Entering Link 1 = C:\G09W\l1.exe PID= 448. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\sl2810\YEAR 3\Computational Labs\MODULE 3\Hexadiene Anti 2 \Optimisation2_6-31Gd.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.73196 -0.13052 0.22351 C -0.73196 0.13052 -0.22351 H 0.71077 -0.70805 1.14244 H 1.23797 -0.72591 -0.52894 H -1.23797 0.72591 0.52894 H -0.71077 0.70805 -1.14244 C -1.47769 -1.1625 -0.44448 C -2.50447 -1.56933 0.27135 H -1.1064 -1.78118 -1.24394 H -2.99203 -2.50651 0.08129 H -2.903 -0.97978 1.07662 C 1.47769 1.1625 0.44448 C 2.50447 1.56933 -0.27135 H 1.1064 1.78118 1.24394 H 2.99203 2.50651 -0.08129 H 2.903 0.97978 -1.07662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5528 estimate D2E/DX2 ! ! R2 R(1,3) 1.0856 estimate D2E/DX2 ! ! R3 R(1,4) 1.0848 estimate D2E/DX2 ! ! R4 R(1,12) 1.5089 estimate D2E/DX2 ! ! R5 R(2,5) 1.0848 estimate D2E/DX2 ! ! R6 R(2,6) 1.0856 estimate D2E/DX2 ! ! R7 R(2,7) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.3161 estimate D2E/DX2 ! ! R9 R(7,9) 1.0769 estimate D2E/DX2 ! ! R10 R(8,10) 1.0734 estimate D2E/DX2 ! ! R11 R(8,11) 1.0746 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,14) 1.0769 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.3445 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4122 estimate D2E/DX2 ! ! A3 A(2,1,12) 111.3488 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.715 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.9726 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.9612 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4122 estimate D2E/DX2 ! ! A8 A(1,2,6) 108.3445 estimate D2E/DX2 ! ! A9 A(1,2,7) 111.3488 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.715 estimate D2E/DX2 ! ! A11 A(5,2,7) 109.9612 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.9726 estimate D2E/DX2 ! ! A13 A(2,7,8) 124.8058 estimate D2E/DX2 ! ! A14 A(2,7,9) 115.5065 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6796 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.8675 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.8227 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.3096 estimate D2E/DX2 ! ! A19 A(1,12,13) 124.8058 estimate D2E/DX2 ! ! A20 A(1,12,14) 115.5065 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6796 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8675 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8227 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3096 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 62.8228 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,2,7) -58.9374 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 180.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -62.8228 estimate D2E/DX2 ! ! D6 D(4,1,2,7) 58.2398 estimate D2E/DX2 ! ! D7 D(12,1,2,5) -58.2398 estimate D2E/DX2 ! ! D8 D(12,1,2,6) 58.9374 estimate D2E/DX2 ! ! D9 D(12,1,2,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) -114.6688 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 64.2899 estimate D2E/DX2 ! ! D12 D(3,1,12,13) 125.2258 estimate D2E/DX2 ! ! D13 D(3,1,12,14) -55.8156 estimate D2E/DX2 ! ! D14 D(4,1,12,13) 6.7722 estimate D2E/DX2 ! ! D15 D(4,1,12,14) -174.2691 estimate D2E/DX2 ! ! D16 D(1,2,7,8) 114.6688 estimate D2E/DX2 ! ! D17 D(1,2,7,9) -64.2899 estimate D2E/DX2 ! ! D18 D(5,2,7,8) -6.7722 estimate D2E/DX2 ! ! D19 D(5,2,7,9) 174.2691 estimate D2E/DX2 ! ! D20 D(6,2,7,8) -125.2258 estimate D2E/DX2 ! ! D21 D(6,2,7,9) 55.8156 estimate D2E/DX2 ! ! D22 D(2,7,8,10) -179.1082 estimate D2E/DX2 ! ! D23 D(2,7,8,11) 1.0921 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.19 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9896 estimate D2E/DX2 ! ! D26 D(1,12,13,15) 179.1082 estimate D2E/DX2 ! ! D27 D(1,12,13,16) -1.0921 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.19 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9896 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731963 -0.130516 0.223506 2 6 0 -0.731963 0.130516 -0.223506 3 1 0 0.710773 -0.708047 1.142444 4 1 0 1.237972 -0.725913 -0.528944 5 1 0 -1.237972 0.725913 0.528944 6 1 0 -0.710773 0.708047 -1.142444 7 6 0 -1.477686 -1.162497 -0.444477 8 6 0 -2.504466 -1.569332 0.271351 9 1 0 -1.106398 -1.781175 -1.243944 10 1 0 -2.992029 -2.506511 0.081293 11 1 0 -2.903002 -0.979775 1.076619 12 6 0 1.477686 1.162497 0.444477 13 6 0 2.504466 1.569332 -0.271351 14 1 0 1.106398 1.781175 1.243944 15 1 0 2.992029 2.506511 -0.081293 16 1 0 2.903002 0.979775 -1.076619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552751 0.000000 3 H 1.085559 2.156501 0.000000 4 H 1.084769 2.169656 1.752654 0.000000 5 H 2.169656 1.084769 2.496043 3.058958 0.000000 6 H 2.156501 1.085559 3.040860 2.496043 1.752654 7 C 2.528584 1.508911 2.741203 2.751825 2.138014 8 C 3.542168 2.505221 3.440694 3.918886 2.634105 9 H 2.873614 2.199104 3.185681 2.668497 3.073424 10 H 4.419694 3.486361 4.251030 4.629884 3.704817 11 H 3.829101 2.763418 3.624574 4.448589 2.445740 12 C 1.508911 2.528584 2.138749 2.138014 2.751825 13 C 2.505221 3.542168 3.225307 2.634105 3.918886 14 H 2.199104 2.873614 2.522508 3.073424 2.668497 15 H 3.486361 4.419694 4.127353 3.704817 4.629884 16 H 2.763418 3.829101 3.546668 2.445740 4.448589 6 7 8 9 10 6 H 0.000000 7 C 2.138749 0.000000 8 C 3.225307 1.316131 0.000000 9 H 2.522508 1.076924 2.072581 0.000000 10 H 4.127353 2.091899 1.073380 2.416189 0.000000 11 H 3.546668 2.092521 1.074646 3.042210 1.824698 12 C 2.741203 3.863944 4.832225 4.265379 5.794124 13 C 3.440694 4.832225 5.935919 5.020973 6.851884 14 H 3.185681 4.265379 5.020973 4.876104 6.044263 15 H 4.251030 5.794124 6.851884 6.044263 7.808058 16 H 3.624574 4.917251 6.128269 4.870948 6.945959 11 12 13 14 15 11 H 0.000000 12 C 4.917251 0.000000 13 C 6.128269 1.316131 0.000000 14 H 4.870948 1.076924 2.072581 0.000000 15 H 6.945959 2.091899 1.073380 2.416189 0.000000 16 H 6.495071 2.092521 1.074646 3.042210 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731963 -0.130516 0.223506 2 6 0 -0.731963 0.130516 -0.223506 3 1 0 0.710773 -0.708047 1.142444 4 1 0 1.237972 -0.725913 -0.528944 5 1 0 -1.237972 0.725913 0.528944 6 1 0 -0.710773 0.708047 -1.142444 7 6 0 -1.477686 -1.162497 -0.444477 8 6 0 -2.504466 -1.569332 0.271351 9 1 0 -1.106398 -1.781175 -1.243944 10 1 0 -2.992029 -2.506511 0.081293 11 1 0 -2.903002 -0.979775 1.076619 12 6 0 1.477686 1.162497 0.444477 13 6 0 2.504466 1.569332 -0.271351 14 1 0 1.106398 1.781175 1.243944 15 1 0 2.992029 2.506511 -0.081293 16 1 0 2.903002 0.979775 -1.076619 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053270 1.3639169 1.3466843 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0977097269 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609542133 A.U. after 13 cycles Convg = 0.3006D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18343 -10.18325 -10.18230 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81017 -0.77126 -0.71179 -0.63158 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47883 -0.46004 -0.44103 Alpha occ. eigenvalues -- -0.40208 -0.40158 -0.38038 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32613 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02334 0.03337 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15612 0.16311 0.19170 0.19232 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24102 0.29671 0.31577 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48662 0.50989 0.53037 Alpha virt. eigenvalues -- 0.53215 0.54911 0.58121 0.60414 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68470 0.69644 0.70107 Alpha virt. eigenvalues -- 0.75213 0.76896 0.79560 0.84320 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90952 0.91332 0.94480 Alpha virt. eigenvalues -- 0.94559 0.96766 0.97902 1.00197 1.11373 Alpha virt. eigenvalues -- 1.18441 1.19750 1.31240 1.32494 1.34805 Alpha virt. eigenvalues -- 1.37441 1.47136 1.49152 1.60034 1.61920 Alpha virt. eigenvalues -- 1.68260 1.71868 1.75977 1.84561 1.91066 Alpha virt. eigenvalues -- 1.92667 1.95285 2.00604 2.00715 2.02948 Alpha virt. eigenvalues -- 2.10832 2.14557 2.21391 2.25221 2.26409 Alpha virt. eigenvalues -- 2.37023 2.38052 2.43405 2.47895 2.51597 Alpha virt. eigenvalues -- 2.61164 2.64068 2.79178 2.80636 2.87305 Alpha virt. eigenvalues -- 2.94869 4.11925 4.14382 4.19010 4.33368 Alpha virt. eigenvalues -- 4.40023 4.51779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051614 0.355160 0.364680 0.369323 -0.038306 -0.043139 2 C 0.355160 5.051614 -0.043139 -0.038306 0.369323 0.364680 3 H 0.364680 -0.043139 0.592129 -0.035781 -0.004714 0.006385 4 H 0.369323 -0.038306 -0.035781 0.594870 0.005537 -0.004714 5 H -0.038306 0.369323 -0.004714 0.005537 0.594870 -0.035781 6 H -0.043139 0.364680 0.006385 -0.004714 -0.035781 0.592129 7 C -0.043161 0.389183 0.000360 -0.002162 -0.037344 -0.031319 8 C -0.002433 -0.032568 0.002030 0.000078 -0.007219 0.001487 9 H -0.001888 -0.057390 -0.000183 0.003953 0.005550 -0.002377 10 H -0.000113 0.005340 -0.000066 0.000005 0.000047 -0.000224 11 H 0.000233 -0.013616 0.000101 0.000025 0.007242 0.000174 12 C 0.389183 -0.043161 -0.031319 -0.037344 -0.002162 0.000360 13 C -0.032568 -0.002433 0.001487 -0.007219 0.000078 0.002030 14 H -0.057390 -0.001888 -0.002377 0.005550 0.003953 -0.000183 15 H 0.005340 -0.000113 -0.000224 0.000047 0.000005 -0.000066 16 H -0.013616 0.000233 0.000174 0.007242 0.000025 0.000101 7 8 9 10 11 12 1 C -0.043161 -0.002433 -0.001888 -0.000113 0.000233 0.389183 2 C 0.389183 -0.032568 -0.057390 0.005340 -0.013616 -0.043161 3 H 0.000360 0.002030 -0.000183 -0.000066 0.000101 -0.031319 4 H -0.002162 0.000078 0.003953 0.000005 0.000025 -0.037344 5 H -0.037344 -0.007219 0.005550 0.000047 0.007242 -0.002162 6 H -0.031319 0.001487 -0.002377 -0.000224 0.000174 0.000360 7 C 4.758288 0.696131 0.368943 -0.024943 -0.035487 0.004244 8 C 0.696131 4.993752 -0.049091 0.366702 0.370513 -0.000024 9 H 0.368943 -0.049091 0.610584 -0.008988 0.006652 0.000007 10 H -0.024943 0.366702 -0.008988 0.570548 -0.045748 0.000002 11 H -0.035487 0.370513 0.006652 -0.045748 0.575952 -0.000013 12 C 0.004244 -0.000024 0.000007 0.000002 -0.000013 4.758288 13 C -0.000024 -0.000002 0.000001 0.000000 0.000000 0.696131 14 H 0.000007 0.000001 0.000006 0.000000 0.000000 0.368943 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024943 16 H -0.000013 0.000000 0.000000 0.000000 0.000000 -0.035487 13 14 15 16 1 C -0.032568 -0.057390 0.005340 -0.013616 2 C -0.002433 -0.001888 -0.000113 0.000233 3 H 0.001487 -0.002377 -0.000224 0.000174 4 H -0.007219 0.005550 0.000047 0.007242 5 H 0.000078 0.003953 0.000005 0.000025 6 H 0.002030 -0.000183 -0.000066 0.000101 7 C -0.000024 0.000007 0.000002 -0.000013 8 C -0.000002 0.000001 0.000000 0.000000 9 H 0.000001 0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.696131 0.368943 -0.024943 -0.035487 13 C 4.993752 -0.049091 0.366702 0.370513 14 H -0.049091 0.610584 -0.008988 0.006652 15 H 0.366702 -0.008988 0.570548 -0.045748 16 H 0.370513 0.006652 -0.045748 0.575952 Mulliken atomic charges: 1 1 C -0.302921 2 C -0.302921 3 H 0.150459 4 H 0.138894 5 H 0.138894 6 H 0.150459 7 C -0.042707 8 C -0.339356 9 H 0.124222 10 H 0.137438 11 H 0.133971 12 C -0.042707 13 C -0.339356 14 H 0.124222 15 H 0.137438 16 H 0.133971 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013568 2 C -0.013568 7 C 0.081515 8 C -0.067948 12 C 0.081515 13 C -0.067948 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1606 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3538 YY= -37.5826 ZZ= -37.4572 XY= 0.4344 XZ= -1.8478 YZ= 1.5536 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2226 YY= 0.5486 ZZ= 0.6739 XY= 0.4344 XZ= -1.8478 YZ= 1.5536 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -791.9662 YYYY= -366.4303 ZZZZ= -95.4037 XXXY= -205.7441 XXXZ= -22.0115 YYYX= -201.9254 YYYZ= 6.6076 ZZZX= 2.8104 ZZZY= -2.0318 XXYY= -173.1984 XXZZ= -146.4487 YYZZ= -78.9129 XXYZ= -4.3650 YYXZ= 6.3531 ZZXY= -75.8697 N-N= 2.130977097269D+02 E-N=-9.683960972821D+02 KE= 2.325014299135D+02 Symmetry AG KE= 1.178149142286D+02 Symmetry AU KE= 1.146865156849D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.005072477 0.014551504 -0.002033836 2 6 0.005072477 -0.014551504 0.002033836 3 1 0.000009822 -0.005193468 0.006769238 4 1 0.004290770 -0.004901180 -0.005108095 5 1 -0.004290770 0.004901180 0.005108095 6 1 -0.000009822 0.005193468 -0.006769238 7 6 0.012525291 0.015664606 -0.003663761 8 6 -0.009229193 -0.004784851 0.005507167 9 1 0.003459058 -0.006189371 -0.007418274 10 1 -0.004665970 -0.008766645 -0.001560469 11 1 -0.003723814 0.005571191 0.007446718 12 6 -0.012525291 -0.015664606 0.003663761 13 6 0.009229193 0.004784851 -0.005507167 14 1 -0.003459058 0.006189371 0.007418274 15 1 0.004665970 0.008766645 0.001560469 16 1 0.003723814 -0.005571191 -0.007446718 ------------------------------------------------------------------- Cartesian Forces: Max 0.015664606 RMS 0.007198794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022410757 RMS 0.005335811 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12676 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27419 0.31460 0.31460 Eigenvalues --- 0.35331 0.35331 0.35424 0.35424 0.36369 Eigenvalues --- 0.36369 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62905 0.62905 RFO step: Lambda=-4.27192951D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02377393 RMS(Int)= 0.00008857 Iteration 2 RMS(Cart)= 0.00009154 RMS(Int)= 0.00001727 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001727 ClnCor: largest displacement from symmetrization is 2.60D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93427 0.00012 0.00000 0.00041 0.00041 2.93469 R2 2.05141 0.00849 0.00000 0.02375 0.02375 2.07516 R3 2.04992 0.00824 0.00000 0.02297 0.02297 2.07289 R4 2.85143 -0.00052 0.00000 -0.00163 -0.00163 2.84980 R5 2.04992 0.00824 0.00000 0.02297 0.02297 2.07289 R6 2.05141 0.00849 0.00000 0.02375 0.02375 2.07516 R7 2.85143 -0.00052 0.00000 -0.00163 -0.00163 2.84980 R8 2.48713 0.02241 0.00000 0.03539 0.03539 2.52251 R9 2.03509 0.01025 0.00000 0.02787 0.02787 2.06296 R10 2.02839 0.01005 0.00000 0.02699 0.02699 2.05539 R11 2.03079 0.01002 0.00000 0.02702 0.02702 2.05781 R12 2.48713 0.02241 0.00000 0.03539 0.03539 2.52251 R13 2.03509 0.01025 0.00000 0.02787 0.02787 2.06296 R14 2.02839 0.01005 0.00000 0.02699 0.02699 2.05539 R15 2.03079 0.01002 0.00000 0.02702 0.02702 2.05781 A1 1.89097 -0.00106 0.00000 -0.00492 -0.00494 1.88603 A2 1.90960 -0.00025 0.00000 0.00230 0.00227 1.91188 A3 1.94340 0.00304 0.00000 0.01632 0.01629 1.95969 A4 1.87998 -0.00007 0.00000 -0.00970 -0.00972 1.87026 A5 1.91938 -0.00057 0.00000 -0.00074 -0.00075 1.91864 A6 1.91918 -0.00118 0.00000 -0.00411 -0.00418 1.91501 A7 1.90960 -0.00025 0.00000 0.00230 0.00227 1.91188 A8 1.89097 -0.00106 0.00000 -0.00492 -0.00494 1.88603 A9 1.94340 0.00304 0.00000 0.01632 0.01629 1.95969 A10 1.87998 -0.00007 0.00000 -0.00970 -0.00972 1.87026 A11 1.91918 -0.00118 0.00000 -0.00411 -0.00418 1.91501 A12 1.91938 -0.00057 0.00000 -0.00074 -0.00075 1.91864 A13 2.17827 0.00161 0.00000 0.00716 0.00716 2.18544 A14 2.01597 -0.00051 0.00000 -0.00179 -0.00179 2.01418 A15 2.08880 -0.00110 0.00000 -0.00542 -0.00542 2.08339 A16 2.12699 0.00035 0.00000 0.00213 0.00213 2.12911 A17 2.12621 -0.00023 0.00000 -0.00141 -0.00141 2.12480 A18 2.02998 -0.00012 0.00000 -0.00071 -0.00071 2.02927 A19 2.17827 0.00161 0.00000 0.00716 0.00716 2.18544 A20 2.01597 -0.00051 0.00000 -0.00179 -0.00179 2.01418 A21 2.08880 -0.00110 0.00000 -0.00542 -0.00542 2.08339 A22 2.12699 0.00035 0.00000 0.00213 0.00213 2.12911 A23 2.12621 -0.00023 0.00000 -0.00141 -0.00141 2.12480 A24 2.02998 -0.00012 0.00000 -0.00071 -0.00071 2.02927 D1 1.09647 0.00083 0.00000 0.01312 0.01313 1.10960 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.02865 0.00049 0.00000 0.00601 0.00599 -1.02266 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.09647 -0.00083 0.00000 -0.01312 -0.01313 -1.10960 D6 1.01648 -0.00034 0.00000 -0.00711 -0.00714 1.00933 D7 -1.01648 0.00034 0.00000 0.00711 0.00714 -1.00933 D8 1.02865 -0.00049 0.00000 -0.00601 -0.00599 1.02266 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.00135 -0.00030 0.00000 -0.01201 -0.01199 -2.01334 D11 1.12207 -0.00036 0.00000 -0.01478 -0.01477 1.10730 D12 2.18560 -0.00056 0.00000 -0.01591 -0.01591 2.16969 D13 -0.97417 -0.00062 0.00000 -0.01868 -0.01868 -0.99285 D14 0.11820 0.00060 0.00000 -0.00105 -0.00106 0.11714 D15 -3.04157 0.00054 0.00000 -0.00382 -0.00383 -3.04540 D16 2.00135 0.00030 0.00000 0.01201 0.01199 2.01334 D17 -1.12207 0.00036 0.00000 0.01478 0.01477 -1.10730 D18 -0.11820 -0.00060 0.00000 0.00105 0.00106 -0.11714 D19 3.04157 -0.00054 0.00000 0.00382 0.00383 3.04540 D20 -2.18560 0.00056 0.00000 0.01591 0.01591 -2.16969 D21 0.97417 0.00062 0.00000 0.01868 0.01868 0.99285 D22 -3.12603 0.00009 0.00000 0.00319 0.00318 -3.12284 D23 0.01906 0.00009 0.00000 0.00314 0.00314 0.02220 D24 -0.00332 0.00004 0.00000 0.00035 0.00035 -0.00297 D25 -3.14141 0.00003 0.00000 0.00030 0.00030 -3.14111 D26 3.12603 -0.00009 0.00000 -0.00319 -0.00318 3.12284 D27 -0.01906 -0.00009 0.00000 -0.00314 -0.00314 -0.02220 D28 0.00332 -0.00004 0.00000 -0.00035 -0.00035 0.00297 D29 3.14141 -0.00003 0.00000 -0.00030 -0.00030 3.14111 Item Value Threshold Converged? Maximum Force 0.022411 0.000450 NO RMS Force 0.005336 0.000300 NO Maximum Displacement 0.075735 0.001800 NO RMS Displacement 0.023739 0.001200 NO Predicted change in Energy=-2.163178D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735000 -0.121468 0.218973 2 6 0 -0.735000 0.121468 -0.218973 3 1 0 0.721286 -0.711760 1.144849 4 1 0 1.249551 -0.722777 -0.540575 5 1 0 -1.249551 0.722777 0.540575 6 1 0 -0.721286 0.711760 -1.144849 7 6 0 -1.485596 -1.167346 -0.442093 8 6 0 -2.532548 -1.582370 0.274489 9 1 0 -1.105811 -1.796804 -1.249119 10 1 0 -3.025085 -2.532049 0.078201 11 1 0 -2.943079 -0.985531 1.087537 12 6 0 1.485596 1.167346 0.442093 13 6 0 2.532548 1.582370 -0.274489 14 1 0 1.105811 1.796804 1.249119 15 1 0 3.025085 2.532049 -0.078201 16 1 0 2.943079 0.985531 -1.087537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552970 0.000000 3 H 1.098126 2.162186 0.000000 4 H 1.096926 2.180509 1.766307 0.000000 5 H 2.180509 1.096926 2.511422 3.082859 0.000000 6 H 2.162186 1.098126 3.057800 2.511422 1.766307 7 C 2.542030 1.508051 2.756133 2.772790 2.143343 8 C 3.579691 2.525420 3.478926 3.963268 2.651525 9 H 2.889746 2.208726 3.201045 2.683896 3.093858 10 H 4.468664 3.517663 4.299591 4.682826 3.736336 11 H 3.876761 2.794285 3.675025 4.505323 2.466885 12 C 1.508051 2.542030 2.146876 2.143343 2.772790 13 C 2.525420 3.579691 3.249341 2.651525 3.963268 14 H 2.208726 2.889746 2.540005 3.093858 2.683896 15 H 3.517663 4.468664 4.162407 3.736336 4.682826 16 H 2.794285 3.876761 3.577808 2.466885 4.505323 6 7 8 9 10 6 H 0.000000 7 C 2.146876 0.000000 8 C 3.249341 1.334857 0.000000 9 H 2.540005 1.091671 2.098319 0.000000 10 H 4.162407 2.122062 1.087664 2.446626 0.000000 11 H 3.577808 2.120632 1.088944 3.081182 1.848568 12 C 2.756133 3.880792 4.871807 4.285064 5.845013 13 C 3.478926 4.871807 5.997678 5.060274 6.923880 14 H 3.201045 4.285064 5.060274 4.903721 6.097074 15 H 4.299591 5.845013 6.923880 6.097074 7.891394 16 H 3.675025 4.966351 6.199332 4.915385 7.025048 11 12 13 14 15 11 H 0.000000 12 C 4.966351 0.000000 13 C 6.199332 1.334857 0.000000 14 H 4.915385 1.091671 2.098319 0.000000 15 H 7.025048 2.122062 1.087664 2.446626 0.000000 16 H 6.577454 2.120632 1.088944 3.081182 1.848568 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735000 -0.121468 0.218973 2 6 0 -0.735000 0.121468 -0.218973 3 1 0 0.721286 -0.711760 1.144849 4 1 0 1.249551 -0.722777 -0.540575 5 1 0 -1.249551 0.722777 0.540575 6 1 0 -0.721286 0.711760 -1.144849 7 6 0 -1.485596 -1.167346 -0.442093 8 6 0 -2.532548 -1.582370 0.274489 9 1 0 -1.105811 -1.796804 -1.249119 10 1 0 -3.025085 -2.532049 0.078201 11 1 0 -2.943079 -0.985531 1.087537 12 6 0 1.485596 1.167346 0.442093 13 6 0 2.532548 1.582370 -0.274489 14 1 0 1.105811 1.796804 1.249119 15 1 0 3.025085 2.532049 -0.078201 16 1 0 2.943079 0.985531 -1.087537 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8676019 1.3406737 1.3225546 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4143245821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611608857 A.U. after 11 cycles Convg = 0.4662D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000951994 0.003394837 -0.000702896 2 6 0.000951994 -0.003394837 0.000702896 3 1 0.000451308 -0.000608186 0.000314878 4 1 0.000146282 -0.000587851 -0.000069610 5 1 -0.000146282 0.000587851 0.000069610 6 1 -0.000451308 0.000608186 -0.000314878 7 6 0.000012390 0.001735579 0.001109337 8 6 0.000705524 -0.000083087 -0.000886553 9 1 -0.000404684 -0.000602776 0.000259929 10 1 0.000328751 0.000465919 -0.000237369 11 1 0.000379911 0.000054565 -0.000249117 12 6 -0.000012390 -0.001735579 -0.001109337 13 6 -0.000705524 0.000083087 0.000886553 14 1 0.000404684 0.000602776 -0.000259929 15 1 -0.000328751 -0.000465919 0.000237369 16 1 -0.000379911 -0.000054565 0.000249117 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394837 RMS 0.000928462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001982508 RMS 0.000583103 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.07D-03 DEPred=-2.16D-03 R= 9.55D-01 SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.3781D-01 Trust test= 9.55D-01 RLast= 1.13D-01 DXMaxT set to 3.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05359 0.05417 0.09243 0.09253 Eigenvalues --- 0.12787 0.12805 0.15913 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21835 0.21956 Eigenvalues --- 0.22001 0.22004 0.27326 0.30860 0.31460 Eigenvalues --- 0.34860 0.35331 0.35393 0.35424 0.36369 Eigenvalues --- 0.36371 0.36649 0.36700 0.36806 0.37728 Eigenvalues --- 0.62905 0.67126 RFO step: Lambda=-9.96027399D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01820. Iteration 1 RMS(Cart)= 0.00894223 RMS(Int)= 0.00003469 Iteration 2 RMS(Cart)= 0.00004762 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000288 ClnCor: largest displacement from symmetrization is 1.84D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93469 -0.00153 -0.00001 -0.00547 -0.00548 2.92921 R2 2.07516 0.00059 -0.00043 0.00254 0.00211 2.07726 R3 2.07289 0.00044 -0.00042 0.00211 0.00169 2.07458 R4 2.84980 -0.00185 0.00003 -0.00583 -0.00580 2.84401 R5 2.07289 0.00044 -0.00042 0.00211 0.00169 2.07458 R6 2.07516 0.00059 -0.00043 0.00254 0.00211 2.07726 R7 2.84980 -0.00185 0.00003 -0.00583 -0.00580 2.84401 R8 2.52251 -0.00198 -0.00064 -0.00172 -0.00237 2.52015 R9 2.06296 0.00001 -0.00051 0.00111 0.00061 2.06356 R10 2.05539 -0.00051 -0.00049 -0.00032 -0.00082 2.05457 R11 2.05781 -0.00030 -0.00049 0.00024 -0.00026 2.05755 R12 2.52251 -0.00198 -0.00064 -0.00172 -0.00237 2.52015 R13 2.06296 0.00001 -0.00051 0.00111 0.00061 2.06356 R14 2.05539 -0.00051 -0.00049 -0.00032 -0.00082 2.05457 R15 2.05781 -0.00030 -0.00049 0.00024 -0.00026 2.05755 A1 1.88603 0.00013 0.00009 0.00120 0.00129 1.88732 A2 1.91188 -0.00010 -0.00004 0.00031 0.00026 1.91214 A3 1.95969 0.00036 -0.00030 0.00340 0.00310 1.96279 A4 1.87026 -0.00024 0.00018 -0.00544 -0.00526 1.86500 A5 1.91864 -0.00022 0.00001 -0.00117 -0.00116 1.91748 A6 1.91501 0.00003 0.00008 0.00126 0.00134 1.91635 A7 1.91188 -0.00010 -0.00004 0.00031 0.00026 1.91214 A8 1.88603 0.00013 0.00009 0.00120 0.00129 1.88732 A9 1.95969 0.00036 -0.00030 0.00340 0.00310 1.96279 A10 1.87026 -0.00024 0.00018 -0.00544 -0.00526 1.86500 A11 1.91501 0.00003 0.00008 0.00126 0.00134 1.91635 A12 1.91864 -0.00022 0.00001 -0.00117 -0.00116 1.91748 A13 2.18544 0.00001 -0.00013 0.00031 0.00018 2.18562 A14 2.01418 0.00076 0.00003 0.00464 0.00467 2.01885 A15 2.08339 -0.00077 0.00010 -0.00490 -0.00480 2.07859 A16 2.12911 -0.00019 -0.00004 -0.00107 -0.00111 2.12801 A17 2.12480 -0.00026 0.00003 -0.00163 -0.00161 2.12319 A18 2.02927 0.00044 0.00001 0.00269 0.00270 2.03197 A19 2.18544 0.00001 -0.00013 0.00031 0.00018 2.18562 A20 2.01418 0.00076 0.00003 0.00464 0.00467 2.01885 A21 2.08339 -0.00077 0.00010 -0.00490 -0.00480 2.07859 A22 2.12911 -0.00019 -0.00004 -0.00107 -0.00111 2.12801 A23 2.12480 -0.00026 0.00003 -0.00163 -0.00161 2.12319 A24 2.02927 0.00044 0.00001 0.00269 0.00270 2.03197 D1 1.10960 0.00027 -0.00024 0.00564 0.00540 1.11500 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.02266 0.00005 -0.00011 0.00151 0.00140 -1.02126 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.10960 -0.00027 0.00024 -0.00564 -0.00540 -1.11500 D6 1.00933 -0.00022 0.00013 -0.00413 -0.00400 1.00533 D7 -1.00933 0.00022 -0.00013 0.00413 0.00400 -1.00533 D8 1.02266 -0.00005 0.00011 -0.00151 -0.00140 1.02126 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.01334 -0.00010 0.00022 -0.01784 -0.01763 -2.03097 D11 1.10730 -0.00004 0.00027 -0.01454 -0.01427 1.09303 D12 2.16969 -0.00035 0.00029 -0.02081 -0.02052 2.14917 D13 -0.99285 -0.00030 0.00034 -0.01750 -0.01716 -1.01001 D14 0.11714 0.00005 0.00002 -0.01424 -0.01422 0.10292 D15 -3.04540 0.00011 0.00007 -0.01093 -0.01086 -3.05626 D16 2.01334 0.00010 -0.00022 0.01784 0.01763 2.03097 D17 -1.10730 0.00004 -0.00027 0.01454 0.01427 -1.09303 D18 -0.11714 -0.00005 -0.00002 0.01424 0.01422 -0.10292 D19 3.04540 -0.00011 -0.00007 0.01093 0.01086 3.05626 D20 -2.16969 0.00035 -0.00029 0.02081 0.02052 -2.14917 D21 0.99285 0.00030 -0.00034 0.01750 0.01716 1.01001 D22 -3.12284 -0.00018 -0.00006 -0.00597 -0.00602 -3.12887 D23 0.02220 -0.00009 -0.00006 -0.00319 -0.00325 0.01895 D24 -0.00297 -0.00010 -0.00001 -0.00244 -0.00245 -0.00542 D25 -3.14111 -0.00001 -0.00001 0.00034 0.00033 -3.14078 D26 3.12284 0.00018 0.00006 0.00597 0.00602 3.12887 D27 -0.02220 0.00009 0.00006 0.00319 0.00325 -0.01895 D28 0.00297 0.00010 0.00001 0.00244 0.00245 0.00542 D29 3.14111 0.00001 0.00001 -0.00034 -0.00033 3.14078 Item Value Threshold Converged? Maximum Force 0.001983 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.022352 0.001800 NO RMS Displacement 0.008943 0.001200 NO Predicted change in Energy=-5.140864D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735765 -0.117732 0.213233 2 6 0 -0.735765 0.117732 -0.213233 3 1 0 0.733115 -0.712966 1.137365 4 1 0 1.248180 -0.717490 -0.550264 5 1 0 -1.248180 0.717490 0.550264 6 1 0 -0.733115 0.712966 -1.137365 7 6 0 -1.482753 -1.169603 -0.436289 8 6 0 -2.534617 -1.581373 0.272603 9 1 0 -1.101685 -1.804735 -1.238685 10 1 0 -3.027660 -2.529388 0.071979 11 1 0 -2.949050 -0.981248 1.081059 12 6 0 1.482753 1.169603 0.436289 13 6 0 2.534617 1.581373 -0.272603 14 1 0 1.101685 1.804735 1.238685 15 1 0 3.027660 2.529388 -0.071979 16 1 0 2.949050 0.981248 -1.081059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550070 0.000000 3 H 1.099241 2.161430 0.000000 4 H 1.097819 2.178812 1.764485 0.000000 5 H 2.178812 1.097819 2.513249 3.082555 0.000000 6 H 2.161430 1.099241 3.059005 2.513249 1.764485 7 C 2.539711 1.504984 2.755898 2.770450 2.142296 8 C 3.583458 2.521679 3.489988 3.966480 2.648921 9 H 2.886220 2.209373 3.194380 2.679159 3.095710 10 H 4.472070 3.513029 4.310204 4.685400 3.733298 11 H 3.882866 2.789549 3.692355 4.510824 2.461790 12 C 1.504984 2.539711 2.144186 2.142296 2.770450 13 C 2.521679 3.583458 3.239971 2.648921 3.966480 14 H 2.209373 2.886220 2.546553 3.095710 2.679159 15 H 3.513029 4.472070 4.152145 3.733298 4.685400 16 H 2.789549 3.882866 3.564006 2.461790 4.510824 6 7 8 9 10 6 H 0.000000 7 C 2.144186 0.000000 8 C 3.239971 1.333604 0.000000 9 H 2.546553 1.091991 2.094559 0.000000 10 H 4.152145 2.119926 1.087232 2.439742 0.000000 11 H 3.564006 2.118455 1.088809 3.077678 1.849637 12 C 2.755898 3.876532 4.871748 4.281535 5.844577 13 C 3.489988 4.871748 5.999779 5.061792 6.925028 14 H 3.194380 4.281535 5.061792 4.901069 6.098960 15 H 4.310204 5.844577 6.925028 6.098960 7.891694 16 H 3.692355 4.968176 6.202422 4.918842 7.026744 11 12 13 14 15 11 H 0.000000 12 C 4.968176 0.000000 13 C 6.202422 1.333604 0.000000 14 H 4.918842 1.091991 2.094559 0.000000 15 H 7.026744 2.119926 1.087232 2.439742 0.000000 16 H 6.581317 2.118455 1.088809 3.077678 1.849637 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735765 -0.117732 0.213233 2 6 0 -0.735765 0.117732 -0.213233 3 1 0 0.733115 -0.712966 1.137365 4 1 0 1.248180 -0.717490 -0.550264 5 1 0 -1.248180 0.717490 0.550264 6 1 0 -0.733115 0.712966 -1.137365 7 6 0 -1.482753 -1.169603 -0.436289 8 6 0 -2.534617 -1.581373 0.272603 9 1 0 -1.101685 -1.804735 -1.238685 10 1 0 -3.027660 -2.529388 0.071979 11 1 0 -2.949050 -0.981248 1.081059 12 6 0 1.482753 1.169603 0.436289 13 6 0 2.534617 1.581373 -0.272603 14 1 0 1.101685 1.804735 1.238685 15 1 0 3.027660 2.529388 -0.071979 16 1 0 2.949050 0.981248 -1.081059 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0104593 1.3408547 1.3219724 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5647765681 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611677052 A.U. after 9 cycles Convg = 0.9776D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000489697 0.000975217 -0.000226721 2 6 0.000489697 -0.000975217 0.000226721 3 1 0.000186294 -0.000192353 -0.000000245 4 1 0.000017162 -0.000064698 0.000080786 5 1 -0.000017162 0.000064698 -0.000080786 6 1 -0.000186294 0.000192353 0.000000245 7 6 0.000058744 0.000435159 0.000101451 8 6 -0.000261491 -0.000105381 -0.000125111 9 1 -0.000066558 -0.000105708 0.000229825 10 1 0.000138228 0.000217899 -0.000028124 11 1 0.000148783 -0.000096126 -0.000115509 12 6 -0.000058744 -0.000435159 -0.000101451 13 6 0.000261491 0.000105381 0.000125111 14 1 0.000066558 0.000105708 -0.000229825 15 1 -0.000138228 -0.000217899 0.000028124 16 1 -0.000148783 0.000096126 0.000115509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000975217 RMS 0.000274145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000405595 RMS 0.000142409 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.82D-05 DEPred=-5.14D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 6.02D-02 DXNew= 5.6813D-01 1.8055D-01 Trust test= 1.33D+00 RLast= 6.02D-02 DXMaxT set to 3.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00469 0.00648 0.01703 0.01707 Eigenvalues --- 0.03147 0.03198 0.03198 0.03220 0.04058 Eigenvalues --- 0.04059 0.04995 0.05405 0.09172 0.09292 Eigenvalues --- 0.12814 0.12880 0.15571 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.21285 0.21947 Eigenvalues --- 0.22000 0.22032 0.27188 0.31460 0.31878 Eigenvalues --- 0.35054 0.35331 0.35424 0.35478 0.36369 Eigenvalues --- 0.36432 0.36649 0.36714 0.36806 0.37337 Eigenvalues --- 0.62905 0.68152 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.79513957D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51437 -0.51437 Iteration 1 RMS(Cart)= 0.01173282 RMS(Int)= 0.00004883 Iteration 2 RMS(Cart)= 0.00006899 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 ClnCor: largest displacement from symmetrization is 4.37D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92921 -0.00041 -0.00282 -0.00028 -0.00310 2.92611 R2 2.07726 0.00010 0.00108 -0.00004 0.00105 2.07831 R3 2.07458 -0.00001 0.00087 -0.00038 0.00048 2.07506 R4 2.84401 -0.00031 -0.00298 0.00056 -0.00242 2.84158 R5 2.07458 -0.00001 0.00087 -0.00038 0.00048 2.07506 R6 2.07726 0.00010 0.00108 -0.00004 0.00105 2.07831 R7 2.84401 -0.00031 -0.00298 0.00056 -0.00242 2.84158 R8 2.52015 -0.00017 -0.00122 0.00086 -0.00035 2.51979 R9 2.06356 -0.00013 0.00031 -0.00044 -0.00013 2.06344 R10 2.05457 -0.00025 -0.00042 -0.00041 -0.00083 2.05374 R11 2.05755 -0.00020 -0.00013 -0.00041 -0.00054 2.05701 R12 2.52015 -0.00017 -0.00122 0.00086 -0.00035 2.51979 R13 2.06356 -0.00013 0.00031 -0.00044 -0.00013 2.06344 R14 2.05457 -0.00025 -0.00042 -0.00041 -0.00083 2.05374 R15 2.05755 -0.00020 -0.00013 -0.00041 -0.00054 2.05701 A1 1.88732 -0.00003 0.00066 -0.00014 0.00052 1.88784 A2 1.91214 -0.00003 0.00014 0.00040 0.00054 1.91268 A3 1.96279 0.00033 0.00160 0.00215 0.00374 1.96653 A4 1.86500 -0.00006 -0.00271 -0.00134 -0.00405 1.86095 A5 1.91748 -0.00011 -0.00059 -0.00015 -0.00075 1.91673 A6 1.91635 -0.00011 0.00069 -0.00108 -0.00040 1.91595 A7 1.91214 -0.00003 0.00014 0.00040 0.00054 1.91268 A8 1.88732 -0.00003 0.00066 -0.00014 0.00052 1.88784 A9 1.96279 0.00033 0.00160 0.00215 0.00374 1.96653 A10 1.86500 -0.00006 -0.00271 -0.00134 -0.00405 1.86095 A11 1.91635 -0.00011 0.00069 -0.00108 -0.00040 1.91595 A12 1.91748 -0.00011 -0.00059 -0.00015 -0.00075 1.91673 A13 2.18562 0.00015 0.00009 0.00109 0.00118 2.18680 A14 2.01885 0.00009 0.00240 -0.00065 0.00175 2.02060 A15 2.07859 -0.00024 -0.00247 -0.00044 -0.00291 2.07568 A16 2.12801 -0.00006 -0.00057 -0.00019 -0.00076 2.12725 A17 2.12319 -0.00002 -0.00083 0.00036 -0.00047 2.12272 A18 2.03197 0.00009 0.00139 -0.00015 0.00124 2.03321 A19 2.18562 0.00015 0.00009 0.00109 0.00118 2.18680 A20 2.01885 0.00009 0.00240 -0.00065 0.00175 2.02060 A21 2.07859 -0.00024 -0.00247 -0.00044 -0.00291 2.07568 A22 2.12801 -0.00006 -0.00057 -0.00019 -0.00076 2.12725 A23 2.12319 -0.00002 -0.00083 0.00036 -0.00047 2.12272 A24 2.03197 0.00009 0.00139 -0.00015 0.00124 2.03321 D1 1.11500 0.00011 0.00278 0.00146 0.00424 1.11925 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.02126 0.00005 0.00072 0.00108 0.00180 -1.01946 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11500 -0.00011 -0.00278 -0.00146 -0.00424 -1.11925 D6 1.00533 -0.00006 -0.00206 -0.00038 -0.00244 1.00289 D7 -1.00533 0.00006 0.00206 0.00038 0.00244 -1.00289 D8 1.02126 -0.00005 -0.00072 -0.00108 -0.00180 1.01946 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.03097 -0.00009 -0.00907 -0.01302 -0.02210 -2.05307 D11 1.09303 -0.00007 -0.00734 -0.01271 -0.02005 1.07298 D12 2.14917 -0.00019 -0.01056 -0.01416 -0.02472 2.12445 D13 -1.01001 -0.00018 -0.00883 -0.01385 -0.02267 -1.03268 D14 0.10292 0.00002 -0.00732 -0.01180 -0.01912 0.08380 D15 -3.05626 0.00003 -0.00559 -0.01149 -0.01707 -3.07334 D16 2.03097 0.00009 0.00907 0.01302 0.02210 2.05307 D17 -1.09303 0.00007 0.00734 0.01271 0.02005 -1.07298 D18 -0.10292 -0.00002 0.00732 0.01180 0.01912 -0.08380 D19 3.05626 -0.00003 0.00559 0.01149 0.01707 3.07334 D20 -2.14917 0.00019 0.01056 0.01416 0.02472 -2.12445 D21 1.01001 0.00018 0.00883 0.01385 0.02267 1.03268 D22 -3.12887 -0.00004 -0.00310 0.00003 -0.00307 -3.13193 D23 0.01895 -0.00007 -0.00167 -0.00234 -0.00400 0.01495 D24 -0.00542 -0.00002 -0.00126 0.00035 -0.00092 -0.00633 D25 -3.14078 -0.00005 0.00017 -0.00202 -0.00185 3.14055 D26 3.12887 0.00004 0.00310 -0.00003 0.00307 3.13193 D27 -0.01895 0.00007 0.00167 0.00234 0.00400 -0.01495 D28 0.00542 0.00002 0.00126 -0.00035 0.00092 0.00633 D29 3.14078 0.00005 -0.00017 0.00202 0.00185 -3.14055 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.026396 0.001800 NO RMS Displacement 0.011725 0.001200 NO Predicted change in Energy=-1.714081D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737500 -0.113865 0.206248 2 6 0 -0.737500 0.113865 -0.206248 3 1 0 0.747083 -0.714731 1.127343 4 1 0 1.247051 -0.709521 -0.562727 5 1 0 -1.247051 0.709521 0.562727 6 1 0 -0.747083 0.714731 -1.127343 7 6 0 -1.482343 -1.173209 -0.429327 8 6 0 -2.541673 -1.581471 0.270062 9 1 0 -1.096014 -1.813550 -1.224948 10 1 0 -3.033372 -2.529065 0.066550 11 1 0 -2.962239 -0.978757 1.073022 12 6 0 1.482343 1.173209 0.429327 13 6 0 2.541673 1.581471 -0.270062 14 1 0 1.096014 1.813550 1.224948 15 1 0 3.033372 2.529065 -0.066550 16 1 0 2.962239 0.978757 -1.073022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548432 0.000000 3 H 1.099794 2.160792 0.000000 4 H 1.098075 2.177955 1.762479 0.000000 5 H 2.177955 1.098075 2.514727 3.082348 0.000000 6 H 2.160792 1.099794 3.059330 2.514727 1.762479 7 C 2.540447 1.503701 2.757493 2.771714 2.141076 8 C 3.593176 2.521126 3.507433 3.975961 2.647705 9 H 2.880803 2.209347 3.183973 2.673457 3.095881 10 H 4.480199 3.511486 4.325382 4.693480 3.731699 11 H 3.897102 2.789232 3.719103 4.523967 2.460194 12 C 1.503701 2.540447 2.142931 2.141076 2.771714 13 C 2.521126 3.593176 3.232002 2.647705 3.975961 14 H 2.209347 2.880803 2.554111 3.095881 2.673457 15 H 3.511486 4.480199 4.144239 3.731699 4.693480 16 H 2.789232 3.897102 3.551961 2.460194 4.523967 6 7 8 9 10 6 H 0.000000 7 C 2.142931 0.000000 8 C 3.232002 1.333417 0.000000 9 H 2.554111 1.091925 2.092569 0.000000 10 H 4.144239 2.118946 1.086794 2.435834 0.000000 11 H 3.551961 2.117771 1.088524 3.075767 1.849730 12 C 2.757493 3.877156 4.879174 4.278468 5.850652 13 C 3.507433 4.879174 6.011351 5.066630 6.934764 14 H 3.183973 4.278468 5.066630 4.895185 6.103444 15 H 4.325382 5.850652 6.934764 6.103444 7.899860 16 H 3.719103 4.979921 6.217048 4.928436 7.039233 11 12 13 14 15 11 H 0.000000 12 C 4.979921 0.000000 13 C 6.217048 1.333417 0.000000 14 H 4.928436 1.091925 2.092569 0.000000 15 H 7.039233 2.118946 1.086794 2.435834 0.000000 16 H 6.598242 2.117771 1.088524 3.075767 1.849730 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737500 -0.113865 0.206248 2 6 0 -0.737500 0.113865 -0.206248 3 1 0 0.747083 -0.714731 1.127343 4 1 0 1.247051 -0.709521 -0.562727 5 1 0 -1.247051 0.709521 0.562727 6 1 0 -0.747083 0.714731 -1.127343 7 6 0 -1.482343 -1.173209 -0.429327 8 6 0 -2.541673 -1.581471 0.270062 9 1 0 -1.096014 -1.813550 -1.224948 10 1 0 -3.033372 -2.529065 0.066550 11 1 0 -2.962239 -0.978757 1.073022 12 6 0 1.482343 1.173209 0.429327 13 6 0 2.541673 1.581471 -0.270062 14 1 0 1.096014 1.813550 1.224948 15 1 0 3.033372 2.529065 -0.066550 16 1 0 2.962239 0.978757 -1.073022 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1794427 1.3372790 1.3175460 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5437645013 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611697203 A.U. after 9 cycles Convg = 0.3833D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000090159 -0.000474548 0.000009665 2 6 0.000090159 0.000474548 -0.000009665 3 1 0.000034470 0.000073284 -0.000028234 4 1 -0.000038113 0.000100253 0.000001521 5 1 0.000038113 -0.000100253 -0.000001521 6 1 -0.000034470 -0.000073284 0.000028234 7 6 -0.000016126 -0.000346994 -0.000089779 8 6 -0.000114359 0.000111482 0.000070237 9 1 0.000098843 0.000064206 0.000040118 10 1 -0.000039477 -0.000008978 -0.000008784 11 1 -0.000028950 -0.000041821 0.000016138 12 6 0.000016126 0.000346994 0.000089779 13 6 0.000114359 -0.000111482 -0.000070237 14 1 -0.000098843 -0.000064206 -0.000040118 15 1 0.000039477 0.000008978 0.000008784 16 1 0.000028950 0.000041821 -0.000016138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474548 RMS 0.000134088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000237585 RMS 0.000065593 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 1 2 3 4 DE= -2.02D-05 DEPred=-1.71D-05 R= 1.18D+00 SS= 1.41D+00 RLast= 7.47D-02 DXNew= 5.6813D-01 2.2408D-01 Trust test= 1.18D+00 RLast= 7.47D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00319 0.00648 0.01692 0.01704 Eigenvalues --- 0.03129 0.03198 0.03198 0.03222 0.04027 Eigenvalues --- 0.04030 0.05393 0.05433 0.09191 0.09335 Eigenvalues --- 0.12842 0.12906 0.15946 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16895 0.21798 0.21943 Eigenvalues --- 0.22000 0.22041 0.27226 0.31460 0.33716 Eigenvalues --- 0.35287 0.35331 0.35424 0.35825 0.36369 Eigenvalues --- 0.36529 0.36649 0.36758 0.36806 0.37477 Eigenvalues --- 0.62905 0.69616 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.41032388D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37068 -0.50027 0.12959 Iteration 1 RMS(Cart)= 0.00626124 RMS(Int)= 0.00001312 Iteration 2 RMS(Cart)= 0.00001934 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 ClnCor: largest displacement from symmetrization is 6.43D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92611 0.00000 -0.00044 -0.00035 -0.00079 2.92532 R2 2.07831 -0.00006 0.00011 -0.00003 0.00008 2.07839 R3 2.07506 -0.00007 -0.00004 0.00000 -0.00003 2.07503 R4 2.84158 0.00024 -0.00015 0.00037 0.00023 2.84181 R5 2.07506 -0.00007 -0.00004 0.00000 -0.00003 2.07503 R6 2.07831 -0.00006 0.00011 -0.00003 0.00008 2.07839 R7 2.84158 0.00024 -0.00015 0.00037 0.00023 2.84181 R8 2.51979 0.00017 0.00018 -0.00005 0.00013 2.51992 R9 2.06344 -0.00003 -0.00013 0.00009 -0.00004 2.06340 R10 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R11 2.05701 0.00000 -0.00017 0.00012 -0.00005 2.05696 R12 2.51979 0.00017 0.00018 -0.00005 0.00013 2.51992 R13 2.06344 -0.00003 -0.00013 0.00009 -0.00004 2.06340 R14 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R15 2.05701 0.00000 -0.00017 0.00012 -0.00005 2.05696 A1 1.88784 0.00003 0.00003 0.00041 0.00044 1.88828 A2 1.91268 0.00002 0.00016 0.00011 0.00027 1.91295 A3 1.96653 -0.00004 0.00098 -0.00079 0.00020 1.96673 A4 1.86095 0.00002 -0.00082 0.00070 -0.00012 1.86083 A5 1.91673 -0.00002 -0.00013 -0.00046 -0.00059 1.91614 A6 1.91595 -0.00001 -0.00032 0.00010 -0.00022 1.91573 A7 1.91268 0.00002 0.00016 0.00011 0.00027 1.91295 A8 1.88784 0.00003 0.00003 0.00041 0.00044 1.88828 A9 1.96653 -0.00004 0.00098 -0.00079 0.00020 1.96673 A10 1.86095 0.00002 -0.00082 0.00070 -0.00012 1.86083 A11 1.91595 -0.00001 -0.00032 0.00010 -0.00022 1.91573 A12 1.91673 -0.00002 -0.00013 -0.00046 -0.00059 1.91614 A13 2.18680 0.00000 0.00041 -0.00031 0.00011 2.18691 A14 2.02060 -0.00011 0.00004 -0.00035 -0.00031 2.02030 A15 2.07568 0.00011 -0.00046 0.00068 0.00023 2.07591 A16 2.12725 -0.00002 -0.00014 -0.00017 -0.00031 2.12693 A17 2.12272 0.00006 0.00003 0.00030 0.00033 2.12305 A18 2.03321 -0.00005 0.00011 -0.00013 -0.00002 2.03319 A19 2.18680 0.00000 0.00041 -0.00031 0.00011 2.18691 A20 2.02060 -0.00011 0.00004 -0.00035 -0.00031 2.02030 A21 2.07568 0.00011 -0.00046 0.00068 0.00023 2.07591 A22 2.12725 -0.00002 -0.00014 -0.00017 -0.00031 2.12693 A23 2.12272 0.00006 0.00003 0.00030 0.00033 2.12305 A24 2.03321 -0.00005 0.00011 -0.00013 -0.00002 2.03319 D1 1.11925 -0.00005 0.00087 -0.00112 -0.00025 1.11899 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.01946 -0.00003 0.00049 -0.00079 -0.00031 -1.01977 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11925 0.00005 -0.00087 0.00112 0.00025 -1.11899 D6 1.00289 0.00002 -0.00039 0.00033 -0.00006 1.00283 D7 -1.00289 -0.00002 0.00039 -0.00033 0.00006 -1.00283 D8 1.01946 0.00003 -0.00049 0.00079 0.00031 1.01977 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.05307 -0.00005 -0.00591 -0.00639 -0.01230 -2.06537 D11 1.07298 -0.00002 -0.00558 -0.00444 -0.01002 1.06296 D12 2.12445 -0.00004 -0.00650 -0.00608 -0.01258 2.11187 D13 -1.03268 -0.00002 -0.00618 -0.00412 -0.01030 -1.04298 D14 0.08380 -0.00006 -0.00524 -0.00672 -0.01197 0.07183 D15 -3.07334 -0.00003 -0.00492 -0.00476 -0.00969 -3.08302 D16 2.05307 0.00005 0.00591 0.00639 0.01230 2.06537 D17 -1.07298 0.00002 0.00558 0.00444 0.01002 -1.06296 D18 -0.08380 0.00006 0.00524 0.00672 0.01197 -0.07183 D19 3.07334 0.00003 0.00492 0.00476 0.00969 3.08302 D20 -2.12445 0.00004 0.00650 0.00608 0.01258 -2.11187 D21 1.03268 0.00002 0.00618 0.00412 0.01030 1.04298 D22 -3.13193 -0.00003 -0.00036 -0.00236 -0.00272 -3.13465 D23 0.01495 -0.00003 -0.00106 -0.00115 -0.00222 0.01273 D24 -0.00633 -0.00001 -0.00002 -0.00035 -0.00037 -0.00670 D25 3.14055 0.00000 -0.00073 0.00085 0.00013 3.14068 D26 3.13193 0.00003 0.00036 0.00236 0.00272 3.13465 D27 -0.01495 0.00003 0.00106 0.00115 0.00222 -0.01273 D28 0.00633 0.00001 0.00002 0.00035 0.00037 0.00670 D29 -3.14055 0.00000 0.00073 -0.00085 -0.00013 -3.14068 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.014269 0.001800 NO RMS Displacement 0.006259 0.001200 NO Predicted change in Energy=-2.552305D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738488 -0.112688 0.202539 2 6 0 -0.738488 0.112688 -0.202539 3 1 0 0.754099 -0.715511 1.122323 4 1 0 1.246067 -0.705360 -0.570011 5 1 0 -1.246067 0.705360 0.570011 6 1 0 -0.754099 0.715511 -1.122323 7 6 0 -1.481789 -1.175450 -0.425436 8 6 0 -2.545241 -1.581574 0.269055 9 1 0 -1.091695 -1.817299 -1.217972 10 1 0 -3.036732 -2.528943 0.064049 11 1 0 -2.969789 -0.977345 1.068739 12 6 0 1.481789 1.175450 0.425436 13 6 0 2.545241 1.581574 -0.269055 14 1 0 1.091695 1.817299 1.217972 15 1 0 3.036732 2.528943 -0.064049 16 1 0 2.969789 0.977345 -1.068739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548012 0.000000 3 H 1.099837 2.160784 0.000000 4 H 1.098057 2.177774 1.762422 0.000000 5 H 2.177774 1.098057 2.514873 3.082290 0.000000 6 H 2.160784 1.099837 3.059562 2.514873 1.762422 7 C 2.540363 1.503821 2.757952 2.771838 2.141010 8 C 3.597906 2.521365 3.516217 3.980679 2.647356 9 H 2.876302 2.209233 3.177715 2.668594 3.095888 10 H 4.484390 3.511582 4.333461 4.697857 3.731379 11 H 3.905030 2.789807 3.733467 4.531327 2.459968 12 C 1.503821 2.540363 2.142642 2.141010 2.771838 13 C 2.521365 3.597906 3.228114 2.647356 3.980679 14 H 2.209233 2.876302 2.556999 3.095888 2.668594 15 H 3.511582 4.484390 4.140576 3.731379 4.697857 16 H 2.789807 3.905030 3.546237 2.459968 4.531327 6 7 8 9 10 6 H 0.000000 7 C 2.142642 0.000000 8 C 3.228114 1.333486 0.000000 9 H 2.556999 1.091905 2.092752 0.000000 10 H 4.140576 2.118818 1.086784 2.435813 0.000000 11 H 3.546237 2.118007 1.088498 3.076005 1.849687 12 C 2.757952 3.877306 4.882889 4.275529 5.854072 13 C 3.516217 4.882889 6.017315 5.067552 6.940154 14 H 3.177715 4.275529 5.067552 4.889919 6.104528 15 H 4.333461 5.854072 6.940154 6.104528 7.904782 16 H 3.733467 4.986473 6.225217 4.932338 7.046671 11 12 13 14 15 11 H 0.000000 12 C 4.986473 0.000000 13 C 6.225217 1.333486 0.000000 14 H 4.932338 1.091905 2.092752 0.000000 15 H 7.046671 2.118818 1.086784 2.435813 0.000000 16 H 6.608194 2.118007 1.088498 3.076005 1.849687 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738488 -0.112688 0.202539 2 6 0 -0.738488 0.112688 -0.202539 3 1 0 0.754099 -0.715511 1.122323 4 1 0 1.246067 -0.705360 -0.570011 5 1 0 -1.246067 0.705360 0.570011 6 1 0 -0.754099 0.715511 -1.122323 7 6 0 -1.481789 -1.175450 -0.425436 8 6 0 -2.545241 -1.581574 0.269055 9 1 0 -1.091695 -1.817299 -1.217972 10 1 0 -3.036732 -2.528943 0.064049 11 1 0 -2.969789 -0.977345 1.068739 12 6 0 1.481789 1.175450 0.425436 13 6 0 2.545241 1.581574 -0.269055 14 1 0 1.091695 1.817299 1.217972 15 1 0 3.036732 2.528943 -0.064049 16 1 0 2.969789 0.977345 -1.068739 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2552161 1.3355052 1.3152729 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5097017339 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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=19759383. SCF Done: E(RB3LYP) = -234.611701046 A.U. after 8 cycles Convg = 0.5171D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000006924 -0.000351743 0.000015062 2 6 -0.000006924 0.000351743 -0.000015062 3 1 -0.000002558 0.000068670 -0.000019787 4 1 -0.000027529 0.000072527 0.000006289 5 1 0.000027529 -0.000072527 -0.000006289 6 1 0.000002558 -0.000068670 0.000019787 7 6 -0.000124886 -0.000236989 -0.000063692 8 6 -0.000019827 0.000083117 -0.000006130 9 1 0.000071625 0.000044057 0.000022779 10 1 -0.000027819 -0.000035404 0.000026190 11 1 -0.000015940 -0.000019105 0.000014069 12 6 0.000124886 0.000236989 0.000063692 13 6 0.000019827 -0.000083117 0.000006130 14 1 -0.000071625 -0.000044057 -0.000022779 15 1 0.000027819 0.000035404 -0.000026190 16 1 0.000015940 0.000019105 -0.000014069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351743 RMS 0.000097777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000201260 RMS 0.000047721 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.84D-06 DEPred=-2.55D-06 R= 1.51D+00 SS= 1.41D+00 RLast= 3.92D-02 DXNew= 5.6813D-01 1.1750D-01 Trust test= 1.51D+00 RLast= 3.92D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.00230 0.00648 0.01704 0.01747 Eigenvalues --- 0.03144 0.03198 0.03198 0.03294 0.04025 Eigenvalues --- 0.04027 0.05331 0.05391 0.09196 0.09339 Eigenvalues --- 0.12844 0.12902 0.15973 0.15999 0.16000 Eigenvalues --- 0.16000 0.16030 0.16177 0.21767 0.21943 Eigenvalues --- 0.22000 0.22069 0.27565 0.31460 0.32512 Eigenvalues --- 0.35112 0.35331 0.35424 0.35449 0.36369 Eigenvalues --- 0.36418 0.36649 0.36707 0.36806 0.37795 Eigenvalues --- 0.62905 0.68548 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.43166953D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50428 -0.45605 -0.15961 0.11137 Iteration 1 RMS(Cart)= 0.00312972 RMS(Int)= 0.00000354 Iteration 2 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 ClnCor: largest displacement from symmetrization is 3.85D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92532 0.00010 0.00006 0.00011 0.00017 2.92549 R2 2.07839 -0.00006 -0.00014 -0.00001 -0.00016 2.07823 R3 2.07503 -0.00005 -0.00018 0.00000 -0.00018 2.07484 R4 2.84181 0.00020 0.00064 0.00013 0.00077 2.84258 R5 2.07503 -0.00005 -0.00018 0.00000 -0.00018 2.07484 R6 2.07839 -0.00006 -0.00014 -0.00001 -0.00016 2.07823 R7 2.84181 0.00020 0.00064 0.00013 0.00077 2.84258 R8 2.51992 0.00006 0.00031 -0.00029 0.00003 2.51995 R9 2.06340 -0.00002 -0.00009 0.00003 -0.00007 2.06334 R10 2.05372 0.00004 0.00004 0.00007 0.00012 2.05384 R11 2.05696 0.00000 -0.00002 0.00001 -0.00001 2.05695 R12 2.51992 0.00006 0.00031 -0.00029 0.00003 2.51995 R13 2.06340 -0.00002 -0.00009 0.00003 -0.00007 2.06334 R14 2.05372 0.00004 0.00004 0.00007 0.00012 2.05384 R15 2.05696 0.00000 -0.00002 0.00001 -0.00001 2.05695 A1 1.88828 0.00000 0.00010 0.00007 0.00018 1.88846 A2 1.91295 0.00000 0.00013 -0.00003 0.00010 1.91306 A3 1.96673 -0.00001 -0.00007 -0.00010 -0.00016 1.96656 A4 1.86083 0.00003 0.00033 0.00024 0.00058 1.86141 A5 1.91614 -0.00001 -0.00020 -0.00024 -0.00044 1.91570 A6 1.91573 -0.00001 -0.00028 0.00007 -0.00021 1.91552 A7 1.91295 0.00000 0.00013 -0.00003 0.00010 1.91306 A8 1.88828 0.00000 0.00010 0.00007 0.00018 1.88846 A9 1.96673 -0.00001 -0.00007 -0.00010 -0.00016 1.96656 A10 1.86083 0.00003 0.00033 0.00024 0.00058 1.86141 A11 1.91573 -0.00001 -0.00028 0.00007 -0.00021 1.91552 A12 1.91614 -0.00001 -0.00020 -0.00024 -0.00044 1.91570 A13 2.18691 0.00000 0.00009 -0.00011 -0.00002 2.18689 A14 2.02030 -0.00008 -0.00059 -0.00004 -0.00063 2.01967 A15 2.07591 0.00008 0.00051 0.00014 0.00065 2.07655 A16 2.12693 0.00002 -0.00007 0.00014 0.00007 2.12701 A17 2.12305 0.00002 0.00032 -0.00013 0.00019 2.12324 A18 2.03319 -0.00004 -0.00025 -0.00001 -0.00026 2.03293 A19 2.18691 0.00000 0.00009 -0.00011 -0.00002 2.18689 A20 2.02030 -0.00008 -0.00059 -0.00004 -0.00063 2.01967 A21 2.07591 0.00008 0.00051 0.00014 0.00065 2.07655 A22 2.12693 0.00002 -0.00007 0.00014 0.00007 2.12701 A23 2.12305 0.00002 0.00032 -0.00013 0.00019 2.12324 A24 2.03319 -0.00004 -0.00025 -0.00001 -0.00026 2.03293 D1 1.11899 -0.00004 -0.00052 -0.00031 -0.00084 1.11815 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.01977 -0.00002 -0.00022 -0.00031 -0.00054 -1.02030 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11899 0.00004 0.00052 0.00031 0.00084 -1.11815 D6 1.00283 0.00002 0.00030 0.00000 0.00030 1.00313 D7 -1.00283 -0.00002 -0.00030 0.00000 -0.00030 -1.00313 D8 1.01977 0.00002 0.00022 0.00031 0.00054 1.02030 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.06537 -0.00001 -0.00531 -0.00050 -0.00581 -2.07118 D11 1.06296 -0.00002 -0.00443 -0.00141 -0.00584 1.05712 D12 2.11187 0.00000 -0.00525 -0.00036 -0.00561 2.10626 D13 -1.04298 -0.00001 -0.00438 -0.00128 -0.00565 -1.04863 D14 0.07183 -0.00002 -0.00537 -0.00056 -0.00593 0.06590 D15 -3.08302 -0.00003 -0.00450 -0.00147 -0.00597 -3.08900 D16 2.06537 0.00001 0.00531 0.00050 0.00581 2.07118 D17 -1.06296 0.00002 0.00443 0.00141 0.00584 -1.05712 D18 -0.07183 0.00002 0.00537 0.00056 0.00593 -0.06590 D19 3.08302 0.00003 0.00450 0.00147 0.00597 3.08900 D20 -2.11187 0.00000 0.00525 0.00036 0.00561 -2.10626 D21 1.04298 0.00001 0.00438 0.00128 0.00565 1.04863 D22 -3.13465 0.00002 -0.00085 0.00101 0.00017 -3.13449 D23 0.01273 -0.00001 -0.00095 0.00019 -0.00076 0.01197 D24 -0.00670 0.00001 0.00004 0.00007 0.00012 -0.00659 D25 3.14068 -0.00002 -0.00006 -0.00075 -0.00081 3.13987 D26 3.13465 -0.00002 0.00085 -0.00101 -0.00017 3.13449 D27 -0.01273 0.00001 0.00095 -0.00019 0.00076 -0.01197 D28 0.00670 -0.00001 -0.00004 -0.00007 -0.00012 0.00659 D29 -3.14068 0.00002 0.00006 0.00075 0.00081 -3.13987 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.007439 0.001800 NO RMS Displacement 0.003129 0.001200 NO Predicted change in Energy=-7.860678D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739065 -0.112452 0.200729 2 6 0 -0.739065 0.112452 -0.200729 3 1 0 0.757358 -0.716098 1.119823 4 1 0 1.245477 -0.703292 -0.573850 5 1 0 -1.245477 0.703292 0.573850 6 1 0 -0.757358 0.716098 -1.119823 7 6 0 -1.481920 -1.176379 -0.423866 8 6 0 -2.547268 -1.581523 0.268317 9 1 0 -1.089137 -1.818894 -1.214483 10 1 0 -3.038170 -2.529306 0.063490 11 1 0 -2.973726 -0.976611 1.066458 12 6 0 1.481920 1.176379 0.423866 13 6 0 2.547268 1.581523 -0.268317 14 1 0 1.089137 1.818894 1.214483 15 1 0 3.038170 2.529306 -0.063490 16 1 0 2.973726 0.976611 -1.066458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548101 0.000000 3 H 1.099754 2.160933 0.000000 4 H 1.097961 2.177857 1.762656 0.000000 5 H 2.177857 1.097961 2.514777 3.082295 0.000000 6 H 2.160933 1.099754 3.059668 2.514777 1.762656 7 C 2.540636 1.504231 2.758478 2.772184 2.141146 8 C 3.600377 2.521736 3.520593 3.983146 2.647336 9 H 2.873515 2.209150 3.174065 2.665595 3.095803 10 H 4.486370 3.512062 4.337003 4.700017 3.731474 11 H 3.909101 2.790257 3.740548 4.535084 2.459996 12 C 1.504231 2.540636 2.142619 2.141146 2.772184 13 C 2.521736 3.600377 3.226418 2.647336 3.983146 14 H 2.209150 2.873515 2.558363 3.095803 2.665595 15 H 3.512062 4.486370 4.139442 3.731474 4.700017 16 H 2.790257 3.909101 3.543639 2.459996 4.535084 6 7 8 9 10 6 H 0.000000 7 C 2.142619 0.000000 8 C 3.226418 1.333501 0.000000 9 H 2.558363 1.091870 2.093129 0.000000 10 H 4.139442 2.118924 1.086845 2.436521 0.000000 11 H 3.543639 2.118126 1.088492 3.076331 1.849583 12 C 2.758478 3.877947 4.885138 4.273895 5.856038 13 C 3.520593 4.885138 6.020559 5.067692 6.943063 14 H 3.174065 4.273895 5.067692 4.886538 6.104612 15 H 4.337003 5.856038 6.943063 6.104612 7.907438 16 H 3.740548 4.990098 6.229530 4.933924 7.050612 11 12 13 14 15 11 H 0.000000 12 C 4.990098 0.000000 13 C 6.229530 1.333501 0.000000 14 H 4.933924 1.091870 2.093129 0.000000 15 H 7.050612 2.118924 1.086845 2.436521 0.000000 16 H 6.613365 2.118126 1.088492 3.076331 1.849583 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739065 -0.112452 0.200729 2 6 0 -0.739065 0.112452 -0.200729 3 1 0 0.757358 -0.716098 1.119823 4 1 0 1.245477 -0.703292 -0.573850 5 1 0 -1.245477 0.703292 0.573850 6 1 0 -0.757358 0.716098 -1.119823 7 6 0 -1.481920 -1.176379 -0.423866 8 6 0 -2.547268 -1.581523 0.268317 9 1 0 -1.089137 -1.818894 -1.214483 10 1 0 -3.038170 -2.529306 0.063490 11 1 0 -2.973726 -0.976611 1.066458 12 6 0 1.481920 1.176379 0.423866 13 6 0 2.547268 1.581523 -0.268317 14 1 0 1.089137 1.818894 1.214483 15 1 0 3.038170 2.529306 -0.063490 16 1 0 2.973726 0.976611 -1.066458 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2869760 1.3344571 1.3139958 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4781440907 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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=19759383. SCF Done: E(RB3LYP) = -234.611701940 A.U. after 7 cycles Convg = 0.7856D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000008022 -0.000036274 0.000015463 2 6 -0.000008022 0.000036274 -0.000015463 3 1 -0.000010018 0.000002388 0.000002906 4 1 -0.000001515 0.000005543 0.000005640 5 1 0.000001515 -0.000005543 -0.000005640 6 1 0.000010018 -0.000002388 -0.000002906 7 6 -0.000005125 -0.000028565 0.000025731 8 6 0.000019727 -0.000004889 -0.000004437 9 1 0.000006525 0.000004897 -0.000004217 10 1 -0.000012206 0.000002715 0.000005199 11 1 -0.000008681 0.000009304 -0.000003056 12 6 0.000005125 0.000028565 -0.000025731 13 6 -0.000019727 0.000004889 0.000004437 14 1 -0.000006525 -0.000004897 0.000004217 15 1 0.000012206 -0.000002715 -0.000005199 16 1 0.000008681 -0.000009304 0.000003056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036274 RMS 0.000013189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015533 RMS 0.000006489 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.95D-07 DEPred=-7.86D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.03D-02 DXMaxT set to 3.38D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00648 0.01705 0.01761 Eigenvalues --- 0.03143 0.03198 0.03198 0.03334 0.04028 Eigenvalues --- 0.04031 0.04849 0.05391 0.09220 0.09337 Eigenvalues --- 0.12842 0.12928 0.14610 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.16101 0.21593 0.21944 Eigenvalues --- 0.22000 0.22049 0.27287 0.30152 0.31460 Eigenvalues --- 0.35052 0.35331 0.35418 0.35424 0.36369 Eigenvalues --- 0.36424 0.36649 0.36710 0.36806 0.37865 Eigenvalues --- 0.62905 0.68071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.82352088D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90169 0.20226 -0.13785 0.03024 0.00367 Iteration 1 RMS(Cart)= 0.00008114 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.12D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92549 0.00000 0.00003 0.00001 0.00003 2.92552 R2 2.07823 0.00000 -0.00002 0.00001 -0.00001 2.07822 R3 2.07484 -0.00001 -0.00001 -0.00002 -0.00002 2.07482 R4 2.84258 0.00001 0.00005 0.00002 0.00007 2.84265 R5 2.07484 -0.00001 -0.00001 -0.00002 -0.00002 2.07482 R6 2.07823 0.00000 -0.00002 0.00001 -0.00001 2.07822 R7 2.84258 0.00001 0.00005 0.00002 0.00007 2.84265 R8 2.51995 0.00000 0.00003 -0.00004 -0.00001 2.51994 R9 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R10 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R11 2.05695 0.00000 0.00002 0.00000 0.00001 2.05696 R12 2.51995 0.00000 0.00003 -0.00004 -0.00001 2.51994 R13 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R14 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R15 2.05695 0.00000 0.00002 0.00000 0.00001 2.05696 A1 1.88846 0.00000 0.00001 -0.00002 -0.00002 1.88844 A2 1.91306 0.00000 0.00000 -0.00002 -0.00002 1.91304 A3 1.96656 -0.00002 -0.00010 0.00000 -0.00010 1.96647 A4 1.86141 0.00000 0.00009 0.00000 0.00008 1.86149 A5 1.91570 0.00001 0.00001 0.00007 0.00009 1.91579 A6 1.91552 0.00000 0.00001 -0.00003 -0.00003 1.91550 A7 1.91306 0.00000 0.00000 -0.00002 -0.00002 1.91304 A8 1.88846 0.00000 0.00001 -0.00002 -0.00002 1.88844 A9 1.96656 -0.00002 -0.00010 0.00000 -0.00010 1.96647 A10 1.86141 0.00000 0.00009 0.00000 0.00008 1.86149 A11 1.91552 0.00000 0.00001 -0.00003 -0.00003 1.91550 A12 1.91570 0.00001 0.00001 0.00007 0.00009 1.91579 A13 2.18689 0.00000 -0.00003 0.00002 -0.00001 2.18688 A14 2.01967 -0.00001 -0.00005 -0.00003 -0.00008 2.01959 A15 2.07655 0.00001 0.00008 0.00002 0.00009 2.07665 A16 2.12701 0.00001 -0.00001 0.00009 0.00008 2.12709 A17 2.12324 -0.00001 0.00004 -0.00007 -0.00003 2.12322 A18 2.03293 -0.00001 -0.00003 -0.00002 -0.00005 2.03287 A19 2.18689 0.00000 -0.00003 0.00002 -0.00001 2.18688 A20 2.01967 -0.00001 -0.00005 -0.00003 -0.00008 2.01959 A21 2.07655 0.00001 0.00008 0.00002 0.00009 2.07665 A22 2.12701 0.00001 -0.00001 0.00009 0.00008 2.12709 A23 2.12324 -0.00001 0.00004 -0.00007 -0.00003 2.12322 A24 2.03293 -0.00001 -0.00003 -0.00002 -0.00005 2.03287 D1 1.11815 0.00000 -0.00011 0.00003 -0.00008 1.11807 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.02030 0.00000 -0.00005 0.00008 0.00003 -1.02027 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11815 0.00000 0.00011 -0.00003 0.00008 -1.11807 D6 1.00313 0.00001 0.00006 0.00005 0.00012 1.00325 D7 -1.00313 -0.00001 -0.00006 -0.00005 -0.00012 -1.00325 D8 1.02030 0.00000 0.00005 -0.00008 -0.00003 1.02027 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.07118 0.00000 0.00011 -0.00004 0.00006 -2.07111 D11 1.05712 0.00000 0.00027 0.00000 0.00027 1.05739 D12 2.10626 0.00000 0.00016 -0.00007 0.00009 2.10635 D13 -1.04863 0.00001 0.00032 -0.00002 0.00030 -1.04834 D14 0.06590 -0.00001 0.00004 -0.00009 -0.00005 0.06585 D15 -3.08900 0.00000 0.00020 -0.00004 0.00016 -3.08883 D16 2.07118 0.00000 -0.00011 0.00004 -0.00006 2.07111 D17 -1.05712 0.00000 -0.00027 0.00000 -0.00027 -1.05739 D18 -0.06590 0.00001 -0.00004 0.00009 0.00005 -0.06585 D19 3.08900 0.00000 -0.00020 0.00004 -0.00016 3.08883 D20 -2.10626 0.00000 -0.00016 0.00007 -0.00009 -2.10635 D21 1.04863 -0.00001 -0.00032 0.00002 -0.00030 1.04834 D22 -3.13449 -0.00001 -0.00017 -0.00004 -0.00021 -3.13470 D23 0.01197 0.00000 -0.00001 0.00005 0.00004 0.01202 D24 -0.00659 0.00000 -0.00001 0.00001 0.00000 -0.00659 D25 3.13987 0.00001 0.00015 0.00010 0.00026 3.14013 D26 3.13449 0.00001 0.00017 0.00004 0.00021 3.13470 D27 -0.01197 0.00000 0.00001 -0.00005 -0.00004 -0.01202 D28 0.00659 0.00000 0.00001 -0.00001 0.00000 0.00659 D29 -3.13987 -0.00001 -0.00015 -0.00010 -0.00026 -3.14013 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000198 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-1.629719D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5481 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0998 -DE/DX = 0.0 ! ! R3 R(1,4) 1.098 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5042 -DE/DX = 0.0 ! ! R5 R(2,5) 1.098 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0998 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3335 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0919 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0868 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3335 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.2007 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.61 -DE/DX = 0.0 ! ! A3 A(2,1,12) 112.6758 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.6507 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.7616 -DE/DX = 0.0 ! ! A6 A(4,1,12) 109.7515 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.61 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.2007 -DE/DX = 0.0 ! ! A9 A(1,2,7) 112.6758 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.6507 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.7515 -DE/DX = 0.0 ! ! A12 A(6,2,7) 109.7616 -DE/DX = 0.0 ! ! A13 A(2,7,8) 125.2996 -DE/DX = 0.0 ! ! A14 A(2,7,9) 115.7184 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.9777 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8684 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.6529 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.4781 -DE/DX = 0.0 ! ! A19 A(1,12,13) 125.2996 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.7184 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9777 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8684 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6529 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4781 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 64.0655 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) -58.4592 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 180.0 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -64.0655 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) 57.4754 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) -57.4754 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) 58.4592 -DE/DX = 0.0 ! ! D9 D(12,1,2,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -118.6696 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 60.5684 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) 120.6797 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) -60.0822 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) 3.7755 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) -176.9864 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) 118.6696 -DE/DX = 0.0 ! ! D17 D(1,2,7,9) -60.5684 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) -3.7755 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) 176.9864 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) -120.6797 -DE/DX = 0.0 ! ! D21 D(6,2,7,9) 60.0822 -DE/DX = 0.0 ! ! D22 D(2,7,8,10) -179.5928 -DE/DX = 0.0 ! ! D23 D(2,7,8,11) 0.686 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.3775 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.9013 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) 179.5928 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) -0.686 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.3775 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739065 -0.112452 0.200729 2 6 0 -0.739065 0.112452 -0.200729 3 1 0 0.757358 -0.716098 1.119823 4 1 0 1.245477 -0.703292 -0.573850 5 1 0 -1.245477 0.703292 0.573850 6 1 0 -0.757358 0.716098 -1.119823 7 6 0 -1.481920 -1.176379 -0.423866 8 6 0 -2.547268 -1.581523 0.268317 9 1 0 -1.089137 -1.818894 -1.214483 10 1 0 -3.038170 -2.529306 0.063490 11 1 0 -2.973726 -0.976611 1.066458 12 6 0 1.481920 1.176379 0.423866 13 6 0 2.547268 1.581523 -0.268317 14 1 0 1.089137 1.818894 1.214483 15 1 0 3.038170 2.529306 -0.063490 16 1 0 2.973726 0.976611 -1.066458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548101 0.000000 3 H 1.099754 2.160933 0.000000 4 H 1.097961 2.177857 1.762656 0.000000 5 H 2.177857 1.097961 2.514777 3.082295 0.000000 6 H 2.160933 1.099754 3.059668 2.514777 1.762656 7 C 2.540636 1.504231 2.758478 2.772184 2.141146 8 C 3.600377 2.521736 3.520593 3.983146 2.647336 9 H 2.873515 2.209150 3.174065 2.665595 3.095803 10 H 4.486370 3.512062 4.337003 4.700017 3.731474 11 H 3.909101 2.790257 3.740548 4.535084 2.459996 12 C 1.504231 2.540636 2.142619 2.141146 2.772184 13 C 2.521736 3.600377 3.226418 2.647336 3.983146 14 H 2.209150 2.873515 2.558363 3.095803 2.665595 15 H 3.512062 4.486370 4.139442 3.731474 4.700017 16 H 2.790257 3.909101 3.543639 2.459996 4.535084 6 7 8 9 10 6 H 0.000000 7 C 2.142619 0.000000 8 C 3.226418 1.333501 0.000000 9 H 2.558363 1.091870 2.093129 0.000000 10 H 4.139442 2.118924 1.086845 2.436521 0.000000 11 H 3.543639 2.118126 1.088492 3.076331 1.849583 12 C 2.758478 3.877947 4.885138 4.273895 5.856038 13 C 3.520593 4.885138 6.020559 5.067692 6.943063 14 H 3.174065 4.273895 5.067692 4.886538 6.104612 15 H 4.337003 5.856038 6.943063 6.104612 7.907438 16 H 3.740548 4.990098 6.229530 4.933924 7.050612 11 12 13 14 15 11 H 0.000000 12 C 4.990098 0.000000 13 C 6.229530 1.333501 0.000000 14 H 4.933924 1.091870 2.093129 0.000000 15 H 7.050612 2.118924 1.086845 2.436521 0.000000 16 H 6.613365 2.118126 1.088492 3.076331 1.849583 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739065 -0.112452 0.200729 2 6 0 -0.739065 0.112452 -0.200729 3 1 0 0.757358 -0.716098 1.119823 4 1 0 1.245477 -0.703292 -0.573850 5 1 0 -1.245477 0.703292 0.573850 6 1 0 -0.757358 0.716098 -1.119823 7 6 0 -1.481920 -1.176379 -0.423866 8 6 0 -2.547268 -1.581523 0.268317 9 1 0 -1.089137 -1.818894 -1.214483 10 1 0 -3.038170 -2.529306 0.063490 11 1 0 -2.973726 -0.976611 1.066458 12 6 0 1.481920 1.176379 0.423866 13 6 0 2.547268 1.581523 -0.268317 14 1 0 1.089137 1.818894 1.214483 15 1 0 3.038170 2.529306 -0.063490 16 1 0 2.973726 0.976611 -1.066458 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2869760 1.3344571 1.3139958 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18737 -10.18722 -10.18699 -10.18695 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70915 -0.63051 Alpha occ. eigenvalues -- -0.55583 -0.54728 -0.47481 -0.45812 -0.43916 Alpha occ. eigenvalues -- -0.40104 -0.39953 -0.38020 -0.35060 -0.33829 Alpha occ. eigenvalues -- -0.32900 -0.25908 -0.24665 Alpha virt. eigenvalues -- 0.01998 0.02738 0.10998 0.11369 0.12808 Alpha virt. eigenvalues -- 0.14705 0.15081 0.15791 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19138 0.20592 0.24365 0.29685 0.31242 Alpha virt. eigenvalues -- 0.37521 0.37740 0.48794 0.51649 0.53036 Alpha virt. eigenvalues -- 0.53183 0.54842 0.58051 0.60558 0.60761 Alpha virt. eigenvalues -- 0.65086 0.66978 0.67847 0.68783 0.70384 Alpha virt. eigenvalues -- 0.74653 0.76280 0.79374 0.83501 0.84897 Alpha virt. eigenvalues -- 0.86697 0.87550 0.90044 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93336 0.95928 0.96571 0.99385 1.10447 Alpha virt. eigenvalues -- 1.17496 1.18901 1.30452 1.30950 1.33663 Alpha virt. eigenvalues -- 1.37831 1.47354 1.48770 1.60940 1.62185 Alpha virt. eigenvalues -- 1.67714 1.71122 1.75444 1.85548 1.90202 Alpha virt. eigenvalues -- 1.91167 1.94117 1.98921 1.99923 2.01708 Alpha virt. eigenvalues -- 2.08914 2.13625 2.20149 2.23349 2.25385 Alpha virt. eigenvalues -- 2.34880 2.35732 2.41834 2.46353 2.51959 Alpha virt. eigenvalues -- 2.59868 2.61695 2.78477 2.78805 2.85128 Alpha virt. eigenvalues -- 2.93637 4.10561 4.12829 4.18611 4.32140 Alpha virt. eigenvalues -- 4.39379 4.51479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054513 0.351937 0.363122 0.367802 -0.038455 -0.043986 2 C 0.351937 5.054513 -0.043986 -0.038455 0.367802 0.363122 3 H 0.363122 -0.043986 0.596255 -0.035499 -0.004589 0.006296 4 H 0.367802 -0.038455 -0.035499 0.597678 0.005349 -0.004589 5 H -0.038455 0.367802 -0.004589 0.005349 0.597678 -0.035499 6 H -0.043986 0.363122 0.006296 -0.004589 -0.035499 0.596255 7 C -0.040988 0.388321 0.000495 -0.002065 -0.037926 -0.032413 8 C -0.001581 -0.032334 0.001643 0.000083 -0.006763 0.000805 9 H -0.002113 -0.056912 -0.000168 0.004046 0.005399 -0.001947 10 H -0.000103 0.004904 -0.000050 0.000005 0.000054 -0.000207 11 H 0.000191 -0.012409 0.000065 0.000020 0.007085 0.000155 12 C 0.388321 -0.040988 -0.032413 -0.037926 -0.002065 0.000495 13 C -0.032334 -0.001581 0.000805 -0.006763 0.000083 0.001643 14 H -0.056912 -0.002113 -0.001947 0.005399 0.004046 -0.000168 15 H 0.004904 -0.000103 -0.000207 0.000054 0.000005 -0.000050 16 H -0.012409 0.000191 0.000155 0.007085 0.000020 0.000065 7 8 9 10 11 12 1 C -0.040988 -0.001581 -0.002113 -0.000103 0.000191 0.388321 2 C 0.388321 -0.032334 -0.056912 0.004904 -0.012409 -0.040988 3 H 0.000495 0.001643 -0.000168 -0.000050 0.000065 -0.032413 4 H -0.002065 0.000083 0.004046 0.000005 0.000020 -0.037926 5 H -0.037926 -0.006763 0.005399 0.000054 0.007085 -0.002065 6 H -0.032413 0.000805 -0.001947 -0.000207 0.000155 0.000495 7 C 4.770309 0.685026 0.367103 -0.024694 -0.035263 0.003956 8 C 0.685026 5.007035 -0.047489 0.365373 0.368717 -0.000045 9 H 0.367103 -0.047489 0.610169 -0.008206 0.006121 0.000031 10 H -0.024694 0.365373 -0.008206 0.568448 -0.043779 0.000002 11 H -0.035263 0.368717 0.006121 -0.043779 0.574901 -0.000008 12 C 0.003956 -0.000045 0.000031 0.000002 -0.000008 4.770309 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 0.685026 14 H 0.000031 0.000000 0.000006 0.000000 0.000000 0.367103 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024694 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035263 13 14 15 16 1 C -0.032334 -0.056912 0.004904 -0.012409 2 C -0.001581 -0.002113 -0.000103 0.000191 3 H 0.000805 -0.001947 -0.000207 0.000155 4 H -0.006763 0.005399 0.000054 0.007085 5 H 0.000083 0.004046 0.000005 0.000020 6 H 0.001643 -0.000168 -0.000050 0.000065 7 C -0.000045 0.000031 0.000002 -0.000008 8 C -0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.685026 0.367103 -0.024694 -0.035263 13 C 5.007035 -0.047489 0.365373 0.368717 14 H -0.047489 0.610169 -0.008206 0.006121 15 H 0.365373 -0.008206 0.568448 -0.043779 16 H 0.368717 0.006121 -0.043779 0.574901 Mulliken atomic charges: 1 1 C -0.301909 2 C -0.301909 3 H 0.150024 4 H 0.137776 5 H 0.137776 6 H 0.150024 7 C -0.041840 8 C -0.340468 9 H 0.123960 10 H 0.138252 11 H 0.134205 12 C -0.041840 13 C -0.340468 14 H 0.123960 15 H 0.138252 16 H 0.134205 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014108 2 C -0.014108 7 C 0.082119 8 C -0.068011 12 C 0.082119 13 C -0.068011 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.4513 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2667 YY= -37.6514 ZZ= -37.8010 XY= 0.4461 XZ= -1.8745 YZ= 1.6182 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0270 YY= 0.5883 ZZ= 0.4387 XY= 0.4461 XZ= -1.8745 YZ= 1.6182 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -812.5310 YYYY= -373.0129 ZZZZ= -93.9961 XXXY= -209.8536 XXXZ= -21.6345 YYYX= -206.8298 YYYZ= 7.3395 ZZZX= 4.5247 ZZZY= -2.1487 XXYY= -177.2121 XXZZ= -150.6955 YYZZ= -80.3093 XXYZ= -4.2332 YYXZ= 7.5935 ZZXY= -78.6496 N-N= 2.114781440907D+02 E-N=-9.649227292046D+02 KE= 2.322229750735D+02 Symmetry AG KE= 1.176806995353D+02 Symmetry AU KE= 1.145422755382D+02 1|1|UNPC-CHWS-104|FOpt|RB3LYP|6-31G(d)|C6H10|SL2810|26-Nov-2012|0||# o pt b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,0.7390 646114,-0.1124520074,0.200728543|C,-0.7390646114,0.1124520074,-0.20072 8543|H,0.7573579993,-0.7160981088,1.1198233841|H,1.2454769407,-0.70329 17999,-0.5738503246|H,-1.2454769407,0.7032917999,0.5738503246|H,-0.757 3579993,0.7160981088,-1.1198233841|C,-1.4819203386,-1.1763789429,-0.42 38657802|C,-2.5472678116,-1.5815226274,0.2683171654|H,-1.0891365481,-1 .81889377,-1.214483188|H,-3.0381699432,-2.5293056668,0.0634903955|H,-2 .973725967,-0.9766110558,1.0664582996|C,1.4819203386,1.1763789429,0.42 38657802|C,2.5472678116,1.5815226274,-0.2683171654|H,1.0891365481,1.81 889377,1.214483188|H,3.0381699432,2.5293056668,-0.0634903955|H,2.97372 5967,0.9766110558,-1.0664582996||Version=EM64W-G09RevC.01|State=1-AG|H F=-234.6117019|RMSD=7.856e-009|RMSF=1.319e-005|Dipole=0.,0.,0.|Quadrup ole=-0.7635332,0.4373584,0.3261748,0.33163,-1.3936462,1.2030575|PG=CI [X(C6H10)]||@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 2 minutes 43.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 13:28:55 2012.