Entering Link 1 = C:\G09W\l1.exe PID= 4876. 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 04-Nov-2011 ****************************************** %mem=250MB %chk=\\icfs16.cc.ic.ac.uk\mw1008\Desktop\3rdyearlab-mod3\react_gauche(3).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; ------------------- Gauche optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.61075 -0.5491 -2.53057 H -4.68474 0.2232 -3.26745 H -5.37264 -1.29718 -2.46125 C -3.55209 -0.57977 -1.68508 H -3.4781 -1.35206 -0.94821 C -2.45554 0.49691 -1.78485 H -1.65773 0.13747 -2.40065 H -2.86652 1.38564 -2.21631 C -1.91574 0.8118 -0.37735 H -1.05037 1.43584 -0.4586 H -2.66922 1.3188 0.18844 C -1.53698 -0.50115 0.33279 H -0.96624 -1.24381 -0.18452 C -1.92654 -0.71593 1.6129 H -2.49729 0.02673 2.1302 H -1.66338 -1.62818 2.1063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9998 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0002 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -94.52 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 25.48 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 145.48 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 85.48 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -154.52 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -34.52 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 170.79 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -69.21 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 50.79 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 50.79 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 170.79 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -69.21 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -69.21 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 50.79 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 170.79 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 46.36 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -133.64 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -73.64 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 106.36 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 166.36 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -13.64 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.9998 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0002 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 -4.610752 -0.549098 -2.530572 2 1 0 -4.684737 0.223196 -3.267449 3 1 0 -5.372636 -1.297181 -2.461255 4 6 0 -3.552085 -0.579767 -1.685083 5 1 0 -3.478098 -1.352063 -0.948208 6 6 0 -2.455541 0.496912 -1.784849 7 1 0 -1.657734 0.137474 -2.400648 8 1 0 -2.866519 1.385642 -2.216306 9 6 0 -1.915741 0.811805 -0.377348 10 1 0 -1.050366 1.435843 -0.458604 11 1 0 -2.669224 1.318802 0.188440 12 6 0 -1.536980 -0.501148 0.332789 13 1 0 -0.966235 -1.243811 -0.184515 14 6 0 -1.926543 -0.715934 1.612896 15 1 0 -2.497286 0.026729 2.130200 16 1 0 -1.663380 -1.628182 2.106302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.034563 3.149831 3.982763 2.148263 2.764422 8 H 2.623802 2.400438 3.679425 2.148263 3.078495 9 C 3.708304 4.045551 4.554186 2.514809 2.729317 10 H 4.572679 4.750660 5.491999 3.438828 3.729078 11 H 3.827742 4.147989 4.601379 2.809644 3.013266 12 C 4.201096 4.836813 4.811716 2.852830 2.476480 13 H 4.389659 5.048153 4.960117 3.062561 2.627623 14 C 4.939751 5.683957 5.367692 3.679348 3.061249 15 H 5.149866 5.827363 5.576902 4.004601 3.512785 16 H 5.599288 6.436878 5.893277 4.363597 3.563633 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.413751 2.527933 1.070000 0.000000 11 H 2.148263 3.020269 2.413751 1.070000 1.747303 12 C 2.514809 2.809644 3.438828 1.540000 2.148263 13 H 2.794497 2.701363 3.827959 2.272510 2.694949 14 C 3.646300 4.112068 4.467994 2.509019 3.112707 15 H 3.943403 4.609306 4.568927 2.691159 3.283457 16 H 4.503842 4.840472 5.405147 3.490808 4.042621 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.099395 1.070000 0.000000 14 C 2.592451 1.355200 2.105120 0.000000 15 H 2.338685 2.105120 3.052261 1.070000 0.000000 16 H 3.657134 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.567342 -0.707697 -0.152556 2 1 0 3.229496 0.103894 -0.371127 3 1 0 2.930284 -1.714094 -0.170898 4 6 0 1.269016 -0.460965 0.147511 5 1 0 0.606863 -1.272555 0.366085 6 6 0 0.746651 0.987496 0.173910 7 1 0 0.791505 1.364647 1.174233 8 1 0 1.351964 1.596634 -0.464405 9 6 0 -0.711469 1.016437 -0.320709 10 1 0 -1.125877 1.988509 -0.152658 11 1 0 -0.737702 0.793521 -1.366902 12 6 0 -1.535397 -0.032848 0.448540 13 1 0 -1.449348 -0.105542 1.512594 14 6 0 -2.369440 -0.864149 -0.222190 15 1 0 -2.455491 -0.791455 -1.286244 16 1 0 -2.941907 -1.593200 0.312287 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0665967 1.9390048 1.6510212 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 217.2968252201 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) = -231.680663089 A.U. after 12 cycles Convg = 0.3149D-08 -V/T = 2.0023 ********************************************************************** 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 -- -11.17963 -11.17191 -11.16646 -11.16530 -11.16184 Alpha occ. eigenvalues -- -11.15574 -1.09636 -1.03677 -0.97220 -0.85589 Alpha occ. eigenvalues -- -0.77563 -0.74791 -0.64956 -0.62500 -0.60762 Alpha occ. eigenvalues -- -0.59800 -0.55050 -0.52421 -0.50162 -0.47959 Alpha occ. eigenvalues -- -0.46542 -0.35562 -0.34794 Alpha virt. eigenvalues -- 0.17560 0.18821 0.28849 0.30025 0.30504 Alpha virt. eigenvalues -- 0.31142 0.32987 0.35780 0.36590 0.37245 Alpha virt. eigenvalues -- 0.39275 0.40341 0.44641 0.47875 0.51942 Alpha virt. eigenvalues -- 0.57282 0.57468 0.87033 0.90520 0.94330 Alpha virt. eigenvalues -- 0.96696 0.98702 1.01674 1.02203 1.02462 Alpha virt. eigenvalues -- 1.07174 1.10078 1.10360 1.10742 1.14939 Alpha virt. eigenvalues -- 1.17764 1.20565 1.30048 1.32550 1.35443 Alpha virt. eigenvalues -- 1.36709 1.38275 1.39190 1.41972 1.44494 Alpha virt. eigenvalues -- 1.44691 1.46797 1.60186 1.66374 1.68308 Alpha virt. eigenvalues -- 1.75087 1.77688 2.02501 2.11825 2.25688 Alpha virt. eigenvalues -- 2.52320 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213659 0.400400 0.394576 0.536946 -0.036287 -0.084466 2 H 0.400400 0.467275 -0.019154 -0.054718 0.001847 -0.001505 3 H 0.394576 -0.019154 0.466061 -0.051547 -0.001061 0.002649 4 C 0.536946 -0.054718 -0.051547 5.318011 0.392267 0.276033 5 H -0.036287 0.001847 -0.001061 0.392267 0.423213 -0.031569 6 C -0.084466 -0.001505 0.002649 0.276033 -0.031569 5.457071 7 H -0.001041 0.000237 -0.000065 -0.048222 0.001034 0.383971 8 H -0.000127 0.001733 0.000068 -0.045391 0.001561 0.394533 9 C 0.002854 0.000000 -0.000074 -0.089503 -0.004185 0.240713 10 H -0.000047 0.000000 0.000000 0.004189 0.000097 -0.045117 11 H 0.000186 0.000008 -0.000002 0.000980 0.000395 -0.042708 12 C 0.000151 -0.000005 -0.000001 -0.013721 0.005645 -0.089866 13 H -0.000021 0.000000 0.000000 -0.000154 0.000053 -0.000484 14 C 0.000039 0.000000 0.000000 -0.001282 0.001582 0.001839 15 H 0.000000 0.000000 0.000000 0.000015 0.000031 0.000030 16 H 0.000000 0.000000 0.000000 -0.000001 0.000086 -0.000083 7 8 9 10 11 12 1 C -0.001041 -0.000127 0.002854 -0.000047 0.000186 0.000151 2 H 0.000237 0.001733 0.000000 0.000000 0.000008 -0.000005 3 H -0.000065 0.000068 -0.000074 0.000000 -0.000002 -0.000001 4 C -0.048222 -0.045391 -0.089503 0.004189 0.000980 -0.013721 5 H 0.001034 0.001561 -0.004185 0.000097 0.000395 0.005645 6 C 0.383971 0.394533 0.240713 -0.045117 -0.042708 -0.089866 7 H 0.504433 -0.021563 -0.047211 -0.002022 0.003208 -0.000772 8 H -0.021563 0.480524 -0.038944 -0.000923 -0.001980 0.003844 9 C -0.047211 -0.038944 5.441700 0.387119 0.390864 0.279595 10 H -0.002022 -0.000923 0.387119 0.495428 -0.021145 -0.046710 11 H 0.003208 -0.001980 0.390864 -0.021145 0.484293 -0.047234 12 C -0.000772 0.003844 0.279595 -0.046710 -0.047234 5.315425 13 H 0.001352 -0.000002 -0.032549 0.000433 0.001737 0.397170 14 C 0.000013 -0.000072 -0.082914 0.000085 0.000852 0.534446 15 H 0.000001 0.000000 -0.001645 0.000129 0.002043 -0.053587 16 H 0.000002 0.000001 0.002684 -0.000063 0.000090 -0.052136 13 14 15 16 1 C -0.000021 0.000039 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000154 -0.001282 0.000015 -0.000001 5 H 0.000053 0.001582 0.000031 0.000086 6 C -0.000484 0.001839 0.000030 -0.000083 7 H 0.001352 0.000013 0.000001 0.000002 8 H -0.000002 -0.000072 0.000000 0.000001 9 C -0.032549 -0.082914 -0.001645 0.002684 10 H 0.000433 0.000085 0.000129 -0.000063 11 H 0.001737 0.000852 0.002043 0.000090 12 C 0.397170 0.534446 -0.053587 -0.052136 13 H 0.444223 -0.038519 0.001958 -0.001208 14 C -0.038519 5.212443 0.399812 0.393788 15 H 0.001958 0.399812 0.459498 -0.018662 16 H -0.001208 0.393788 -0.018662 0.465325 Mulliken atomic charges: 1 1 C -0.426821 2 H 0.203882 3 H 0.208551 4 C -0.223903 5 H 0.245290 6 C -0.461044 7 H 0.226646 8 H 0.226736 9 C -0.448505 10 H 0.228546 11 H 0.228413 12 C -0.232245 13 H 0.226013 14 C -0.422112 15 H 0.210378 16 H 0.210177 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014389 4 C 0.021386 6 C -0.007662 9 C 0.008454 12 C -0.006232 14 C -0.001557 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 771.9667 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1522 Y= 0.3500 Z= 0.0764 Tot= 0.3892 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2999 YY= -37.7348 ZZ= -38.9704 XY= 1.5917 XZ= -0.5916 YZ= -0.5091 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2982 YY= 1.2669 ZZ= 0.0313 XY= 1.5917 XZ= -0.5916 YZ= -0.5091 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.2550 YYY= -0.1051 ZZZ= 0.3923 XYY= 1.1170 XXY= -4.3965 XXZ= -3.8869 XZZ= -6.1949 YZZ= 1.3712 YYZ= 0.7220 XYZ= 0.1367 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -773.6074 YYYY= -213.8753 ZZZZ= -80.7835 XXXY= 17.8410 XXXZ= -8.3532 YYYX= -4.0705 YYYZ= -2.0650 ZZZX= 1.6287 ZZZY= 0.3422 XXYY= -150.6969 XXZZ= -145.7308 YYZZ= -52.0259 XXYZ= -1.9802 YYXZ= -2.7813 ZZXY= 5.7070 N-N= 2.172968252201D+02 E-N=-9.727113869626D+02 KE= 2.311378502450D+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 0.039201704 -0.006393143 0.036764533 2 1 -0.004955561 -0.000022335 -0.002847918 3 1 -0.003884160 0.000492554 -0.004105289 4 6 -0.035920382 0.018756019 -0.046414998 5 1 0.003218647 0.001042768 0.001040024 6 6 -0.013846872 -0.018155125 0.019400017 7 1 0.008679878 -0.003088187 -0.006812597 8 1 -0.002715794 0.006201849 -0.007174189 9 6 0.008394778 -0.027841383 -0.005110893 10 1 0.008479305 0.008102463 0.000280821 11 1 -0.004765848 0.004172870 0.006346626 12 6 -0.020280153 0.016622457 0.053948204 13 1 0.002649022 0.000696709 -0.004811578 14 6 0.018845123 0.001212242 -0.050584211 15 1 -0.001454619 -0.001700549 0.004519144 16 1 -0.001645069 -0.000099208 0.005562304 ------------------------------------------------------------------- Cartesian Forces: Max 0.053948204 RMS 0.018040609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042691508 RMS 0.009617534 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 --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.89350884D-02 EMin= 2.36823997D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12794675 RMS(Int)= 0.00380506 Iteration 2 RMS(Cart)= 0.00578956 RMS(Int)= 0.00040396 Iteration 3 RMS(Cart)= 0.00001582 RMS(Int)= 0.00040380 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00229 0.00000 0.00585 0.00585 2.02785 R2 2.02201 0.00216 0.00000 0.00551 0.00551 2.02752 R3 2.56096 -0.04245 0.00000 -0.07605 -0.07605 2.48491 R4 2.02201 0.00019 0.00000 0.00048 0.00048 2.02248 R5 2.91018 -0.00904 0.00000 -0.02974 -0.02974 2.88044 R6 2.02201 0.01143 0.00000 0.02922 0.02922 2.05122 R7 2.02201 0.00909 0.00000 0.02323 0.02323 2.04523 R8 2.91018 0.01310 0.00000 0.04307 0.04307 2.95325 R9 2.02201 0.01156 0.00000 0.02955 0.02955 2.05156 R10 2.02201 0.00869 0.00000 0.02221 0.02221 2.04422 R11 2.91018 -0.01075 0.00000 -0.03534 -0.03534 2.87484 R12 2.02201 0.00326 0.00000 0.00832 0.00832 2.03033 R13 2.56096 -0.04269 0.00000 -0.07648 -0.07648 2.48448 R14 2.02201 0.00178 0.00000 0.00455 0.00455 2.02656 R15 2.02201 0.00224 0.00000 0.00574 0.00574 2.02774 A1 2.09440 -0.00703 0.00000 -0.03929 -0.03929 2.05511 A2 2.09440 0.00349 0.00000 0.01948 0.01948 2.11387 A3 2.09440 0.00354 0.00000 0.01981 0.01981 2.11420 A4 2.09440 -0.00321 0.00000 -0.00843 -0.00843 2.08596 A5 2.09440 0.01353 0.00000 0.05661 0.05661 2.15101 A6 2.09440 -0.01032 0.00000 -0.04818 -0.04818 2.04621 A7 1.91063 -0.00328 0.00000 0.00412 0.00291 1.91354 A8 1.91063 -0.00833 0.00000 -0.04658 -0.04671 1.86392 A9 1.91063 0.01858 0.00000 0.08675 0.08622 1.99685 A10 1.91063 0.00118 0.00000 -0.02467 -0.02520 1.88543 A11 1.91063 -0.00528 0.00000 -0.01164 -0.01299 1.89765 A12 1.91063 -0.00287 0.00000 -0.00798 -0.00723 1.90340 A13 1.91063 -0.00382 0.00000 -0.01496 -0.01438 1.89625 A14 1.91063 -0.00341 0.00000 -0.00078 -0.00162 1.90902 A15 1.91063 0.01703 0.00000 0.07905 0.07865 1.98929 A16 1.91063 0.00123 0.00000 -0.02049 -0.02101 1.88962 A17 1.91063 -0.00661 0.00000 -0.03564 -0.03566 1.87497 A18 1.91063 -0.00442 0.00000 -0.00717 -0.00848 1.90215 A19 2.09440 -0.01241 0.00000 -0.05814 -0.05816 2.03624 A20 2.09440 0.01597 0.00000 0.06684 0.06682 2.16121 A21 2.09440 -0.00356 0.00000 -0.00870 -0.00872 2.08568 A22 2.09440 0.00273 0.00000 0.01528 0.01528 2.10967 A23 2.09440 0.00403 0.00000 0.02251 0.02251 2.11690 A24 2.09440 -0.00676 0.00000 -0.03778 -0.03778 2.05661 D1 -3.14159 -0.00057 0.00000 -0.01280 -0.01281 3.12879 D2 0.00000 -0.00052 0.00000 -0.01115 -0.01114 -0.01114 D3 0.00000 -0.00041 0.00000 -0.00913 -0.00914 -0.00914 D4 3.14159 -0.00035 0.00000 -0.00749 -0.00748 3.13412 D5 -1.64969 0.00228 0.00000 0.00575 0.00597 -1.64371 D6 0.44471 -0.00339 0.00000 -0.05046 -0.04983 0.39488 D7 2.53910 -0.00063 0.00000 -0.03564 -0.03648 2.50263 D8 1.49191 0.00233 0.00000 0.00739 0.00760 1.49951 D9 -2.69688 -0.00334 0.00000 -0.04882 -0.04820 -2.74508 D10 -0.60249 -0.00057 0.00000 -0.03400 -0.03485 -0.63734 D11 2.98085 0.00415 0.00000 0.10521 0.10520 3.08605 D12 -1.20794 0.00121 0.00000 0.07047 0.07019 -1.13775 D13 0.88645 0.00415 0.00000 0.10962 0.10977 0.99622 D14 0.88645 0.00002 0.00000 0.05417 0.05413 0.94058 D15 2.98085 -0.00291 0.00000 0.01943 0.01912 2.99997 D16 -1.20794 0.00002 0.00000 0.05857 0.05869 -1.14925 D17 -1.20794 0.00357 0.00000 0.09640 0.09655 -1.11139 D18 0.88645 0.00063 0.00000 0.06165 0.06154 0.94799 D19 2.98085 0.00357 0.00000 0.10080 0.10112 3.08196 D20 0.80913 0.00007 0.00000 0.01767 0.01723 0.82636 D21 -2.33246 -0.00031 0.00000 0.00563 0.00531 -2.32715 D22 -1.28526 -0.00163 0.00000 0.00941 0.00983 -1.27543 D23 1.85633 -0.00201 0.00000 -0.00263 -0.00209 1.85425 D24 2.90353 0.00361 0.00000 0.06073 0.06057 2.96410 D25 -0.23806 0.00324 0.00000 0.04869 0.04865 -0.18941 D26 0.00000 0.00059 0.00000 0.01490 0.01500 0.01500 D27 3.14159 0.00053 0.00000 0.01352 0.01361 -3.12798 D28 3.14159 0.00022 0.00000 0.00286 0.00277 -3.13883 D29 0.00000 0.00016 0.00000 0.00147 0.00138 0.00138 Item Value Threshold Converged? Maximum Force 0.042692 0.000450 NO RMS Force 0.009618 0.000300 NO Maximum Displacement 0.403405 0.001800 NO RMS Displacement 0.126517 0.001200 NO Predicted change in Energy=-1.069051D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.655870 -0.495151 -2.631931 2 1 0 -4.712175 0.295344 -3.355449 3 1 0 -5.450354 -1.216063 -2.616841 4 6 0 -3.649190 -0.575053 -1.789715 5 1 0 -3.624786 -1.367522 -1.070801 6 6 0 -2.491404 0.416256 -1.774905 7 1 0 -1.674687 0.032312 -2.378049 8 1 0 -2.851951 1.325134 -2.238913 9 6 0 -1.947200 0.752470 -0.349030 10 1 0 -1.094852 1.417145 -0.450616 11 1 0 -2.713189 1.267168 0.215358 12 6 0 -1.485021 -0.463983 0.438997 13 1 0 -0.848602 -1.159273 -0.076646 14 6 0 -1.809450 -0.690367 1.692796 15 1 0 -2.445219 -0.012387 2.227773 16 1 0 -1.449907 -1.556813 2.213763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073094 0.000000 3 H 1.072915 1.837063 0.000000 4 C 1.314958 2.083039 2.083080 0.000000 5 H 2.064289 3.027731 2.397056 1.070252 0.000000 6 C 2.500013 2.728472 3.482629 1.524264 2.227595 7 H 3.038112 3.201692 3.983858 2.147951 2.733371 8 H 2.592687 2.401573 3.654068 2.109047 3.035153 9 C 3.755674 4.110061 4.614128 2.595122 2.798144 10 H 4.593023 4.772999 5.531430 3.505237 3.813078 11 H 3.871283 4.206073 4.656164 2.879270 3.070310 12 C 4.414278 5.038742 5.062375 3.108556 2.770283 13 H 4.633123 5.271969 5.256609 3.334548 2.956165 14 C 5.181069 5.906116 5.666172 3.940282 3.375122 15 H 5.360668 6.033752 5.826659 4.231590 3.756110 16 H 5.906443 6.714834 6.281275 4.672101 3.943893 6 7 8 9 10 6 C 0.000000 7 H 1.085460 0.000000 8 H 1.082291 1.754052 0.000000 9 C 1.562792 2.170209 2.172136 0.000000 10 H 2.169304 2.443147 2.508758 1.085638 0.000000 11 H 2.175865 3.054360 2.458874 1.081753 1.756426 12 C 2.586309 2.866710 3.498662 1.521300 2.117141 13 H 2.839926 2.720063 3.855007 2.221681 2.615038 14 C 3.703327 4.136689 4.539535 2.503958 3.089737 15 H 4.025830 4.670044 4.680350 2.733669 3.322774 16 H 4.570251 4.864214 5.486134 3.485398 4.008667 11 12 13 14 15 11 H 0.000000 12 C 2.134314 0.000000 13 H 3.074015 1.074404 0.000000 14 C 2.613716 1.314731 2.067371 0.000000 15 H 2.399768 2.079818 3.029006 1.072408 0.000000 16 H 3.682984 2.084540 2.401162 1.073036 1.837415 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.680025 -0.641581 -0.143230 2 1 0 3.318945 0.186905 -0.381816 3 1 0 3.110963 -1.624089 -0.154123 4 6 0 1.410926 -0.458989 0.148593 5 1 0 0.794072 -1.304793 0.371180 6 6 0 0.751726 0.914811 0.187481 7 1 0 0.768659 1.298952 1.202554 8 1 0 1.355386 1.568872 -0.428271 9 6 0 -0.721371 0.939330 -0.333770 10 1 0 -1.115842 1.943464 -0.212448 11 1 0 -0.733333 0.695355 -1.387583 12 6 0 -1.654225 -0.008952 0.404401 13 1 0 -1.611016 0.010481 1.477759 14 6 0 -2.497712 -0.819977 -0.195003 15 1 0 -2.557434 -0.859162 -1.265029 16 1 0 -3.146610 -1.463837 0.366942 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8337436 1.7528932 1.5422964 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 215.4801964262 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) = -231.689480860 A.U. after 12 cycles Convg = 0.3247D-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 0.000430713 -0.000492626 0.002107253 2 1 -0.002679299 -0.000111227 -0.001744818 3 1 -0.000969223 0.000837032 -0.002051571 4 6 0.005075381 0.005274275 0.002271304 5 1 0.002519214 -0.002565059 0.002621851 6 6 -0.003132589 -0.003659726 0.005907888 7 1 0.000625684 -0.001055513 0.000055584 8 1 0.004665198 0.003055326 -0.001021593 9 6 -0.000635121 -0.007480483 -0.001970438 10 1 -0.001356128 0.002612651 -0.002428127 11 1 -0.000626781 0.001645572 0.000372529 12 6 -0.004209727 0.003192305 -0.005412795 13 1 0.001674148 0.000213926 -0.002224692 14 6 0.000216380 -0.001406987 -0.001609942 15 1 -0.000927399 -0.001008574 0.003028844 16 1 -0.000670450 0.000949107 0.002098722 ------------------------------------------------------------------- Cartesian Forces: Max 0.007480483 RMS 0.002722315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009983827 RMS 0.002766970 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= -8.82D-03 DEPred=-1.07D-02 R= 8.25D-01 SS= 1.41D+00 RLast= 3.58D-01 DXNew= 5.0454D-01 1.0737D+00 Trust test= 8.25D-01 RLast= 3.58D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00251 0.01240 0.01246 Eigenvalues --- 0.02677 0.02681 0.02681 0.02682 0.03819 Eigenvalues --- 0.03901 0.05278 0.05318 0.09441 0.09594 Eigenvalues --- 0.12890 0.13030 0.14714 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.20616 0.22000 Eigenvalues --- 0.22035 0.24933 0.27741 0.28519 0.30935 Eigenvalues --- 0.36542 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37639 Eigenvalues --- 0.53927 0.57133 RFO step: Lambda=-3.29183737D-03 EMin= 2.35673533D-03 Quartic linear search produced a step of -0.04449. Iteration 1 RMS(Cart)= 0.10172175 RMS(Int)= 0.00439319 Iteration 2 RMS(Cart)= 0.00635604 RMS(Int)= 0.00009259 Iteration 3 RMS(Cart)= 0.00001775 RMS(Int)= 0.00009157 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02785 0.00124 -0.00026 0.00383 0.00357 2.03143 R2 2.02752 0.00013 -0.00025 0.00102 0.00077 2.02829 R3 2.48491 0.00356 0.00338 -0.00352 -0.00013 2.48478 R4 2.02248 0.00372 -0.00002 0.00935 0.00933 2.03181 R5 2.88044 -0.00527 0.00132 -0.02093 -0.01961 2.86083 R6 2.05122 0.00081 -0.00130 0.00575 0.00445 2.05568 R7 2.04523 0.00145 -0.00103 0.00658 0.00555 2.05078 R8 2.95325 -0.00998 -0.00192 -0.02698 -0.02889 2.92435 R9 2.05156 0.00076 -0.00131 0.00567 0.00435 2.05591 R10 2.04422 0.00142 -0.00099 0.00638 0.00539 2.04961 R11 2.87484 -0.00488 0.00157 -0.02037 -0.01880 2.85604 R12 2.03033 0.00192 -0.00037 0.00586 0.00549 2.03582 R13 2.48448 0.00395 0.00340 -0.00290 0.00050 2.48498 R14 2.02656 0.00142 -0.00020 0.00414 0.00393 2.03049 R15 2.02774 0.00003 -0.00026 0.00080 0.00055 2.02829 A1 2.05511 -0.00360 0.00175 -0.02575 -0.02401 2.03110 A2 2.11387 0.00237 -0.00087 0.01614 0.01527 2.12914 A3 2.11420 0.00123 -0.00088 0.00962 0.00874 2.12294 A4 2.08596 0.00076 0.00038 0.00560 0.00595 2.09191 A5 2.15101 0.00296 -0.00252 0.01970 0.01716 2.16817 A6 2.04621 -0.00373 0.00214 -0.02529 -0.02317 2.02304 A7 1.91354 0.00185 -0.00013 -0.00004 -0.00043 1.91311 A8 1.86392 0.00614 0.00208 0.04207 0.04417 1.90809 A9 1.99685 -0.00847 -0.00384 -0.02458 -0.02840 1.96845 A10 1.88543 -0.00168 0.00112 -0.00957 -0.00860 1.87684 A11 1.89765 0.00264 0.00058 -0.00190 -0.00145 1.89620 A12 1.90340 -0.00023 0.00032 -0.00508 -0.00451 1.89889 A13 1.89625 -0.00010 0.00064 -0.01203 -0.01129 1.88496 A14 1.90902 0.00164 0.00007 0.00164 0.00185 1.91087 A15 1.98929 -0.00711 -0.00350 -0.01969 -0.02310 1.96618 A16 1.88962 -0.00134 0.00093 -0.00794 -0.00723 1.88240 A17 1.87497 0.00422 0.00159 0.02244 0.02383 1.89880 A18 1.90215 0.00290 0.00038 0.01597 0.01632 1.91847 A19 2.03624 -0.00336 0.00259 -0.02456 -0.02198 2.01426 A20 2.16121 0.00290 -0.00297 0.02073 0.01774 2.17896 A21 2.08568 0.00046 0.00039 0.00372 0.00410 2.08977 A22 2.10967 0.00246 -0.00068 0.01609 0.01540 2.12507 A23 2.11690 0.00113 -0.00100 0.00939 0.00838 2.12528 A24 2.05661 -0.00359 0.00168 -0.02547 -0.02379 2.03282 D1 3.12879 0.00000 0.00057 0.00163 0.00226 3.13104 D2 -0.01114 -0.00024 0.00050 -0.01227 -0.01184 -0.02298 D3 -0.00914 -0.00022 0.00041 -0.00463 -0.00416 -0.01331 D4 3.13412 -0.00045 0.00033 -0.01853 -0.01826 3.11586 D5 -1.64371 -0.00163 -0.00027 -0.10346 -0.10381 -1.74753 D6 0.39488 0.00073 0.00222 -0.09156 -0.08921 0.30567 D7 2.50263 -0.00047 0.00162 -0.08347 -0.08201 2.42061 D8 1.49951 -0.00186 -0.00034 -0.11708 -0.11743 1.38208 D9 -2.74508 0.00050 0.00214 -0.10518 -0.10282 -2.84790 D10 -0.63734 -0.00071 0.00155 -0.09710 -0.09563 -0.73296 D11 3.08605 -0.00019 -0.00468 0.09158 0.08698 -3.11015 D12 -1.13775 -0.00094 -0.00312 0.07601 0.07291 -1.06484 D13 0.99622 -0.00091 -0.00488 0.08424 0.07933 1.07555 D14 0.94058 0.00130 -0.00241 0.11022 0.10782 1.04840 D15 2.99997 0.00056 -0.00085 0.09465 0.09375 3.09371 D16 -1.14925 0.00058 -0.00261 0.10288 0.10017 -1.04908 D17 -1.11139 0.00195 -0.00430 0.12563 0.12140 -0.98999 D18 0.94799 0.00121 -0.00274 0.11005 0.10733 1.05532 D19 3.08196 0.00123 -0.00450 0.11829 0.11375 -3.08747 D20 0.82636 0.00036 -0.00077 0.10786 0.10704 0.93340 D21 -2.32715 0.00023 -0.00024 0.09761 0.09737 -2.22978 D22 -1.27543 0.00198 -0.00044 0.11963 0.11934 -1.15609 D23 1.85425 0.00184 0.00009 0.10938 0.10967 1.96392 D24 2.96410 -0.00028 -0.00269 0.10830 0.10543 3.06953 D25 -0.18941 -0.00041 -0.00216 0.09805 0.09575 -0.09366 D26 0.01500 0.00039 -0.00067 0.01607 0.01543 0.03043 D27 -3.12798 0.00059 -0.00061 0.02211 0.02154 -3.10645 D28 -3.13883 0.00022 -0.00012 0.00537 0.00521 -3.13362 D29 0.00138 0.00042 -0.00006 0.01141 0.01131 0.01269 Item Value Threshold Converged? Maximum Force 0.009984 0.000450 NO RMS Force 0.002767 0.000300 NO Maximum Displacement 0.331745 0.001800 NO RMS Displacement 0.101057 0.001200 NO Predicted change in Energy=-2.098948D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.671445 -0.468808 -2.550180 2 1 0 -4.764060 0.315607 -3.279361 3 1 0 -5.476333 -1.177582 -2.507509 4 6 0 -3.628982 -0.560302 -1.754045 5 1 0 -3.576225 -1.353607 -1.030228 6 6 0 -2.447903 0.386230 -1.785424 7 1 0 -1.625800 -0.073612 -2.329517 8 1 0 -2.726408 1.290541 -2.316813 9 6 0 -1.951099 0.771685 -0.371433 10 1 0 -1.127845 1.473939 -0.484174 11 1 0 -2.746665 1.275569 0.166662 12 6 0 -1.468451 -0.421168 0.421248 13 1 0 -0.723271 -1.028472 -0.065048 14 6 0 -1.874274 -0.732236 1.632760 15 1 0 -2.620771 -0.153640 2.145104 16 1 0 -1.474328 -1.574924 2.163748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074984 0.000000 3 H 1.073324 1.825569 0.000000 4 C 1.314888 2.093372 2.088408 0.000000 5 H 2.071866 3.042339 2.413246 1.075188 0.000000 6 C 2.502015 2.757067 3.484006 1.513887 2.206913 7 H 3.079095 3.301874 4.009617 2.140273 2.670337 8 H 2.633047 2.455406 3.700011 2.134705 3.060883 9 C 3.699466 4.071462 4.559576 2.549725 2.755342 10 H 4.538695 4.730419 5.480310 3.465024 3.779915 11 H 3.758838 4.106883 4.540950 2.799647 3.005542 12 C 4.369305 5.009829 5.021245 3.069064 2.723772 13 H 4.698636 5.335384 5.345975 3.393383 3.029295 14 C 5.038903 5.794633 5.505905 3.818247 3.220907 15 H 5.133254 5.851385 5.554233 4.047867 3.526407 16 H 5.802255 6.635049 6.163973 4.584876 3.829939 6 7 8 9 10 6 C 0.000000 7 H 1.087817 0.000000 8 H 1.085227 1.752830 0.000000 9 C 1.547502 2.157415 2.157503 0.000000 10 H 2.149167 2.459302 2.438771 1.087942 0.000000 11 H 2.165831 3.050826 2.483603 1.084606 1.755995 12 C 2.545706 2.777095 3.465455 1.511354 2.127729 13 H 2.816989 2.618040 3.802738 2.200453 2.569319 14 C 3.641977 4.024321 4.518505 2.506884 3.147344 15 H 3.971196 4.584605 4.691004 2.763629 3.433794 16 H 4.515521 4.739863 5.463883 3.487266 4.053036 11 12 13 14 15 11 H 0.000000 12 C 2.139524 0.000000 13 H 3.075128 1.077308 0.000000 14 C 2.634727 1.314997 2.072466 0.000000 15 H 2.443915 2.090716 3.041481 1.074489 0.000000 16 H 3.705738 2.089855 2.414586 1.073325 1.826123 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.626634 -0.665301 -0.134209 2 1 0 3.292752 0.128480 -0.420195 3 1 0 3.043578 -1.654156 -0.115529 4 6 0 1.369567 -0.440822 0.179355 5 1 0 0.730843 -1.261904 0.451174 6 6 0 0.729977 0.931103 0.203821 7 1 0 0.679475 1.292210 1.228709 8 1 0 1.347263 1.625191 -0.357353 9 6 0 -0.697415 0.937604 -0.393903 10 1 0 -1.068397 1.959994 -0.367277 11 1 0 -0.656398 0.625677 -1.431876 12 6 0 -1.653411 0.052648 0.372330 13 1 0 -1.709725 0.241152 1.431523 14 6 0 -2.407554 -0.881045 -0.164980 15 1 0 -2.372354 -1.101071 -1.216112 16 1 0 -3.093825 -1.460689 0.422448 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5112246 1.8325029 1.5932476 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 216.7956189138 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) = -231.691671602 A.U. after 13 cycles Convg = 0.2462D-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 -0.001782184 0.000197319 -0.000394197 2 1 -0.000127672 -0.000245017 -0.000093218 3 1 -0.000485756 0.000340773 0.000065117 4 6 0.002618340 0.001003963 0.000301799 5 1 0.000767322 -0.000232290 -0.000386360 6 6 -0.001884622 -0.000288426 0.000047891 7 1 -0.000329073 -0.000595836 0.000456738 8 1 0.001007046 -0.000880375 -0.001016337 9 6 -0.000429098 -0.000156122 0.000972820 10 1 -0.000631021 -0.000083511 0.000622283 11 1 0.000414375 -0.000010439 -0.000074356 12 6 0.001582850 0.001909985 -0.002222634 13 1 0.000450444 0.000295489 0.000162002 14 6 -0.000849334 -0.000952848 0.001228802 15 1 0.000315515 0.000096880 0.000356635 16 1 -0.000637133 -0.000399545 -0.000026986 ------------------------------------------------------------------- Cartesian Forces: Max 0.002618340 RMS 0.000879941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002175362 RMS 0.000659339 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.19D-03 DEPred=-2.10D-03 R= 1.04D+00 SS= 1.41D+00 RLast= 4.76D-01 DXNew= 8.4853D-01 1.4271D+00 Trust test= 1.04D+00 RLast= 4.76D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00240 0.00255 0.01260 0.01288 Eigenvalues --- 0.02681 0.02681 0.02682 0.02775 0.03924 Eigenvalues --- 0.04005 0.05337 0.05384 0.09186 0.09676 Eigenvalues --- 0.12688 0.13185 0.14318 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16032 0.20070 0.21988 Eigenvalues --- 0.22011 0.24158 0.27447 0.28522 0.32520 Eigenvalues --- 0.36770 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37236 0.37687 Eigenvalues --- 0.53927 0.55171 RFO step: Lambda=-1.07610714D-03 EMin= 2.11280189D-03 Quartic linear search produced a step of 0.35416. Iteration 1 RMS(Cart)= 0.12311844 RMS(Int)= 0.00612569 Iteration 2 RMS(Cart)= 0.00941246 RMS(Int)= 0.00006804 Iteration 3 RMS(Cart)= 0.00004500 RMS(Int)= 0.00006338 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03143 -0.00010 0.00126 -0.00126 0.00000 2.03143 R2 2.02829 0.00014 0.00027 0.00019 0.00046 2.02875 R3 2.48478 0.00218 -0.00005 0.00691 0.00686 2.49164 R4 2.03181 -0.00005 0.00330 -0.00220 0.00110 2.03291 R5 2.86083 -0.00145 -0.00695 -0.00147 -0.00841 2.85242 R6 2.05568 -0.00023 0.00158 -0.00241 -0.00083 2.05484 R7 2.05078 -0.00049 0.00196 -0.00342 -0.00146 2.04932 R8 2.92435 0.00117 -0.01023 0.01047 0.00024 2.92459 R9 2.05591 -0.00060 0.00154 -0.00366 -0.00211 2.05380 R10 2.04961 -0.00035 0.00191 -0.00286 -0.00095 2.04866 R11 2.85604 -0.00074 -0.00666 0.00164 -0.00502 2.85102 R12 2.03582 0.00007 0.00194 -0.00114 0.00081 2.03662 R13 2.48498 0.00209 0.00018 0.00659 0.00677 2.49176 R14 2.03049 0.00000 0.00139 -0.00095 0.00045 2.03094 R15 2.02829 0.00006 0.00019 -0.00004 0.00015 2.02845 A1 2.03110 -0.00039 -0.00850 0.00313 -0.00540 2.02570 A2 2.12914 0.00008 0.00541 -0.00318 0.00221 2.13135 A3 2.12294 0.00031 0.00309 0.00009 0.00316 2.12610 A4 2.09191 -0.00005 0.00211 -0.00023 0.00178 2.09369 A5 2.16817 0.00109 0.00608 0.00126 0.00723 2.17540 A6 2.02304 -0.00104 -0.00820 -0.00072 -0.00903 2.01402 A7 1.91311 0.00018 -0.00015 -0.00289 -0.00318 1.90993 A8 1.90809 0.00030 0.01564 -0.00594 0.00975 1.91784 A9 1.96845 -0.00130 -0.01006 -0.00286 -0.01292 1.95553 A10 1.87684 -0.00045 -0.00304 -0.00150 -0.00461 1.87222 A11 1.89620 0.00050 -0.00051 0.00289 0.00225 1.89845 A12 1.89889 0.00081 -0.00160 0.01048 0.00901 1.90790 A13 1.88496 0.00109 -0.00400 0.01287 0.00892 1.89388 A14 1.91087 0.00005 0.00066 -0.00080 -0.00010 1.91077 A15 1.96618 -0.00127 -0.00818 -0.00361 -0.01175 1.95443 A16 1.88240 -0.00043 -0.00256 -0.00182 -0.00447 1.87793 A17 1.89880 -0.00019 0.00844 -0.00845 -0.00006 1.89874 A18 1.91847 0.00077 0.00578 0.00197 0.00771 1.92618 A19 2.01426 -0.00027 -0.00778 0.00478 -0.00320 2.01106 A20 2.17896 0.00048 0.00628 -0.00254 0.00354 2.18250 A21 2.08977 -0.00020 0.00145 -0.00150 -0.00024 2.08953 A22 2.12507 0.00014 0.00545 -0.00260 0.00284 2.12791 A23 2.12528 0.00021 0.00297 -0.00073 0.00223 2.12751 A24 2.03282 -0.00035 -0.00843 0.00337 -0.00507 2.02775 D1 3.13104 -0.00002 0.00080 -0.00848 -0.00770 3.12334 D2 -0.02298 0.00027 -0.00419 0.02264 0.01847 -0.00451 D3 -0.01331 0.00026 -0.00147 0.00570 0.00420 -0.00910 D4 3.11586 0.00055 -0.00647 0.03682 0.03038 -3.13695 D5 -1.74753 -0.00060 -0.03677 -0.15139 -0.18813 -1.93566 D6 0.30567 -0.00087 -0.03159 -0.15838 -0.18988 0.11579 D7 2.42061 -0.00050 -0.02905 -0.15113 -0.18024 2.24037 D8 1.38208 -0.00032 -0.04159 -0.12138 -0.16297 1.21911 D9 -2.84790 -0.00058 -0.03642 -0.12836 -0.16472 -3.01262 D10 -0.73296 -0.00021 -0.03387 -0.12111 -0.15508 -0.88804 D11 -3.11015 0.00009 0.03081 0.07631 0.10714 -3.00301 D12 -1.06484 0.00023 0.02582 0.08097 0.10680 -0.95804 D13 1.07555 0.00038 0.02810 0.08045 0.10856 1.18412 D14 1.04840 0.00037 0.03818 0.07981 0.11799 1.16639 D15 3.09371 0.00050 0.03320 0.08447 0.11765 -3.07183 D16 -1.04908 0.00066 0.03548 0.08395 0.11941 -0.92967 D17 -0.98999 0.00018 0.04300 0.07425 0.11725 -0.87274 D18 1.05532 0.00031 0.03801 0.07891 0.11691 1.17223 D19 -3.08747 0.00047 0.04029 0.07838 0.11867 -2.96880 D20 0.93340 0.00038 0.03791 0.05894 0.09685 1.03026 D21 -2.22978 0.00079 0.03448 0.09914 0.13362 -2.09615 D22 -1.15609 -0.00006 0.04227 0.05079 0.09312 -1.06296 D23 1.96392 0.00034 0.03884 0.09099 0.12989 2.09381 D24 3.06953 0.00013 0.03734 0.05684 0.09411 -3.11955 D25 -0.09366 0.00053 0.03391 0.09704 0.13088 0.03723 D26 0.03043 -0.00057 0.00547 -0.04021 -0.03474 -0.00431 D27 -3.10645 -0.00081 0.00763 -0.05261 -0.04498 3.13176 D28 -3.13362 -0.00015 0.00185 0.00168 0.00353 -3.13009 D29 0.01269 -0.00039 0.00401 -0.01072 -0.00671 0.00598 Item Value Threshold Converged? Maximum Force 0.002175 0.000450 NO RMS Force 0.000659 0.000300 NO Maximum Displacement 0.327117 0.001800 NO RMS Displacement 0.122294 0.001200 NO Predicted change in Energy=-8.969142D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.699964 -0.413695 -2.468347 2 1 0 -4.816657 0.410048 -3.149098 3 1 0 -5.533278 -1.086545 -2.394812 4 6 0 -3.603361 -0.584921 -1.756560 5 1 0 -3.530270 -1.412427 -1.073058 6 6 0 -2.398401 0.322880 -1.805180 7 1 0 -1.568404 -0.202328 -2.271707 8 1 0 -2.615163 1.191071 -2.417800 9 6 0 -1.963902 0.787497 -0.394331 10 1 0 -1.189677 1.542465 -0.502882 11 1 0 -2.805116 1.250684 0.108757 12 6 0 -1.419824 -0.351128 0.432520 13 1 0 -0.564497 -0.855369 0.013391 14 6 0 -1.920254 -0.758543 1.582406 15 1 0 -2.778241 -0.288391 2.027209 16 1 0 -1.496848 -1.582082 2.125282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074984 0.000000 3 H 1.073567 1.822713 0.000000 4 C 1.318521 2.097907 2.093698 0.000000 5 H 2.076651 3.047318 2.421833 1.075771 0.000000 6 C 2.505897 2.767973 3.487348 1.509436 2.197366 7 H 3.144839 3.419937 4.064138 2.133731 2.598080 8 H 2.631392 2.447728 3.701818 2.137270 3.069846 9 C 3.637367 3.983644 4.500489 2.535158 2.784572 10 H 4.473447 4.630315 5.418299 3.453021 3.812462 11 H 3.605838 3.920023 4.378740 2.736064 3.002448 12 C 4.379299 4.994582 5.045309 3.100736 2.801267 13 H 4.843158 5.448255 5.526451 3.527118 3.207256 14 C 4.924866 5.669381 5.383288 3.743219 3.173516 15 H 4.890679 5.606880 5.270820 3.884026 3.382404 16 H 5.720709 6.542843 6.080261 4.527739 3.793806 6 7 8 9 10 6 C 0.000000 7 H 1.087376 0.000000 8 H 1.084456 1.748888 0.000000 9 C 1.547629 2.158868 2.163664 0.000000 10 H 2.155083 2.513261 2.412965 1.086824 0.000000 11 H 2.165501 3.050788 2.534389 1.084104 1.751822 12 C 2.533614 2.712390 3.454205 1.508697 2.124533 13 H 2.838781 2.579915 3.782041 2.196264 2.531204 14 C 3.588014 3.909905 4.503947 2.509907 3.190111 15 H 3.899376 4.466743 4.687591 2.772100 3.503845 16 H 4.459844 4.608942 5.438805 3.490199 4.094434 11 12 13 14 15 11 H 0.000000 12 C 2.142349 0.000000 13 H 3.076512 1.077735 0.000000 14 C 2.644167 1.318581 2.075876 0.000000 15 H 2.459661 2.095773 3.045914 1.074725 0.000000 16 H 3.715172 2.094427 2.420222 1.073407 1.823520 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.589390 -0.664934 0.150800 2 1 0 -3.229300 0.110422 0.531497 3 1 0 -3.008193 -1.653171 0.127598 4 6 0 -1.358684 -0.421816 -0.255099 5 1 0 -0.742508 -1.227151 -0.614329 6 6 0 -0.704905 0.938650 -0.245127 7 1 0 -0.567088 1.281260 -1.267874 8 1 0 -1.351342 1.654898 0.250002 9 6 0 0.671316 0.916553 0.462460 10 1 0 1.024294 1.939571 0.562594 11 1 0 0.557953 0.509744 1.460927 12 6 0 1.693093 0.123794 -0.314504 13 1 0 1.883397 0.475751 -1.315215 14 6 0 2.327729 -0.940665 0.135852 15 1 0 2.157430 -1.328161 1.123718 16 1 0 3.040408 -1.472656 -0.465210 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2574925 1.8820053 1.6273609 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 217.2592029911 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) = -231.692492476 A.U. after 13 cycles Convg = 0.4570D-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 0.001675787 0.000196620 0.002146209 2 1 0.000603311 -0.000196181 -0.000107562 3 1 0.000282681 -0.000271568 0.000113030 4 6 -0.002638409 0.000788292 -0.001075217 5 1 0.000097754 -0.000183477 -0.000883022 6 6 -0.000696055 -0.000540795 -0.002095909 7 1 0.000407832 -0.000100115 0.000399222 8 1 -0.000407637 -0.000282126 -0.000252841 9 6 0.001121456 0.001565583 0.002049979 10 1 0.000053872 0.000169779 -0.000390029 11 1 -0.000007788 -0.000380272 -0.000029587 12 6 -0.001896815 -0.001964092 0.002086494 13 1 0.000114108 0.000458951 0.000624474 14 6 0.000532107 0.000196260 -0.002263419 15 1 0.000292914 0.000383671 -0.000291434 16 1 0.000464881 0.000159473 -0.000030388 ------------------------------------------------------------------- Cartesian Forces: Max 0.002638409 RMS 0.001021424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003327376 RMS 0.000645982 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -8.21D-04 DEPred=-8.97D-04 R= 9.15D-01 SS= 1.41D+00 RLast= 6.20D-01 DXNew= 1.4270D+00 1.8600D+00 Trust test= 9.15D-01 RLast= 6.20D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00166 0.00240 0.00311 0.01265 0.01392 Eigenvalues --- 0.02676 0.02682 0.02682 0.02881 0.04005 Eigenvalues --- 0.04068 0.05339 0.05416 0.09091 0.09644 Eigenvalues --- 0.12767 0.13091 0.14433 0.15997 0.16000 Eigenvalues --- 0.16000 0.16006 0.16020 0.19895 0.21963 Eigenvalues --- 0.22023 0.23871 0.27430 0.28511 0.32400 Eigenvalues --- 0.36755 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37262 0.37689 Eigenvalues --- 0.53939 0.59409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.95274408D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18853 -0.18853 Iteration 1 RMS(Cart)= 0.09464692 RMS(Int)= 0.00380678 Iteration 2 RMS(Cart)= 0.00518665 RMS(Int)= 0.00003413 Iteration 3 RMS(Cart)= 0.00001102 RMS(Int)= 0.00003252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003252 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03143 -0.00015 0.00000 -0.00026 -0.00026 2.03117 R2 2.02875 -0.00004 0.00009 0.00001 0.00009 2.02884 R3 2.49164 -0.00333 0.00129 -0.00789 -0.00659 2.48505 R4 2.03291 -0.00041 0.00021 -0.00089 -0.00068 2.03223 R5 2.85242 -0.00021 -0.00159 -0.00265 -0.00424 2.84818 R6 2.05484 0.00019 -0.00016 0.00110 0.00095 2.05579 R7 2.04932 0.00000 -0.00027 0.00041 0.00013 2.04945 R8 2.92459 0.00197 0.00005 0.00774 0.00778 2.93238 R9 2.05380 0.00020 -0.00040 0.00103 0.00063 2.05443 R10 2.04866 -0.00017 -0.00018 -0.00011 -0.00029 2.04837 R11 2.85102 0.00047 -0.00095 0.00040 -0.00054 2.85048 R12 2.03662 -0.00037 0.00015 -0.00079 -0.00064 2.03598 R13 2.49176 -0.00297 0.00128 -0.00709 -0.00582 2.48594 R14 2.03094 -0.00019 0.00008 -0.00035 -0.00027 2.03067 R15 2.02845 0.00005 0.00003 0.00026 0.00029 2.02873 A1 2.02570 0.00056 -0.00102 0.00244 0.00136 2.02707 A2 2.13135 -0.00038 0.00042 -0.00179 -0.00143 2.12992 A3 2.12610 -0.00018 0.00060 -0.00048 0.00006 2.12615 A4 2.09369 -0.00015 0.00034 -0.00088 -0.00058 2.09312 A5 2.17540 -0.00011 0.00136 0.00136 0.00269 2.17809 A6 2.01402 0.00026 -0.00170 -0.00031 -0.00204 2.01197 A7 1.90993 0.00035 -0.00060 0.00287 0.00226 1.91218 A8 1.91784 -0.00032 0.00184 -0.00282 -0.00097 1.91687 A9 1.95553 -0.00025 -0.00244 -0.00308 -0.00552 1.95000 A10 1.87222 0.00009 -0.00087 0.00224 0.00137 1.87360 A11 1.89845 -0.00022 0.00043 -0.00182 -0.00141 1.89704 A12 1.90790 0.00037 0.00170 0.00286 0.00456 1.91246 A13 1.89388 -0.00013 0.00168 0.00097 0.00266 1.89654 A14 1.91077 -0.00010 -0.00002 -0.00422 -0.00426 1.90651 A15 1.95443 -0.00009 -0.00222 -0.00198 -0.00421 1.95022 A16 1.87793 0.00013 -0.00084 0.00232 0.00148 1.87940 A17 1.89874 0.00036 -0.00001 0.00685 0.00685 1.90559 A18 1.92618 -0.00017 0.00145 -0.00359 -0.00216 1.92402 A19 2.01106 0.00017 -0.00060 -0.00029 -0.00101 2.01005 A20 2.18250 0.00009 0.00067 0.00232 0.00287 2.18537 A21 2.08953 -0.00026 -0.00005 -0.00164 -0.00180 2.08773 A22 2.12791 -0.00039 0.00054 -0.00193 -0.00146 2.12646 A23 2.12751 -0.00013 0.00042 -0.00020 0.00015 2.12766 A24 2.02775 0.00053 -0.00096 0.00224 0.00121 2.02896 D1 3.12334 0.00045 -0.00145 0.02416 0.02270 -3.13714 D2 -0.00451 0.00027 0.00348 0.00848 0.01197 0.00746 D3 -0.00910 -0.00006 0.00079 0.00196 0.00274 -0.00636 D4 -3.13695 -0.00024 0.00573 -0.01372 -0.00799 3.13824 D5 -1.93566 -0.00028 -0.03547 -0.12380 -0.15926 -2.09492 D6 0.11579 -0.00016 -0.03580 -0.12103 -0.15682 -0.04103 D7 2.24037 -0.00008 -0.03398 -0.12144 -0.15542 2.08495 D8 1.21911 -0.00045 -0.03073 -0.13883 -0.16955 1.04956 D9 -3.01262 -0.00033 -0.03105 -0.13606 -0.16712 3.10344 D10 -0.88804 -0.00025 -0.02924 -0.13647 -0.16572 -1.05376 D11 -3.00301 0.00022 0.02020 -0.01568 0.00453 -2.99848 D12 -0.95804 0.00025 0.02014 -0.01471 0.00543 -0.95261 D13 1.18412 -0.00009 0.02047 -0.02362 -0.00313 1.18098 D14 1.16639 0.00010 0.02225 -0.01607 0.00617 1.17257 D15 -3.07183 0.00013 0.02218 -0.01510 0.00707 -3.06475 D16 -0.92967 -0.00021 0.02251 -0.02400 -0.00148 -0.93116 D17 -0.87274 -0.00009 0.02211 -0.01932 0.00278 -0.86996 D18 1.17223 -0.00006 0.02204 -0.01835 0.00368 1.17591 D19 -2.96880 -0.00040 0.02237 -0.02726 -0.00488 -2.97368 D20 1.03026 0.00041 0.01826 0.08457 0.10283 1.13309 D21 -2.09615 0.00006 0.02519 0.05366 0.07884 -2.01731 D22 -1.06296 0.00039 0.01756 0.08006 0.09762 -0.96534 D23 2.09381 0.00004 0.02449 0.04915 0.07364 2.16745 D24 -3.11955 0.00011 0.01774 0.07523 0.09297 -3.02657 D25 0.03723 -0.00024 0.02468 0.04431 0.06899 0.10622 D26 -0.00431 -0.00005 -0.00655 0.00477 -0.00179 -0.00610 D27 3.13176 0.00050 -0.00848 0.02877 0.02028 -3.13115 D28 -3.13009 -0.00042 0.00067 -0.02744 -0.02677 3.12633 D29 0.00598 0.00013 -0.00127 -0.00344 -0.00470 0.00128 Item Value Threshold Converged? Maximum Force 0.003327 0.000450 NO RMS Force 0.000646 0.000300 NO Maximum Displacement 0.348830 0.001800 NO RMS Displacement 0.094929 0.001200 NO Predicted change in Energy=-2.228412D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.712193 -0.382252 -2.369993 2 1 0 -4.877536 0.497812 -2.964505 3 1 0 -5.536163 -1.066865 -2.299048 4 6 0 -3.563925 -0.615058 -1.772840 5 1 0 -3.434212 -1.509013 -1.189290 6 6 0 -2.364260 0.295485 -1.830654 7 1 0 -1.523478 -0.237271 -2.269667 8 1 0 -2.577886 1.145307 -2.469685 9 6 0 -1.954263 0.795701 -0.420119 10 1 0 -1.184973 1.555897 -0.530582 11 1 0 -2.809822 1.259960 0.056773 12 6 0 -1.423412 -0.325624 0.437860 13 1 0 -0.504902 -0.770905 0.093119 14 6 0 -1.986151 -0.767882 1.541618 15 1 0 -2.894522 -0.340758 1.925226 16 1 0 -1.556158 -1.565317 2.117579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074846 0.000000 3 H 1.073617 1.823413 0.000000 4 C 1.315032 2.093829 2.090633 0.000000 5 H 2.072893 3.043340 2.417697 1.075412 0.000000 6 C 2.502600 2.764618 3.483728 1.507193 2.193709 7 H 3.193586 3.503263 4.097649 2.133772 2.536818 8 H 2.626526 2.439772 3.697867 2.134655 3.068895 9 C 3.577116 3.886922 4.453036 2.532017 2.844921 10 H 4.425058 4.547368 5.379518 3.451908 3.858321 11 H 3.493575 3.739576 4.289166 2.726142 3.099958 12 C 4.324734 4.917836 4.995480 3.090755 2.844528 13 H 4.890733 5.484399 5.578857 3.586602 3.281803 14 C 4.783379 5.501566 5.238578 3.674011 3.178681 15 H 4.664179 5.342754 5.034878 3.768161 3.369910 16 H 5.612353 6.412147 5.966196 4.479898 3.803372 6 7 8 9 10 6 C 0.000000 7 H 1.087876 0.000000 8 H 1.084525 1.750230 0.000000 9 C 1.551748 2.161812 2.170680 0.000000 10 H 2.160913 2.520805 2.422584 1.087156 0.000000 11 H 2.165899 3.051017 2.539672 1.083949 1.752912 12 C 2.533205 2.710816 3.456916 1.508410 2.129520 13 H 2.880156 2.627741 3.812754 2.195065 2.503099 14 C 3.556112 3.875759 4.483413 2.508828 3.214941 15 H 3.846118 4.414476 4.650150 2.770608 3.542718 16 H 4.438937 4.583962 5.425348 3.488955 4.110050 11 12 13 14 15 11 H 0.000000 12 C 2.140429 0.000000 13 H 3.072196 1.077396 0.000000 14 C 2.644870 1.315503 2.071776 0.000000 15 H 2.461826 2.092044 3.041697 1.074582 0.000000 16 H 3.714940 2.091869 2.415506 1.073559 1.824215 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.522988 -0.687284 0.186344 2 1 0 -3.123790 0.047575 0.690639 3 1 0 -2.942355 -1.673025 0.114920 4 6 0 -1.347119 -0.395334 -0.324935 5 1 0 -0.776118 -1.156373 -0.826220 6 6 0 -0.697623 0.963518 -0.267419 7 1 0 -0.523677 1.327118 -1.277871 8 1 0 -1.362095 1.668524 0.220061 9 6 0 0.658268 0.920688 0.486003 10 1 0 1.010810 1.939520 0.626012 11 1 0 0.507715 0.486564 1.467744 12 6 0 1.697027 0.137271 -0.277240 13 1 0 1.990281 0.564290 -1.221929 14 6 0 2.250789 -0.984731 0.128968 15 1 0 1.995188 -1.434496 1.070832 16 1 0 2.993919 -1.494463 -0.454521 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9296530 1.9511998 1.6714922 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 217.9016026894 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) = -231.692599304 A.U. after 12 cycles Convg = 0.4996D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001329534 0.000270998 -0.001346127 2 1 0.000100722 0.000184151 0.000182821 3 1 0.000005283 0.000169026 0.000446005 4 6 0.001579158 -0.001939266 0.000243422 5 1 -0.000562914 0.000358820 0.000287196 6 6 0.000403510 0.000358282 -0.001366194 7 1 -0.000264266 0.000221070 0.000321300 8 1 -0.000188137 0.000263120 0.000474130 9 6 -0.000729744 0.000805726 0.000667883 10 1 0.000023431 -0.000597293 -0.000086263 11 1 -0.000117551 -0.000239317 -0.000290144 12 6 0.002284170 0.000886178 -0.000110017 13 1 -0.000437786 -0.000573891 -0.000322604 14 6 -0.000419701 0.000315837 0.001700725 15 1 -0.000207624 -0.000182589 -0.000368151 16 1 -0.000139017 -0.000300851 -0.000433983 ------------------------------------------------------------------- Cartesian Forces: Max 0.002284170 RMS 0.000735631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001504594 RMS 0.000413739 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 4 5 DE= -1.07D-04 DEPred=-2.23D-04 R= 4.79D-01 Trust test= 4.79D-01 RLast= 4.54D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00192 0.00246 0.00311 0.01264 0.01541 Eigenvalues --- 0.02669 0.02682 0.02731 0.03125 0.04018 Eigenvalues --- 0.04231 0.05348 0.05391 0.09053 0.09556 Eigenvalues --- 0.12693 0.13070 0.14416 0.15999 0.16000 Eigenvalues --- 0.16005 0.16011 0.16030 0.20455 0.21965 Eigenvalues --- 0.22018 0.23900 0.27492 0.28506 0.32202 Eigenvalues --- 0.36767 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37283 0.37652 Eigenvalues --- 0.53951 0.60286 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.03988311D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64479 0.38208 -0.02686 Iteration 1 RMS(Cart)= 0.02028583 RMS(Int)= 0.00021102 Iteration 2 RMS(Cart)= 0.00025080 RMS(Int)= 0.00000881 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000881 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03117 0.00003 0.00009 -0.00011 -0.00001 2.03115 R2 2.02884 -0.00008 -0.00002 -0.00025 -0.00027 2.02857 R3 2.48505 0.00150 0.00253 -0.00089 0.00164 2.48669 R4 2.03223 -0.00021 0.00027 -0.00076 -0.00049 2.03174 R5 2.84818 0.00074 0.00128 0.00162 0.00290 2.85108 R6 2.05579 -0.00044 -0.00036 -0.00064 -0.00099 2.05479 R7 2.04945 -0.00004 -0.00009 -0.00007 -0.00015 2.04930 R8 2.93238 0.00079 -0.00276 0.00409 0.00134 2.93371 R9 2.05443 -0.00039 -0.00028 -0.00047 -0.00075 2.05367 R10 2.04837 -0.00014 0.00008 -0.00048 -0.00040 2.04796 R11 2.85048 0.00054 0.00006 0.00219 0.00225 2.85273 R12 2.03598 -0.00003 0.00025 -0.00053 -0.00028 2.03570 R13 2.48594 0.00114 0.00225 -0.00099 0.00126 2.48720 R14 2.03067 -0.00003 0.00011 -0.00027 -0.00016 2.03050 R15 2.02873 -0.00007 -0.00010 -0.00010 -0.00020 2.02853 A1 2.02707 0.00023 -0.00063 0.00274 0.00211 2.02918 A2 2.12992 -0.00014 0.00057 -0.00166 -0.00109 2.12883 A3 2.12615 -0.00009 0.00006 -0.00105 -0.00098 2.12518 A4 2.09312 0.00006 0.00025 -0.00062 -0.00040 2.09272 A5 2.17809 -0.00087 -0.00076 -0.00333 -0.00412 2.17397 A6 2.01197 0.00081 0.00048 0.00392 0.00437 2.01634 A7 1.91218 -0.00002 -0.00089 0.00265 0.00176 1.91394 A8 1.91687 -0.00009 0.00061 -0.00173 -0.00113 1.91574 A9 1.95000 0.00050 0.00161 -0.00026 0.00135 1.95135 A10 1.87360 0.00027 -0.00061 0.00320 0.00259 1.87618 A11 1.89704 -0.00023 0.00056 -0.00120 -0.00064 1.89640 A12 1.91246 -0.00044 -0.00138 -0.00250 -0.00387 1.90859 A13 1.89654 -0.00034 -0.00070 -0.00276 -0.00347 1.89307 A14 1.90651 -0.00034 0.00151 -0.00197 -0.00046 1.90605 A15 1.95022 0.00076 0.00118 0.00095 0.00213 1.95236 A16 1.87940 0.00033 -0.00064 0.00344 0.00279 1.88219 A17 1.90559 -0.00039 -0.00243 0.00074 -0.00169 1.90390 A18 1.92402 -0.00004 0.00098 -0.00033 0.00066 1.92467 A19 2.01005 0.00043 0.00027 0.00215 0.00241 2.01246 A20 2.18537 -0.00062 -0.00093 -0.00203 -0.00297 2.18240 A21 2.08773 0.00020 0.00063 -0.00006 0.00056 2.08829 A22 2.12646 -0.00009 0.00059 -0.00148 -0.00090 2.12556 A23 2.12766 -0.00015 0.00001 -0.00112 -0.00113 2.12653 A24 2.02896 0.00025 -0.00057 0.00272 0.00214 2.03110 D1 -3.13714 -0.00039 -0.00827 -0.00433 -0.01259 3.13345 D2 0.00746 0.00003 -0.00376 0.00813 0.00436 0.01182 D3 -0.00636 0.00017 -0.00086 -0.00107 -0.00193 -0.00829 D4 3.13824 0.00059 0.00365 0.01138 0.01503 -3.12991 D5 -2.09492 -0.00019 0.05152 -0.02990 0.02162 -2.07330 D6 -0.04103 0.00006 0.05060 -0.02545 0.02514 -0.01589 D7 2.08495 -0.00022 0.05037 -0.03000 0.02036 2.10531 D8 1.04956 0.00021 0.05585 -0.01795 0.03791 1.08747 D9 3.10344 0.00047 0.05494 -0.01351 0.04144 -3.13830 D10 -1.05376 0.00019 0.05470 -0.01805 0.03665 -1.01711 D11 -2.99848 -0.00001 0.00127 -0.00211 -0.00084 -2.99932 D12 -0.95261 0.00001 0.00094 -0.00066 0.00029 -0.95233 D13 1.18098 0.00023 0.00403 -0.00180 0.00222 1.18321 D14 1.17257 -0.00014 0.00098 -0.00445 -0.00347 1.16910 D15 -3.06475 -0.00013 0.00065 -0.00300 -0.00234 -3.06710 D16 -0.93116 0.00009 0.00373 -0.00414 -0.00041 -0.93156 D17 -0.86996 -0.00009 0.00216 -0.00620 -0.00404 -0.87400 D18 1.17591 -0.00008 0.00183 -0.00475 -0.00291 1.17299 D19 -2.97368 0.00015 0.00492 -0.00590 -0.00098 -2.97466 D20 1.13309 -0.00042 -0.03392 -0.00686 -0.04079 1.09230 D21 -2.01731 0.00004 -0.02442 0.00070 -0.02371 -2.04102 D22 -0.96534 -0.00022 -0.03218 -0.00450 -0.03668 -1.00202 D23 2.16745 0.00024 -0.02267 0.00305 -0.01961 2.14783 D24 -3.02657 -0.00036 -0.03050 -0.00895 -0.03945 -3.06602 D25 0.10622 0.00010 -0.02099 -0.00139 -0.02238 0.08384 D26 -0.00610 0.00013 -0.00030 0.00176 0.00147 -0.00463 D27 -3.13115 -0.00067 -0.00841 -0.00678 -0.01518 3.13685 D28 3.12633 0.00061 0.00960 0.00964 0.01924 -3.13762 D29 0.00128 -0.00019 0.00149 0.00110 0.00258 0.00386 Item Value Threshold Converged? Maximum Force 0.001505 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.064939 0.001800 NO RMS Displacement 0.020298 0.001200 NO Predicted change in Energy=-6.305010D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.708366 -0.387770 -2.391714 2 1 0 -4.862716 0.485625 -2.998869 3 1 0 -5.537207 -1.065645 -2.315231 4 6 0 -3.568049 -0.615577 -1.775781 5 1 0 -3.452441 -1.496618 -1.170514 6 6 0 -2.369571 0.299417 -1.827741 7 1 0 -1.527050 -0.226069 -2.270859 8 1 0 -2.588211 1.154683 -2.457610 9 6 0 -1.959197 0.792989 -0.414201 10 1 0 -1.191750 1.554450 -0.524856 11 1 0 -2.815608 1.251986 0.065762 12 6 0 -1.420907 -0.330021 0.439022 13 1 0 -0.521961 -0.796756 0.072261 14 6 0 -1.969312 -0.760642 1.555320 15 1 0 -2.867510 -0.322731 1.950308 16 1 0 -1.544003 -1.568102 2.120495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074839 0.000000 3 H 1.073472 1.824483 0.000000 4 C 1.315900 2.093980 2.090730 0.000000 5 H 2.073215 3.043196 2.417098 1.075150 0.000000 6 C 2.502050 2.760794 3.483527 1.508728 2.197793 7 H 3.187714 3.487574 4.097342 2.135999 2.555814 8 H 2.622700 2.431866 3.694144 2.135132 3.071304 9 C 3.586458 3.899410 4.457644 2.535027 2.836210 10 H 4.429894 4.554022 5.380830 3.452625 3.851832 11 H 3.508635 3.764296 4.295071 2.728596 3.080382 12 C 4.338639 4.932587 5.007093 3.097921 2.842303 13 H 4.874878 5.469780 5.561036 3.567455 3.259143 14 C 4.818768 5.537653 5.272956 3.697734 3.189279 15 H 4.716581 5.397095 5.086652 3.802664 3.385215 16 H 5.636170 6.437355 5.989475 4.492776 3.804995 6 7 8 9 10 6 C 0.000000 7 H 1.087350 0.000000 8 H 1.084444 1.751404 0.000000 9 C 1.552454 2.161575 2.168409 0.000000 10 H 2.158675 2.516187 2.417737 1.086757 0.000000 11 H 2.166030 3.050381 2.535465 1.083735 1.754203 12 C 2.536605 2.713950 3.457950 1.509601 2.129038 13 H 2.867972 2.612680 3.804964 2.197631 2.516612 14 C 3.567777 3.888574 4.489444 2.508562 3.208019 15 H 3.861173 4.429946 4.657306 2.767809 3.529648 16 H 4.444969 4.591876 5.427980 3.488814 4.107590 11 12 13 14 15 11 H 0.000000 12 C 2.141788 0.000000 13 H 3.075419 1.077247 0.000000 14 C 2.643042 1.316170 2.072581 0.000000 15 H 2.456408 2.092056 3.041934 1.074496 0.000000 16 H 3.713732 2.091734 2.415535 1.073454 1.825263 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.536660 -0.683124 0.181573 2 1 0 -3.140936 0.061311 0.667316 3 1 0 -2.953086 -1.670995 0.126424 4 6 0 -1.352443 -0.401665 -0.318431 5 1 0 -0.772727 -1.174094 -0.790903 6 6 0 -0.701492 0.958303 -0.263546 7 1 0 -0.532998 1.324268 -1.273501 8 1 0 -1.361997 1.661269 0.232024 9 6 0 0.659037 0.916670 0.483008 10 1 0 1.008725 1.936686 0.618385 11 1 0 0.513646 0.482383 1.465219 12 6 0 1.698198 0.136487 -0.285338 13 1 0 1.959797 0.542327 -1.248313 14 6 0 2.273234 -0.971273 0.132400 15 1 0 2.035506 -1.407930 1.084953 16 1 0 3.004829 -1.487612 -0.459601 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0008480 1.9321066 1.6607004 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 217.6895851502 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) = -231.692658962 A.U. after 10 cycles Convg = 0.6432D-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 -0.000452060 0.000154419 -0.000223481 2 1 0.000023914 -0.000052116 -0.000042796 3 1 -0.000016046 -0.000011650 -0.000050049 4 6 0.000456286 0.000100661 0.000561399 5 1 0.000052380 -0.000017580 -0.000112473 6 6 -0.000023243 -0.000352206 -0.000588600 7 1 -0.000021753 0.000109653 0.000062147 8 1 -0.000069728 -0.000028119 0.000074177 9 6 0.000081562 0.000093754 0.000452965 10 1 0.000021475 -0.000074710 0.000024748 11 1 0.000026587 -0.000060296 -0.000032796 12 6 0.000058779 0.000120387 -0.000485327 13 1 0.000078453 0.000115604 0.000011902 14 6 -0.000345265 -0.000232579 0.000225506 15 1 0.000101869 0.000095660 0.000083744 16 1 0.000026791 0.000039116 0.000038934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588600 RMS 0.000208877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000548679 RMS 0.000109816 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 4 5 6 DE= -5.97D-05 DEPred=-6.31D-05 R= 9.46D-01 SS= 1.41D+00 RLast= 1.15D-01 DXNew= 2.4000D+00 3.4510D-01 Trust test= 9.46D-01 RLast= 1.15D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00194 0.00241 0.00310 0.01267 0.01638 Eigenvalues --- 0.02655 0.02682 0.02770 0.03494 0.03943 Eigenvalues --- 0.04277 0.05338 0.05356 0.09049 0.09494 Eigenvalues --- 0.12651 0.13093 0.14427 0.15989 0.16000 Eigenvalues --- 0.16002 0.16015 0.16045 0.20092 0.21894 Eigenvalues --- 0.22011 0.23999 0.27843 0.28517 0.31179 Eigenvalues --- 0.36680 0.37221 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37255 0.37267 0.37620 Eigenvalues --- 0.53929 0.60368 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.71809907D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86677 0.08475 0.03120 0.01728 Iteration 1 RMS(Cart)= 0.00556781 RMS(Int)= 0.00001313 Iteration 2 RMS(Cart)= 0.00001712 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03115 -0.00002 0.00001 -0.00008 -0.00007 2.03108 R2 2.02857 0.00002 0.00002 -0.00001 0.00001 2.02858 R3 2.48669 0.00055 -0.00002 0.00115 0.00114 2.48783 R4 2.03174 -0.00004 0.00008 -0.00025 -0.00017 2.03157 R5 2.85108 -0.00015 -0.00004 -0.00010 -0.00013 2.85095 R6 2.05479 -0.00010 0.00010 -0.00044 -0.00034 2.05446 R7 2.04930 -0.00005 0.00004 -0.00021 -0.00017 2.04913 R8 2.93371 0.00034 -0.00056 0.00173 0.00117 2.93488 R9 2.05367 -0.00004 0.00011 -0.00030 -0.00019 2.05348 R10 2.04796 -0.00006 0.00008 -0.00029 -0.00020 2.04776 R11 2.85273 -0.00020 -0.00019 -0.00019 -0.00037 2.85236 R12 2.03570 0.00001 0.00005 -0.00007 -0.00001 2.03569 R13 2.48720 0.00042 0.00000 0.00088 0.00088 2.48808 R14 2.03050 -0.00002 0.00003 -0.00009 -0.00006 2.03044 R15 2.02853 0.00000 0.00001 -0.00003 -0.00002 2.02852 A1 2.02918 -0.00002 -0.00025 0.00036 0.00011 2.02929 A2 2.12883 -0.00002 0.00018 -0.00041 -0.00023 2.12860 A3 2.12518 0.00004 0.00007 0.00005 0.00012 2.12530 A4 2.09272 0.00006 0.00005 0.00019 0.00025 2.09296 A5 2.17397 -0.00008 0.00029 -0.00098 -0.00068 2.17329 A6 2.01634 0.00002 -0.00033 0.00082 0.00050 2.01683 A7 1.91394 0.00011 -0.00029 0.00140 0.00111 1.91505 A8 1.91574 -0.00001 0.00003 -0.00081 -0.00079 1.91496 A9 1.95135 -0.00010 0.00031 -0.00055 -0.00024 1.95112 A10 1.87618 0.00001 -0.00033 0.00087 0.00054 1.87672 A11 1.89640 -0.00002 0.00011 -0.00010 0.00001 1.89641 A12 1.90859 0.00002 0.00014 -0.00075 -0.00061 1.90798 A13 1.89307 0.00001 0.00018 -0.00029 -0.00011 1.89296 A14 1.90605 -0.00001 0.00027 -0.00027 0.00000 1.90606 A15 1.95236 0.00003 0.00012 0.00019 0.00031 1.95267 A16 1.88219 0.00003 -0.00037 0.00095 0.00058 1.88278 A17 1.90390 -0.00004 -0.00011 -0.00059 -0.00069 1.90321 A18 1.92467 -0.00001 -0.00012 0.00004 -0.00008 1.92460 A19 2.01246 -0.00003 -0.00022 0.00027 0.00005 2.01251 A20 2.18240 -0.00006 0.00020 -0.00076 -0.00056 2.18185 A21 2.08829 0.00009 0.00002 0.00050 0.00052 2.08881 A22 2.12556 0.00000 0.00014 -0.00025 -0.00011 2.12545 A23 2.12653 0.00001 0.00010 -0.00018 -0.00007 2.12646 A24 2.03110 -0.00001 -0.00026 0.00043 0.00017 2.03127 D1 3.13345 0.00010 0.00071 0.00285 0.00356 3.13701 D2 0.01182 0.00002 -0.00148 0.00080 -0.00068 0.01114 D3 -0.00829 0.00001 0.00005 0.00151 0.00156 -0.00672 D4 -3.12991 -0.00008 -0.00214 -0.00054 -0.00268 -3.13259 D5 -2.07330 0.00002 0.00809 -0.00157 0.00652 -2.06678 D6 -0.01589 0.00008 0.00753 -0.00016 0.00738 -0.00851 D7 2.10531 0.00004 0.00794 -0.00203 0.00591 2.11122 D8 1.08747 -0.00006 0.00598 -0.00354 0.00245 1.08992 D9 -3.13830 0.00000 0.00543 -0.00212 0.00330 -3.13500 D10 -1.01711 -0.00004 0.00583 -0.00400 0.00183 -1.01527 D11 -2.99932 0.00001 -0.00196 0.00156 -0.00040 -2.99972 D12 -0.95233 0.00005 -0.00215 0.00238 0.00024 -0.95209 D13 1.18321 0.00004 -0.00202 0.00237 0.00035 1.18355 D14 1.16910 -0.00004 -0.00188 0.00022 -0.00165 1.16744 D15 -3.06710 -0.00001 -0.00206 0.00105 -0.00102 -3.06811 D16 -0.93156 -0.00002 -0.00194 0.00103 -0.00091 -0.93247 D17 -0.87400 -0.00006 -0.00162 -0.00034 -0.00196 -0.87596 D18 1.17299 -0.00002 -0.00181 0.00048 -0.00133 1.17166 D19 -2.97466 -0.00003 -0.00168 0.00046 -0.00122 -2.97588 D20 1.09230 0.00003 -0.00122 -0.00346 -0.00468 1.08762 D21 -2.04102 -0.00004 -0.00297 -0.00468 -0.00765 -2.04868 D22 -1.00202 0.00002 -0.00145 -0.00282 -0.00428 -1.00630 D23 2.14783 -0.00004 -0.00320 -0.00405 -0.00725 2.14058 D24 -3.06602 0.00002 -0.00088 -0.00364 -0.00452 -3.07054 D25 0.08384 -0.00005 -0.00262 -0.00487 -0.00749 0.07634 D26 -0.00463 -0.00011 0.00049 -0.00271 -0.00221 -0.00684 D27 3.13685 0.00009 0.00182 0.00075 0.00257 3.13942 D28 -3.13762 -0.00017 -0.00133 -0.00398 -0.00530 3.14026 D29 0.00386 0.00002 0.00000 -0.00052 -0.00052 0.00334 Item Value Threshold Converged? Maximum Force 0.000549 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.017429 0.001800 NO RMS Displacement 0.005569 0.001200 NO Predicted change in Energy=-2.900543D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.708721 -0.387927 -2.396899 2 1 0 -4.860462 0.484154 -3.006532 3 1 0 -5.537479 -1.066233 -2.323287 4 6 0 -3.570110 -0.614727 -1.776172 5 1 0 -3.455526 -1.495931 -1.171108 6 6 0 -2.371485 0.300001 -1.827339 7 1 0 -1.528963 -0.223728 -2.272093 8 1 0 -2.591524 1.156672 -2.454652 9 6 0 -1.960342 0.791260 -0.412538 10 1 0 -1.192545 1.552361 -0.522252 11 1 0 -2.816456 1.249372 0.068554 12 6 0 -1.421569 -0.332791 0.438657 13 1 0 -0.525206 -0.801820 0.068532 14 6 0 -1.965655 -0.759450 1.559133 15 1 0 -2.858485 -0.315597 1.959531 16 1 0 -1.539329 -1.566399 2.124255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074803 0.000000 3 H 1.073479 1.824520 0.000000 4 C 1.316501 2.094357 2.091347 0.000000 5 H 2.073821 3.043577 2.417992 1.075059 0.000000 6 C 2.502062 2.760329 3.483687 1.508658 2.197989 7 H 3.186440 3.484162 4.096417 2.136610 2.557795 8 H 2.621382 2.430007 3.692860 2.134437 3.070877 9 C 3.589116 3.903052 4.460622 2.535281 2.835886 10 H 4.431987 4.557009 5.383234 3.452738 3.851517 11 H 3.512815 3.770898 4.299639 2.728713 3.079263 12 C 4.341519 4.935860 5.010687 3.098578 2.842749 13 H 4.873547 5.468473 5.559999 3.565022 3.256574 14 C 4.828316 5.547230 5.284433 3.703982 3.196301 15 H 4.733613 5.413806 5.107151 3.814625 3.398609 16 H 5.645766 6.446679 6.001333 4.499232 3.812636 6 7 8 9 10 6 C 0.000000 7 H 1.087171 0.000000 8 H 1.084354 1.751533 0.000000 9 C 1.553073 2.161997 2.168443 0.000000 10 H 2.159064 2.515872 2.418239 1.086657 0.000000 11 H 2.166499 3.050621 2.534907 1.083627 1.754406 12 C 2.537224 2.715069 3.458112 1.509405 2.128285 13 H 2.866546 2.611560 3.804185 2.197487 2.517247 14 C 3.571461 3.893070 4.491515 2.508429 3.205360 15 H 3.867365 4.436520 4.660885 2.767400 3.524750 16 H 4.448711 4.596820 5.430343 3.488714 4.104987 11 12 13 14 15 11 H 0.000000 12 C 2.141478 0.000000 13 H 3.075259 1.077240 0.000000 14 C 2.642169 1.316637 2.073301 0.000000 15 H 2.454932 2.092386 3.042446 1.074462 0.000000 16 H 3.712887 2.092103 2.416407 1.073444 1.825325 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.540345 -0.682339 0.181069 2 1 0 -3.145276 0.063920 0.663105 3 1 0 -2.958397 -1.669497 0.125319 4 6 0 -1.353729 -0.403007 -0.316012 5 1 0 -0.774480 -1.176092 -0.787778 6 6 0 -0.702890 0.956988 -0.262418 7 1 0 -0.536386 1.324122 -1.272086 8 1 0 -1.362486 1.658881 0.235682 9 6 0 0.659500 0.915215 0.482019 10 1 0 1.009567 1.935128 0.616382 11 1 0 0.515878 0.480730 1.464283 12 6 0 1.697555 0.135574 -0.287983 13 1 0 1.954349 0.539183 -1.253179 14 6 0 2.279269 -0.968050 0.132913 15 1 0 2.049557 -1.399253 1.089870 16 1 0 3.011511 -1.483415 -0.459121 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0213796 1.9267017 1.6576976 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 217.6251702051 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) = -231.692660681 A.U. after 9 cycles Convg = 0.7548D-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 0.000236700 -0.000081699 0.000118249 2 1 -0.000012401 0.000010813 0.000027456 3 1 -0.000010686 0.000012711 0.000006677 4 6 -0.000087013 0.000076067 -0.000190594 5 1 -0.000011855 0.000009935 0.000053090 6 6 -0.000159159 -0.000033902 -0.000049534 7 1 0.000003140 -0.000001807 0.000022398 8 1 0.000016447 0.000012685 -0.000007537 9 6 0.000107213 -0.000070139 0.000109513 10 1 0.000021288 0.000043867 -0.000020321 11 1 -0.000005997 0.000008366 -0.000027496 12 6 -0.000208358 -0.000014031 0.000149508 13 1 -0.000016265 -0.000019714 -0.000018966 14 6 0.000182981 0.000111661 -0.000140667 15 1 -0.000038435 -0.000053436 -0.000036757 16 1 -0.000017600 -0.000011376 0.000004982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236700 RMS 0.000083120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000266620 RMS 0.000052402 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 4 5 6 7 DE= -1.72D-06 DEPred=-2.90D-06 R= 5.93D-01 SS= 1.41D+00 RLast= 2.15D-02 DXNew= 2.4000D+00 6.4592D-02 Trust test= 5.93D-01 RLast= 2.15D-02 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00193 0.00260 0.00304 0.01274 0.01667 Eigenvalues --- 0.02657 0.02681 0.02818 0.03812 0.04271 Eigenvalues --- 0.04486 0.05246 0.05360 0.09015 0.09349 Eigenvalues --- 0.12747 0.13077 0.14578 0.15928 0.16000 Eigenvalues --- 0.16003 0.16026 0.16042 0.20594 0.21645 Eigenvalues --- 0.22023 0.23504 0.27283 0.28522 0.31461 Eigenvalues --- 0.36627 0.37196 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37249 0.37314 0.37698 Eigenvalues --- 0.53950 0.65358 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.49386544D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69926 0.29493 0.01196 -0.01544 0.00929 Iteration 1 RMS(Cart)= 0.00311574 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03108 -0.00001 0.00002 -0.00002 0.00000 2.03108 R2 2.02858 0.00000 -0.00001 0.00003 0.00002 2.02860 R3 2.48783 -0.00027 -0.00046 0.00013 -0.00033 2.48750 R4 2.03157 0.00002 0.00004 0.00000 0.00004 2.03160 R5 2.85095 -0.00011 0.00008 -0.00051 -0.00043 2.85052 R6 2.05446 -0.00001 0.00012 -0.00011 0.00001 2.05447 R7 2.04913 0.00001 0.00007 -0.00002 0.00005 2.04918 R8 2.93488 0.00002 -0.00031 0.00060 0.00028 2.93517 R9 2.05348 0.00005 0.00008 0.00004 0.00013 2.05361 R10 2.04776 0.00000 0.00007 -0.00005 0.00002 2.04778 R11 2.85236 -0.00007 0.00014 -0.00050 -0.00036 2.85200 R12 2.03569 0.00000 -0.00001 0.00004 0.00003 2.03572 R13 2.48808 -0.00021 -0.00037 0.00007 -0.00030 2.48779 R14 2.03044 0.00000 0.00001 -0.00001 0.00000 2.03044 R15 2.02852 0.00000 0.00001 0.00001 0.00002 2.02854 A1 2.02929 -0.00001 0.00001 -0.00019 -0.00018 2.02911 A2 2.12860 0.00000 0.00005 -0.00001 0.00004 2.12863 A3 2.12530 0.00001 -0.00006 0.00020 0.00014 2.12544 A4 2.09296 -0.00002 -0.00009 0.00007 -0.00002 2.09294 A5 2.17329 0.00004 0.00018 0.00004 0.00022 2.17351 A6 2.01683 -0.00002 -0.00010 -0.00011 -0.00022 2.01662 A7 1.91505 0.00001 -0.00030 0.00027 -0.00003 1.91502 A8 1.91496 0.00005 0.00015 0.00018 0.00033 1.91529 A9 1.95112 -0.00009 0.00015 -0.00041 -0.00026 1.95085 A10 1.87672 -0.00001 -0.00013 0.00018 0.00006 1.87678 A11 1.89641 0.00001 -0.00003 -0.00021 -0.00024 1.89617 A12 1.90798 0.00002 0.00015 0.00001 0.00016 1.90814 A13 1.89296 0.00002 -0.00001 0.00017 0.00015 1.89312 A14 1.90606 -0.00001 -0.00002 -0.00028 -0.00030 1.90576 A15 1.95267 -0.00007 -0.00002 -0.00012 -0.00014 1.95253 A16 1.88278 -0.00001 -0.00014 0.00016 0.00002 1.88279 A17 1.90321 0.00005 0.00026 0.00000 0.00026 1.90346 A18 1.92460 0.00003 -0.00007 0.00008 0.00002 1.92461 A19 2.01251 -0.00003 -0.00001 -0.00028 -0.00028 2.01223 A20 2.18185 0.00006 0.00017 0.00015 0.00032 2.18216 A21 2.08881 -0.00003 -0.00017 0.00013 -0.00003 2.08878 A22 2.12545 0.00000 0.00000 0.00004 0.00004 2.12549 A23 2.12646 0.00002 0.00001 0.00013 0.00014 2.12660 A24 2.03127 -0.00001 -0.00001 -0.00017 -0.00018 2.03109 D1 3.13701 -0.00004 -0.00079 -0.00045 -0.00123 3.13578 D2 0.01114 -0.00001 0.00008 0.00015 0.00023 0.01137 D3 -0.00672 0.00000 -0.00048 0.00012 -0.00036 -0.00709 D4 -3.13259 0.00003 0.00039 0.00072 0.00110 -3.13149 D5 -2.06678 -0.00004 -0.00132 -0.00040 -0.00172 -2.06849 D6 -0.00851 -0.00001 -0.00156 0.00010 -0.00147 -0.00998 D7 2.11122 0.00000 -0.00118 -0.00004 -0.00122 2.11000 D8 1.08992 -0.00001 -0.00048 0.00017 -0.00031 1.08961 D9 -3.13500 0.00002 -0.00073 0.00067 -0.00006 -3.13506 D10 -1.01527 0.00003 -0.00034 0.00053 0.00019 -1.01509 D11 -2.99972 -0.00002 -0.00084 -0.00200 -0.00284 -3.00256 D12 -0.95209 -0.00003 -0.00103 -0.00187 -0.00290 -0.95499 D13 1.18355 -0.00005 -0.00115 -0.00203 -0.00318 1.18037 D14 1.16744 0.00001 -0.00054 -0.00193 -0.00247 1.16497 D15 -3.06811 0.00001 -0.00073 -0.00180 -0.00253 -3.07064 D16 -0.93247 -0.00001 -0.00084 -0.00196 -0.00281 -0.93527 D17 -0.87596 0.00001 -0.00046 -0.00203 -0.00249 -0.87846 D18 1.17166 0.00000 -0.00065 -0.00190 -0.00255 1.16911 D19 -2.97588 -0.00002 -0.00076 -0.00207 -0.00283 -2.97871 D20 1.08762 0.00002 0.00138 0.00115 0.00253 1.09015 D21 -2.04868 0.00003 0.00168 0.00139 0.00307 -2.04561 D22 -1.00630 0.00001 0.00123 0.00102 0.00225 -1.00405 D23 2.14058 0.00002 0.00154 0.00125 0.00279 2.14338 D24 -3.07054 -0.00002 0.00129 0.00078 0.00206 -3.06848 D25 0.07634 -0.00001 0.00159 0.00102 0.00261 0.07895 D26 -0.00684 0.00006 0.00097 -0.00013 0.00084 -0.00601 D27 3.13942 -0.00002 -0.00014 -0.00048 -0.00063 3.13880 D28 3.14026 0.00007 0.00129 0.00012 0.00140 -3.14152 D29 0.00334 -0.00001 0.00017 -0.00023 -0.00006 0.00328 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.008906 0.001800 NO RMS Displacement 0.003116 0.001200 NO Predicted change in Energy=-5.860918D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.708141 -0.388966 -2.393832 2 1 0 -4.862072 0.483440 -3.002449 3 1 0 -5.536379 -1.067743 -2.318575 4 6 0 -3.568199 -0.615025 -1.775652 5 1 0 -3.451864 -1.496046 -1.170622 6 6 0 -2.370771 0.300825 -1.828027 7 1 0 -1.528070 -0.222159 -2.273332 8 1 0 -2.591995 1.157370 -2.455141 9 6 0 -1.958835 0.792162 -0.413319 10 1 0 -1.189831 1.552108 -0.523230 11 1 0 -2.814422 1.251791 0.067285 12 6 0 -1.422296 -0.332392 0.438288 13 1 0 -0.525404 -0.801463 0.069448 14 6 0 -1.968718 -0.759957 1.557096 15 1 0 -2.862844 -0.316988 1.955582 16 1 0 -1.544015 -1.567739 2.122270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074803 0.000000 3 H 1.073490 1.824429 0.000000 4 C 1.316327 2.094221 2.091280 0.000000 5 H 2.073668 3.043458 2.417942 1.075078 0.000000 6 C 2.501848 2.760289 3.483488 1.508429 2.197655 7 H 3.186722 3.484975 4.096779 2.136388 2.557291 8 H 2.621639 2.430427 3.693126 2.134494 3.070827 9 C 3.588339 3.902267 4.459604 2.534991 2.835231 10 H 4.432317 4.557843 5.383249 3.452776 3.850605 11 H 3.512172 3.769151 4.299024 2.729395 3.080479 12 C 4.338304 4.933185 5.006667 3.096177 2.839336 13 H 4.871672 5.467560 5.557286 3.563391 3.253365 14 C 4.822023 5.541388 5.276719 3.699535 3.190924 15 H 4.725220 5.405522 5.097042 3.808997 3.392679 16 H 5.638828 6.440465 5.992501 4.494306 3.806333 6 7 8 9 10 6 C 0.000000 7 H 1.087177 0.000000 8 H 1.084381 1.751597 0.000000 9 C 1.553223 2.161956 2.168710 0.000000 10 H 2.159358 2.515013 2.419538 1.086723 0.000000 11 H 2.166418 3.050527 2.533973 1.083637 1.754479 12 C 2.537076 2.715920 3.458254 1.509216 2.128356 13 H 2.867199 2.613340 3.805440 2.197141 2.516352 14 C 3.570149 3.893016 4.490285 2.508327 3.206254 15 H 3.865168 4.435575 4.658494 2.767514 3.526613 16 H 4.447460 4.596972 5.429289 3.488613 4.105796 11 12 13 14 15 11 H 0.000000 12 C 2.141331 0.000000 13 H 3.074973 1.077258 0.000000 14 C 2.642325 1.316480 2.073156 0.000000 15 H 2.455418 2.092270 3.042341 1.074464 0.000000 16 H 3.713038 2.092054 2.416366 1.073455 1.825232 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537650 -0.683738 0.181240 2 1 0 -3.142966 0.060953 0.665213 3 1 0 -2.954216 -1.671530 0.125382 4 6 0 -1.352262 -0.402083 -0.316997 5 1 0 -0.772127 -1.173962 -0.789690 6 6 0 -0.702928 0.958330 -0.262215 7 1 0 -0.536748 1.326461 -1.271580 8 1 0 -1.362951 1.659338 0.236623 9 6 0 0.659873 0.916789 0.481793 10 1 0 1.010706 1.936693 0.614763 11 1 0 0.516090 0.483683 1.464653 12 6 0 1.696791 0.135244 -0.287441 13 1 0 1.954968 0.538724 -1.252342 14 6 0 2.275636 -0.969849 0.133065 15 1 0 2.043603 -1.401732 1.089157 16 1 0 3.006876 -1.486787 -0.458855 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0061831 1.9305516 1.6597070 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 217.6673845964 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) = -231.692661178 A.U. after 8 cycles Convg = 0.7425D-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 0.000008707 -0.000002206 0.000026833 2 1 0.000003177 0.000001862 -0.000002790 3 1 0.000011684 -0.000006870 -0.000007870 4 6 -0.000037799 0.000006124 0.000011166 5 1 -0.000009192 -0.000004153 -0.000011064 6 6 0.000008913 -0.000007213 -0.000038247 7 1 0.000003858 0.000003708 0.000006423 8 1 0.000021339 0.000001363 0.000018524 9 6 -0.000011086 0.000037650 0.000039155 10 1 -0.000018563 -0.000000018 -0.000020440 11 1 -0.000002941 0.000009337 -0.000017343 12 6 0.000005526 -0.000028913 -0.000009225 13 1 0.000000115 -0.000011792 0.000013621 14 6 0.000014707 -0.000007170 -0.000003142 15 1 -0.000004356 0.000001071 -0.000005461 16 1 0.000005914 0.000007219 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039155 RMS 0.000015323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000034828 RMS 0.000010904 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 4 5 6 7 8 DE= -4.97D-07 DEPred=-5.86D-07 R= 8.49D-01 Trust test= 8.49D-01 RLast= 1.10D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00200 0.00261 0.00369 0.01281 0.01678 Eigenvalues --- 0.02662 0.02688 0.02804 0.03836 0.04296 Eigenvalues --- 0.04667 0.05320 0.05362 0.08699 0.09092 Eigenvalues --- 0.12722 0.13135 0.14780 0.15953 0.16001 Eigenvalues --- 0.16003 0.16023 0.16150 0.20540 0.21756 Eigenvalues --- 0.22007 0.23040 0.28249 0.28643 0.31404 Eigenvalues --- 0.36595 0.37202 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37241 0.37245 0.37427 0.37668 Eigenvalues --- 0.53950 0.64707 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.24604905D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.75665 0.17987 0.06936 0.00125 -0.00713 Iteration 1 RMS(Cart)= 0.00066650 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03108 0.00000 0.00000 0.00000 0.00000 2.03108 R2 2.02860 -0.00001 -0.00001 -0.00001 -0.00001 2.02859 R3 2.48750 -0.00003 -0.00003 -0.00002 -0.00005 2.48745 R4 2.03160 0.00000 -0.00001 -0.00001 -0.00001 2.03159 R5 2.85052 0.00002 0.00010 -0.00006 0.00004 2.85056 R6 2.05447 0.00000 0.00002 -0.00004 -0.00002 2.05445 R7 2.04918 -0.00001 0.00000 -0.00004 -0.00004 2.04914 R8 2.93517 0.00000 -0.00008 0.00011 0.00003 2.93519 R9 2.05361 -0.00001 -0.00002 -0.00001 -0.00003 2.05358 R10 2.04778 0.00000 0.00000 -0.00002 -0.00002 2.04776 R11 2.85200 0.00003 0.00012 -0.00003 0.00009 2.85210 R12 2.03572 0.00000 -0.00001 0.00001 0.00000 2.03572 R13 2.48779 -0.00001 -0.00002 0.00000 -0.00002 2.48777 R14 2.03044 0.00000 0.00000 0.00000 0.00000 2.03044 R15 2.02854 0.00000 0.00000 0.00000 -0.00001 2.02853 A1 2.02911 0.00001 0.00006 -0.00001 0.00005 2.02916 A2 2.12863 0.00000 -0.00001 -0.00001 -0.00002 2.12861 A3 2.12544 -0.00001 -0.00005 0.00002 -0.00003 2.12541 A4 2.09294 -0.00001 -0.00002 -0.00005 -0.00006 2.09288 A5 2.17351 0.00000 -0.00002 0.00001 0.00000 2.17350 A6 2.01662 0.00001 0.00003 0.00004 0.00007 2.01669 A7 1.91502 0.00001 -0.00004 0.00013 0.00009 1.91511 A8 1.91529 0.00001 -0.00004 0.00015 0.00011 1.91540 A9 1.95085 0.00000 0.00005 -0.00009 -0.00005 1.95080 A10 1.87678 0.00000 -0.00002 0.00004 0.00001 1.87680 A11 1.89617 0.00000 0.00004 -0.00007 -0.00003 1.89615 A12 1.90814 -0.00002 0.00001 -0.00015 -0.00014 1.90800 A13 1.89312 -0.00002 -0.00003 -0.00012 -0.00015 1.89296 A14 1.90576 -0.00001 0.00004 -0.00010 -0.00006 1.90569 A15 1.95253 -0.00001 0.00000 -0.00008 -0.00009 1.95244 A16 1.88279 0.00000 -0.00001 0.00001 -0.00001 1.88279 A17 1.90346 0.00001 0.00002 0.00007 0.00009 1.90356 A18 1.92461 0.00002 -0.00001 0.00022 0.00021 1.92482 A19 2.01223 0.00002 0.00007 0.00002 0.00010 2.01233 A20 2.18216 0.00000 -0.00004 0.00004 0.00000 2.18217 A21 2.08878 -0.00002 -0.00003 -0.00007 -0.00010 2.08868 A22 2.12549 0.00000 -0.00002 -0.00002 -0.00003 2.12546 A23 2.12660 0.00000 -0.00004 0.00002 -0.00001 2.12659 A24 2.03109 0.00001 0.00005 -0.00001 0.00005 2.03113 D1 3.13578 0.00001 0.00016 -0.00002 0.00015 3.13592 D2 0.01137 0.00000 0.00010 -0.00016 -0.00006 0.01131 D3 -0.00709 -0.00001 0.00000 -0.00015 -0.00015 -0.00724 D4 -3.13149 -0.00002 -0.00007 -0.00029 -0.00036 -3.13185 D5 -2.06849 0.00000 -0.00100 0.00009 -0.00092 -2.06941 D6 -0.00998 0.00001 -0.00108 0.00030 -0.00078 -0.01076 D7 2.11000 0.00000 -0.00107 0.00015 -0.00092 2.10908 D8 1.08961 -0.00001 -0.00107 -0.00005 -0.00111 1.08850 D9 -3.13506 0.00000 -0.00114 0.00017 -0.00098 -3.13604 D10 -1.01509 -0.00001 -0.00113 0.00002 -0.00111 -1.01620 D11 -3.00256 0.00001 0.00074 0.00020 0.00094 -3.00162 D12 -0.95499 0.00000 0.00073 0.00008 0.00081 -0.95418 D13 1.18037 0.00001 0.00074 0.00024 0.00098 1.18135 D14 1.16497 0.00000 0.00073 0.00015 0.00088 1.16585 D15 -3.07064 -0.00001 0.00072 0.00003 0.00075 -3.06989 D16 -0.93527 0.00000 0.00073 0.00019 0.00091 -0.93436 D17 -0.87846 0.00001 0.00073 0.00022 0.00095 -0.87751 D18 1.16911 0.00000 0.00071 0.00011 0.00082 1.16994 D19 -2.97871 0.00001 0.00073 0.00026 0.00099 -2.97772 D20 1.09015 0.00000 0.00018 -0.00014 0.00004 1.09018 D21 -2.04561 -0.00001 0.00016 -0.00026 -0.00010 -2.04571 D22 -1.00405 0.00001 0.00020 0.00001 0.00022 -1.00383 D23 2.14338 0.00001 0.00019 -0.00011 0.00008 2.14346 D24 -3.06848 0.00000 0.00022 -0.00017 0.00005 -3.06844 D25 0.07895 -0.00001 0.00020 -0.00030 -0.00009 0.07886 D26 -0.00601 0.00001 -0.00007 0.00034 0.00027 -0.00573 D27 3.13880 0.00001 0.00004 0.00014 0.00018 3.13898 D28 -3.14152 0.00000 -0.00008 0.00021 0.00013 -3.14140 D29 0.00328 0.00000 0.00003 0.00001 0.00004 0.00332 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001563 0.001800 YES RMS Displacement 0.000667 0.001200 YES Predicted change in Energy=-5.204486D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3163 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0751 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5084 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0872 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0844 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5532 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5092 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0773 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0745 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2595 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9616 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7788 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9167 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.5328 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5438 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7226 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.738 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.7756 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.5317 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.6428 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.3281 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.4675 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.1919 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.8716 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.8761 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.0605 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.2722 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.2922 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.0287 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6782 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7818 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8452 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3728 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.6669 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.6515 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.406 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.4213 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -118.516 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -0.5719 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 120.8939 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 62.4299 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -179.626 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -58.1602 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -172.0342 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -54.717 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.6304 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 66.7481 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -175.9347 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -53.5873 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -50.3319 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 66.9853 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -170.6673 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 62.4608 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -117.2047 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.5279 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 122.8066 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -175.811 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 4.5235 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.3442 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.84 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9961 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1881 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.708141 -0.388966 -2.393832 2 1 0 -4.862072 0.483440 -3.002449 3 1 0 -5.536379 -1.067743 -2.318575 4 6 0 -3.568199 -0.615025 -1.775652 5 1 0 -3.451864 -1.496046 -1.170622 6 6 0 -2.370771 0.300825 -1.828027 7 1 0 -1.528070 -0.222159 -2.273332 8 1 0 -2.591995 1.157370 -2.455141 9 6 0 -1.958835 0.792162 -0.413319 10 1 0 -1.189831 1.552108 -0.523230 11 1 0 -2.814422 1.251791 0.067285 12 6 0 -1.422296 -0.332392 0.438288 13 1 0 -0.525404 -0.801463 0.069448 14 6 0 -1.968718 -0.759957 1.557096 15 1 0 -2.862844 -0.316988 1.955582 16 1 0 -1.544015 -1.567739 2.122270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074803 0.000000 3 H 1.073490 1.824429 0.000000 4 C 1.316327 2.094221 2.091280 0.000000 5 H 2.073668 3.043458 2.417942 1.075078 0.000000 6 C 2.501848 2.760289 3.483488 1.508429 2.197655 7 H 3.186722 3.484975 4.096779 2.136388 2.557291 8 H 2.621639 2.430427 3.693126 2.134494 3.070827 9 C 3.588339 3.902267 4.459604 2.534991 2.835231 10 H 4.432317 4.557843 5.383249 3.452776 3.850605 11 H 3.512172 3.769151 4.299024 2.729395 3.080479 12 C 4.338304 4.933185 5.006667 3.096177 2.839336 13 H 4.871672 5.467560 5.557286 3.563391 3.253365 14 C 4.822023 5.541388 5.276719 3.699535 3.190924 15 H 4.725220 5.405522 5.097042 3.808997 3.392679 16 H 5.638828 6.440465 5.992501 4.494306 3.806333 6 7 8 9 10 6 C 0.000000 7 H 1.087177 0.000000 8 H 1.084381 1.751597 0.000000 9 C 1.553223 2.161956 2.168710 0.000000 10 H 2.159358 2.515013 2.419538 1.086723 0.000000 11 H 2.166418 3.050527 2.533973 1.083637 1.754479 12 C 2.537076 2.715920 3.458254 1.509216 2.128356 13 H 2.867199 2.613340 3.805440 2.197141 2.516352 14 C 3.570149 3.893016 4.490285 2.508327 3.206254 15 H 3.865168 4.435575 4.658494 2.767514 3.526613 16 H 4.447460 4.596972 5.429289 3.488613 4.105796 11 12 13 14 15 11 H 0.000000 12 C 2.141331 0.000000 13 H 3.074973 1.077258 0.000000 14 C 2.642325 1.316480 2.073156 0.000000 15 H 2.455418 2.092270 3.042341 1.074464 0.000000 16 H 3.713038 2.092054 2.416366 1.073455 1.825232 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537650 -0.683738 0.181240 2 1 0 -3.142966 0.060953 0.665213 3 1 0 -2.954216 -1.671530 0.125382 4 6 0 -1.352262 -0.402083 -0.316997 5 1 0 -0.772127 -1.173962 -0.789690 6 6 0 -0.702928 0.958330 -0.262215 7 1 0 -0.536748 1.326461 -1.271580 8 1 0 -1.362951 1.659338 0.236623 9 6 0 0.659873 0.916789 0.481793 10 1 0 1.010706 1.936693 0.614763 11 1 0 0.516090 0.483683 1.464653 12 6 0 1.696791 0.135244 -0.287441 13 1 0 1.954968 0.538724 -1.252342 14 6 0 2.275636 -0.969849 0.133065 15 1 0 2.043603 -1.401732 1.089157 16 1 0 3.006876 -1.486787 -0.458855 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0061831 1.9305516 1.6597070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09977 -1.04993 -0.97707 -0.86555 Alpha occ. eigenvalues -- -0.76631 -0.74784 -0.65286 -0.63718 -0.60049 Alpha occ. eigenvalues -- -0.59747 -0.54806 -0.52245 -0.50762 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36988 -0.35246 Alpha virt. eigenvalues -- 0.18421 0.19629 0.29151 0.30097 0.30628 Alpha virt. eigenvalues -- 0.30958 0.33291 0.35810 0.36381 0.37590 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43554 0.50518 0.52545 Alpha virt. eigenvalues -- 0.59833 0.60600 0.86676 0.87436 0.94274 Alpha virt. eigenvalues -- 0.95009 0.96971 1.01304 1.02701 1.04077 Alpha virt. eigenvalues -- 1.08679 1.10368 1.11575 1.11995 1.14074 Alpha virt. eigenvalues -- 1.17229 1.19478 1.29575 1.31551 1.34791 Alpha virt. eigenvalues -- 1.34971 1.38378 1.40008 1.40324 1.43619 Alpha virt. eigenvalues -- 1.44690 1.53710 1.59675 1.63889 1.66026 Alpha virt. eigenvalues -- 1.73919 1.77058 2.01322 2.08163 2.32991 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195706 0.399797 0.396773 0.544594 -0.038955 -0.080360 2 H 0.399797 0.472553 -0.021975 -0.054820 0.002188 -0.001840 3 H 0.396773 -0.021975 0.467846 -0.051767 -0.001940 0.002671 4 C 0.544594 -0.054820 -0.051767 5.290748 0.394974 0.265640 5 H -0.038955 0.002188 -0.001940 0.394974 0.441852 -0.039539 6 C -0.080360 -0.001840 0.002671 0.265640 -0.039539 5.462587 7 H 0.000661 0.000083 -0.000066 -0.048387 -0.000045 0.383737 8 H 0.001972 0.002397 0.000058 -0.050623 0.002173 0.393966 9 C 0.000544 0.000012 -0.000070 -0.090452 -0.001733 0.248896 10 H -0.000026 -0.000001 0.000001 0.004084 0.000021 -0.044821 11 H 0.000860 0.000046 -0.000011 -0.000309 0.000339 -0.041340 12 C 0.000198 -0.000001 0.000001 -0.000191 0.004267 -0.091458 13 H 0.000000 0.000000 0.000000 0.000154 0.000078 0.000040 14 C 0.000054 0.000000 0.000000 0.000107 0.001677 0.000613 15 H 0.000004 0.000000 0.000000 0.000066 0.000050 0.000001 16 H 0.000000 0.000000 0.000000 0.000002 0.000035 -0.000071 7 8 9 10 11 12 1 C 0.000661 0.001972 0.000544 -0.000026 0.000860 0.000198 2 H 0.000083 0.002397 0.000012 -0.000001 0.000046 -0.000001 3 H -0.000066 0.000058 -0.000070 0.000001 -0.000011 0.000001 4 C -0.048387 -0.050623 -0.090452 0.004084 -0.000309 -0.000191 5 H -0.000045 0.002173 -0.001733 0.000021 0.000339 0.004267 6 C 0.383737 0.393966 0.248896 -0.044821 -0.041340 -0.091458 7 H 0.514284 -0.023282 -0.048719 -0.000462 0.003157 -0.001450 8 H -0.023282 0.491663 -0.037492 -0.002188 -0.000749 0.003524 9 C -0.048719 -0.037492 5.455919 0.386858 0.388731 0.270142 10 H -0.000462 -0.002188 0.386858 0.503821 -0.021919 -0.048710 11 H 0.003157 -0.000749 0.388731 -0.021919 0.489453 -0.048883 12 C -0.001450 0.003524 0.270142 -0.048710 -0.048883 5.288942 13 H 0.001978 -0.000037 -0.040645 -0.000655 0.002211 0.397751 14 C 0.000180 -0.000048 -0.078908 0.001061 0.001849 0.541995 15 H 0.000006 0.000000 -0.001786 0.000055 0.002249 -0.054378 16 H 0.000000 0.000001 0.002579 -0.000063 0.000054 -0.051575 13 14 15 16 1 C 0.000000 0.000054 0.000004 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000154 0.000107 0.000066 0.000002 5 H 0.000078 0.001677 0.000050 0.000035 6 C 0.000040 0.000613 0.000001 -0.000071 7 H 0.001978 0.000180 0.000006 0.000000 8 H -0.000037 -0.000048 0.000000 0.000001 9 C -0.040645 -0.078908 -0.001786 0.002579 10 H -0.000655 0.001061 0.000055 -0.000063 11 H 0.002211 0.001849 0.002249 0.000054 12 C 0.397751 0.541995 -0.054378 -0.051575 13 H 0.460407 -0.041044 0.002298 -0.002096 14 C -0.041044 5.195627 0.399408 0.395990 15 H 0.002298 0.399408 0.464951 -0.021372 16 H -0.002096 0.395990 -0.021372 0.466345 Mulliken atomic charges: 1 1 C -0.421823 2 H 0.201561 3 H 0.208479 4 C -0.203820 5 H 0.234558 6 C -0.458722 7 H 0.218324 8 H 0.218667 9 C -0.453876 10 H 0.222945 11 H 0.224262 12 C -0.210174 13 H 0.219561 14 C -0.418561 15 H 0.208448 16 H 0.210170 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011783 4 C 0.030738 6 C -0.021730 9 C -0.006669 12 C 0.009387 14 C 0.000057 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 771.9801 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1590 Y= 0.2968 Z= -0.0515 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0500 YY= -37.4383 ZZ= -39.2180 XY= -0.8913 XZ= -2.0999 YZ= -0.1635 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1479 YY= 1.4638 ZZ= -0.3159 XY= -0.8913 XZ= -2.0999 YZ= -0.1635 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7602 YYY= -0.4758 ZZZ= -0.0846 XYY= -0.1283 XXY= -4.9255 XXZ= 1.0595 XZZ= 4.0106 YZZ= 0.8151 YYZ= 0.1314 XYZ= -1.8061 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7451 YYYY= -212.9562 ZZZZ= -89.9829 XXXY= -11.2286 XXXZ= -30.2649 YYYX= 2.8073 YYYZ= 1.4214 ZZZX= -2.5756 ZZZY= -2.9718 XXYY= -148.5146 XXZZ= -145.8458 YYZZ= -50.9693 XXYZ= 1.2981 YYXZ= 0.0171 ZZXY= -3.3599 N-N= 2.176673845964D+02 E-N=-9.735514490432D+02 KE= 2.312810095137D+02 1|1|UNPC-CHWS-LAP16|FOpt|RHF|3-21G|C6H10|MW1008|04-Nov-2011|0||# opt h f/3-21g geom=connectivity||Gauche optimisation||0,1|C,-4.7081410847,-0 .3889664711,-2.3938319629|H,-4.8620719679,0.4834396546,-3.0024492308|H ,-5.5363793464,-1.0677430894,-2.3185745048|C,-3.5681992981,-0.61502486 68,-1.7756521175|H,-3.4518641344,-1.4960458022,-1.1706221612|C,-2.3707 713603,0.3008250779,-1.8280269241|H,-1.5280703137,-0.2221593521,-2.273 3318465|H,-2.5919954126,1.1573703805,-2.4551407268|C,-1.9588353351,0.7 921617027,-0.4133192911|H,-1.1898306793,1.5521083761,-0.5232299875|H,- 2.8144223986,1.2517908192,0.0672845679|C,-1.4222957482,-0.3323924502,0 .4382882107|H,-0.5254043132,-0.8014627479,0.0694478964|C,-1.968717973, -0.759956691,1.5570961402|H,-2.8628435623,-0.3169879582,1.9555818126|H ,-1.5440146021,-1.5677385921,2.1222702755||Version=IA32W-G09RevB.01|St ate=1-A|HF=-231.6926612|RMSD=7.425e-009|RMSF=1.532e-005|Dipole=0.11964 96,0.0596099,-0.0093507|Quadrupole=0.5889143,0.3142538,-0.9031681,-0.4 491552,-0.6100733,-1.6342271|PG=C01 [X(C6H10)]||@ PICNIC: A SNACK IN THE GRASS. Job cpu time: 0 days 0 hours 1 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 04 11:10:17 2011.