1 0 -1.055540 1.808952 -0.268924 8 1 0 -0.365705 0.731266 -1.458519 9 6 0 0.593318 0.679982 0.488315 10 1 0 1.222689 1.554107 0.338355 11 1 0 0.277046 0.711324 1.528878 12 6 0 1.449313 -0.550137 0.279595 13 1 0 2.304625 -0.604218 0.932124 14 6 0 1.260304 -1.509780 -0.600626 15 1 0 0.421719 -1.526474 -1.266217 16 1 0 1.942554 -2.335519 -0.674260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076838 0.000000 3 C 1.316318 2.071913 0.000000 4 H 2.091241 2.413942 1.073227 0.000000 5 H 2.093897 3.042689 1.075046 1.824741 0.000000 6 C 1.511889 2.199182 2.511160 3.490734 2.772716 7 H 2.119810 2.620187 3.081951 4.002137 3.329777 8 H 2.145742 3.071139 2.660597 3.728723 2.486750 9 C 2.552325 2.758519 3.709144 4.568403 4.084650 10 H 3.460889 3.725552 4.582891 5.510836 4.817590 11 H 2.734866 2.505363 4.019579 4.713006 4.623470 12 C 3.226185 3.452580 4.111294 4.878605 4.404682 13 H 4.187566 4.241683 5.133012 5.841552 5.474096 14 C 3.313321 3.740518 3.792445 4.494180 3.911987 15 H 2.797509 3.450938 2.970058 3.700814 2.933654 16 H 4.297988 4.654879 4.652668 5.239007 4.731506 6 7 8 9 10 6 C 0.000000 7 H 1.087744 0.000000 8 H 1.084042 1.747116 0.000000 9 C 1.543157 2.136987 2.170834 0.000000 10 H 2.152043 2.371510 2.535512 1.087515 0.000000 11 H 2.156664 2.492522 3.055826 1.088018 1.738352 12 C 2.596770 3.484316 2.820873 1.513104 2.117228 13 H 3.542606 4.307739 3.824834 2.185110 2.486265 14 C 3.011262 4.060436 2.898650 2.534901 3.204763 15 H 2.707962 3.781792 2.398835 2.824230 3.564573 16 H 4.084894 5.131228 3.917689 3.502180 4.083232 11 12 13 14 15 11 H 0.000000 12 C 2.127487 0.000000 13 H 2.489546 1.077162 0.000000 14 C 3.230307 1.315837 2.063970 0.000000 15 H 3.583466 2.097311 3.037860 1.070754 0.000000 16 H 4.112297 2.083438 2.389345 1.073653 1.821511 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412827 -0.199723 -0.408887 2 1 0 -1.370516 -0.489329 -1.445188 3 6 0 -2.284738 0.707465 -0.022267 4 1 0 -2.960484 1.173258 -0.713804 5 1 0 -2.360390 1.022406 1.002824 6 6 0 -0.455955 -0.930489 0.505545 7 1 0 -0.851282 -1.928370 0.682002 8 1 0 -0.399745 -0.434793 1.467976 9 6 0 0.956816 -1.093928 -0.093370 10 1 0 1.511154 -1.803210 0.516809 11 1 0 0.871000 -1.546825 -1.078916 12 6 0 1.786405 0.166058 -0.210430 13 1 0 2.763354 0.009053 -0.636105 14 6 0 1.442955 1.380943 0.160409 15 1 0 0.481766 1.609023 0.573460 16 1 0 2.119204 2.206828 0.044944 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6965908 2.3995938 1.8690242 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9253445386 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689160119 A.U. after 9 cycles Convg = 0.5072D-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 -0.000037884 0.000008842 0.000001481 2 1 0.000015338 -0.000011260 -0.000002825 3 6 -0.000014360 0.000014386 -0.000000337 4 1 0.000006886 -0.000005943 -0.000001113 5 1 0.000003469 -0.000001247 -0.000000216 6 6 0.000020324 0.000003890 -0.000000066 7 1 -0.000012474 -0.000004777 -0.000004987 8 1 0.000002446 -0.000006144 0.000004772 9 6 -0.000004182 0.000010401 0.000003906 10 1 0.000003677 -0.000000257 -0.000002175 11 1 0.000000965 -0.000002460 -0.000007286 12 6 0.000018008 -0.000007871 0.000007667 13 1 0.000000222 0.000000184 -0.000001075 14 6 -0.000007248 -0.000005104 -0.000002517 15 1 0.000002132 0.000005324 0.000004128 16 1 0.000002681 0.000002035 0.000000642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037884 RMS 0.000009022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000027177 RMS 0.000007053 Search for a local minimum. Step number 14 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 10 11 12 13 14 DE= -9.38D-07 DEPred=-9.99D-07 R= 9.39D-01 Trust test= 9.39D-01 RLast= 3.13D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 -1 1 1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00164 0.00246 0.00801 0.01736 0.01859 Eigenvalues --- 0.03188 0.03219 0.03264 0.03761 0.03932 Eigenvalues --- 0.04530 0.05296 0.05454 0.09016 0.09644 Eigenvalues --- 0.13098 0.14015 0.15709 0.15924 0.15987 Eigenvalues --- 0.16001 0.16017 0.16127 0.21351 0.21816 Eigenvalues --- 0.21976 0.25078 0.27596 0.31397 0.33475 Eigenvalues --- 0.35289 0.35445 0.35450 0.35674 0.36514 Eigenvalues --- 0.36584 0.36634 0.36800 0.36805 0.37375 Eigenvalues --- 0.62845 0.63097 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.22932784D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04023 -0.05292 -0.03697 0.01145 0.03821 Iteration 1 RMS(Cart)= 0.00250495 RMS(Int)= 0.00000394 Iteration 2 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03493 0.00000 -0.00003 0.00000 -0.00003 2.03490 R2 2.48748 0.00000 0.00001 -0.00001 0.00000 2.48748 R3 2.85706 0.00002 0.00010 0.00010 0.00020 2.85726 R4 2.02811 0.00000 0.00000 -0.00001 -0.00001 2.02810 R5 2.03154 0.00000 0.00000 0.00000 0.00001 2.03155 R6 2.05554 0.00000 -0.00002 0.00000 -0.00002 2.05552 R7 2.04854 0.00000 0.00001 -0.00001 0.00000 2.04854 R8 2.91614 0.00001 -0.00002 -0.00003 -0.00004 2.91610 R9 2.05511 0.00000 0.00000 0.00000 0.00000 2.05511 R10 2.05606 -0.00001 -0.00002 0.00000 -0.00002 2.05604 R11 2.85935 0.00001 0.00002 0.00002 0.00004 2.85939 R12 2.03554 0.00000 -0.00001 0.00001 0.00000 2.03554 R13 2.48657 0.00000 0.00001 -0.00001 0.00001 2.48658 R14 2.02343 0.00000 0.00002 -0.00001 0.00001 2.02344 R15 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A1 2.08752 0.00001 0.00002 0.00000 0.00001 2.08753 A2 2.01219 0.00000 0.00009 0.00003 0.00011 2.01230 A3 2.18302 -0.00001 -0.00010 -0.00002 -0.00012 2.18291 A4 2.12577 0.00000 0.00001 -0.00001 0.00000 2.12577 A5 2.12772 0.00000 -0.00001 0.00001 0.00000 2.12772 A6 2.02969 0.00000 0.00000 0.00000 0.00000 2.02969 A7 1.88758 -0.00002 0.00007 -0.00007 0.00000 1.88758 A8 1.92706 -0.00001 -0.00002 -0.00006 -0.00008 1.92698 A9 1.97782 0.00003 -0.00002 0.00010 0.00009 1.97791 A10 1.86953 0.00000 -0.00001 -0.00001 -0.00002 1.86951 A11 1.87395 0.00000 0.00009 0.00002 0.00011 1.87406 A12 1.92360 -0.00001 -0.00011 0.00001 -0.00010 1.92350 A13 1.89439 0.00000 0.00003 0.00002 0.00005 1.89444 A14 1.90015 -0.00001 0.00001 0.00002 0.00002 1.90018 A15 2.03060 0.00002 -0.00015 0.00005 -0.00010 2.03051 A16 1.85142 0.00000 0.00007 -0.00004 0.00003 1.85145 A17 1.88288 -0.00001 0.00001 0.00001 0.00002 1.88289 A18 1.89631 -0.00001 0.00005 -0.00007 -0.00002 1.89629 A19 1.98937 0.00000 0.00007 0.00000 0.00006 1.98944 A20 2.21921 -0.00001 -0.00008 -0.00003 -0.00011 2.21910 A21 2.07451 0.00000 0.00001 0.00003 0.00004 2.07455 A22 2.14086 -0.00001 0.00000 -0.00004 -0.00004 2.14083 A23 2.11239 0.00000 0.00002 -0.00001 0.00001 2.11240 A24 2.02978 0.00001 -0.00002 0.00005 0.00003 2.02982 D1 -0.00152 0.00000 0.00010 -0.00001 0.00008 -0.00144 D2 3.13916 0.00001 0.00010 0.00032 0.00042 3.13958 D3 -3.10920 -0.00001 -0.00016 -0.00021 -0.00038 -3.10957 D4 0.03149 0.00000 -0.00016 0.00012 -0.00004 0.03145 D5 -1.32459 -0.00002 -0.00483 -0.00044 -0.00527 -1.32985 D6 2.91827 -0.00001 -0.00485 -0.00035 -0.00520 2.91307 D7 0.75078 -0.00001 -0.00468 -0.00039 -0.00507 0.74571 D8 1.78439 -0.00001 -0.00458 -0.00025 -0.00483 1.77956 D9 -0.25594 0.00000 -0.00460 -0.00016 -0.00476 -0.26070 D10 -2.42343 0.00000 -0.00443 -0.00020 -0.00463 -2.42806 D11 -2.93053 0.00000 -0.00037 -0.00028 -0.00064 -2.93117 D12 -0.92260 0.00000 -0.00026 -0.00030 -0.00057 -0.92317 D13 1.22625 0.00000 -0.00029 -0.00034 -0.00064 1.22561 D14 -0.84732 0.00000 -0.00023 -0.00029 -0.00052 -0.84784 D15 1.16060 0.00000 -0.00012 -0.00031 -0.00044 1.16016 D16 -2.97374 0.00000 -0.00015 -0.00035 -0.00051 -2.97425 D17 1.18329 0.00000 -0.00025 -0.00028 -0.00053 1.18276 D18 -3.09197 0.00000 -0.00014 -0.00031 -0.00045 -3.09242 D19 -0.94312 0.00000 -0.00017 -0.00035 -0.00052 -0.94365 D20 -3.13796 0.00000 0.00033 -0.00036 -0.00003 -3.13798 D21 0.01912 0.00000 0.00031 -0.00034 -0.00003 0.01909 D22 1.01275 0.00000 0.00039 -0.00043 -0.00004 1.01271 D23 -2.11336 0.00000 0.00037 -0.00041 -0.00004 -2.11340 D24 -0.98711 0.00000 0.00028 -0.00036 -0.00008 -0.98719 D25 2.16996 0.00000 0.00026 -0.00034 -0.00008 2.16988 D26 -0.03620 0.00000 0.00001 0.00011 0.00012 -0.03608 D27 3.12451 0.00000 0.00002 -0.00006 -0.00003 3.12448 D28 3.12155 0.00000 -0.00001 0.00013 0.00012 3.12166 D29 -0.00093 0.00000 0.00000 -0.00004 -0.00004 -0.00097 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.009633 0.001800 NO RMS Displacement 0.002505 0.001200 NO Predicted change in Energy=-3.528910D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.734900 -0.192160 -0.088713 2 1 0 -1.924433 -0.338485 0.961151 3 6 0 -2.456393 -0.843021 -0.976701 4 1 0 -3.234244 -1.522470 -0.684969 5 1 0 -2.300088 -0.723579 -2.033599 6 6 0 -0.650438 0.809309 -0.416022 7 1 0 -1.056099 1.807929 -0.269865 8 1 0 -0.365210 0.730316 -1.458879 9 6 0 0.593448 0.680321 0.488066 10 1 0 1.222570 1.554528 0.337541 11 1 0 0.277081 0.712262 1.528571 12 6 0 1.449813 -0.549721 0.280251 13 1 0 2.305138 -0.603148 0.932815 14 6 0 1.260988 -1.509985 -0.599334 15 1 0 0.422429 -1.527207 -1.264953 16 1 0 1.943426 -2.335613 -0.672469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076824 0.000000 3 C 1.316318 2.071910 0.000000 4 H 2.091239 2.413947 1.073225 0.000000 5 H 2.093901 3.042687 1.075049 1.824741 0.000000 6 C 1.511995 2.199341 2.511181 3.490785 2.772660 7 H 2.119892 2.622308 3.080256 4.001023 3.326680 8 H 2.145778 3.070840 2.661002 3.728986 2.487542 9 C 2.552469 2.757082 3.710477 4.569412 4.086842 10 H 3.461104 3.725052 4.583693 5.511501 4.818837 11 H 2.735262 2.504536 4.020843 4.714148 4.625202 12 C 3.225892 3.448737 4.113928 4.880398 4.409749 13 H 4.187402 4.237938 5.135754 5.843555 5.479254 14 C 3.312513 3.735564 3.795546 4.496065 3.918777 15 H 2.796419 3.446211 2.973015 3.702386 2.940873 16 H 4.297120 4.649470 4.656048 5.241147 4.739064 6 7 8 9 10 6 C 0.000000 7 H 1.087733 0.000000 8 H 1.084041 1.747092 0.000000 9 C 1.543135 2.137045 2.170741 0.000000 10 H 2.152062 2.371811 2.535251 1.087516 0.000000 11 H 2.156654 2.492434 3.055769 1.088007 1.738365 12 C 2.596693 3.484356 2.820882 1.513126 2.117259 13 H 3.542574 4.307859 3.824799 2.185173 2.486337 14 C 3.011027 4.060295 2.898670 2.534855 3.204755 15 H 2.707589 3.781452 2.398832 2.824094 3.564451 16 H 4.084658 5.131099 3.917673 3.502162 4.083253 11 12 13 14 15 11 H 0.000000 12 C 2.127488 0.000000 13 H 2.489627 1.077161 0.000000 14 C 3.230238 1.315840 2.063997 0.000000 15 H 3.583313 2.097297 3.037872 1.070760 0.000000 16 H 4.112277 2.083444 2.389395 1.073653 1.821534 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412030 -0.198145 -0.409532 2 1 0 -1.366079 -0.483592 -1.446817 3 6 0 -2.286999 0.705658 -0.021896 4 1 0 -2.961777 1.172671 -0.713549 5 1 0 -2.366045 1.016686 1.004138 6 6 0 -0.455867 -0.930019 0.504931 7 1 0 -0.851887 -1.927724 0.680760 8 1 0 -0.399780 -0.434814 1.467620 9 6 0 0.957100 -1.093885 -0.093347 10 1 0 1.510995 -1.803332 0.517043 11 1 0 0.871605 -1.546678 -1.078958 12 6 0 1.787032 0.165941 -0.209974 13 1 0 2.764164 0.008803 -0.635175 14 6 0 1.443540 1.380845 0.160776 15 1 0 0.482194 1.608955 0.573457 16 1 0 2.119953 2.206655 0.045739 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7013843 2.3975075 1.8682914 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9154517887 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689160167 A.U. after 9 cycles Convg = 0.2048D-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 0.000020295 -0.000006411 0.000002400 2 1 -0.000004285 0.000009368 0.000002126 3 6 0.000010235 -0.000009376 -0.000010213 4 1 -0.000006408 0.000006802 0.000000457 5 1 0.000001556 0.000000214 0.000000904 6 6 -0.000002258 -0.000002659 0.000003368 7 1 -0.000003964 0.000004089 0.000007038 8 1 -0.000006255 0.000001546 -0.000001743 9 6 -0.000003400 -0.000004007 -0.000004107 10 1 -0.000001807 0.000000125 -0.000001757 11 1 -0.000002425 0.000001664 -0.000000251 12 6 0.000008525 0.000000391 0.000003537 13 1 -0.000001338 0.000000302 -0.000000220 14 6 -0.000002484 -0.000002241 -0.000007699 15 1 -0.000005570 0.000000674 0.000004008 16 1 -0.000000418 -0.000000482 0.000002153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020295 RMS 0.000005356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000016678 RMS 0.000005361 Search for a local minimum. Step number 15 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 10 11 12 13 14 15 DE= -4.82D-08 DEPred=-3.53D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.23D-02 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 -1 1 1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00163 0.00218 0.00773 0.01796 0.01856 Eigenvalues --- 0.03174 0.03246 0.03335 0.03769 0.03924 Eigenvalues --- 0.04514 0.05287 0.05459 0.08991 0.09660 Eigenvalues --- 0.13100 0.14046 0.15679 0.15857 0.15979 Eigenvalues --- 0.16002 0.16018 0.16115 0.20964 0.21514 Eigenvalues --- 0.21993 0.24982 0.27522 0.31509 0.33317 Eigenvalues --- 0.35263 0.35436 0.35466 0.35656 0.36515 Eigenvalues --- 0.36583 0.36634 0.36800 0.36805 0.37320 Eigenvalues --- 0.62839 0.63099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.98053547D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.94106 0.21340 -0.18554 0.02904 0.00204 Iteration 1 RMS(Cart)= 0.00084281 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03490 0.00000 0.00000 0.00000 0.00001 2.03491 R2 2.48748 0.00000 0.00000 0.00000 0.00000 2.48749 R3 2.85726 -0.00002 -0.00003 -0.00004 -0.00007 2.85718 R4 2.02810 0.00000 0.00000 0.00000 0.00000 2.02810 R5 2.03155 0.00000 0.00000 0.00000 0.00000 2.03155 R6 2.05552 0.00001 0.00001 0.00001 0.00002 2.05554 R7 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R8 2.91610 -0.00001 -0.00001 0.00001 0.00001 2.91611 R9 2.05511 0.00000 0.00000 -0.00001 0.00000 2.05510 R10 2.05604 0.00000 0.00000 0.00000 0.00000 2.05604 R11 2.85939 0.00000 0.00001 0.00000 0.00001 2.85941 R12 2.03554 0.00000 0.00000 0.00000 0.00000 2.03554 R13 2.48658 0.00000 0.00000 0.00000 0.00000 2.48658 R14 2.02344 0.00000 -0.00001 0.00000 -0.00001 2.02343 R15 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A1 2.08753 0.00001 0.00003 0.00002 0.00005 2.08758 A2 2.01230 0.00000 -0.00004 0.00000 -0.00004 2.01227 A3 2.18291 -0.00001 0.00001 -0.00002 -0.00002 2.18289 A4 2.12577 0.00000 0.00002 -0.00001 0.00001 2.12578 A5 2.12772 0.00000 -0.00002 0.00000 -0.00002 2.12770 A6 2.02969 0.00000 0.00001 0.00000 0.00001 2.02970 A7 1.88758 0.00000 -0.00003 -0.00004 -0.00007 1.88751 A8 1.92698 0.00000 0.00002 -0.00004 -0.00002 1.92696 A9 1.97791 0.00000 0.00002 0.00002 0.00004 1.97795 A10 1.86951 0.00000 0.00002 0.00002 0.00003 1.86954 A11 1.87406 0.00000 -0.00004 0.00002 -0.00002 1.87404 A12 1.92350 0.00000 0.00002 0.00002 0.00004 1.92354 A13 1.89444 0.00000 -0.00002 -0.00004 -0.00005 1.89439 A14 1.90018 0.00000 0.00001 -0.00002 -0.00001 1.90017 A15 2.03051 -0.00001 0.00003 0.00003 0.00006 2.03057 A16 1.85145 0.00000 0.00000 0.00000 0.00000 1.85145 A17 1.88289 0.00001 -0.00003 0.00001 -0.00002 1.88287 A18 1.89629 0.00000 0.00001 0.00001 0.00001 1.89630 A19 1.98944 0.00001 -0.00003 0.00002 -0.00001 1.98943 A20 2.21910 -0.00001 0.00002 -0.00003 0.00000 2.21910 A21 2.07455 0.00001 0.00000 0.00001 0.00001 2.07456 A22 2.14083 0.00000 -0.00001 -0.00002 -0.00002 2.14080 A23 2.11240 0.00000 -0.00001 0.00000 -0.00001 2.11239 A24 2.02982 0.00000 0.00001 0.00001 0.00003 2.02985 D1 -0.00144 0.00001 -0.00001 0.00002 0.00002 -0.00142 D2 3.13958 0.00000 -0.00009 -0.00007 -0.00017 3.13942 D3 -3.10957 0.00001 0.00017 0.00009 0.00026 -3.10931 D4 0.03145 0.00000 0.00008 0.00000 0.00008 0.03153 D5 -1.32985 0.00001 0.00186 -0.00005 0.00181 -1.32804 D6 2.91307 0.00001 0.00185 -0.00002 0.00182 2.91490 D7 0.74571 0.00001 0.00179 -0.00003 0.00176 0.74747 D8 1.77956 0.00000 0.00169 -0.00012 0.00157 1.78114 D9 -0.26070 0.00000 0.00168 -0.00009 0.00159 -0.25911 D10 -2.42806 0.00000 0.00163 -0.00010 0.00153 -2.42653 D11 -2.93117 -0.00001 0.00012 -0.00003 0.00009 -2.93108 D12 -0.92317 0.00000 0.00011 -0.00006 0.00006 -0.92311 D13 1.22561 -0.00001 0.00015 -0.00004 0.00011 1.22572 D14 -0.84784 0.00000 0.00006 -0.00005 0.00001 -0.84783 D15 1.16016 0.00000 0.00005 -0.00008 -0.00002 1.16014 D16 -2.97425 0.00000 0.00009 -0.00006 0.00003 -2.97421 D17 1.18276 0.00000 0.00006 -0.00001 0.00006 1.18281 D18 -3.09242 0.00000 0.00006 -0.00004 0.00002 -3.09240 D19 -0.94365 0.00000 0.00010 -0.00002 0.00008 -0.94357 D20 -3.13798 0.00000 -0.00048 -0.00003 -0.00051 -3.13850 D21 0.01909 -0.00001 -0.00050 -0.00008 -0.00057 0.01852 D22 1.01271 0.00000 -0.00045 -0.00002 -0.00047 1.01225 D23 -2.11340 0.00000 -0.00047 -0.00006 -0.00053 -2.11393 D24 -0.98719 0.00000 -0.00043 -0.00003 -0.00046 -0.98766 D25 2.16988 -0.00001 -0.00045 -0.00007 -0.00053 2.16936 D26 -0.03608 0.00000 -0.00006 0.00003 -0.00004 -0.03611 D27 3.12448 0.00000 0.00000 0.00007 0.00007 3.12455 D28 3.12166 -0.00001 -0.00009 -0.00002 -0.00010 3.12156 D29 -0.00097 0.00000 -0.00002 0.00003 0.00001 -0.00096 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003398 0.001800 NO RMS Displacement 0.000843 0.001200 YES Predicted change in Energy=-3.304636D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.735076 -0.191774 -0.088611 2 1 0 -1.925678 -0.337040 0.961211 3 6 0 -2.455624 -0.843518 -0.976723 4 1 0 -3.233784 -1.522684 -0.685157 5 1 0 -2.298290 -0.724982 -2.033569 6 6 0 -0.650524 0.809586 -0.415773 7 1 0 -1.056080 1.808209 -0.269271 8 1 0 -0.365461 0.730827 -1.458692 9 6 0 0.593457 0.680246 0.488143 10 1 0 1.222584 1.554473 0.337765 11 1 0 0.277202 0.711940 1.528692 12 6 0 1.449794 -0.549755 0.279919 13 1 0 2.305439 -0.603117 0.932066 14 6 0 1.260551 -1.510072 -0.599521 15 1 0 0.421609 -1.527374 -1.264647 16 1 0 1.942969 -2.335691 -0.672940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076827 0.000000 3 C 1.316321 2.071944 0.000000 4 H 2.091247 2.414005 1.073225 0.000000 5 H 2.093891 3.042703 1.075048 1.824745 0.000000 6 C 1.511957 2.199285 2.511136 3.490744 2.772597 7 H 2.119812 2.621522 3.080724 4.001275 3.327594 8 H 2.145730 3.070919 2.660758 3.728800 2.487104 9 C 2.552476 2.757662 3.710065 4.569170 4.086061 10 H 3.461060 3.725327 4.583389 5.511306 4.818267 11 H 2.735257 2.505009 4.020558 4.713989 4.624673 12 C 3.226044 3.450103 4.113117 4.879945 4.408067 13 H 4.187690 4.239575 5.135074 5.843288 5.477605 14 C 3.312510 3.736835 3.794276 4.495169 3.916402 15 H 2.796100 3.446896 2.971368 3.701045 2.938184 16 H 4.297189 4.650966 4.654727 5.240220 4.736451 6 7 8 9 10 6 C 0.000000 7 H 1.087744 0.000000 8 H 1.084040 1.747120 0.000000 9 C 1.543140 2.137042 2.170771 0.000000 10 H 2.152025 2.371748 2.535259 1.087514 0.000000 11 H 2.156653 2.492412 3.055787 1.088009 1.738366 12 C 2.596753 3.484395 2.820958 1.513133 2.117250 13 H 3.542614 4.307844 3.824766 2.185171 2.486154 14 C 3.011110 4.060398 2.898917 2.534861 3.204900 15 H 2.707663 3.781594 2.399292 2.824073 3.564697 16 H 4.084741 5.131194 3.917880 3.502167 4.083364 11 12 13 14 15 11 H 0.000000 12 C 2.127505 0.000000 13 H 2.489796 1.077160 0.000000 14 C 3.230109 1.315841 2.064005 0.000000 15 H 3.583032 2.097280 3.037863 1.070754 0.000000 16 H 4.112179 2.083442 2.389402 1.073653 1.821546 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412225 -0.198612 -0.409395 2 1 0 -1.367432 -0.485207 -1.446417 3 6 0 -2.286244 0.706152 -0.021848 4 1 0 -2.961418 1.172863 -0.713319 5 1 0 -2.364173 1.018180 1.003966 6 6 0 -0.455872 -0.930320 0.504938 7 1 0 -0.851702 -1.928135 0.680637 8 1 0 -0.399899 -0.435192 1.467673 9 6 0 0.957119 -1.093865 -0.093384 10 1 0 1.511095 -1.803307 0.516936 11 1 0 0.871681 -1.546566 -1.079043 12 6 0 1.786924 0.166069 -0.209853 13 1 0 2.764247 0.008999 -0.634637 14 6 0 1.443081 1.380987 0.160527 15 1 0 0.481499 1.609007 0.572694 16 1 0 2.119404 2.206886 0.045591 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6998632 2.3983119 1.8685315 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9196445649 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689160202 A.U. after 7 cycles Convg = 0.9720D-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 -0.000000102 0.000001418 0.000000225 2 1 -0.000000315 -0.000001463 -0.000000046 3 6 -0.000002722 0.000000861 -0.000000310 4 1 0.000000241 -0.000000781 -0.000000075 5 1 0.000001320 -0.000001053 0.000000272 6 6 0.000000133 -0.000003616 0.000000194 7 1 0.000001641 0.000000655 0.000001155 8 1 0.000000702 0.000001381 -0.000000197 9 6 0.000001950 0.000001213 -0.000002758 10 1 -0.000000138 0.000000571 0.000000490 11 1 -0.000000385 0.000000066 0.000000276 12 6 -0.000000731 0.000001178 0.000001817 13 1 -0.000000470 0.000000706 -0.000000374 14 6 -0.000001275 -0.000002018 -0.000000461 15 1 -0.000000072 0.000000426 0.000000165 16 1 0.000000224 0.000000457 -0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003616 RMS 0.000001141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000002281 RMS 0.000000883 Search for a local minimum. Step number 16 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 10 11 12 13 14 15 16 DE= -3.53D-08 DEPred=-3.30D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.34D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 1 -1 1 1 1 1 1 1 0 -1 0 Eigenvalues --- 0.00161 0.00217 0.00655 0.01799 0.01860 Eigenvalues --- 0.03149 0.03236 0.03370 0.03786 0.03904 Eigenvalues --- 0.04516 0.05291 0.05471 0.09024 0.09659 Eigenvalues --- 0.13123 0.14053 0.15629 0.15827 0.15989 Eigenvalues --- 0.16000 0.16036 0.16108 0.20173 0.21486 Eigenvalues --- 0.22053 0.25120 0.27474 0.31676 0.33319 Eigenvalues --- 0.35252 0.35430 0.35457 0.35659 0.36513 Eigenvalues --- 0.36583 0.36634 0.36801 0.36805 0.37345 Eigenvalues --- 0.62822 0.63082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.55761084D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.87275 0.15948 0.00981 -0.04621 0.00417 Iteration 1 RMS(Cart)= 0.00005686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.48749 0.00000 0.00000 0.00000 0.00000 2.48749 R3 2.85718 0.00000 0.00001 0.00000 0.00001 2.85719 R4 2.02810 0.00000 0.00000 0.00000 0.00000 2.02810 R5 2.03155 0.00000 0.00000 0.00000 0.00000 2.03155 R6 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R7 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R8 2.91611 0.00000 0.00000 0.00000 0.00000 2.91611 R9 2.05510 0.00000 0.00000 0.00000 0.00000 2.05510 R10 2.05604 0.00000 0.00000 0.00000 0.00000 2.05604 R11 2.85941 0.00000 0.00000 -0.00001 0.00000 2.85940 R12 2.03554 0.00000 0.00000 0.00000 0.00000 2.03553 R13 2.48658 0.00000 0.00000 0.00000 0.00000 2.48658 R14 2.02343 0.00000 0.00000 0.00000 0.00000 2.02343 R15 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A1 2.08758 0.00000 0.00000 -0.00001 0.00000 2.08758 A2 2.01227 0.00000 0.00000 0.00001 0.00001 2.01227 A3 2.18289 0.00000 0.00000 0.00000 0.00000 2.18289 A4 2.12578 0.00000 0.00000 0.00000 0.00000 2.12579 A5 2.12770 0.00000 0.00000 0.00000 0.00000 2.12770 A6 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A7 1.88751 0.00000 0.00000 0.00000 0.00000 1.88750 A8 1.92696 0.00000 0.00000 0.00001 0.00001 1.92697 A9 1.97795 0.00000 0.00000 0.00001 0.00002 1.97796 A10 1.86954 0.00000 0.00000 0.00000 0.00000 1.86954 A11 1.87404 0.00000 0.00000 -0.00002 -0.00002 1.87402 A12 1.92354 0.00000 0.00000 0.00000 0.00000 1.92353 A13 1.89439 0.00000 0.00001 -0.00001 0.00000 1.89439 A14 1.90017 0.00000 0.00001 -0.00001 0.00000 1.90017 A15 2.03057 0.00000 0.00000 0.00000 0.00000 2.03057 A16 1.85145 0.00000 0.00000 0.00000 0.00000 1.85145 A17 1.88287 0.00000 -0.00001 0.00001 0.00001 1.88288 A18 1.89630 0.00000 0.00000 0.00000 0.00000 1.89630 A19 1.98943 0.00000 0.00000 0.00000 0.00000 1.98942 A20 2.21910 0.00000 0.00000 0.00000 0.00000 2.21910 A21 2.07456 0.00000 0.00000 0.00000 0.00000 2.07457 A22 2.14080 0.00000 0.00000 0.00000 0.00000 2.14080 A23 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A24 2.02985 0.00000 0.00000 0.00000 0.00000 2.02985 D1 -0.00142 0.00000 0.00000 0.00000 -0.00001 -0.00143 D2 3.13942 0.00000 0.00002 0.00003 0.00004 3.13946 D3 -3.10931 0.00000 -0.00001 -0.00001 -0.00002 -3.10933 D4 0.03153 0.00000 0.00000 0.00002 0.00003 0.03156 D5 -1.32804 0.00000 0.00004 0.00001 0.00005 -1.32799 D6 2.91490 0.00000 0.00004 0.00001 0.00005 2.91494 D7 0.74747 0.00000 0.00004 -0.00001 0.00003 0.74750 D8 1.78114 0.00000 0.00005 0.00002 0.00006 1.78120 D9 -0.25911 0.00000 0.00005 0.00001 0.00006 -0.25905 D10 -2.42653 0.00000 0.00005 0.00000 0.00004 -2.42649 D11 -2.93108 0.00000 0.00002 -0.00004 -0.00002 -2.93110 D12 -0.92311 0.00000 0.00002 -0.00005 -0.00002 -0.92313 D13 1.22572 0.00000 0.00002 -0.00005 -0.00002 1.22570 D14 -0.84783 0.00000 0.00002 -0.00004 -0.00002 -0.84785 D15 1.16014 0.00000 0.00002 -0.00005 -0.00003 1.16011 D16 -2.97421 0.00000 0.00002 -0.00005 -0.00003 -2.97424 D17 1.18281 0.00000 0.00002 -0.00006 -0.00004 1.18277 D18 -3.09240 0.00000 0.00002 -0.00007 -0.00004 -3.09244 D19 -0.94357 0.00000 0.00002 -0.00007 -0.00005 -0.94362 D20 -3.13850 0.00000 -0.00011 0.00004 -0.00007 -3.13857 D21 0.01852 0.00000 -0.00011 0.00004 -0.00007 0.01845 D22 1.01225 0.00000 -0.00011 0.00003 -0.00008 1.01217 D23 -2.11393 0.00000 -0.00011 0.00004 -0.00007 -2.11400 D24 -0.98766 0.00000 -0.00010 0.00003 -0.00008 -0.98773 D25 2.16936 0.00000 -0.00011 0.00004 -0.00007 2.16928 D26 -0.03611 0.00000 0.00000 0.00000 0.00000 -0.03611 D27 3.12455 0.00000 -0.00001 -0.00001 -0.00001 3.12453 D28 3.12156 0.00000 -0.00001 0.00001 0.00001 3.12157 D29 -0.00096 0.00000 -0.00001 0.00000 -0.00001 -0.00097 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000186 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-3.905254D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3163 -DE/DX = 0.0 ! ! R3 R(1,6) 1.512 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0732 -DE/DX = 0.0 ! ! R5 R(3,5) 1.075 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0877 -DE/DX = 0.0 ! ! R7 R(6,8) 1.084 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5431 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0875 -DE/DX = 0.0 ! ! R10 R(9,11) 1.088 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5131 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0772 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3158 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0708 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0737 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6097 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.2943 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.0704 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.7984 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.9085 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.2931 -DE/DX = 0.0 ! ! A7 A(1,6,7) 108.1461 -DE/DX = 0.0 ! ! A8 A(1,6,8) 110.4069 -DE/DX = 0.0 ! ! A9 A(1,6,9) 113.328 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.1168 -DE/DX = 0.0 ! ! A11 A(7,6,9) 107.3746 -DE/DX = 0.0 ! ! A12 A(8,6,9) 110.2105 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.5405 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.8716 -DE/DX = 0.0 ! ! A15 A(6,9,12) 116.3432 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.0802 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.8806 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.6502 -DE/DX = 0.0 ! ! A19 A(9,12,13) 113.9857 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1449 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8637 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.6589 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.0311 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3016 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0815 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.8754 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -178.1503 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 1.8066 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -76.0913 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 167.0113 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) 42.8269 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 102.0517 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -14.8458 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) -139.0301 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -167.9386 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) -52.8903 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 70.2288 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -48.5771 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 66.4712 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -170.4098 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 67.7703 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -177.1814 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -54.0624 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -179.8225 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 1.0609 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 57.9975 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -121.1191 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -56.5885 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 124.2949 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -2.0692 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.0235 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 178.8523 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.055 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.735076 -0.191774 -0.088611 2 1 0 -1.925678 -0.337040 0.961211 3 6 0 -2.455624 -0.843518 -0.976723 4 1 0 -3.233784 -1.522684 -0.685157 5 1 0 -2.298290 -0.724982 -2.033569 6 6 0 -0.650524 0.809586 -0.415773 7 1 0 -1.056080 1.808209 -0.269271 8 1 0 -0.365461 0.730827 -1.458692 9 6 0 0.593457 0.680246 0.488143 10 1 0 1.222584 1.554473 0.337765 11 1 0 0.277202 0.711940 1.528692 12 6 0 1.449794 -0.549755 0.279919 13 1 0 2.305439 -0.603117 0.932066 14 6 0 1.260551 -1.510072 -0.599521 15 1 0 0.421609 -1.527374 -1.264647 16 1 0 1.942969 -2.335691 -0.672940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076827 0.000000 3 C 1.316321 2.071944 0.000000 4 H 2.091247 2.414005 1.073225 0.000000 5 H 2.093891 3.042703 1.075048 1.824745 0.000000 6 C 1.511957 2.199285 2.511136 3.490744 2.772597 7 H 2.119812 2.621522 3.080724 4.001275 3.327594 8 H 2.145730 3.070919 2.660758 3.728800 2.487104 9 C 2.552476 2.757662 3.710065 4.569170 4.086061 10 H 3.461060 3.725327 4.583389 5.511306 4.818267 11 H 2.735257 2.505009 4.020558 4.713989 4.624673 12 C 3.226044 3.450103 4.113117 4.879945 4.408067 13 H 4.187690 4.239575 5.135074 5.843288 5.477605 14 C 3.312510 3.736835 3.794276 4.495169 3.916402 15 H 2.796100 3.446896 2.971368 3.701045 2.938184 16 H 4.297189 4.650966 4.654727 5.240220 4.736451 6 7 8 9 10 6 C 0.000000 7 H 1.087744 0.000000 8 H 1.084040 1.747120 0.000000 9 C 1.543140 2.137042 2.170771 0.000000 10 H 2.152025 2.371748 2.535259 1.087514 0.000000 11 H 2.156653 2.492412 3.055787 1.088009 1.738366 12 C 2.596753 3.484395 2.820958 1.513133 2.117250 13 H 3.542614 4.307844 3.824766 2.185171 2.486154 14 C 3.011110 4.060398 2.898917 2.534861 3.204900 15 H 2.707663 3.781594 2.399292 2.824073 3.564697 16 H 4.084741 5.131194 3.917880 3.502167 4.083364 11 12 13 14 15 11 H 0.000000 12 C 2.127505 0.000000 13 H 2.489796 1.077160 0.000000 14 C 3.230109 1.315841 2.064005 0.000000 15 H 3.583032 2.097280 3.037863 1.070754 0.000000 16 H 4.112179 2.083442 2.389402 1.073653 1.821546 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412225 -0.198612 -0.409395 2 1 0 -1.367432 -0.485207 -1.446417 3 6 0 -2.286244 0.706152 -0.021848 4 1 0 -2.961418 1.172863 -0.713319 5 1 0 -2.364173 1.018180 1.003966 6 6 0 -0.455872 -0.930320 0.504938 7 1 0 -0.851702 -1.928135 0.680637 8 1 0 -0.399899 -0.435192 1.467673 9 6 0 0.957119 -1.093865 -0.093384 10 1 0 1.511095 -1.803307 0.516936 11 1 0 0.871681 -1.546566 -1.079043 12 6 0 1.786924 0.166069 -0.209853 13 1 0 2.764247 0.008999 -0.634637 14 6 0 1.443081 1.380987 0.160527 15 1 0 0.481499 1.609007 0.572694 16 1 0 2.119404 2.206886 0.045591 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6998632 2.3983119 1.8685315 ********************************************************************** 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 -- -11.17270 -11.17042 -11.16953 -11.16832 -11.15538 Alpha occ. eigenvalues -- -11.15113 -1.09934 -1.04625 -0.97694 -0.87550 Alpha occ. eigenvalues -- -0.76396 -0.73576 -0.65623 -0.63294 -0.61760 Alpha occ. eigenvalues -- -0.57448 -0.55081 -0.54386 -0.48578 -0.47725 Alpha occ. eigenvalues -- -0.46970 -0.36523 -0.35145 Alpha virt. eigenvalues -- 0.18784 0.19986 0.27426 0.29063 0.30542 Alpha virt. eigenvalues -- 0.32662 0.34767 0.35551 0.36304 0.37387 Alpha virt. eigenvalues -- 0.39140 0.39763 0.42512 0.50952 0.52382 Alpha virt. eigenvalues -- 0.59568 0.61771 0.87420 0.88868 0.92700 Alpha virt. eigenvalues -- 0.96031 0.97486 1.02560 1.02892 1.05967 Alpha virt. eigenvalues -- 1.08891 1.09458 1.11624 1.12303 1.14122 Alpha virt. eigenvalues -- 1.20392 1.23741 1.29959 1.34394 1.34919 Alpha virt. eigenvalues -- 1.37244 1.37801 1.39578 1.41214 1.43922 Alpha virt. eigenvalues -- 1.45567 1.48265 1.57861 1.63413 1.67194 Alpha virt. eigenvalues -- 1.73034 1.77554 2.02163 2.05144 2.26909 Alpha virt. eigenvalues -- 2.57191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271393 0.398272 0.546563 -0.050907 -0.055823 0.264603 2 H 0.398272 0.456241 -0.039813 -0.002193 0.002297 -0.040464 3 C 0.546563 -0.039813 5.197725 0.396763 0.400340 -0.079096 4 H -0.050907 -0.002193 0.396763 0.465351 -0.021718 0.002574 5 H -0.055823 0.002297 0.400340 -0.021718 0.472051 -0.001588 6 C 0.264603 -0.040464 -0.079096 0.002574 -0.001588 5.445805 7 H -0.050416 0.000518 -0.000594 -0.000071 0.000127 0.388919 8 H -0.049046 0.002112 0.001948 0.000043 0.002021 0.390944 9 C -0.084697 -0.000977 0.001827 -0.000067 0.000025 0.254147 10 H 0.003671 -0.000016 -0.000045 0.000000 0.000000 -0.040385 11 H -0.002435 0.002456 0.000102 0.000000 0.000003 -0.043154 12 C 0.004361 0.000289 0.000093 0.000000 -0.000004 -0.071126 13 H -0.000058 -0.000009 0.000000 0.000000 0.000000 0.002197 14 C -0.003294 -0.000007 -0.001601 0.000009 -0.000025 -0.002010 15 H 0.001550 0.000087 0.002509 0.000011 0.000276 -0.001657 16 H 0.000031 0.000000 0.000015 0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 C -0.050416 -0.049046 -0.084697 0.003671 -0.002435 0.004361 2 H 0.000518 0.002112 -0.000977 -0.000016 0.002456 0.000289 3 C -0.000594 0.001948 0.001827 -0.000045 0.000102 0.000093 4 H -0.000071 0.000043 -0.000067 0.000000 0.000000 0.000000 5 H 0.000127 0.002021 0.000025 0.000000 0.000003 -0.000004 6 C 0.388919 0.390944 0.254147 -0.040385 -0.043154 -0.071126 7 H 0.501113 -0.023217 -0.046785 -0.002448 -0.000898 0.003429 8 H -0.023217 0.491473 -0.039263 -0.001614 0.003138 -0.001168 9 C -0.046785 -0.039263 5.439354 0.388652 0.382864 0.263888 10 H -0.002448 -0.001614 0.388652 0.507675 -0.029126 -0.050228 11 H -0.000898 0.003138 0.382864 -0.029126 0.519204 -0.049251 12 C 0.003429 -0.001168 0.263888 -0.050228 -0.049251 5.253993 13 H -0.000030 0.000004 -0.042548 -0.000553 -0.000601 0.404302 14 C -0.000061 0.001616 -0.069260 0.000785 0.001096 0.547559 15 H 0.000124 0.000411 -0.003630 0.000054 0.000062 -0.048625 16 H 0.000000 -0.000025 0.002569 -0.000055 -0.000053 -0.052784 13 14 15 16 1 C -0.000058 -0.003294 0.001550 0.000031 2 H -0.000009 -0.000007 0.000087 0.000000 3 C 0.000000 -0.001601 0.002509 0.000015 4 H 0.000000 0.000009 0.000011 0.000000 5 H 0.000000 -0.000025 0.000276 0.000000 6 C 0.002197 -0.002010 -0.001657 -0.000003 7 H -0.000030 -0.000061 0.000124 0.000000 8 H 0.000004 0.001616 0.000411 -0.000025 9 C -0.042548 -0.069260 -0.003630 0.002569 10 H -0.000553 0.000785 0.000054 -0.000055 11 H -0.000601 0.001096 0.000062 -0.000053 12 C 0.404302 0.547559 -0.048625 -0.052784 13 H 0.466375 -0.045007 0.002184 -0.002799 14 C -0.045007 5.207954 0.394869 0.396976 15 H 0.002184 0.394869 0.450785 -0.021076 16 H -0.002799 0.396976 -0.021076 0.469746 Mulliken atomic charges: 1 1 C -0.193767 2 H 0.221207 3 C -0.426735 4 H 0.210202 5 H 0.202018 6 C -0.469707 7 H 0.230290 8 H 0.220623 9 C -0.446099 10 H 0.223633 11 H 0.216591 12 C -0.204728 13 H 0.216544 14 C -0.429600 15 H 0.222066 16 H 0.207460 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027440 3 C -0.014515 6 C -0.018794 9 C -0.005875 12 C 0.011816 14 C -0.000073 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 702.2886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1281 Y= -0.5198 Z= -0.0291 Tot= 0.5361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0985 YY= -37.8972 ZZ= -38.9859 XY= -1.4896 XZ= -0.7030 YZ= 0.9620 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4380 YY= 0.7633 ZZ= -0.3253 XY= -1.4896 XZ= -0.7030 YZ= 0.9620 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2933 YYY= 0.1510 ZZZ= -0.6329 XYY= 1.6972 XXY= 5.1656 XXZ= -4.5775 XZZ= -4.3001 YZZ= -1.6715 YYZ= 1.5571 XYZ= -0.5759 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4704 YYYY= -260.9151 ZZZZ= -88.6472 XXXY= -16.2467 XXXZ= -5.1129 YYYX= 5.9776 YYYZ= 0.4072 ZZZX= -0.1253 ZZZY= 3.3086 XXYY= -137.9796 XXZZ= -116.5526 YYZZ= -60.3660 XXYZ= -2.5643 YYXZ= 0.1672 ZZXY= -5.1089 N-N= 2.209196445649D+02 E-N=-9.800683733655D+02 KE= 2.312718792293D+02 1|1|UNPC-CHWS-LAP44|FOpt|RHF|3-21G|C6H10|WSC108|09-Feb-2011|0||# opt h f/3-21g geom=connectivity||1,5-hexadiene React_Gauche_6||0,1|C,-1.7350 762587,-0.1917741214,-0.0886114041|H,-1.925677519,-0.3370398259,0.9612 106625|C,-2.4556239174,-0.8435175168,-0.9767231363|H,-3.233784325,-1.5 226841971,-0.6851569262|H,-2.2982895472,-0.7249815331,-2.0335691069|C, -0.6505235299,0.8095864506,-0.4157732942|H,-1.0560804793,1.8082087926, -0.2692710648|H,-0.3654609144,0.7308268994,-1.4586918466|C,0.593456769 8,0.6802464737,0.4881429369|H,1.2225843825,1.554473409,0.3377654133|H, 0.2772020419,0.7119400642,1.5286915558|C,1.4497935578,-0.549754681,0.2 799187617|H,2.3054391257,-0.6031169221,0.9320658245|C,1.2605509698,-1. 5100721422,-0.599520786|H,0.4216094331,-1.5273735795,-1.264646509|H,1. 9429690504,-2.3356909703,-0.6729402006||Version=IA32W-G09RevB.01|State =1-A|HF=-231.6891602|RMSD=9.720e-009|RMSF=1.141e-006|Dipole=0.0352499, 0.1818638,0.1008322|Quadrupole=-0.6385118,-0.1259702,0.7644819,0.63680 88,0.7109004,0.9163411|PG=C01 [X(C6H10)]||@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 3 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 09 16:01:34 2011.