Entering Link 1 = C:\G09W\l1.exe PID= 520. 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 22-Oct-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\Gauche\MS_15_hexadiene_gauche_react.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- MS_15_hexadiene_gauche_react ---------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.36744 -0.21127 0. H -1.99493 -0.02748 0.90582 H -0.53 0.52811 -0.00007 C -0.82277 -1.65173 -0.00254 H -1.69176 -2.35322 0.02536 H -0.22469 -1.8001 0.92928 C -2.23526 0.0451 -1.2461 H -2.38195 -0.73521 -1.96339 C -2.81379 1.2556 -1.43731 H -2.66292 2.04274 -0.7284 H -3.42353 1.42479 -2.30015 C 0.04205 -1.90483 -1.25139 H 0.18705 -1.12263 -1.96696 C 0.62009 -3.11483 -1.44717 H 0.47457 -3.90245 -0.73768 H 1.22406 -3.28315 -2.31422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1171 estimate D2E/DX2 ! ! R2 R(1,3) 1.1171 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.1171 estimate D2E/DX2 ! ! R6 R(4,6) 1.1171 estimate D2E/DX2 ! ! R7 R(4,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.193 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.7248 estimate D2E/DX2 ! ! A3 A(2,1,7) 108.191 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.7282 estimate D2E/DX2 ! ! A5 A(3,1,7) 108.1922 estimate D2E/DX2 ! ! A6 A(4,1,7) 110.7128 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.191 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.1922 estimate D2E/DX2 ! ! A9 A(1,4,12) 110.7128 estimate D2E/DX2 ! ! A10 A(5,4,6) 108.193 estimate D2E/DX2 ! ! A11 A(5,4,12) 110.7248 estimate D2E/DX2 ! ! A12 A(6,4,12) 110.7282 estimate D2E/DX2 ! ! A13 A(1,7,8) 119.8865 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.2269 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.8865 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.2269 estimate D2E/DX2 ! ! A17 A(7,9,11) 119.8865 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.8865 estimate D2E/DX2 ! ! A19 A(4,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(4,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 58.495 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -58.501 estimate D2E/DX2 ! ! D3 D(2,1,4,12) 179.9945 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 178.5021 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 61.5062 estimate D2E/DX2 ! ! D6 D(3,1,4,12) -59.9983 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -61.4996 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -178.4955 estimate D2E/DX2 ! ! D9 D(7,1,4,12) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -121.5488 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 58.4512 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 121.4553 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -58.5447 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -0.0492 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 179.9508 estimate D2E/DX2 ! ! D16 D(1,4,12,13) -0.0473 estimate D2E/DX2 ! ! D17 D(1,4,12,14) 179.9527 estimate D2E/DX2 ! ! D18 D(5,4,12,13) 119.9472 estimate D2E/DX2 ! ! D19 D(5,4,12,14) -60.0528 estimate D2E/DX2 ! ! D20 D(6,4,12,13) -120.0456 estimate D2E/DX2 ! ! D21 D(6,4,12,14) 59.9544 estimate D2E/DX2 ! ! D22 D(1,7,9,10) 0.5998 estimate D2E/DX2 ! ! D23 D(1,7,9,11) -179.4002 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -179.4002 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 0.5998 estimate D2E/DX2 ! ! D26 D(4,12,14,15) 0.3173 estimate D2E/DX2 ! ! D27 D(4,12,14,16) -179.6827 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.6827 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.3173 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367445 -0.211268 0.000000 2 1 0 -1.994926 -0.027476 0.905817 3 1 0 -0.529995 0.528111 -0.000066 4 6 0 -0.822771 -1.651727 -0.002539 5 1 0 -1.691762 -2.353220 0.025358 6 1 0 -0.224688 -1.800099 0.929279 7 6 0 -2.235261 0.045099 -1.246103 8 1 0 -2.381949 -0.735207 -1.963393 9 6 0 -2.813789 1.255599 -1.437313 10 1 0 -2.662922 2.042738 -0.728404 11 1 0 -3.423526 1.424793 -2.300154 12 6 0 0.042055 -1.904826 -1.251386 13 1 0 0.187051 -1.122634 -1.966964 14 6 0 0.620087 -3.114832 -1.447171 15 1 0 0.474572 -3.902450 -0.737677 16 1 0 1.224063 -3.283153 -2.314225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117146 0.000000 3 H 1.117140 1.809785 0.000000 4 C 1.540000 2.199375 2.199413 0.000000 5 H 2.166514 2.505235 3.106834 1.117146 0.000000 6 H 2.166526 2.505291 2.525363 1.117140 1.809785 7 C 1.540000 2.166514 2.166526 2.533929 2.768381 8 H 2.271265 2.980442 2.979993 2.667582 2.655081 9 C 2.511867 2.794114 2.794750 3.804638 4.052397 10 H 2.699884 2.720787 2.715501 4.190717 4.564620 11 H 3.492115 3.798451 3.803545 4.637665 4.762393 12 C 2.533929 3.511019 2.795036 1.540000 2.199375 13 H 2.667582 3.770048 2.666046 2.271265 3.002270 14 C 3.804638 4.680450 4.085075 2.511867 2.844827 15 H 4.190706 4.880052 4.602510 2.699866 2.770439 16 H 4.637675 5.597320 4.791428 3.492129 3.852331 6 7 8 9 10 6 H 0.000000 7 C 3.489906 0.000000 8 H 3.762356 1.070000 0.000000 9 C 4.652041 1.355200 2.103938 0.000000 10 H 4.843582 2.107479 3.053051 1.070000 0.000000 11 H 5.573305 2.103938 2.421547 1.070000 1.852234 12 C 2.199413 2.998066 2.784019 4.263648 4.813904 13 H 3.002784 2.784032 2.598053 3.865432 4.435759 14 C 2.844237 4.263637 3.865401 5.558081 6.155916 15 H 2.772650 4.815062 4.437738 6.156969 6.722292 16 H 3.849500 4.917831 4.429270 6.137873 6.781488 11 12 13 14 15 11 H 0.000000 12 C 4.918997 0.000000 13 H 4.431328 1.070000 0.000000 14 C 6.138940 1.355200 2.103938 0.000000 15 H 6.783510 2.107479 3.053062 1.070000 0.000000 16 H 6.615514 2.103938 2.421533 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730694 0.877503 0.239115 2 1 0 1.268500 1.782622 -0.134435 3 1 0 0.784209 0.875731 1.354971 4 6 0 -0.734078 0.878990 -0.236322 5 1 0 -0.738240 0.908480 -1.353071 6 1 0 -1.221654 1.811395 0.139034 7 6 0 1.470471 -0.369561 -0.279693 8 1 0 0.951524 -1.084811 -0.883027 9 6 0 2.776486 -0.564194 0.025282 10 1 0 3.298135 0.142657 0.636137 11 1 0 3.287758 -1.427681 -0.346055 12 6 0 -1.475144 -0.368896 0.278656 13 1 0 -0.956946 -1.086515 0.879816 14 6 0 -2.781349 -0.561260 -0.026945 15 1 0 -3.303471 0.150291 -0.631912 16 1 0 -3.292296 -1.427665 0.337987 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4295498 1.6314736 1.4682147 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.6841138158 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.676094895 A.U. after 11 cycles Convg = 0.6982D-08 -V/T = 2.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17878 -11.17783 -11.17709 -11.17660 -11.16085 Alpha occ. eigenvalues -- -11.15912 -1.09087 -1.03841 -0.97008 -0.84678 Alpha occ. eigenvalues -- -0.77268 -0.74777 -0.64105 -0.61625 -0.60754 Alpha occ. eigenvalues -- -0.60027 -0.54375 -0.52993 -0.49254 -0.47451 Alpha occ. eigenvalues -- -0.46781 -0.35307 -0.34897 Alpha virt. eigenvalues -- 0.16147 0.18361 0.28162 0.29160 0.30365 Alpha virt. eigenvalues -- 0.31180 0.32272 0.35123 0.36261 0.37074 Alpha virt. eigenvalues -- 0.38666 0.39288 0.46154 0.48716 0.51245 Alpha virt. eigenvalues -- 0.55197 0.55988 0.86077 0.91487 0.93242 Alpha virt. eigenvalues -- 0.98283 1.00290 1.01173 1.02306 1.03034 Alpha virt. eigenvalues -- 1.08493 1.08721 1.09920 1.10090 1.16449 Alpha virt. eigenvalues -- 1.18688 1.19283 1.31840 1.31998 1.33813 Alpha virt. eigenvalues -- 1.34440 1.38314 1.38994 1.40418 1.41946 Alpha virt. eigenvalues -- 1.43294 1.47031 1.54670 1.64163 1.66057 Alpha virt. eigenvalues -- 1.73321 1.75410 1.99447 2.05523 2.19811 Alpha virt. eigenvalues -- 2.58809 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.442260 0.389267 0.385171 0.249768 -0.044840 -0.040769 2 H 0.389267 0.494637 -0.021497 -0.036859 -0.001566 -0.001541 3 H 0.385171 -0.021497 0.504775 -0.040552 0.002926 -0.001720 4 C 0.249768 -0.036859 -0.040552 5.425585 0.384955 0.387981 5 H -0.044840 -0.001566 0.002926 0.384955 0.505268 -0.021995 6 H -0.040769 -0.001541 -0.001720 0.387981 -0.021995 0.495970 7 C 0.256652 -0.046511 -0.049095 -0.082628 -0.001413 0.003734 8 H -0.032177 0.001411 0.001586 -0.003905 0.000979 0.000072 9 C -0.085582 -0.002191 -0.001881 0.003018 0.000036 -0.000054 10 H -0.000964 0.000770 0.000849 0.000011 0.000003 0.000001 11 H 0.002475 -0.000010 -0.000017 -0.000068 0.000000 0.000000 12 C -0.081949 0.003382 -0.001099 0.265793 -0.044244 -0.041857 13 H -0.004049 0.000069 0.000966 -0.031909 0.001482 0.001318 14 C 0.002980 -0.000047 0.000027 -0.084738 -0.001883 -0.002084 15 H 0.000006 0.000000 0.000002 -0.000894 0.000751 0.000693 16 H -0.000068 0.000000 0.000000 0.002475 -0.000013 -0.000006 7 8 9 10 11 12 1 C 0.256652 -0.032177 -0.085582 -0.000964 0.002475 -0.081949 2 H -0.046511 0.001411 -0.002191 0.000770 -0.000010 0.003382 3 H -0.049095 0.001586 -0.001881 0.000849 -0.000017 -0.001099 4 C -0.082628 -0.003905 0.003018 0.000011 -0.000068 0.265793 5 H -0.001413 0.000979 0.000036 0.000003 0.000000 -0.044244 6 H 0.003734 0.000072 -0.000054 0.000001 0.000000 -0.041857 7 C 5.315708 0.398505 0.541296 -0.054628 -0.050474 -0.003534 8 H 0.398505 0.436408 -0.038060 0.001929 -0.001329 0.001451 9 C 0.541296 -0.038060 5.214441 0.400366 0.394591 -0.000027 10 H -0.054628 0.001929 0.400366 0.463513 -0.019021 -0.000003 11 H -0.050474 -0.001329 0.394591 -0.019021 0.463073 0.000001 12 C -0.003534 0.001451 -0.000027 -0.000003 0.000001 5.299167 13 H 0.001433 0.000142 0.000068 0.000000 0.000004 0.398757 14 C -0.000022 0.000069 0.000003 0.000000 0.000000 0.540409 15 H -0.000003 0.000000 0.000000 0.000000 0.000000 -0.054124 16 H 0.000001 0.000004 0.000000 0.000000 0.000000 -0.050598 13 14 15 16 1 C -0.004049 0.002980 0.000006 -0.000068 2 H 0.000069 -0.000047 0.000000 0.000000 3 H 0.000966 0.000027 0.000002 0.000000 4 C -0.031909 -0.084738 -0.000894 0.002475 5 H 0.001482 -0.001883 0.000751 -0.000013 6 H 0.001318 -0.002084 0.000693 -0.000006 7 C 0.001433 -0.000022 -0.000003 0.000001 8 H 0.000142 0.000069 0.000000 0.000004 9 C 0.000068 0.000003 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000004 0.000000 0.000000 0.000000 12 C 0.398757 0.540409 -0.054124 -0.050598 13 H 0.434868 -0.038228 0.001911 -0.001295 14 C -0.038228 5.212323 0.400052 0.394216 15 H 0.001911 0.400052 0.461424 -0.018931 16 H -0.001295 0.394216 -0.018931 0.462856 Mulliken atomic charges: 1 1 C -0.438180 2 H 0.220686 3 H 0.219558 4 C -0.438032 5 H 0.219554 6 H 0.220258 7 C -0.229021 8 H 0.232916 9 C -0.426024 10 H 0.207175 11 H 0.210775 12 C -0.231525 13 H 0.234464 14 C -0.423076 15 H 0.209112 16 H 0.211360 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002063 4 C 0.001780 7 C 0.003895 9 C -0.008074 12 C 0.002940 14 C -0.002605 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 843.5444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0274 Y= 0.2613 Z= -0.0034 Tot= 0.2627 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9069 YY= -37.9148 ZZ= -40.4827 XY= 0.1059 XZ= 1.4086 YZ= -0.0427 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1946 YY= 1.1867 ZZ= -1.3813 XY= 0.1059 XZ= 1.4086 YZ= -0.0427 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5208 YYY= 0.0821 ZZZ= -0.0062 XYY= -0.0763 XXY= -2.5923 XXZ= 0.0262 XZZ= 0.0789 YZZ= 0.6083 YYZ= -0.0574 XYZ= 5.1760 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -883.2780 YYYY= -174.6693 ZZZZ= -75.6970 XXXY= 0.7038 XXXZ= 21.6969 YYYX= 0.1662 YYYZ= -0.0386 ZZZX= 5.1237 ZZZY= -0.1367 XXYY= -170.8720 XXZZ= -177.4367 YYZZ= -42.5951 XXYZ= 0.0274 YYXZ= -7.4256 ZZXY= 0.0478 N-N= 2.136841138158D+02 E-N=-9.652333987267D+02 KE= 2.308580542004D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006202743 0.011336226 0.000692081 2 1 0.014254237 -0.004139482 -0.015787032 3 1 -0.014239576 -0.015695605 0.002587073 4 6 -0.000305015 0.000715942 0.010034864 5 1 0.018366479 0.010893974 -0.001138861 6 1 -0.009856258 -0.001382630 -0.019382798 7 6 -0.016073136 0.054738409 0.009340818 8 1 0.000768343 -0.004227603 0.000583140 9 6 0.019837438 -0.051004975 0.000306369 10 1 -0.002369161 0.004446968 -0.000584109 11 1 -0.001854894 0.005320242 -0.000163482 12 6 0.014758506 -0.056483214 0.012490835 13 1 -0.001287628 0.004269748 0.000982055 14 6 -0.020022451 0.050766433 0.000940035 15 1 0.002210735 -0.004357286 -0.000787036 16 1 0.002015124 -0.005197146 -0.000113952 ------------------------------------------------------------------- Cartesian Forces: Max 0.056483214 RMS 0.017771191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043539947 RMS 0.010016857 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04164 Eigenvalues --- 0.04186 0.05231 0.05436 0.08791 0.09018 Eigenvalues --- 0.12530 0.12551 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21952 0.21961 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.31855 0.31855 0.31856 0.31856 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.82017776D-02 EMin= 2.36824048D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04226564 RMS(Int)= 0.00098977 Iteration 2 RMS(Cart)= 0.00134506 RMS(Int)= 0.00031084 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00031084 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11110 -0.02149 0.00000 -0.06381 -0.06381 2.04729 R2 2.11109 -0.02106 0.00000 -0.06255 -0.06255 2.04854 R3 2.91018 0.00280 0.00000 0.00922 0.00922 2.91940 R4 2.91018 -0.00630 0.00000 -0.02078 -0.02078 2.88940 R5 2.11110 -0.02116 0.00000 -0.06282 -0.06282 2.04828 R6 2.11109 -0.02126 0.00000 -0.06313 -0.06313 2.04796 R7 2.91018 -0.01046 0.00000 -0.03446 -0.03446 2.87572 R8 2.02201 0.00259 0.00000 0.00662 0.00662 2.02863 R9 2.56096 -0.04344 0.00000 -0.07792 -0.07792 2.48304 R10 2.02201 0.00255 0.00000 0.00653 0.00653 2.02854 R11 2.02201 0.00203 0.00000 0.00520 0.00520 2.02721 R12 2.02201 0.00229 0.00000 0.00586 0.00586 2.02787 R13 2.56096 -0.04354 0.00000 -0.07810 -0.07810 2.48286 R14 2.02201 0.00238 0.00000 0.00611 0.00611 2.02811 R15 2.02201 0.00205 0.00000 0.00524 0.00524 2.02725 A1 1.88832 0.00077 0.00000 -0.01335 -0.01406 1.87427 A2 1.93251 -0.00313 0.00000 -0.02081 -0.02127 1.91125 A3 1.88829 -0.00177 0.00000 0.00137 0.00164 1.88993 A4 1.93257 -0.00463 0.00000 -0.02778 -0.02855 1.90402 A5 1.88831 0.00026 0.00000 0.01953 0.01981 1.90812 A6 1.93230 0.00847 0.00000 0.04136 0.04136 1.97367 A7 1.88829 -0.00065 0.00000 0.01059 0.01075 1.89904 A8 1.88831 0.00169 0.00000 0.02528 0.02567 1.91398 A9 1.93230 0.00795 0.00000 0.03844 0.03840 1.97070 A10 1.88832 -0.00001 0.00000 -0.01523 -0.01612 1.87220 A11 1.93251 -0.00327 0.00000 -0.01979 -0.02048 1.91203 A12 1.93257 -0.00567 0.00000 -0.03840 -0.03918 1.89339 A13 2.09241 -0.01040 0.00000 -0.04842 -0.04843 2.04399 A14 2.09836 0.01403 0.00000 0.05892 0.05891 2.15727 A15 2.09241 -0.00364 0.00000 -0.01050 -0.01051 2.08191 A16 2.09836 0.00236 0.00000 0.01324 0.01324 2.11159 A17 2.09241 0.00413 0.00000 0.02319 0.02319 2.11560 A18 2.09241 -0.00649 0.00000 -0.03643 -0.03643 2.05599 A19 2.09241 -0.01082 0.00000 -0.05098 -0.05098 2.04143 A20 2.09836 0.01380 0.00000 0.05795 0.05795 2.15630 A21 2.09241 -0.00298 0.00000 -0.00698 -0.00698 2.08543 A22 2.09836 0.00235 0.00000 0.01319 0.01319 2.11154 A23 2.09241 0.00407 0.00000 0.02283 0.02283 2.11524 A24 2.09241 -0.00642 0.00000 -0.03601 -0.03601 2.05640 D1 1.02093 0.00236 0.00000 0.04531 0.04484 1.06577 D2 -1.02103 0.00182 0.00000 0.04407 0.04396 -0.97707 D3 3.14150 0.00282 0.00000 0.05144 0.05103 -3.09066 D4 3.11545 -0.00176 0.00000 -0.00328 -0.00302 3.11243 D5 1.07349 -0.00231 0.00000 -0.00452 -0.00391 1.06958 D6 -1.04717 -0.00131 0.00000 0.00285 0.00316 -1.04400 D7 -1.07337 0.00108 0.00000 0.03012 0.02992 -1.04345 D8 -3.11533 0.00053 0.00000 0.02888 0.02904 -3.08630 D9 1.04720 0.00153 0.00000 0.03625 0.03611 1.08330 D10 -2.12143 0.00032 0.00000 0.01461 0.01442 -2.10700 D11 1.02017 0.00013 0.00000 0.00829 0.00815 1.02832 D12 2.11980 0.00023 0.00000 0.01917 0.01948 2.13928 D13 -1.02180 0.00004 0.00000 0.01285 0.01321 -1.00858 D14 -0.00086 0.00055 0.00000 0.01533 0.01513 0.01427 D15 3.14073 0.00036 0.00000 0.00901 0.00886 -3.13359 D16 -0.00083 0.00081 0.00000 0.01789 0.01770 0.01687 D17 3.14077 0.00062 0.00000 0.01162 0.01149 -3.13093 D18 2.09347 0.00306 0.00000 0.04340 0.04282 2.13629 D19 -1.04812 0.00287 0.00000 0.03713 0.03661 -1.01151 D20 -2.09519 -0.00281 0.00000 -0.01384 -0.01317 -2.10836 D21 1.04640 -0.00300 0.00000 -0.02011 -0.01938 1.02703 D22 0.01047 -0.00013 0.00000 -0.00182 -0.00178 0.00869 D23 -3.13112 -0.00009 0.00000 -0.00091 -0.00087 -3.13199 D24 -3.13112 -0.00032 0.00000 -0.00814 -0.00818 -3.13930 D25 0.01047 -0.00028 0.00000 -0.00723 -0.00727 0.00320 D26 0.00554 0.00004 0.00000 0.00191 0.00195 0.00749 D27 -3.13605 0.00008 0.00000 0.00291 0.00295 -3.13310 D28 -3.13605 -0.00015 0.00000 -0.00436 -0.00440 -3.14046 D29 0.00554 -0.00011 0.00000 -0.00336 -0.00341 0.00213 Item Value Threshold Converged? Maximum Force 0.043540 0.000450 NO RMS Force 0.010017 0.000300 NO Maximum Displacement 0.097146 0.001800 NO RMS Displacement 0.042035 0.001200 NO Predicted change in Energy=-9.710140D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370720 -0.204028 -0.020844 2 1 0 -1.947601 -0.034981 0.880456 3 1 0 -0.539067 0.491202 -0.008329 4 6 0 -0.822132 -1.648225 -0.018910 5 1 0 -1.657093 -2.339153 -0.001528 6 1 0 -0.245260 -1.817969 0.882689 7 6 0 -2.263451 0.096506 -1.225240 8 1 0 -2.428947 -0.702345 -1.922995 9 6 0 -2.831137 1.262499 -1.436684 10 1 0 -2.682576 2.080698 -0.757870 11 1 0 -3.458128 1.428810 -2.291094 12 6 0 0.061857 -1.947818 -1.220813 13 1 0 0.223596 -1.147713 -1.917393 14 6 0 0.627547 -3.114491 -1.433248 15 1 0 0.481255 -3.931493 -0.752856 16 1 0 1.250652 -3.282052 -2.290283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083380 0.000000 3 H 1.084042 1.746647 0.000000 4 C 1.544881 2.162891 2.158098 0.000000 5 H 2.154331 2.484251 3.043179 1.083902 0.000000 6 H 2.165142 2.465161 2.492490 1.083732 1.745492 7 C 1.529006 2.133309 2.147128 2.564512 2.792415 8 H 2.233012 2.921713 2.943153 2.664973 2.639495 9 C 2.507612 2.798790 2.808680 3.810315 4.050920 10 H 2.735717 2.774959 2.771812 4.232279 4.599865 11 H 3.489623 3.805668 3.822440 4.645368 4.762708 12 C 2.555975 3.480259 2.789274 1.521764 2.143500 13 H 2.651279 3.712173 2.629111 2.224477 2.937186 14 C 3.802466 4.633357 4.048754 2.500371 2.805450 15 H 4.226067 4.873382 4.599522 2.729616 2.769940 16 H 4.636396 5.552106 4.758976 3.482091 3.818696 6 7 8 9 10 6 H 0.000000 7 C 3.490226 0.000000 8 H 3.726254 1.073505 0.000000 9 C 4.642794 1.313969 2.063702 0.000000 10 H 4.881757 2.081134 3.027734 1.073456 0.000000 11 H 5.562104 2.082866 2.395106 1.072751 1.837720 12 C 2.129766 3.096182 2.871997 4.326910 4.896445 13 H 2.917110 2.865757 2.689678 3.920663 4.495884 14 C 2.793980 4.325696 3.924342 5.578580 6.197019 15 H 2.769443 4.897074 4.501766 6.198154 6.793842 16 H 3.801189 4.989779 4.508796 6.167866 6.824783 11 12 13 14 15 11 H 0.000000 12 C 4.993738 0.000000 13 H 4.509237 1.073103 0.000000 14 C 6.170108 1.313872 2.065379 0.000000 15 H 6.827720 2.080828 3.028525 1.073232 0.000000 16 H 6.660693 2.082589 2.397768 1.072774 1.837778 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731086 0.857216 0.238822 2 1 0 1.223287 1.758091 -0.107406 3 1 0 0.751336 0.873083 1.322559 4 6 0 -0.737989 0.855796 -0.239170 5 1 0 -0.752853 0.869834 -1.322879 6 1 0 -1.233042 1.757809 0.101081 7 6 0 1.526442 -0.347710 -0.264587 8 1 0 1.008717 -1.048060 -0.892190 9 6 0 2.791013 -0.556643 0.024760 10 1 0 3.334453 0.124796 0.651355 11 1 0 3.314752 -1.411556 -0.356836 12 6 0 -1.524041 -0.345575 0.265404 13 1 0 -1.001193 -1.039555 0.895144 14 6 0 -2.787346 -0.560523 -0.024624 15 1 0 -3.333022 0.117244 -0.652873 16 1 0 -3.307424 -1.417055 0.358413 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8468303 1.6015772 1.4513580 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.8845803890 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685360114 A.U. after 12 cycles Convg = 0.3090D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001205082 -0.001405993 -0.004258945 2 1 0.000661956 -0.000855501 0.001956199 3 1 0.000847615 0.000738410 0.000161708 4 6 -0.001200841 0.002811701 -0.002465419 5 1 -0.000801841 -0.001147811 0.000004033 6 1 -0.000733248 0.001348274 0.001835039 7 6 0.003694185 -0.001974972 0.003910309 8 1 0.000510033 -0.002620806 0.000010604 9 6 0.000184062 -0.000958966 -0.000689507 10 1 -0.001610311 0.002742900 -0.000947220 11 1 -0.000438811 0.002281243 0.000583329 12 6 -0.002075503 0.000678251 0.002174498 13 1 -0.000148292 0.002417280 -0.000533597 14 6 0.000290941 0.001175978 -0.001502770 15 1 0.001536487 -0.002864081 -0.000874364 16 1 0.000488649 -0.002365906 0.000636104 ------------------------------------------------------------------- Cartesian Forces: Max 0.004258945 RMS 0.001744344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004878512 RMS 0.001685058 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.27D-03 DEPred=-9.71D-03 R= 9.54D-01 SS= 1.41D+00 RLast= 2.63D-01 DXNew= 5.0454D-01 7.8859D-01 Trust test= 9.54D-01 RLast= 2.63D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.01239 0.01243 Eigenvalues --- 0.02681 0.02681 0.02681 0.02682 0.03902 Eigenvalues --- 0.03912 0.05283 0.05313 0.09225 0.09407 Eigenvalues --- 0.12811 0.12875 0.15006 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.21095 0.21974 Eigenvalues --- 0.22000 0.22519 0.28189 0.28519 0.28668 Eigenvalues --- 0.31853 0.31855 0.31856 0.33337 0.37142 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37260 Eigenvalues --- 0.53929 0.59151 RFO step: Lambda=-1.09549399D-03 EMin= 2.36768239D-03 Quartic linear search produced a step of -0.00869. Iteration 1 RMS(Cart)= 0.06183633 RMS(Int)= 0.00201248 Iteration 2 RMS(Cart)= 0.00257475 RMS(Int)= 0.00002613 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00002607 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04729 0.00114 0.00055 0.00077 0.00132 2.04861 R2 2.04854 0.00113 0.00054 0.00077 0.00131 2.04986 R3 2.91940 -0.00286 -0.00008 -0.00948 -0.00956 2.90984 R4 2.88940 -0.00373 0.00018 -0.01379 -0.01361 2.87579 R5 2.04828 0.00135 0.00055 0.00145 0.00200 2.05028 R6 2.04796 0.00093 0.00055 0.00012 0.00067 2.04863 R7 2.87572 0.00032 0.00030 -0.00039 -0.00009 2.87563 R8 2.02863 0.00186 -0.00006 0.00523 0.00517 2.03380 R9 2.48304 0.00458 0.00068 0.00504 0.00572 2.48876 R10 2.02854 0.00127 -0.00006 0.00365 0.00359 2.03213 R11 2.02721 0.00015 -0.00005 0.00061 0.00057 2.02777 R12 2.02787 0.00213 -0.00005 0.00589 0.00584 2.03371 R13 2.48286 0.00488 0.00068 0.00558 0.00626 2.48912 R14 2.02811 0.00142 -0.00005 0.00402 0.00397 2.03208 R15 2.02725 0.00015 -0.00005 0.00061 0.00057 2.02782 A1 1.87427 -0.00043 0.00012 -0.00055 -0.00051 1.87376 A2 1.91125 -0.00045 0.00018 -0.00909 -0.00885 1.90239 A3 1.88993 0.00213 -0.00001 0.01506 0.01497 1.90490 A4 1.90402 0.00087 0.00025 0.00042 0.00070 1.90472 A5 1.90812 0.00097 -0.00017 0.00678 0.00657 1.91469 A6 1.97367 -0.00299 -0.00036 -0.01202 -0.01237 1.96130 A7 1.89904 0.00098 -0.00009 0.00566 0.00558 1.90462 A8 1.91398 -0.00123 -0.00022 -0.01314 -0.01334 1.90064 A9 1.97070 -0.00178 -0.00033 -0.00663 -0.00697 1.96373 A10 1.87220 -0.00019 0.00014 -0.00005 0.00007 1.87227 A11 1.91203 0.00032 0.00018 0.00286 0.00304 1.91507 A12 1.89339 0.00196 0.00034 0.01156 0.01185 1.90523 A13 2.04399 -0.00318 0.00042 -0.01954 -0.01912 2.02487 A14 2.15727 0.00255 -0.00051 0.01398 0.01347 2.17074 A15 2.08191 0.00063 0.00009 0.00554 0.00564 2.08754 A16 2.11159 0.00253 -0.00012 0.01614 0.01603 2.12762 A17 2.11560 0.00116 -0.00020 0.00814 0.00794 2.12354 A18 2.05599 -0.00369 0.00032 -0.02428 -0.02396 2.03202 A19 2.04143 -0.00287 0.00044 -0.01720 -0.01676 2.02467 A20 2.15630 0.00323 -0.00050 0.01699 0.01649 2.17279 A21 2.08543 -0.00036 0.00006 0.00020 0.00026 2.08569 A22 2.11154 0.00244 -0.00011 0.01559 0.01547 2.12702 A23 2.11524 0.00131 -0.00020 0.00904 0.00884 2.12409 A24 2.05640 -0.00375 0.00031 -0.02463 -0.02432 2.03208 D1 1.06577 0.00035 -0.00039 0.06580 0.06544 1.13121 D2 -0.97707 0.00070 -0.00038 0.07003 0.06970 -0.90737 D3 -3.09066 0.00027 -0.00044 0.06905 0.06861 -3.02205 D4 3.11243 0.00008 0.00003 0.06018 0.06019 -3.11057 D5 1.06958 0.00043 0.00003 0.06441 0.06446 1.13404 D6 -1.04400 0.00000 -0.00003 0.06342 0.06336 -0.98064 D7 -1.04345 -0.00006 -0.00026 0.06105 0.06078 -0.98268 D8 -3.08630 0.00029 -0.00025 0.06529 0.06504 -3.02126 D9 1.08330 -0.00014 -0.00031 0.06430 0.06395 1.14725 D10 -2.10700 0.00095 -0.00013 0.06663 0.06657 -2.04043 D11 1.02832 0.00093 -0.00007 0.06463 0.06463 1.09295 D12 2.13928 -0.00027 -0.00017 0.05518 0.05495 2.19423 D13 -1.00858 -0.00028 -0.00011 0.05317 0.05301 -0.95557 D14 0.01427 -0.00006 -0.00013 0.05790 0.05774 0.07202 D15 -3.13359 -0.00008 -0.00008 0.05590 0.05580 -3.07779 D16 0.01687 -0.00034 -0.00015 0.05216 0.05198 0.06886 D17 -3.13093 -0.00036 -0.00010 0.05016 0.05004 -3.08089 D18 2.13629 -0.00006 -0.00037 0.05695 0.05656 2.19285 D19 -1.01151 -0.00008 -0.00032 0.05495 0.05462 -0.95689 D20 -2.10836 0.00101 0.00011 0.06502 0.06517 -2.04319 D21 1.02703 0.00099 0.00017 0.06302 0.06322 1.09025 D22 0.00869 0.00003 0.00002 0.00140 0.00142 0.01011 D23 -3.13199 0.00001 0.00001 0.00052 0.00053 -3.13146 D24 -3.13930 0.00000 0.00007 -0.00073 -0.00067 -3.13997 D25 0.00320 -0.00002 0.00006 -0.00161 -0.00156 0.00164 D26 0.00749 0.00007 -0.00002 0.00309 0.00308 0.01057 D27 -3.13310 0.00004 -0.00003 0.00199 0.00197 -3.13113 D28 -3.14046 0.00005 0.00004 0.00099 0.00102 -3.13944 D29 0.00213 0.00001 0.00003 -0.00011 -0.00009 0.00204 Item Value Threshold Converged? Maximum Force 0.004879 0.000450 NO RMS Force 0.001685 0.000300 NO Maximum Displacement 0.176964 0.001800 NO RMS Displacement 0.062496 0.001200 NO Predicted change in Energy=-5.890673D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367621 -0.202530 -0.012025 2 1 0 -1.910829 -0.027790 0.909721 3 1 0 -0.530783 0.487415 -0.030278 4 6 0 -0.831659 -1.646065 -0.012085 5 1 0 -1.668808 -2.336089 -0.025629 6 1 0 -0.287239 -1.818515 0.909389 7 6 0 -2.286627 0.074224 -1.193006 8 1 0 -2.503162 -0.766016 -1.829721 9 6 0 -2.819787 1.248243 -1.461151 10 1 0 -2.627422 2.112514 -0.850890 11 1 0 -3.470471 1.392668 -2.302095 12 6 0 0.084867 -1.927258 -1.193835 13 1 0 0.298833 -1.089657 -1.834799 14 6 0 0.619987 -3.101043 -1.460004 15 1 0 0.430555 -3.963635 -0.846501 16 1 0 1.268962 -3.247018 -2.302032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084078 0.000000 3 H 1.084738 1.747445 0.000000 4 C 1.539820 2.152475 2.154668 0.000000 5 H 2.154755 2.502339 3.044224 1.084959 0.000000 6 H 2.151195 2.417177 2.501920 1.084088 1.746676 7 C 1.521802 2.138479 2.146078 2.543796 2.748468 8 H 2.216075 2.898341 2.949469 2.621490 2.532987 9 C 2.512666 2.841742 2.804603 3.798613 4.029008 10 H 2.765904 2.862543 2.776733 4.249149 4.624939 11 H 3.494432 3.842649 3.823926 4.630483 4.725665 12 C 2.545797 3.466371 2.750188 1.521717 2.146444 13 H 2.624228 3.680022 2.536083 2.215827 2.949288 14 C 3.801132 4.633089 4.030561 2.514102 2.807342 15 H 4.251552 4.904821 4.626255 2.767773 2.780299 16 H 4.632991 5.548861 4.727149 3.495642 3.826525 6 7 8 9 10 6 H 0.000000 7 C 3.464113 0.000000 8 H 3.677063 1.076242 0.000000 9 C 4.630147 1.316997 2.072036 0.000000 10 H 4.901840 2.094710 3.042941 1.075355 0.000000 11 H 5.546017 2.090421 2.412207 1.073050 1.826174 12 C 2.138653 3.103210 2.907014 4.311876 4.877897 13 H 2.899186 2.907081 2.820629 3.915505 4.448027 14 C 2.842878 4.313005 3.917027 5.545118 6.172347 15 H 2.863549 4.879287 4.449515 6.173021 6.802266 16 H 3.843904 4.990270 4.539534 6.134518 6.783230 11 12 13 14 15 11 H 0.000000 12 C 4.989046 0.000000 13 H 4.537396 1.076193 0.000000 14 C 6.134689 1.317183 2.071059 0.000000 15 H 6.784301 2.094510 3.042011 1.075330 0.000000 16 H 6.632414 2.090920 2.411153 1.073074 1.826208 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730342 0.862097 0.246210 2 1 0 1.207998 1.783468 -0.067070 3 1 0 0.739841 0.845160 1.330775 4 6 0 -0.728764 0.861424 -0.245781 5 1 0 -0.738128 0.846563 -1.330598 6 1 0 -1.205422 1.783274 0.067645 7 6 0 1.523807 -0.319531 -0.292354 8 1 0 1.007126 -0.957097 -0.988664 9 6 0 2.771707 -0.587269 0.032520 10 1 0 3.322274 0.023839 0.725204 11 1 0 3.293463 -1.428711 -0.381222 12 6 0 -1.524093 -0.319683 0.290930 13 1 0 -1.007834 -0.959800 0.985133 14 6 0 -2.773040 -0.586257 -0.031625 15 1 0 -3.324161 0.026403 -0.722458 16 1 0 -3.294907 -1.427788 0.381856 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5813773 1.6115297 1.4624956 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9450118444 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685977827 A.U. after 12 cycles Convg = 0.2095D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001145497 -0.000494246 -0.001693743 2 1 -0.000341457 0.000197183 0.000836293 3 1 0.000272134 0.000657396 0.000464526 4 6 0.001093211 0.000042688 -0.000833409 5 1 -0.000202824 -0.000547850 0.000348906 6 1 0.000510332 -0.000350948 0.000790577 7 6 0.000154345 0.001398337 0.000385776 8 1 -0.000273046 0.000080512 0.000110320 9 6 0.000838232 -0.001480868 -0.000208274 10 1 -0.000087625 0.000092289 -0.000269679 11 1 -0.000215570 0.000263946 -0.000003201 12 6 0.000023548 -0.001127019 0.000009082 13 1 0.000233913 0.000072465 0.000127881 14 6 -0.001159135 0.001540789 0.000190289 15 1 0.000138923 -0.000158059 -0.000266210 16 1 0.000160516 -0.000186616 0.000010867 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693743 RMS 0.000645615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001402012 RMS 0.000415725 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.18D-04 DEPred=-5.89D-04 R= 1.05D+00 SS= 1.41D+00 RLast= 2.87D-01 DXNew= 8.4853D-01 8.6158D-01 Trust test= 1.05D+00 RLast= 2.87D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00176 0.00237 0.00304 0.01253 0.01256 Eigenvalues --- 0.02679 0.02681 0.02681 0.02683 0.03965 Eigenvalues --- 0.03999 0.05315 0.05331 0.09118 0.09416 Eigenvalues --- 0.12734 0.12929 0.13978 0.16000 0.16000 Eigenvalues --- 0.16000 0.16020 0.16092 0.20227 0.21986 Eigenvalues --- 0.22162 0.22424 0.28169 0.28534 0.29400 Eigenvalues --- 0.31855 0.31855 0.31908 0.33540 0.37096 Eigenvalues --- 0.37230 0.37230 0.37230 0.37233 0.37307 Eigenvalues --- 0.53935 0.61400 RFO step: Lambda=-4.72970471D-04 EMin= 1.75998956D-03 Quartic linear search produced a step of 0.14268. Iteration 1 RMS(Cart)= 0.09545513 RMS(Int)= 0.00278407 Iteration 2 RMS(Cart)= 0.00438094 RMS(Int)= 0.00000841 Iteration 3 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000694 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04861 0.00091 0.00019 0.00187 0.00206 2.05067 R2 2.04986 0.00062 0.00019 0.00087 0.00105 2.05091 R3 2.90984 0.00095 -0.00136 0.00132 -0.00005 2.90979 R4 2.87579 -0.00020 -0.00194 -0.00513 -0.00707 2.86872 R5 2.05028 0.00050 0.00029 0.00063 0.00091 2.05119 R6 2.04863 0.00098 0.00010 0.00195 0.00205 2.05068 R7 2.87563 -0.00044 -0.00001 -0.00270 -0.00271 2.87291 R8 2.03380 -0.00007 0.00074 0.00140 0.00214 2.03594 R9 2.48876 -0.00112 0.00082 -0.00285 -0.00204 2.48673 R10 2.03213 -0.00009 0.00051 0.00089 0.00140 2.03353 R11 2.02777 0.00017 0.00008 0.00081 0.00089 2.02866 R12 2.03371 0.00003 0.00083 0.00187 0.00270 2.03641 R13 2.48912 -0.00140 0.00089 -0.00329 -0.00240 2.48671 R14 2.03208 -0.00005 0.00057 0.00112 0.00169 2.03377 R15 2.02782 0.00011 0.00008 0.00064 0.00072 2.02854 A1 1.87376 -0.00025 -0.00007 -0.00431 -0.00441 1.86935 A2 1.90239 0.00023 -0.00126 0.00067 -0.00058 1.90181 A3 1.90490 0.00023 0.00214 0.00821 0.01033 1.91523 A4 1.90472 0.00007 0.00010 -0.00187 -0.00177 1.90295 A5 1.91469 0.00001 0.00094 0.00034 0.00126 1.91595 A6 1.96130 -0.00029 -0.00176 -0.00311 -0.00488 1.95642 A7 1.90462 0.00019 0.00080 0.00051 0.00129 1.90591 A8 1.90064 0.00060 -0.00190 0.00385 0.00196 1.90259 A9 1.96373 -0.00091 -0.00099 -0.00535 -0.00634 1.95739 A10 1.87227 -0.00030 0.00001 -0.00277 -0.00277 1.86951 A11 1.91507 0.00018 0.00043 -0.00202 -0.00160 1.91347 A12 1.90523 0.00027 0.00169 0.00593 0.00761 1.91285 A13 2.02487 -0.00028 -0.00273 -0.00777 -0.01049 2.01438 A14 2.17074 0.00085 0.00192 0.00966 0.01158 2.18232 A15 2.08754 -0.00057 0.00080 -0.00187 -0.00107 2.08648 A16 2.12762 0.00017 0.00229 0.00598 0.00827 2.13589 A17 2.12354 0.00020 0.00113 0.00418 0.00532 2.12886 A18 2.03202 -0.00036 -0.00342 -0.01017 -0.01359 2.01844 A19 2.02467 -0.00017 -0.00239 -0.00683 -0.00922 2.01545 A20 2.17279 0.00037 0.00235 0.00804 0.01039 2.18319 A21 2.08569 -0.00020 0.00004 -0.00119 -0.00115 2.08454 A22 2.12702 0.00031 0.00221 0.00680 0.00901 2.13602 A23 2.12409 0.00005 0.00126 0.00340 0.00466 2.12874 A24 2.03208 -0.00036 -0.00347 -0.01020 -0.01367 2.01842 D1 1.13121 0.00011 0.00934 -0.03418 -0.02484 1.10637 D2 -0.90737 0.00003 0.00994 -0.03331 -0.02336 -0.93073 D3 -3.02205 -0.00014 0.00979 -0.03997 -0.03018 -3.05223 D4 -3.11057 -0.00002 0.00859 -0.04002 -0.03144 3.14118 D5 1.13404 -0.00010 0.00920 -0.03915 -0.02995 1.10409 D6 -0.98064 -0.00027 0.00904 -0.04581 -0.03677 -1.01742 D7 -0.98268 -0.00015 0.00867 -0.04297 -0.03430 -1.01698 D8 -3.02126 -0.00023 0.00928 -0.04210 -0.03281 -3.05407 D9 1.14725 -0.00040 0.00912 -0.04876 -0.03964 1.10761 D10 -2.04043 0.00010 0.00950 0.11082 0.12033 -1.92009 D11 1.09295 0.00014 0.00922 0.11440 0.12363 1.21659 D12 2.19423 0.00026 0.00784 0.11104 0.11888 2.31311 D13 -0.95557 0.00031 0.00756 0.11463 0.12217 -0.83340 D14 0.07202 0.00036 0.00824 0.11528 0.12352 0.19554 D15 -3.07779 0.00041 0.00796 0.11886 0.12682 -2.95097 D16 0.06886 0.00044 0.00742 0.11362 0.12103 0.18988 D17 -3.08089 0.00048 0.00714 0.11729 0.12441 -2.95648 D18 2.19285 0.00019 0.00807 0.10922 0.11729 2.31014 D19 -0.95689 0.00023 0.00779 0.11288 0.12067 -0.83622 D20 -2.04319 0.00008 0.00930 0.10815 0.11746 -1.92573 D21 1.09025 0.00013 0.00902 0.11182 0.12084 1.21110 D22 0.01011 0.00007 0.00020 0.00192 0.00212 0.01223 D23 -3.13146 0.00007 0.00008 0.00178 0.00185 -3.12962 D24 -3.13997 0.00012 -0.00010 0.00560 0.00550 -3.13447 D25 0.00164 0.00012 -0.00022 0.00545 0.00523 0.00688 D26 0.01057 0.00004 0.00044 0.00142 0.00186 0.01243 D27 -3.13113 0.00005 0.00028 0.00156 0.00184 -3.12929 D28 -3.13944 0.00009 0.00015 0.00518 0.00533 -3.13411 D29 0.00204 0.00010 -0.00001 0.00532 0.00531 0.00736 Item Value Threshold Converged? Maximum Force 0.001402 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.271470 0.001800 NO RMS Displacement 0.096091 0.001200 NO Predicted change in Energy=-2.883573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393493 -0.212231 0.034393 2 1 0 -1.951695 -0.060054 0.952455 3 1 0 -0.579123 0.505172 0.033299 4 6 0 -0.808045 -1.636386 0.034904 5 1 0 -1.620396 -2.356293 0.036421 6 1 0 -0.245980 -1.787190 0.950841 7 6 0 -2.296171 0.033630 -1.161110 8 1 0 -2.558454 -0.842629 -1.730417 9 6 0 -2.763681 1.208383 -1.525844 10 1 0 -2.525890 2.113459 -0.994546 11 1 0 -3.408874 1.324468 -2.375959 12 6 0 0.093451 -1.885965 -1.163540 13 1 0 0.351304 -1.012441 -1.739504 14 6 0 0.564957 -3.060489 -1.523817 15 1 0 0.332595 -3.964124 -0.987434 16 1 0 1.208289 -3.177860 -2.375085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085166 0.000000 3 H 1.085296 1.745933 0.000000 4 C 1.539794 2.152826 2.153759 0.000000 5 H 2.156036 2.494312 3.045036 1.085441 0.000000 6 H 2.153406 2.427440 2.491544 1.085173 1.746156 7 C 1.518059 2.143501 2.144113 2.536517 2.757261 8 H 2.206602 2.859787 2.974057 2.609662 2.508555 9 C 2.515929 2.900038 2.774477 3.788556 4.056438 10 H 2.783860 2.973999 2.726344 4.251129 4.675629 11 H 3.497571 3.888266 3.805688 4.619873 4.750393 12 C 2.539179 3.463237 2.757230 1.520280 2.144385 13 H 2.613688 3.668445 2.512304 2.209506 2.974466 14 C 3.791585 4.633366 4.055548 2.518495 2.775969 15 H 4.254434 4.921678 4.674156 2.786503 2.729024 16 H 4.622750 5.547859 4.749725 3.499971 3.806809 6 7 8 9 10 6 H 0.000000 7 C 3.461070 0.000000 8 H 3.664543 1.077373 0.000000 9 C 4.631009 1.315919 2.071381 0.000000 10 H 4.919104 2.099097 3.046478 1.076098 0.000000 11 H 5.545621 2.092900 2.415833 1.073520 1.819470 12 C 2.143729 3.065150 2.905598 4.227228 4.783817 13 H 2.862680 2.904811 2.914723 3.831558 4.313289 14 C 2.898766 4.229797 3.836311 5.413234 6.050059 15 H 2.971649 4.787756 4.319018 6.052408 6.716250 16 H 3.887242 4.905981 4.478533 5.978034 6.621786 11 12 13 14 15 11 H 0.000000 12 C 4.903379 0.000000 13 H 4.472713 1.077621 0.000000 14 C 5.978740 1.315912 2.070428 0.000000 15 H 6.625391 2.099273 3.046046 1.076223 0.000000 16 H 6.448966 2.092773 2.414007 1.073457 1.819513 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739068 0.905270 0.220318 2 1 0 1.208169 1.823395 -0.118173 3 1 0 0.785404 0.904045 1.304623 4 6 0 -0.736675 0.905767 -0.219172 5 1 0 -0.786228 0.907415 -1.303481 6 1 0 -1.207219 1.821640 0.123411 7 6 0 1.497605 -0.290131 -0.327532 8 1 0 0.980799 -0.859370 -1.082258 9 6 0 2.705243 -0.654856 0.046939 10 1 0 3.259859 -0.123624 0.800716 11 1 0 3.201013 -1.504895 -0.382119 12 6 0 -1.497252 -0.292779 0.325129 13 1 0 -0.979737 -0.868810 1.074550 14 6 0 -2.707190 -0.653066 -0.046179 15 1 0 -3.264145 -0.116616 -0.794696 16 1 0 -3.202712 -1.504409 0.380414 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7817754 1.6732972 1.4981837 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4658828223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.686520002 A.U. after 12 cycles Convg = 0.7046D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000677022 0.000575161 0.000176837 2 1 -0.000954753 -0.000114489 -0.000070242 3 1 -0.000181131 0.000687274 0.000402089 4 6 0.000333985 -0.001433891 -0.000574157 5 1 0.000062260 -0.000371441 0.000508817 6 1 0.000819490 0.000158628 -0.000008422 7 6 -0.000702918 -0.000977743 -0.000959086 8 1 -0.000849800 0.000941106 0.000379709 9 6 0.000151699 0.001742795 -0.000373646 10 1 0.000613938 -0.001003683 0.000362687 11 1 -0.000013315 -0.000971258 -0.000045053 12 6 0.000262442 0.001551549 -0.000627301 13 1 0.000668784 -0.000901570 0.000636492 14 6 -0.000325219 -0.001917171 -0.000038105 15 1 -0.000578632 0.001062375 0.000323955 16 1 0.000016147 0.000972358 -0.000094570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001917171 RMS 0.000744923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001398925 RMS 0.000580655 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -5.42D-04 DEPred=-2.88D-04 R= 1.88D+00 SS= 1.41D+00 RLast= 4.33D-01 DXNew= 1.4270D+00 1.2996D+00 Trust test= 1.88D+00 RLast= 4.33D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 0 Eigenvalues --- -0.20774 0.00017 0.00237 0.00432 0.01258 Eigenvalues --- 0.01323 0.02670 0.02681 0.02682 0.02683 Eigenvalues --- 0.03989 0.04768 0.05321 0.05621 0.09305 Eigenvalues --- 0.09359 0.12730 0.12943 0.15998 0.16000 Eigenvalues --- 0.16000 0.16017 0.16053 0.18893 0.21976 Eigenvalues --- 0.22067 0.22362 0.28063 0.28528 0.29007 Eigenvalues --- 0.31847 0.31854 0.31860 0.32633 0.36535 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37253 Eigenvalues --- 0.53919 0.60681 Use linear search instead of GDIIS. RFO step: Lambda=-2.07810756D-01 EMin=-2.07740025D-01 Mixed 1 eigenvectors in step. Raw Step.Grad= 2.30D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 5.59D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.27018639 RMS(Int)= 0.02467188 Iteration 2 RMS(Cart)= 0.04008158 RMS(Int)= 0.00120047 Iteration 3 RMS(Cart)= 0.00096900 RMS(Int)= 0.00095970 Iteration 4 RMS(Cart)= 0.00000138 RMS(Int)= 0.00095970 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05067 0.00042 0.00000 -0.03780 -0.03780 2.01287 R2 2.05091 0.00032 0.00000 -0.02027 -0.02027 2.03064 R3 2.90979 0.00129 0.00000 0.01582 0.01582 2.92561 R4 2.86872 0.00093 0.00000 0.09897 0.09897 2.96768 R5 2.05119 0.00020 0.00000 -0.01884 -0.01884 2.03235 R6 2.05068 0.00040 0.00000 -0.04467 -0.04467 2.00601 R7 2.87291 -0.00026 0.00000 0.02611 0.02611 2.89902 R8 2.03594 -0.00076 0.00000 -0.04705 -0.04705 1.98889 R9 2.48673 -0.00046 0.00000 0.05455 0.05455 2.54127 R10 2.03353 -0.00053 0.00000 -0.02985 -0.02985 2.00368 R11 2.02866 -0.00006 0.00000 -0.01795 -0.01795 2.01071 R12 2.03641 -0.00091 0.00000 -0.06444 -0.06444 1.97197 R13 2.48671 -0.00048 0.00000 0.06978 0.06978 2.55650 R14 2.03377 -0.00061 0.00000 -0.03822 -0.03822 1.99555 R15 2.02854 -0.00002 0.00000 -0.01134 -0.01134 2.01720 A1 1.86935 0.00006 0.00000 0.03816 0.03630 1.90565 A2 1.90181 0.00029 0.00000 0.00914 0.01163 1.91344 A3 1.91523 -0.00077 0.00000 -0.12442 -0.12431 1.79092 A4 1.90295 -0.00007 0.00000 0.00281 0.00193 1.90488 A5 1.91595 -0.00018 0.00000 -0.01202 -0.01424 1.90171 A6 1.95642 0.00065 0.00000 0.08519 0.08526 2.04169 A7 1.90591 -0.00023 0.00000 -0.03473 -0.03727 1.86864 A8 1.90259 0.00035 0.00000 -0.03450 -0.03187 1.87072 A9 1.95739 0.00028 0.00000 0.11593 0.11610 2.07348 A10 1.86951 0.00003 0.00000 0.03637 0.03564 1.90515 A11 1.91347 0.00013 0.00000 0.01129 0.01011 1.92358 A12 1.91285 -0.00057 0.00000 -0.09788 -0.09604 1.81680 A13 2.01438 0.00130 0.00000 0.16426 0.16416 2.17854 A14 2.18232 -0.00106 0.00000 -0.19353 -0.19360 1.98872 A15 2.08648 -0.00024 0.00000 0.02918 0.02913 2.11560 A16 2.13589 -0.00084 0.00000 -0.11287 -0.11288 2.02301 A17 2.12886 -0.00056 0.00000 -0.08459 -0.08460 2.04427 A18 2.01844 0.00140 0.00000 0.19747 0.19746 2.21590 A19 2.01545 0.00116 0.00000 0.13804 0.13795 2.15340 A20 2.18319 -0.00135 0.00000 -0.17026 -0.17034 2.01285 A21 2.08454 0.00018 0.00000 0.03213 0.03207 2.11661 A22 2.13602 -0.00082 0.00000 -0.12678 -0.12679 2.00924 A23 2.12874 -0.00058 0.00000 -0.06954 -0.06955 2.05920 A24 2.01842 0.00140 0.00000 0.19632 0.19632 2.21474 D1 1.10637 -0.00028 0.00000 -0.05315 -0.05263 1.05373 D2 -0.93073 -0.00038 0.00000 -0.05781 -0.05786 -0.98859 D3 -3.05223 -0.00009 0.00000 0.01369 0.01381 -3.03842 D4 3.14118 -0.00009 0.00000 -0.00086 -0.00094 3.14024 D5 1.10409 -0.00019 0.00000 -0.00553 -0.00617 1.09792 D6 -1.01742 0.00011 0.00000 0.06598 0.06550 -0.95192 D7 -1.01698 0.00007 0.00000 0.04186 0.04238 -0.97460 D8 -3.05407 -0.00003 0.00000 0.03719 0.03715 -3.01692 D9 1.10761 0.00026 0.00000 0.10870 0.10882 1.21643 D10 -1.92009 0.00027 0.00000 0.03636 0.03870 -1.88139 D11 1.21659 0.00020 0.00000 0.01484 0.01649 1.23308 D12 2.31311 0.00077 0.00000 0.07066 0.07013 2.38324 D13 -0.83340 0.00069 0.00000 0.04915 0.04793 -0.78547 D14 0.19554 0.00054 0.00000 0.01852 0.01775 0.21328 D15 -2.95097 0.00047 0.00000 -0.00299 -0.00446 -2.95543 D16 0.18988 0.00060 0.00000 0.01562 0.01388 0.20376 D17 -2.95648 0.00053 0.00000 -0.00629 -0.00857 -2.96505 D18 2.31014 0.00059 0.00000 0.05679 0.05796 2.36810 D19 -0.83622 0.00051 0.00000 0.03487 0.03550 -0.80071 D20 -1.92573 0.00036 0.00000 0.05019 0.05157 -1.87416 D21 1.21110 0.00029 0.00000 0.02827 0.02911 1.24021 D22 0.01223 0.00016 0.00000 0.01264 0.01210 0.02432 D23 -3.12962 0.00014 0.00000 0.00899 0.00845 -3.12117 D24 -3.13447 0.00009 0.00000 -0.00938 -0.00884 3.13988 D25 0.00688 0.00006 0.00000 -0.01303 -0.01249 -0.00561 D26 0.01243 0.00014 0.00000 0.01467 0.01425 0.02668 D27 -3.12929 0.00012 0.00000 0.00930 0.00888 -3.12041 D28 -3.13411 0.00007 0.00000 -0.00782 -0.00740 -3.14151 D29 0.00736 0.00004 0.00000 -0.01318 -0.01277 -0.00541 Item Value Threshold Converged? Maximum Force 0.001399 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.682180 0.001800 NO RMS Displacement 0.279059 0.001200 NO Predicted change in Energy=-3.972906D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438884 -0.232636 -0.130554 2 1 0 -2.029445 -0.142332 0.751296 3 1 0 -0.692575 0.540465 -0.136475 4 6 0 -0.739383 -1.613645 -0.148972 5 1 0 -1.513837 -2.359834 -0.141090 6 1 0 -0.172793 -1.690175 0.745443 7 6 0 -2.479651 0.054122 -1.271092 8 1 0 -2.868103 -0.671857 -1.926657 9 6 0 -2.880305 1.336261 -1.334642 10 1 0 -2.435759 1.995872 -0.633552 11 1 0 -3.600597 1.583216 -2.077836 12 6 0 0.274580 -1.913799 -1.260385 13 1 0 0.653735 -1.184972 -1.903804 14 6 0 0.682531 -3.201244 -1.339348 15 1 0 0.236091 -3.856554 -0.641931 16 1 0 1.403191 -3.453439 -2.085344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065165 0.000000 3 H 1.074569 1.744010 0.000000 4 C 1.548168 2.153951 2.154655 0.000000 5 H 2.128544 2.445306 3.014337 1.075471 0.000000 6 H 2.120089 2.417232 2.454325 1.061536 1.741488 7 C 1.570431 2.081185 2.171986 2.658784 2.834941 8 H 2.337000 2.855727 3.067149 2.928921 2.805629 9 C 2.447235 2.694687 2.618216 3.832923 4.117392 10 H 2.492592 2.579692 2.324647 4.017601 4.479357 11 H 3.429611 3.667427 3.648672 4.703932 4.863456 12 C 2.653071 3.534613 2.867399 1.534097 2.156433 13 H 2.903518 3.916135 2.813031 2.281223 3.030814 14 C 3.843725 4.591574 4.163918 2.441170 2.639664 15 H 4.024901 4.568280 4.522354 2.495036 2.356535 16 H 4.719340 5.549140 4.913410 3.424179 3.672213 6 7 8 9 10 6 H 0.000000 7 C 3.525703 0.000000 8 H 3.929604 1.052477 0.000000 9 C 4.562531 1.344783 2.093602 0.000000 10 H 4.539778 2.044205 2.995967 1.060300 0.000000 11 H 5.516868 2.060458 2.375870 1.064023 1.900813 12 C 2.067244 3.385057 3.444241 4.530088 4.798373 13 H 2.820796 3.428380 3.559095 4.378356 4.612622 14 C 2.713165 4.538883 4.398833 5.769122 6.101794 15 H 2.604840 4.802550 4.629130 6.095662 6.433486 16 H 3.688656 5.295512 5.099641 6.469398 6.822040 11 12 13 14 15 11 H 0.000000 12 C 5.283402 0.000000 13 H 5.078632 1.043521 0.000000 14 C 6.463870 1.352839 2.093989 0.000000 15 H 6.809780 2.039183 2.983974 1.055998 0.000000 16 H 7.099708 2.079618 2.395951 1.067456 1.899491 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750184 0.763351 0.176066 2 1 0 1.203639 1.635921 -0.233295 3 1 0 0.851988 0.781155 1.245653 4 6 0 -0.753778 0.738046 -0.190382 5 1 0 -0.816832 0.722083 -1.263884 6 1 0 -1.179673 1.641072 0.170196 7 6 0 1.643969 -0.391108 -0.402403 8 1 0 1.344639 -1.063335 -1.154878 9 6 0 2.878385 -0.443901 0.128512 10 1 0 3.090859 0.273901 0.879412 11 1 0 3.533830 -1.196069 -0.241326 12 6 0 -1.642215 -0.359542 0.409147 13 1 0 -1.335777 -0.986099 1.185328 14 6 0 -2.885529 -0.449173 -0.116504 15 1 0 -3.092317 0.231213 -0.897175 16 1 0 -3.546456 -1.185890 0.283351 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9372971 1.4734764 1.3903806 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.5077378081 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.661819357 A.U. after 13 cycles Convg = 0.3849D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008778157 -0.017619739 -0.031804128 2 1 0.000622816 -0.002201357 0.017943165 3 1 0.002149796 0.005993550 -0.000380750 4 6 -0.004945883 0.021016246 -0.012640512 5 1 -0.000268039 -0.007943099 -0.000228668 6 1 0.003142904 -0.002273586 0.019800498 7 6 0.020369707 0.054261010 0.027156392 8 1 -0.001147841 -0.016536081 -0.006217590 9 6 0.007253983 -0.060911689 -0.012064320 10 1 -0.005439183 0.019362871 -0.001020440 11 1 -0.004638926 0.017103560 0.001170473 12 6 -0.010726291 -0.063976059 0.018352342 13 1 0.005404062 0.020763428 -0.012082274 14 6 -0.009377491 0.069717392 -0.012223619 15 1 0.004112663 -0.022364599 0.001333550 16 1 0.002265878 -0.014391848 0.002905881 ------------------------------------------------------------------- Cartesian Forces: Max 0.069717392 RMS 0.021838006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.034886720 RMS 0.011908591 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00016 0.00237 0.00420 0.01176 0.01235 Eigenvalues --- 0.02669 0.02681 0.02682 0.02682 0.03485 Eigenvalues --- 0.04088 0.05240 0.05360 0.09970 0.10271 Eigenvalues --- 0.12945 0.13349 0.14555 0.15995 0.16000 Eigenvalues --- 0.16010 0.16017 0.16074 0.20629 0.22025 Eigenvalues --- 0.22229 0.22616 0.28072 0.28529 0.29086 Eigenvalues --- 0.31854 0.31857 0.31996 0.33285 0.37212 Eigenvalues --- 0.37230 0.37230 0.37230 0.37252 0.38114 Eigenvalues --- 0.53972 0.61839 RFO step: Lambda=-1.53502667D-03 EMin= 1.57379658D-04 Quartic linear search produced a step of -0.95789. Iteration 1 RMS(Cart)= 0.33901659 RMS(Int)= 0.04341311 Iteration 2 RMS(Cart)= 0.09321371 RMS(Int)= 0.00227885 Iteration 3 RMS(Cart)= 0.00354358 RMS(Int)= 0.00015491 Iteration 4 RMS(Cart)= 0.00001079 RMS(Int)= 0.00015469 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01287 0.01432 0.03621 0.00173 0.03793 2.05080 R2 2.03064 0.00581 0.01942 0.00067 0.02008 2.05073 R3 2.92561 -0.00525 -0.01516 0.00569 -0.00947 2.91615 R4 2.96768 -0.01500 -0.09480 -0.00140 -0.09620 2.87148 R5 2.03235 0.00570 0.01805 0.00020 0.01824 2.05059 R6 2.00601 0.01852 0.04279 0.00112 0.04390 2.04992 R7 2.89902 -0.00225 -0.02501 -0.00397 -0.02898 2.87005 R8 1.98889 0.01570 0.04507 -0.00229 0.04277 2.03166 R9 2.54127 -0.02190 -0.05225 0.00095 -0.05130 2.48997 R10 2.00368 0.00909 0.02860 -0.00153 0.02706 2.03074 R11 2.01071 0.00629 0.01719 -0.00010 0.01709 2.02780 R12 1.97197 0.02392 0.06173 -0.00315 0.05857 2.03054 R13 2.55650 -0.03181 -0.06684 0.00177 -0.06508 2.49142 R14 1.99555 0.01302 0.03661 -0.00193 0.03468 2.03023 R15 2.01720 0.00290 0.01086 0.00027 0.01114 2.02834 A1 1.90565 -0.00247 -0.03477 -0.00748 -0.04225 1.86340 A2 1.91344 -0.00423 -0.01114 0.00287 -0.00844 1.90501 A3 1.79092 0.01309 0.11908 0.00995 0.12922 1.92014 A4 1.90488 0.00643 -0.00185 -0.00506 -0.00712 1.89776 A5 1.90171 0.00035 0.01364 -0.00202 0.01143 1.91314 A6 2.04169 -0.01281 -0.08167 0.00177 -0.08003 1.96166 A7 1.86864 0.01068 0.03570 -0.00383 0.03132 1.89996 A8 1.87072 0.00194 0.03053 0.00604 0.03670 1.90742 A9 2.07348 -0.02074 -0.11121 -0.00064 -0.11208 1.96140 A10 1.90515 -0.00481 -0.03414 -0.00280 -0.03674 1.86841 A11 1.92358 0.00117 -0.00968 -0.00568 -0.01581 1.90778 A12 1.81680 0.01199 0.09200 0.00733 0.09967 1.91648 A13 2.17854 -0.02558 -0.15725 -0.00082 -0.15813 2.02042 A14 1.98872 0.03489 0.18545 0.00200 0.18739 2.17611 A15 2.11560 -0.00930 -0.02790 -0.00099 -0.02894 2.08666 A16 2.02301 0.01288 0.10812 0.00301 0.11113 2.13414 A17 2.04427 0.01024 0.08103 0.00075 0.08179 2.12605 A18 2.21590 -0.02312 -0.18915 -0.00376 -0.19291 2.02299 A19 2.15340 -0.02069 -0.13214 -0.00144 -0.13363 2.01977 A20 2.01285 0.02980 0.16317 0.00047 0.16358 2.17643 A21 2.11661 -0.00910 -0.03072 0.00116 -0.02962 2.08699 A22 2.00924 0.01508 0.12145 0.00355 0.12500 2.13423 A23 2.05920 0.00714 0.06662 0.00035 0.06697 2.12617 A24 2.21474 -0.02221 -0.18805 -0.00390 -0.19196 2.02278 D1 1.05373 0.00397 0.05041 -0.07540 -0.02518 1.02855 D2 -0.98859 0.00321 0.05542 -0.07326 -0.01801 -1.00659 D3 -3.03842 -0.00082 -0.01323 -0.08713 -0.10031 -3.13873 D4 3.14024 0.00232 0.00090 -0.08588 -0.08509 3.05515 D5 1.09792 0.00155 0.00591 -0.08373 -0.07791 1.02000 D6 -0.95192 -0.00247 -0.06274 -0.09761 -0.16022 -1.11213 D7 -0.97460 -0.00154 -0.04059 -0.09157 -0.13212 -1.10672 D8 -3.01692 -0.00231 -0.03559 -0.08943 -0.12495 3.14132 D9 1.21643 -0.00634 -0.10424 -0.10330 -0.20725 1.00919 D10 -1.88139 0.00237 -0.03707 0.25144 0.21432 -1.66707 D11 1.23308 0.00252 -0.01580 0.25921 0.24316 1.47624 D12 2.38324 -0.00137 -0.06718 0.25591 0.18890 2.57214 D13 -0.78547 -0.00122 -0.04591 0.26368 0.21773 -0.56774 D14 0.21328 -0.00061 -0.01700 0.26314 0.24633 0.45962 D15 -2.95543 -0.00046 0.00427 0.27091 0.27517 -2.68026 D16 0.20376 0.00031 -0.01330 0.26103 0.24768 0.45145 D17 -2.96505 0.00048 0.00821 0.26906 0.27704 -2.68801 D18 2.36810 -0.00055 -0.05552 0.24996 0.19477 2.56287 D19 -0.80071 -0.00038 -0.03401 0.25799 0.22412 -0.57659 D20 -1.87416 0.00089 -0.04940 0.24801 0.19861 -1.67555 D21 1.24021 0.00105 -0.02789 0.25604 0.22797 1.46818 D22 0.02432 0.00048 -0.01159 0.00953 -0.00221 0.02211 D23 -3.12117 0.00083 -0.00809 0.00876 0.00052 -3.12065 D24 3.13988 0.00031 0.00846 0.01699 0.02560 -3.11770 D25 -0.00561 0.00066 0.01196 0.01622 0.02833 0.02272 D26 0.02668 0.00035 -0.01365 0.00820 -0.00558 0.02110 D27 -3.12041 0.00076 -0.00851 0.00808 -0.00056 -3.12097 D28 -3.14151 0.00029 0.00709 0.01600 0.02322 -3.11828 D29 -0.00541 0.00071 0.01223 0.01588 0.02824 0.02283 Item Value Threshold Converged? Maximum Force 0.034887 0.000450 NO RMS Force 0.011909 0.000300 NO Maximum Displacement 1.116881 0.001800 NO RMS Displacement 0.391832 0.001200 NO Predicted change in Energy=-1.333356D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459525 -0.241876 0.111315 2 1 0 -2.060650 -0.155529 1.010724 3 1 0 -0.712876 0.544295 0.157174 4 6 0 -0.741589 -1.607857 0.111512 5 1 0 -1.486579 -2.395669 0.154432 6 1 0 -0.135574 -1.693994 1.007085 7 6 0 -2.331372 -0.046275 -1.117738 8 1 0 -2.700593 -0.945678 -1.576663 9 6 0 -2.646889 1.123952 -1.634637 10 1 0 -2.284717 2.048882 -1.224579 11 1 0 -3.282887 1.209526 -2.494670 12 6 0 0.127147 -1.804715 -1.118604 13 1 0 0.488274 -0.905678 -1.583260 14 6 0 0.448923 -2.976286 -1.630528 15 1 0 0.095038 -3.901212 -1.213984 16 1 0 1.082664 -3.062438 -2.492519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085239 0.000000 3 H 1.085197 1.742067 0.000000 4 C 1.543158 2.158184 2.152828 0.000000 5 H 2.154394 2.465973 3.040068 1.085126 0.000000 6 H 2.159605 2.464306 2.462837 1.084769 1.744872 7 C 1.519522 2.148389 2.143292 2.544996 2.802096 8 H 2.210171 2.780006 3.029394 2.669478 2.563785 9 C 2.514691 2.996445 2.699443 3.760583 4.115194 10 H 2.777252 3.147414 2.577539 4.187854 4.721517 11 H 3.496052 3.955380 3.752302 4.603046 4.820985 12 C 2.544149 3.469915 2.801981 1.518763 2.138681 13 H 2.665733 3.713285 2.564038 2.208590 3.023192 14 C 3.762072 4.607693 4.115841 2.514880 2.696176 15 H 4.190921 4.860706 4.721793 2.777834 2.576962 16 H 4.604155 5.532021 4.822174 3.496382 3.748592 6 7 8 9 10 6 H 0.000000 7 C 3.471510 0.000000 8 H 3.716861 1.075110 0.000000 9 C 4.607192 1.317637 2.071138 0.000000 10 H 4.858833 2.098398 3.043731 1.074621 0.000000 11 H 5.531573 2.092453 2.413858 1.073068 1.820437 12 C 2.144723 3.022652 2.990631 4.066775 4.547365 13 H 2.778582 2.984240 3.189124 3.735141 4.067868 14 C 2.990470 4.071604 3.747762 5.137706 5.734971 15 H 3.139768 4.556015 4.084393 5.739981 6.408351 16 H 3.950187 4.758456 4.430857 5.671983 6.250801 11 12 13 14 15 11 H 0.000000 12 C 4.754739 0.000000 13 H 4.418870 1.074517 0.000000 14 C 5.673991 1.318402 2.071521 0.000000 15 H 6.258609 2.098911 3.043719 1.074352 0.000000 16 H 6.108005 2.093447 2.414884 1.073349 1.820329 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756551 0.979730 0.152439 2 1 0 1.202042 1.879471 -0.259568 3 1 0 0.896041 1.025475 1.227661 4 6 0 -0.756384 0.979112 -0.151474 5 1 0 -0.898244 1.022145 -1.226426 6 1 0 -1.205827 1.874351 0.264787 7 6 0 1.458751 -0.248818 -0.401215 8 1 0 0.993654 -0.707857 -1.254931 9 6 0 2.566327 -0.765169 0.091557 10 1 0 3.055710 -0.354986 0.955886 11 1 0 3.034216 -1.624853 -0.348326 12 6 0 -1.456182 -0.251507 0.398527 13 1 0 -0.985734 -0.716046 1.245562 14 6 0 -2.568155 -0.763983 -0.090420 15 1 0 -3.063236 -0.347568 -0.948164 16 1 0 -3.034078 -1.626322 0.347034 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5074512 1.8060913 1.5732762 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2375223627 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688429925 A.U. after 13 cycles Convg = 0.4112D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003236381 0.001899723 -0.001994762 2 1 -0.001612799 -0.001347595 -0.000165146 3 1 -0.000671279 0.001385084 -0.000194587 4 6 -0.003144421 -0.002349253 -0.002962565 5 1 0.000488942 -0.001176970 0.000609128 6 1 0.001172285 0.001291393 0.000407451 7 6 0.001059999 0.001848098 0.001213125 8 1 -0.001646457 -0.000674914 0.000815014 9 6 0.000829429 -0.001534415 0.000078620 10 1 0.000347276 -0.000145776 0.000820236 11 1 -0.000033284 -0.000535405 -0.000368592 12 6 -0.000532266 -0.002788354 0.000314018 13 1 0.001891114 0.000968144 0.000470394 14 6 -0.000825401 0.002574375 0.000247050 15 1 -0.000470241 -0.000017331 0.000902731 16 1 -0.000089277 0.000603196 -0.000192116 ------------------------------------------------------------------- Cartesian Forces: Max 0.003236381 RMS 0.001370331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003518147 RMS 0.000893338 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 6 DE= -1.91D-03 DEPred=-1.33D-03 R= 1.43D+00 SS= 1.41D+00 RLast= 9.40D-01 DXNew= 2.1856D+00 2.8186D+00 Trust test= 1.43D+00 RLast= 9.40D-01 DXMaxT set to 2.19D+00 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01940 0.00091 0.00237 0.00644 0.01256 Eigenvalues --- 0.01317 0.02681 0.02682 0.02682 0.02971 Eigenvalues --- 0.03937 0.05108 0.05313 0.06415 0.09142 Eigenvalues --- 0.09397 0.12782 0.12830 0.15627 0.15999 Eigenvalues --- 0.16000 0.16011 0.16028 0.18570 0.21824 Eigenvalues --- 0.21984 0.22316 0.25612 0.28358 0.28566 Eigenvalues --- 0.31846 0.31855 0.31990 0.33067 0.36149 Eigenvalues --- 0.37219 0.37229 0.37230 0.37230 0.37261 Eigenvalues --- 0.53873 0.59423 RFO step: Lambda=-2.03808616D-02 EMin=-1.93987767D-02 Mixed 1 eigenvectors in step. Raw Step.Grad= 2.67D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.60D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.17473226 RMS(Int)= 0.01159957 Iteration 2 RMS(Cart)= 0.01680190 RMS(Int)= 0.00188849 Iteration 3 RMS(Cart)= 0.00017758 RMS(Int)= 0.00188282 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00188282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05080 0.00065 0.00000 -0.00057 -0.00057 2.05024 R2 2.05073 0.00053 0.00000 0.00342 0.00342 2.05415 R3 2.91615 0.00009 0.00000 -0.04336 -0.04336 2.87278 R4 2.87148 -0.00252 0.00000 -0.14006 -0.14006 2.73142 R5 2.05059 0.00054 0.00000 0.00713 0.00713 2.05772 R6 2.04992 0.00089 0.00000 0.00454 0.00454 2.05445 R7 2.87005 -0.00160 0.00000 -0.05312 -0.05312 2.81693 R8 2.03166 0.00078 0.00000 0.04354 0.04354 2.07520 R9 2.48997 -0.00245 0.00000 -0.04258 -0.04258 2.44740 R10 2.03074 0.00030 0.00000 0.02519 0.02519 2.05593 R11 2.02780 0.00027 0.00000 0.00914 0.00914 2.03695 R12 2.03054 0.00124 0.00000 0.05735 0.05735 2.08789 R13 2.49142 -0.00352 0.00000 -0.05947 -0.05947 2.43195 R14 2.03023 0.00052 0.00000 0.03179 0.03179 2.06202 R15 2.02834 0.00005 0.00000 0.00357 0.00357 2.03191 A1 1.86340 0.00026 0.00000 0.04510 0.04579 1.90919 A2 1.90501 0.00013 0.00000 -0.04679 -0.05144 1.85356 A3 1.92014 -0.00061 0.00000 -0.01142 -0.01845 1.90169 A4 1.89776 0.00121 0.00000 0.08651 0.08801 1.98577 A5 1.91314 0.00000 0.00000 0.03102 0.03342 1.94655 A6 1.96166 -0.00090 0.00000 -0.09624 -0.09847 1.86319 A7 1.89996 0.00095 0.00000 0.09937 0.10109 2.00105 A8 1.90742 -0.00011 0.00000 -0.06720 -0.07079 1.83663 A9 1.96140 -0.00106 0.00000 -0.07770 -0.08033 1.88108 A10 1.86841 -0.00003 0.00000 0.01323 0.01519 1.88360 A11 1.90778 0.00053 0.00000 0.04688 0.04816 1.95594 A12 1.91648 -0.00022 0.00000 -0.00918 -0.01654 1.89993 A13 2.02042 -0.00005 0.00000 -0.10498 -0.10513 1.91529 A14 2.17611 -0.00022 0.00000 0.06682 0.06665 2.24276 A15 2.08666 0.00027 0.00000 0.03822 0.03802 2.12468 A16 2.13414 -0.00075 0.00000 0.03605 0.03605 2.17019 A17 2.12605 -0.00018 0.00000 0.04239 0.04239 2.16844 A18 2.02299 0.00093 0.00000 -0.07843 -0.07843 1.94456 A19 2.01977 0.00020 0.00000 -0.07853 -0.07873 1.94103 A20 2.17643 -0.00033 0.00000 0.07432 0.07410 2.25053 A21 2.08699 0.00012 0.00000 0.00428 0.00404 2.09103 A22 2.13423 -0.00076 0.00000 0.03535 0.03535 2.16958 A23 2.12617 -0.00023 0.00000 0.04124 0.04124 2.16741 A24 2.02278 0.00099 0.00000 -0.07659 -0.07659 1.94619 D1 1.02855 -0.00067 0.00000 -0.01493 -0.01323 1.01532 D2 -1.00659 -0.00112 0.00000 -0.04920 -0.04484 -1.05143 D3 -3.13873 -0.00004 0.00000 0.06219 0.06191 -3.07682 D4 3.05515 0.00037 0.00000 0.06103 0.06125 3.11639 D5 1.02000 -0.00007 0.00000 0.02675 0.02964 1.04964 D6 -1.11213 0.00101 0.00000 0.13815 0.13639 -0.97574 D7 -1.10672 0.00062 0.00000 0.09738 0.09477 -1.01195 D8 3.14132 0.00018 0.00000 0.06311 0.06317 -3.07870 D9 1.00919 0.00126 0.00000 0.17450 0.16992 1.17910 D10 -1.66707 0.00114 0.00000 0.15989 0.15828 -1.50879 D11 1.47624 0.00086 0.00000 0.12443 0.12386 1.60010 D12 2.57214 0.00119 0.00000 0.09343 0.09295 2.66509 D13 -0.56774 0.00091 0.00000 0.05797 0.05852 -0.50921 D14 0.45962 0.00025 0.00000 0.02596 0.02650 0.48611 D15 -2.68026 -0.00003 0.00000 -0.00950 -0.00793 -2.68818 D16 0.45145 0.00024 0.00000 0.01729 0.01784 0.46929 D17 -2.68801 -0.00006 0.00000 -0.02318 -0.02200 -2.71001 D18 2.56287 0.00111 0.00000 0.12439 0.12400 2.68687 D19 -0.57659 0.00081 0.00000 0.08391 0.08416 -0.49243 D20 -1.67555 0.00126 0.00000 0.16248 0.16137 -1.51418 D21 1.46818 0.00096 0.00000 0.12201 0.12153 1.58971 D22 0.02211 -0.00003 0.00000 -0.05424 -0.05354 -0.03143 D23 -3.12065 -0.00004 0.00000 -0.05164 -0.05094 3.11159 D24 -3.11770 -0.00032 0.00000 -0.09082 -0.09152 3.07397 D25 0.02272 -0.00034 0.00000 -0.08822 -0.08892 -0.06620 D26 0.02110 0.00002 0.00000 -0.04063 -0.04019 -0.01909 D27 -3.12097 -0.00002 0.00000 -0.04311 -0.04267 3.11954 D28 -3.11828 -0.00029 0.00000 -0.08247 -0.08291 3.08199 D29 0.02283 -0.00034 0.00000 -0.08495 -0.08539 -0.06256 Item Value Threshold Converged? Maximum Force 0.003518 0.000450 NO RMS Force 0.000893 0.000300 NO Maximum Displacement 0.571470 0.001800 NO RMS Displacement 0.172944 0.001200 NO Predicted change in Energy=-5.865027D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383307 -0.207224 0.126602 2 1 0 -1.979449 -0.111087 1.027970 3 1 0 -0.606438 0.553077 0.124961 4 6 0 -0.848298 -1.630171 0.121667 5 1 0 -1.614396 -2.403534 0.148175 6 1 0 -0.255268 -1.715482 1.028848 7 6 0 -2.248928 -0.083582 -1.024315 8 1 0 -2.675910 -1.063964 -1.274254 9 6 0 -2.556685 0.983402 -1.690746 10 1 0 -2.207250 1.983603 -1.443496 11 1 0 -3.193128 0.992701 -2.560651 12 6 0 0.051924 -1.773853 -1.057742 13 1 0 0.493846 -0.802533 -1.344041 14 6 0 0.374931 -2.838924 -1.703874 15 1 0 0.025765 -3.841335 -1.451058 16 1 0 1.021386 -2.851645 -2.562987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084939 0.000000 3 H 1.087008 1.772484 0.000000 4 C 1.520210 2.099645 2.196606 0.000000 5 H 2.208539 2.482462 3.123790 1.088898 0.000000 6 H 2.088387 2.355183 2.467122 1.087171 1.759610 7 C 1.445406 2.070085 2.103318 2.380542 2.675732 8 H 2.089790 2.587135 2.975792 2.368407 2.223638 9 C 2.469243 2.987060 2.699154 3.610290 3.967477 10 H 2.818477 3.247731 2.658770 4.166035 4.704451 11 H 3.454938 3.945829 3.754563 4.424084 4.622180 12 C 2.432465 3.352829 2.691993 1.490654 2.151129 13 H 2.457821 3.495958 2.281725 2.152820 3.038848 14 C 3.656212 4.521856 3.976605 2.507981 2.752648 15 H 4.204909 4.907262 4.711090 2.850736 2.704616 16 H 4.473186 5.423158 4.633249 3.492145 3.807695 6 7 8 9 10 6 H 0.000000 7 C 3.294428 0.000000 8 H 3.404154 1.098149 0.000000 9 C 4.469529 1.295106 2.092699 0.000000 10 H 4.858595 2.109669 3.088033 1.087952 0.000000 11 H 5.371199 2.100054 2.480363 1.077906 1.789379 12 C 2.109889 2.855180 2.826995 3.848115 4.401266 13 H 2.650518 2.853406 3.181284 3.551831 3.881799 14 C 3.021100 3.865016 3.555656 4.817127 5.476515 15 H 3.278439 4.413281 3.878672 5.477644 6.238294 16 H 3.977686 4.552432 4.304257 5.317046 5.920892 11 12 13 14 15 11 H 0.000000 12 C 4.521385 0.000000 13 H 4.277474 1.104864 0.000000 14 C 5.305324 1.286933 2.071354 0.000000 15 H 5.912730 2.104724 3.076503 1.091174 0.000000 16 H 5.704483 2.089797 2.441923 1.075239 1.790847 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746263 0.978188 0.244634 2 1 0 1.202584 1.881713 -0.145886 3 1 0 0.854005 0.957887 1.326098 4 6 0 -0.698798 0.994779 -0.227131 5 1 0 -0.823230 1.040102 -1.307946 6 1 0 -1.127409 1.899311 0.197200 7 6 0 1.372858 -0.168876 -0.372472 8 1 0 0.872219 -0.398580 -1.322487 9 6 0 2.391612 -0.851958 0.043266 10 1 0 2.956170 -0.624769 0.945098 11 1 0 2.788394 -1.717584 -0.461844 12 6 0 -1.384974 -0.187945 0.366480 13 1 0 -0.905881 -0.494323 1.313753 14 6 0 -2.424336 -0.817329 -0.057550 15 1 0 -2.985999 -0.544502 -0.952403 16 1 0 -2.846600 -1.680417 0.425057 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1278797 2.0147755 1.7195280 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.4354029810 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.672560271 A.U. after 13 cycles Convg = 0.2317D-08 -V/T = 2.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006159200 -0.002055548 0.029633642 2 1 0.000371827 0.007396084 0.003885969 3 1 0.001719964 -0.006443231 0.004373630 4 6 0.027431247 -0.003046216 0.019522473 5 1 -0.001202511 0.008134212 0.000017668 6 1 0.002049107 -0.008682519 0.000724622 7 6 -0.030672480 -0.027378384 -0.020107049 8 1 -0.000511160 0.018119330 -0.008243546 9 6 -0.008141244 0.037263098 -0.021767063 10 1 0.004151260 -0.010453806 0.002357328 11 1 -0.001409715 -0.006896314 0.004134832 12 6 0.011730678 0.045666146 0.004930574 13 1 -0.005536763 -0.018526859 -0.001073173 14 6 0.006665409 -0.051743518 -0.022315485 15 1 -0.002803629 0.011956483 0.001444844 16 1 0.002317210 0.006691043 0.002480735 ------------------------------------------------------------------- Cartesian Forces: Max 0.051743518 RMS 0.016466103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.057557487 RMS 0.012679633 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 ITU= 0 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00090 0.00237 0.00559 0.01311 0.01346 Eigenvalues --- 0.02681 0.02682 0.02682 0.02822 0.04250 Eigenvalues --- 0.04428 0.05450 0.05663 0.08052 0.08696 Eigenvalues --- 0.11584 0.12299 0.13108 0.15966 0.15995 Eigenvalues --- 0.16000 0.16011 0.16164 0.20474 0.21937 Eigenvalues --- 0.22075 0.23594 0.28305 0.28552 0.31677 Eigenvalues --- 0.31851 0.31863 0.33070 0.35934 0.37187 Eigenvalues --- 0.37229 0.37230 0.37230 0.37257 0.38274 Eigenvalues --- 0.54025 0.64087 RFO step: Lambda=-2.20826086D-03 EMin= 9.02024001D-04 Quartic linear search produced a step of -0.91998. Iteration 1 RMS(Cart)= 0.13411662 RMS(Int)= 0.00745014 Iteration 2 RMS(Cart)= 0.01553140 RMS(Int)= 0.00051078 Iteration 3 RMS(Cart)= 0.00012753 RMS(Int)= 0.00050700 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00050700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05024 0.00368 0.00052 0.00479 0.00531 2.05555 R2 2.05415 -0.00328 -0.00315 0.00231 -0.00083 2.05331 R3 2.87278 0.02323 0.03989 0.00696 0.04686 2.91964 R4 2.73142 0.05756 0.12885 -0.00692 0.12193 2.85335 R5 2.05772 -0.00493 -0.00656 0.00212 -0.00444 2.05328 R6 2.05445 0.00240 -0.00417 0.00583 0.00166 2.05611 R7 2.81693 0.01954 0.04887 -0.00959 0.03928 2.85620 R8 2.07520 -0.01410 -0.04005 0.00092 -0.03913 2.03607 R9 2.44740 0.02555 0.03917 -0.00374 0.03543 2.48283 R10 2.05593 -0.00774 -0.02318 -0.00047 -0.02365 2.03228 R11 2.03695 -0.00256 -0.00841 0.00066 -0.00775 2.02920 R12 2.08789 -0.01822 -0.05276 0.00239 -0.05037 2.03752 R13 2.43195 0.03817 0.05471 -0.00589 0.04882 2.48077 R14 2.06202 -0.00975 -0.02925 0.00022 -0.02903 2.03299 R15 2.03191 -0.00067 -0.00329 -0.00006 -0.00335 2.02856 A1 1.90919 0.00172 -0.04213 0.00539 -0.03722 1.87197 A2 1.85356 0.00018 0.04733 -0.00477 0.04438 1.89794 A3 1.90169 -0.00807 0.01698 -0.01781 0.00061 1.90230 A4 1.98577 -0.01803 -0.08097 0.01572 -0.06551 1.92026 A5 1.94655 -0.00615 -0.03074 0.00022 -0.03129 1.91526 A6 1.86319 0.03103 0.09059 -0.00055 0.09091 1.95410 A7 2.00105 -0.01623 -0.09300 0.00982 -0.08350 1.91755 A8 1.83663 0.00492 0.06513 -0.00445 0.06199 1.89862 A9 1.88108 0.02235 0.07390 -0.00446 0.07038 1.95146 A10 1.88360 0.00175 -0.01397 0.00397 -0.01062 1.87298 A11 1.95594 -0.00463 -0.04431 0.00537 -0.03922 1.91671 A12 1.89993 -0.00785 0.01522 -0.01202 0.00477 1.90470 A13 1.91529 0.01845 0.09672 0.00612 0.10293 2.01822 A14 2.24276 -0.00802 -0.06131 -0.00684 -0.06806 2.17470 A15 2.12468 -0.01042 -0.03498 0.00038 -0.03449 2.09019 A16 2.17019 -0.00574 -0.03316 -0.01080 -0.04396 2.12623 A17 2.16844 -0.00456 -0.03899 -0.00438 -0.04337 2.12507 A18 1.94456 0.01030 0.07216 0.01518 0.08733 2.03189 A19 1.94103 0.01141 0.07243 0.00586 0.07840 2.01944 A20 2.25053 -0.00982 -0.06817 -0.00781 -0.07587 2.17466 A21 2.09103 -0.00157 -0.00372 0.00160 -0.00200 2.08903 A22 2.16958 -0.00493 -0.03252 -0.01070 -0.04322 2.12636 A23 2.16741 -0.00469 -0.03794 -0.00504 -0.04298 2.12443 A24 1.94619 0.00962 0.07046 0.01573 0.08620 2.03239 D1 1.01532 0.00316 0.01217 -0.05567 -0.04370 0.97162 D2 -1.05143 0.00676 0.04125 -0.06306 -0.02252 -1.07395 D3 -3.07682 0.00307 -0.05696 -0.04505 -0.10190 3.10446 D4 3.11639 -0.00530 -0.05634 -0.04285 -0.09928 3.01711 D5 1.04964 -0.00170 -0.02727 -0.05024 -0.07810 0.97154 D6 -0.97574 -0.00539 -0.12548 -0.03223 -0.15749 -1.13323 D7 -1.01195 -0.00232 -0.08719 -0.03272 -0.11943 -1.13137 D8 -3.07870 0.00128 -0.05811 -0.04011 -0.09824 3.10624 D9 1.17910 -0.00241 -0.15632 -0.02210 -0.17763 1.00147 D10 -1.50879 -0.00520 -0.14562 0.21465 0.06994 -1.43885 D11 1.60010 -0.00492 -0.11395 0.20272 0.08931 1.68941 D12 2.66509 0.00192 -0.08551 0.21962 0.13407 2.79916 D13 -0.50921 0.00220 -0.05384 0.20769 0.15344 -0.35577 D14 0.48611 0.00701 -0.02438 0.20017 0.17549 0.66161 D15 -2.68818 0.00729 0.00729 0.18825 0.19486 -2.49332 D16 0.46929 0.00769 -0.01641 0.19124 0.17457 0.64386 D17 -2.71001 0.00828 0.02024 0.18010 0.19989 -2.51012 D18 2.68687 0.00022 -0.11408 0.20437 0.09032 2.77718 D19 -0.49243 0.00082 -0.07743 0.19323 0.11564 -0.37679 D20 -1.51418 -0.00562 -0.14846 0.20474 0.05681 -1.45737 D21 1.58971 -0.00502 -0.11181 0.19360 0.08213 1.67184 D22 -0.03143 0.00244 0.04926 0.02123 0.07022 0.03879 D23 3.11159 0.00181 0.04686 0.01876 0.06535 -3.10624 D24 3.07397 0.00323 0.08419 0.00810 0.09257 -3.11665 D25 -0.06620 0.00260 0.08180 0.00563 0.08770 0.02150 D26 -0.01909 0.00200 0.03697 0.01972 0.05655 0.03746 D27 3.11954 0.00166 0.03926 0.01731 0.05643 -3.10722 D28 3.08199 0.00285 0.07627 0.00780 0.08421 -3.11698 D29 -0.06256 0.00252 0.07856 0.00540 0.08409 0.02153 Item Value Threshold Converged? Maximum Force 0.057557 0.000450 NO RMS Force 0.012680 0.000300 NO Maximum Displacement 0.381292 0.001800 NO RMS Displacement 0.136757 0.001200 NO Predicted change in Energy=-2.606569D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.487337 -0.257192 0.153751 2 1 0 -2.117679 -0.217910 1.039370 3 1 0 -0.791198 0.574724 0.216448 4 6 0 -0.714350 -1.594927 0.153476 5 1 0 -1.412625 -2.424903 0.217843 6 1 0 -0.082065 -1.634370 1.038070 7 6 0 -2.353947 -0.105507 -1.073384 8 1 0 -2.838246 -1.004878 -1.416113 9 6 0 -2.552220 1.025709 -1.711552 10 1 0 -2.068167 1.938157 -1.412054 11 1 0 -3.204272 1.087809 -2.562453 12 6 0 0.147876 -1.745011 -1.078792 13 1 0 0.616738 -0.841536 -1.434377 14 6 0 0.359000 -2.878001 -1.707372 15 1 0 -0.108699 -3.795397 -1.395899 16 1 0 1.005986 -2.937318 -2.561903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087748 0.000000 3 H 1.086566 1.750721 0.000000 4 C 1.545006 2.156459 2.171925 0.000000 5 H 2.169944 2.458216 3.063321 1.086549 0.000000 6 H 2.157181 2.479936 2.461306 1.088048 1.751600 7 C 1.509928 2.128894 2.137421 2.532161 2.816550 8 H 2.201922 2.677300 3.057909 2.706049 2.592041 9 C 2.501833 3.050080 2.649862 3.704569 4.114361 10 H 2.758382 3.265051 2.478229 4.094678 4.703466 11 H 3.483484 3.982301 3.715976 4.557746 4.824851 12 C 2.531144 3.457078 2.817921 1.511437 2.139784 13 H 2.700137 3.739702 2.591003 2.204693 3.058626 14 C 3.706936 4.555723 4.116473 2.502222 2.655259 15 H 4.101336 4.771263 4.707805 2.758523 2.486492 16 H 4.557906 5.488318 4.825302 3.483512 3.720112 6 7 8 9 10 6 H 0.000000 7 C 3.457906 0.000000 8 H 3.743770 1.077440 0.000000 9 C 4.553911 1.313857 2.071806 0.000000 10 H 4.765570 2.091155 3.042120 1.075438 0.000000 11 H 5.488370 2.089110 2.414002 1.073807 1.826813 12 C 2.132187 2.991174 3.094917 3.920178 4.311339 13 H 2.688848 3.081724 3.458892 3.688594 3.864700 14 C 3.046081 3.930490 3.716962 4.869720 5.401272 15 H 3.254990 4.331334 3.903567 5.414194 6.059160 16 H 3.980118 4.639396 4.452559 5.393469 5.877315 11 12 13 14 15 11 H 0.000000 12 C 4.632819 0.000000 13 H 4.426629 1.078211 0.000000 14 C 5.399604 1.312765 2.070784 0.000000 15 H 5.898231 2.090567 3.041880 1.075813 0.000000 16 H 5.824768 2.087479 2.411459 1.073468 1.827125 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761717 1.019779 0.132136 2 1 0 1.193913 1.907204 -0.324896 3 1 0 0.958334 1.078468 1.199152 4 6 0 -0.761591 1.020235 -0.125884 5 1 0 -0.955373 1.088611 -1.192825 6 1 0 -1.195435 1.903006 0.339243 7 6 0 1.431530 -0.205080 -0.443150 8 1 0 1.047879 -0.544284 -1.391111 9 6 0 2.429292 -0.845237 0.123321 10 1 0 2.823179 -0.549292 1.079269 11 1 0 2.893189 -1.694305 -0.342451 12 6 0 -1.426979 -0.214282 0.437737 13 1 0 -1.030208 -0.573349 1.373783 14 6 0 -2.434102 -0.840899 -0.124764 15 1 0 -2.842329 -0.525915 -1.068961 16 1 0 -2.892349 -1.697241 0.332424 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7673623 1.9456837 1.6590930 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6291461320 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690161797 A.U. after 13 cycles Convg = 0.2432D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000940573 -0.000323728 0.001160790 2 1 0.000602837 -0.000374823 -0.000049464 3 1 -0.000287892 -0.001212220 0.000147163 4 6 0.001041183 0.000933379 0.000344059 5 1 0.000578530 0.000975712 0.000061902 6 1 -0.000678480 0.000378249 -0.000407540 7 6 -0.000996561 -0.002360655 0.000478226 8 1 -0.000740827 0.000904498 0.001148168 9 6 0.000038212 0.002260944 -0.002539000 10 1 -0.000773895 -0.000063675 -0.000017787 11 1 0.000740901 0.000180322 -0.000067014 12 6 0.000761298 0.003736596 0.001508829 13 1 0.000400085 -0.001262611 0.001553010 14 6 -0.000035575 -0.003715145 -0.002867521 15 1 0.000883364 0.000272582 -0.000175306 16 1 -0.000592607 -0.000329424 -0.000278516 ------------------------------------------------------------------- Cartesian Forces: Max 0.003736596 RMS 0.001251774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004886805 RMS 0.000983189 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 8 DE= -1.73D-03 DEPred=-2.61D-03 R= 6.64D-01 SS= 1.41D+00 RLast= 7.30D-01 DXNew= 3.6757D+00 2.1896D+00 Trust test= 6.64D-01 RLast= 7.30D-01 DXMaxT set to 2.19D+00 ITU= 1 0 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00076 0.00237 0.00341 0.01259 0.01304 Eigenvalues --- 0.02679 0.02681 0.02682 0.02753 0.04010 Eigenvalues --- 0.04381 0.05308 0.05423 0.09095 0.09333 Eigenvalues --- 0.12296 0.12737 0.13434 0.15948 0.16000 Eigenvalues --- 0.16001 0.16012 0.16164 0.20459 0.22004 Eigenvalues --- 0.22158 0.23680 0.28447 0.28665 0.31658 Eigenvalues --- 0.31851 0.31867 0.33333 0.35925 0.37210 Eigenvalues --- 0.37229 0.37230 0.37230 0.37281 0.40807 Eigenvalues --- 0.54089 0.75365 RFO step: Lambda=-1.04215056D-03 EMin= 7.56857206D-04 Quartic linear search produced a step of 0.63149. Iteration 1 RMS(Cart)= 0.15519328 RMS(Int)= 0.02218749 Iteration 2 RMS(Cart)= 0.04444035 RMS(Int)= 0.00058259 Iteration 3 RMS(Cart)= 0.00082978 RMS(Int)= 0.00004689 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00004689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05555 -0.00040 0.00299 -0.00133 0.00167 2.05721 R2 2.05331 -0.00110 0.00163 -0.00394 -0.00231 2.05101 R3 2.91964 0.00032 0.00221 -0.00055 0.00166 2.92130 R4 2.85335 0.00190 -0.01145 -0.00404 -0.01549 2.83786 R5 2.05328 -0.00111 0.00170 -0.00381 -0.00211 2.05117 R6 2.05611 -0.00074 0.00391 -0.00252 0.00139 2.05751 R7 2.85620 0.00115 -0.00874 -0.00075 -0.00950 2.84671 R8 2.03607 -0.00079 0.00278 -0.00014 0.00264 2.03871 R9 2.48283 0.00332 -0.00451 0.00468 0.00017 2.48300 R10 2.03228 -0.00041 0.00098 -0.00004 0.00094 2.03322 R11 2.02920 -0.00039 0.00088 -0.00073 0.00015 2.02936 R12 2.03752 -0.00140 0.00441 -0.00150 0.00291 2.04043 R13 2.48077 0.00489 -0.00673 0.00717 0.00045 2.48121 R14 2.03299 -0.00067 0.00174 -0.00057 0.00117 2.03416 R15 2.02856 -0.00012 0.00014 -0.00011 0.00004 2.02860 A1 1.87197 0.00020 0.00541 -0.00198 0.00344 1.87540 A2 1.89794 0.00000 -0.00446 0.00259 -0.00204 1.89590 A3 1.90230 -0.00020 -0.01127 0.00970 -0.00170 1.90061 A4 1.92026 -0.00127 0.01421 -0.01308 0.00114 1.92140 A5 1.91526 0.00041 0.00134 0.00447 0.00582 1.92108 A6 1.95410 0.00084 -0.00477 -0.00152 -0.00638 1.94772 A7 1.91755 -0.00112 0.01111 -0.00914 0.00199 1.91954 A8 1.89862 -0.00016 -0.00556 0.00238 -0.00331 1.89531 A9 1.95146 0.00147 -0.00628 0.00282 -0.00355 1.94791 A10 1.87298 0.00025 0.00288 -0.00140 0.00153 1.87451 A11 1.91671 0.00000 0.00564 -0.00043 0.00524 1.92195 A12 1.90470 -0.00047 -0.00744 0.00572 -0.00185 1.90286 A13 2.01822 -0.00060 -0.00139 -0.01100 -0.01243 2.00579 A14 2.17470 0.00104 -0.00089 0.01087 0.00993 2.18463 A15 2.09019 -0.00044 0.00223 0.00039 0.00258 2.09277 A16 2.12623 0.00023 -0.00500 0.00488 -0.00012 2.12610 A17 2.12507 0.00022 -0.00062 0.00449 0.00387 2.12894 A18 2.03189 -0.00045 0.00562 -0.00937 -0.00375 2.02814 A19 2.01944 -0.00088 -0.00021 -0.01139 -0.01165 2.00779 A20 2.17466 0.00108 -0.00112 0.01116 0.01000 2.18465 A21 2.08903 -0.00020 0.00129 0.00047 0.00172 2.09074 A22 2.12636 0.00024 -0.00497 0.00500 0.00003 2.12639 A23 2.12443 0.00034 -0.00110 0.00530 0.00421 2.12864 A24 2.03239 -0.00058 0.00607 -0.01031 -0.00424 2.02815 D1 0.97162 0.00028 -0.03595 0.01095 -0.02499 0.94663 D2 -1.07395 0.00071 -0.04253 0.01644 -0.02604 -1.09999 D3 3.10446 0.00049 -0.02525 0.00593 -0.01934 3.08513 D4 3.01711 -0.00020 -0.02402 0.00264 -0.02139 2.99572 D5 0.97154 0.00023 -0.03060 0.00813 -0.02244 0.94910 D6 -1.13323 0.00001 -0.01332 -0.00239 -0.01574 -1.14897 D7 -1.13137 0.00000 -0.01557 -0.00194 -0.01753 -1.14891 D8 3.10624 0.00043 -0.02215 0.00355 -0.01859 3.08766 D9 1.00147 0.00021 -0.00487 -0.00697 -0.01188 0.98959 D10 -1.43885 0.00056 0.14412 0.10335 0.24743 -1.19142 D11 1.68941 0.00066 0.13461 0.12600 0.26054 1.94995 D12 2.79916 0.00020 0.14336 0.09756 0.24093 3.04009 D13 -0.35577 0.00030 0.13385 0.12020 0.25404 -0.10173 D14 0.66161 0.00096 0.12755 0.11212 0.23974 0.90135 D15 -2.49332 0.00105 0.11805 0.13476 0.25285 -2.24047 D16 0.64386 0.00087 0.12151 0.11462 0.23618 0.88003 D17 -2.51012 0.00096 0.11234 0.13701 0.24937 -2.26075 D18 2.77718 0.00044 0.13534 0.10460 0.23996 3.01715 D19 -0.37679 0.00052 0.12617 0.12699 0.25315 -0.12364 D20 -1.45737 0.00046 0.13778 0.10602 0.24376 -1.21360 D21 1.67184 0.00055 0.12861 0.12841 0.25696 1.92880 D22 0.03879 -0.00054 0.01053 -0.02746 -0.01695 0.02184 D23 -3.10624 -0.00055 0.00910 -0.02742 -0.01833 -3.12457 D24 -3.11665 -0.00044 0.00066 -0.00402 -0.00334 -3.11999 D25 0.02150 -0.00044 -0.00077 -0.00397 -0.00472 0.01678 D26 0.03746 -0.00050 0.01033 -0.02662 -0.01631 0.02115 D27 -3.10722 -0.00053 0.00869 -0.02754 -0.01887 -3.12609 D28 -3.11698 -0.00041 0.00082 -0.00347 -0.00262 -3.11960 D29 0.02153 -0.00044 -0.00082 -0.00438 -0.00518 0.01635 Item Value Threshold Converged? Maximum Force 0.004887 0.000450 NO RMS Force 0.000983 0.000300 NO Maximum Displacement 0.467286 0.001800 NO RMS Displacement 0.196668 0.001200 NO Predicted change in Energy=-1.408329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.521673 -0.275582 0.216496 2 1 0 -2.162903 -0.277378 1.096232 3 1 0 -0.870109 0.589278 0.290370 4 6 0 -0.682552 -1.573899 0.214466 5 1 0 -1.335560 -2.437704 0.289208 6 1 0 -0.040740 -1.573820 1.093973 7 6 0 -2.380371 -0.170531 -1.011024 8 1 0 -2.989835 -1.037035 -1.215022 9 6 0 -2.429614 0.868694 -1.813545 10 1 0 -1.820890 1.740736 -1.650363 11 1 0 -3.075421 0.894914 -2.671148 12 6 0 0.175285 -1.678032 -1.019450 13 1 0 0.770038 -0.803662 -1.237644 14 6 0 0.238316 -2.723932 -1.810711 15 1 0 -0.354906 -3.604914 -1.635601 16 1 0 0.879730 -2.747685 -2.671175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088630 0.000000 3 H 1.085346 1.752662 0.000000 4 C 1.545883 2.156367 2.172619 0.000000 5 H 2.171335 2.450060 3.062558 1.085433 0.000000 6 H 2.156049 2.486834 2.452064 1.088786 1.752285 7 C 1.501733 2.121141 2.133501 2.520686 2.814659 8 H 2.187362 2.569590 3.066649 2.766806 2.638410 9 C 2.500958 3.138697 2.633741 3.623716 4.068266 10 H 2.764098 3.425426 2.448732 3.969913 4.632153 11 H 3.481764 4.049705 3.705051 4.488611 4.785098 12 C 2.524698 3.450373 2.819428 1.506412 2.138303 13 H 2.765020 3.784984 2.639165 2.193606 3.071631 14 C 3.633394 4.494642 4.076826 2.504380 2.639825 15 H 3.984477 4.669504 4.643925 2.766789 2.455392 16 H 4.496296 5.436304 4.792495 3.485029 3.710454 6 7 8 9 10 6 H 0.000000 7 C 3.445882 0.000000 8 H 3.783749 1.078838 0.000000 9 C 4.486229 1.313945 2.074579 0.000000 10 H 4.656887 2.091582 3.044990 1.075933 0.000000 11 H 5.429555 2.091477 2.420754 1.073889 1.825176 12 C 2.126990 2.967155 3.235292 3.728525 4.008833 13 H 2.585913 3.221380 3.767177 3.655983 3.654752 14 C 3.136530 3.743912 3.690722 4.474910 4.919279 15 H 3.416814 4.035788 3.703207 4.934495 5.543041 16 H 4.049885 4.475051 4.474398 4.976493 5.336790 11 12 13 14 15 11 H 0.000000 12 C 4.462650 0.000000 13 H 4.441582 1.079751 0.000000 14 C 4.981692 1.313002 2.073299 0.000000 15 H 5.359291 2.091320 3.044812 1.076432 0.000000 16 H 5.376965 2.090118 2.417906 1.073487 1.825262 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769041 1.076761 0.112402 2 1 0 1.189560 1.957855 -0.369213 3 1 0 0.995078 1.145720 1.171707 4 6 0 -0.761461 1.078257 -0.105121 5 1 0 -0.985503 1.157912 -1.164190 6 1 0 -1.180674 1.956394 0.383336 7 6 0 1.409238 -0.149355 -0.472398 8 1 0 1.154138 -0.348518 -1.501548 9 6 0 2.224896 -0.956009 0.168275 10 1 0 2.484594 -0.797682 1.200323 11 1 0 2.666625 -1.812340 -0.305864 12 6 0 -1.404574 -0.157039 0.469097 13 1 0 -1.134606 -0.380064 1.490488 14 6 0 -2.237014 -0.944152 -0.172362 15 1 0 -2.513051 -0.764187 -1.197117 16 1 0 -2.676913 -1.805870 0.292725 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9125752 2.1750030 1.7792211 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2376529740 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691244685 A.U. after 13 cycles Convg = 0.3273D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001061735 0.000839777 0.003322506 2 1 0.001461570 0.000117717 -0.000035060 3 1 0.000366958 -0.000696428 -0.000160224 4 6 0.002241400 -0.000762876 0.002040737 5 1 -0.000088566 0.000561269 -0.000450757 6 1 -0.001212541 -0.000151443 -0.000428683 7 6 -0.003659999 -0.002947121 -0.001767538 8 1 -0.000103697 0.001861193 -0.000017840 9 6 0.000321454 0.002583013 -0.001935623 10 1 -0.000912135 -0.000409603 0.000226904 11 1 0.000588885 -0.000374125 0.000171026 12 6 0.002561134 0.004585340 0.000582957 13 1 -0.000381565 -0.002253089 0.000571798 14 6 -0.000846806 -0.003957667 -0.002187884 15 1 0.001082428 0.000718416 0.000105775 16 1 -0.000356786 0.000285628 -0.000038096 ------------------------------------------------------------------- Cartesian Forces: Max 0.004585340 RMS 0.001613492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004919311 RMS 0.001137849 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.08D-03 DEPred=-1.41D-03 R= 7.69D-01 SS= 1.41D+00 RLast= 8.63D-01 DXNew= 3.6825D+00 2.5881D+00 Trust test= 7.69D-01 RLast= 8.63D-01 DXMaxT set to 2.59D+00 ITU= 1 1 0 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00200 0.00239 0.00274 0.01267 0.01322 Eigenvalues --- 0.02600 0.02681 0.02682 0.02688 0.04040 Eigenvalues --- 0.04393 0.05326 0.05432 0.08981 0.09254 Eigenvalues --- 0.12500 0.12741 0.13400 0.15990 0.16000 Eigenvalues --- 0.16007 0.16014 0.16187 0.20672 0.21989 Eigenvalues --- 0.22122 0.23621 0.28473 0.28653 0.31850 Eigenvalues --- 0.31865 0.31923 0.33268 0.36031 0.37209 Eigenvalues --- 0.37229 0.37230 0.37230 0.37276 0.40739 Eigenvalues --- 0.54070 0.70238 RFO step: Lambda=-6.06712359D-04 EMin= 2.00076225D-03 Quartic linear search produced a step of 0.05060. Iteration 1 RMS(Cart)= 0.07226576 RMS(Int)= 0.00225371 Iteration 2 RMS(Cart)= 0.00311006 RMS(Int)= 0.00000602 Iteration 3 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000569 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05721 -0.00089 0.00008 0.00051 0.00059 2.05781 R2 2.05101 -0.00035 -0.00012 0.00087 0.00075 2.05176 R3 2.92130 0.00245 0.00008 0.00950 0.00959 2.93088 R4 2.83786 0.00492 -0.00078 0.00864 0.00785 2.84572 R5 2.05117 -0.00042 -0.00011 0.00063 0.00053 2.05170 R6 2.05751 -0.00106 0.00007 0.00086 0.00093 2.05844 R7 2.84671 0.00201 -0.00048 0.00132 0.00083 2.84754 R8 2.03871 -0.00143 0.00013 -0.00255 -0.00241 2.03629 R9 2.48300 0.00236 0.00001 0.00133 0.00134 2.48433 R10 2.03322 -0.00081 0.00005 -0.00215 -0.00210 2.03112 R11 2.02936 -0.00050 0.00001 -0.00091 -0.00090 2.02846 R12 2.04043 -0.00215 0.00015 -0.00334 -0.00320 2.03724 R13 2.48121 0.00362 0.00002 0.00175 0.00177 2.48299 R14 2.03416 -0.00117 0.00006 -0.00255 -0.00249 2.03168 R15 2.02860 -0.00019 0.00000 -0.00069 -0.00068 2.02791 A1 1.87540 0.00030 0.00017 0.00233 0.00251 1.87791 A2 1.89590 -0.00085 -0.00010 -0.00501 -0.00511 1.89078 A3 1.90061 -0.00027 -0.00009 -0.00275 -0.00283 1.89778 A4 1.92140 -0.00139 0.00006 -0.00106 -0.00101 1.92039 A5 1.92108 -0.00024 0.00029 0.00028 0.00057 1.92165 A6 1.94772 0.00237 -0.00032 0.00598 0.00566 1.95337 A7 1.91954 -0.00113 0.00010 -0.00184 -0.00175 1.91779 A8 1.89531 -0.00060 -0.00017 -0.00328 -0.00345 1.89187 A9 1.94791 0.00231 -0.00018 0.00485 0.00467 1.95258 A10 1.87451 0.00034 0.00008 0.00086 0.00094 1.87545 A11 1.92195 -0.00046 0.00027 0.00168 0.00195 1.92390 A12 1.90286 -0.00053 -0.00009 -0.00251 -0.00260 1.90026 A13 2.00579 0.00106 -0.00063 0.00546 0.00483 2.01062 A14 2.18463 -0.00031 0.00050 -0.00180 -0.00130 2.18333 A15 2.09277 -0.00075 0.00013 -0.00367 -0.00354 2.08923 A16 2.12610 0.00013 -0.00001 -0.00454 -0.00455 2.12155 A17 2.12894 -0.00025 0.00020 -0.00255 -0.00236 2.12658 A18 2.02814 0.00013 -0.00019 0.00711 0.00692 2.03506 A19 2.00779 0.00067 -0.00059 0.00477 0.00416 2.01195 A20 2.18465 -0.00048 0.00051 -0.00400 -0.00350 2.18115 A21 2.09074 -0.00019 0.00009 -0.00076 -0.00069 2.09005 A22 2.12639 0.00015 0.00000 -0.00406 -0.00406 2.12233 A23 2.12864 -0.00022 0.00021 -0.00314 -0.00293 2.12571 A24 2.02815 0.00007 -0.00021 0.00723 0.00701 2.03515 D1 0.94663 0.00061 -0.00126 0.09974 0.09848 1.04511 D2 -1.09999 0.00119 -0.00132 0.10166 0.10033 -0.99965 D3 3.08513 0.00080 -0.00098 0.10391 0.10293 -3.09513 D4 2.99572 -0.00032 -0.00108 0.09902 0.09794 3.09366 D5 0.94910 0.00026 -0.00114 0.10093 0.09979 1.04890 D6 -1.14897 -0.00012 -0.00080 0.10319 0.10239 -1.04658 D7 -1.14891 0.00003 -0.00089 0.10273 0.10184 -1.04706 D8 3.08766 0.00061 -0.00094 0.10464 0.10370 -3.09183 D9 0.98959 0.00023 -0.00060 0.10690 0.10630 1.09588 D10 -1.19142 0.00006 0.01252 0.02485 0.03737 -1.15405 D11 1.94995 -0.00001 0.01318 0.01890 0.03208 1.98203 D12 3.04009 0.00000 0.01219 0.02349 0.03568 3.07577 D13 -0.10173 -0.00007 0.01285 0.01754 0.03039 -0.07134 D14 0.90135 0.00031 0.01213 0.02054 0.03268 0.93402 D15 -2.24047 0.00023 0.01279 0.01460 0.02738 -2.21309 D16 0.88003 0.00037 0.01195 0.04383 0.05579 0.93582 D17 -2.26075 0.00025 0.01262 0.03372 0.04633 -2.21443 D18 3.01715 0.00019 0.01214 0.04599 0.05814 3.07529 D19 -0.12364 0.00006 0.01281 0.03588 0.04869 -0.07495 D20 -1.21360 0.00002 0.01233 0.04653 0.05887 -1.15473 D21 1.92880 -0.00010 0.01300 0.03641 0.04941 1.97820 D22 0.02184 -0.00050 -0.00086 -0.02186 -0.02272 -0.00088 D23 -3.12457 -0.00037 -0.00093 -0.01623 -0.01716 3.14145 D24 -3.11999 -0.00058 -0.00017 -0.02808 -0.02824 3.13496 D25 0.01678 -0.00046 -0.00024 -0.02244 -0.02267 -0.00589 D26 0.02115 -0.00043 -0.00083 -0.01835 -0.01919 0.00197 D27 -3.12609 -0.00027 -0.00095 -0.01199 -0.01296 -3.13904 D28 -3.11960 -0.00057 -0.00013 -0.02892 -0.02904 3.13455 D29 0.01635 -0.00040 -0.00026 -0.02256 -0.02281 -0.00646 Item Value Threshold Converged? Maximum Force 0.004919 0.000450 NO RMS Force 0.001138 0.000300 NO Maximum Displacement 0.218396 0.001800 NO RMS Displacement 0.072634 0.001200 NO Predicted change in Energy=-3.441845D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504445 -0.263429 0.205576 2 1 0 -2.106680 -0.230118 1.112219 3 1 0 -0.829206 0.586489 0.228648 4 6 0 -0.694114 -1.585863 0.206467 5 1 0 -1.371504 -2.433947 0.232306 6 1 0 -0.092976 -1.620058 1.114206 7 6 0 -2.419236 -0.165464 -0.986592 8 1 0 -3.083534 -1.002507 -1.125171 9 6 0 -2.457107 0.842747 -1.829436 10 1 0 -1.812398 1.695230 -1.716012 11 1 0 -3.131885 0.858123 -2.664093 12 6 0 0.219776 -1.685103 -0.987504 13 1 0 0.885609 -0.849006 -1.128297 14 6 0 0.255899 -2.695831 -1.826290 15 1 0 -0.389982 -3.547462 -1.710376 16 1 0 0.930577 -2.714352 -2.660594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088944 0.000000 3 H 1.085744 1.754845 0.000000 4 C 1.550958 2.157261 2.176661 0.000000 5 H 2.174750 2.484269 3.068735 1.085713 0.000000 6 H 2.158309 2.446823 2.488995 1.089278 1.753511 7 C 1.505890 2.122941 2.137858 2.533174 2.780193 8 H 2.193318 2.560614 3.072414 2.796943 2.612051 9 C 2.504488 3.150742 2.636558 3.626457 4.020701 10 H 2.761101 3.434015 2.444929 3.963844 4.586985 11 H 3.484457 4.061508 3.707299 4.489533 4.725018 12 C 2.533285 3.455172 2.781999 1.506854 2.140298 13 H 2.799013 3.789027 2.615824 2.195467 3.075360 14 C 3.625447 4.505147 4.021672 2.503328 2.637203 15 H 3.962042 4.681759 4.587187 2.759466 2.444855 16 H 4.489018 5.443387 4.726532 3.483266 3.707704 6 7 8 9 10 6 H 0.000000 7 C 3.455530 0.000000 8 H 3.786769 1.077560 0.000000 9 C 4.507721 1.314652 2.072043 0.000000 10 H 4.685903 2.088657 3.040175 1.074821 0.000000 11 H 5.445355 2.090361 2.415070 1.073413 1.827745 12 C 2.125848 3.045274 3.375907 3.776847 4.010873 13 H 2.565340 3.377767 3.972111 3.811479 3.754702 14 C 3.150479 3.776797 3.809295 4.458917 4.855041 15 H 3.432399 4.009944 3.751598 4.853980 5.432230 16 H 4.061311 4.529940 4.626124 4.981985 5.278310 11 12 13 14 15 11 H 0.000000 12 C 4.529082 0.000000 13 H 4.627442 1.078060 0.000000 14 C 4.980922 1.313940 2.072315 0.000000 15 H 5.276059 2.088716 3.040989 1.075116 0.000000 16 H 5.409823 2.088976 2.414430 1.073124 1.827802 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761792 1.067498 0.143380 2 1 0 1.189915 1.974107 -0.281555 3 1 0 0.939255 1.091383 1.214256 4 6 0 -0.762572 1.067321 -0.142601 5 1 0 -0.937259 1.092349 -1.213876 6 1 0 -1.191661 1.975093 0.279724 7 6 0 1.448721 -0.124680 -0.468620 8 1 0 1.273535 -0.264059 -1.522669 9 6 0 2.222396 -0.966648 0.180092 10 1 0 2.422187 -0.852413 1.229985 11 1 0 2.686878 -1.801362 -0.309523 12 6 0 -1.448467 -0.126640 0.469458 13 1 0 -1.274851 -0.266633 1.524196 14 6 0 -2.221866 -0.966303 -0.181123 15 1 0 -2.420372 -0.851200 -1.231467 16 1 0 -2.687652 -1.800552 0.307414 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8675993 2.1533244 1.7691879 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6825451936 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691561528 A.U. after 11 cycles Convg = 0.4858D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002041067 -0.000754977 0.002391439 2 1 0.001546192 0.000208225 -0.000284483 3 1 0.000013520 -0.001035064 0.000040684 4 6 0.002041702 0.001245261 0.002223581 5 1 0.000155469 0.000835943 -0.000348478 6 1 -0.001428220 0.000049103 -0.000679821 7 6 -0.001329281 -0.001605397 -0.000813739 8 1 0.000523737 0.000252067 -0.000228451 9 6 0.000238083 0.001018672 -0.000256161 10 1 0.000026970 -0.000003959 -0.000952017 11 1 0.000029910 0.000451035 0.000270106 12 6 0.001179668 0.001899109 0.000615640 13 1 -0.000880979 -0.000512035 -0.000123676 14 6 -0.000255431 -0.001714582 -0.000934261 15 1 0.000145149 0.000196064 -0.000914587 16 1 0.000034578 -0.000529464 -0.000005775 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391439 RMS 0.000992498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002757242 RMS 0.000674939 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -3.17D-04 DEPred=-3.44D-04 R= 9.21D-01 SS= 1.41D+00 RLast= 3.47D-01 DXNew= 4.3526D+00 1.0424D+00 Trust test= 9.21D-01 RLast= 3.47D-01 DXMaxT set to 2.59D+00 ITU= 1 1 1 0 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.00238 0.00295 0.01264 0.01337 Eigenvalues --- 0.02674 0.02681 0.02682 0.03166 0.04016 Eigenvalues --- 0.04647 0.05336 0.05426 0.08943 0.09233 Eigenvalues --- 0.12705 0.12836 0.13601 0.15857 0.16000 Eigenvalues --- 0.16001 0.16014 0.16193 0.20381 0.21985 Eigenvalues --- 0.22068 0.23654 0.28527 0.28922 0.31325 Eigenvalues --- 0.31852 0.31868 0.33181 0.36157 0.36674 Eigenvalues --- 0.37228 0.37230 0.37231 0.37241 0.37389 Eigenvalues --- 0.53991 0.65773 RFO step: Lambda=-2.11307240D-04 EMin= 1.84477153D-03 Quartic linear search produced a step of 0.05144. Iteration 1 RMS(Cart)= 0.03901513 RMS(Int)= 0.00064613 Iteration 2 RMS(Cart)= 0.00089840 RMS(Int)= 0.00000963 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05781 -0.00109 0.00003 -0.00398 -0.00395 2.05386 R2 2.05176 -0.00080 0.00004 -0.00178 -0.00174 2.05002 R3 2.93088 -0.00073 0.00049 -0.00071 -0.00021 2.93067 R4 2.84572 0.00189 0.00040 0.00448 0.00488 2.85060 R5 2.05170 -0.00076 0.00003 -0.00167 -0.00164 2.05006 R6 2.05844 -0.00136 0.00005 -0.00473 -0.00468 2.05375 R7 2.84754 0.00126 0.00004 0.00278 0.00282 2.85036 R8 2.03629 -0.00049 -0.00012 -0.00150 -0.00163 2.03467 R9 2.48433 0.00172 0.00007 0.00166 0.00173 2.48606 R10 2.03112 -0.00009 -0.00011 -0.00053 -0.00064 2.03048 R11 2.02846 -0.00022 -0.00005 -0.00070 -0.00075 2.02771 R12 2.03724 -0.00093 -0.00016 -0.00283 -0.00299 2.03425 R13 2.48299 0.00276 0.00009 0.00312 0.00321 2.48620 R14 2.03168 -0.00034 -0.00013 -0.00131 -0.00143 2.03024 R15 2.02791 0.00004 -0.00004 0.00002 -0.00001 2.02790 A1 1.87791 -0.00007 0.00013 -0.00251 -0.00240 1.87550 A2 1.89078 -0.00018 -0.00026 -0.00045 -0.00075 1.89004 A3 1.89778 0.00064 -0.00015 0.01212 0.01196 1.90974 A4 1.92039 -0.00082 -0.00005 -0.00889 -0.00896 1.91143 A5 1.92165 0.00012 0.00003 -0.00082 -0.00081 1.92084 A6 1.95337 0.00031 0.00029 0.00071 0.00099 1.95436 A7 1.91779 -0.00064 -0.00009 -0.00628 -0.00638 1.91141 A8 1.89187 -0.00036 -0.00018 -0.00169 -0.00190 1.88996 A9 1.95258 0.00075 0.00024 0.00256 0.00279 1.95537 A10 1.87545 0.00014 0.00005 0.00006 0.00010 1.87556 A11 1.92390 -0.00030 0.00010 -0.00365 -0.00355 1.92035 A12 1.90026 0.00040 -0.00013 0.00911 0.00897 1.90923 A13 2.01062 0.00017 0.00025 0.00105 0.00130 2.01191 A14 2.18333 -0.00015 -0.00007 -0.00097 -0.00104 2.18229 A15 2.08923 -0.00002 -0.00018 -0.00007 -0.00025 2.08897 A16 2.12155 0.00081 -0.00023 0.00494 0.00470 2.12625 A17 2.12658 -0.00006 -0.00012 -0.00082 -0.00094 2.12564 A18 2.03506 -0.00075 0.00036 -0.00412 -0.00376 2.03130 A19 2.01195 -0.00017 0.00021 0.00000 0.00020 2.01215 A20 2.18115 0.00032 -0.00018 0.00056 0.00037 2.18152 A21 2.09005 -0.00014 -0.00004 -0.00049 -0.00054 2.08951 A22 2.12233 0.00067 -0.00021 0.00405 0.00384 2.12617 A23 2.12571 0.00014 -0.00015 0.00028 0.00012 2.12583 A24 2.03515 -0.00080 0.00036 -0.00433 -0.00397 2.03118 D1 1.04511 0.00054 0.00507 0.03391 0.03897 1.08408 D2 -0.99965 0.00093 0.00516 0.03832 0.04347 -0.95618 D3 -3.09513 0.00022 0.00530 0.02655 0.03184 -3.06329 D4 3.09366 -0.00011 0.00504 0.02564 0.03068 3.12434 D5 1.04890 0.00029 0.00513 0.03005 0.03518 1.08407 D6 -1.04658 -0.00043 0.00527 0.01827 0.02355 -1.02303 D7 -1.04706 -0.00032 0.00524 0.01873 0.02398 -1.02308 D8 -3.09183 0.00007 0.00533 0.02315 0.02848 -3.06335 D9 1.09588 -0.00064 0.00547 0.01137 0.01685 1.11273 D10 -1.15405 0.00005 0.00192 0.02899 0.03090 -1.12315 D11 1.98203 0.00011 0.00165 0.03109 0.03273 2.01476 D12 3.07577 -0.00031 0.00184 0.02534 0.02717 3.10294 D13 -0.07134 -0.00025 0.00156 0.02744 0.02900 -0.04234 D14 0.93402 0.00044 0.00168 0.03683 0.03853 0.97255 D15 -2.21309 0.00050 0.00141 0.03893 0.04035 -2.17273 D16 0.93582 0.00027 0.00287 0.03791 0.04080 0.97662 D17 -2.21443 0.00043 0.00238 0.04594 0.04834 -2.16609 D18 3.07529 -0.00024 0.00299 0.02905 0.03204 3.10733 D19 -0.07495 -0.00008 0.00250 0.03707 0.03958 -0.03537 D20 -1.15473 0.00000 0.00303 0.03243 0.03544 -1.11929 D21 1.97820 0.00016 0.00254 0.04046 0.04298 2.02119 D22 -0.00088 0.00045 -0.00117 0.01127 0.01010 0.00922 D23 3.14145 0.00025 -0.00088 0.00607 0.00519 -3.13655 D24 3.13496 0.00052 -0.00145 0.01346 0.01201 -3.13622 D25 -0.00589 0.00032 -0.00117 0.00826 0.00709 0.00120 D26 0.00197 0.00036 -0.00099 0.00682 0.00583 0.00780 D27 -3.13904 0.00014 -0.00067 0.00117 0.00051 -3.13853 D28 3.13455 0.00052 -0.00149 0.01518 0.01368 -3.13495 D29 -0.00646 0.00030 -0.00117 0.00954 0.00836 0.00190 Item Value Threshold Converged? Maximum Force 0.002757 0.000450 NO RMS Force 0.000675 0.000300 NO Maximum Displacement 0.108441 0.001800 NO RMS Displacement 0.039301 0.001200 NO Predicted change in Energy=-1.082437D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506685 -0.264557 0.214197 2 1 0 -2.090021 -0.222644 1.130283 3 1 0 -0.827247 0.581107 0.222019 4 6 0 -0.691706 -1.583999 0.216060 5 1 0 -1.371174 -2.429645 0.225878 6 1 0 -0.108719 -1.623432 1.132414 7 6 0 -2.431638 -0.174034 -0.973979 8 1 0 -3.119794 -0.994722 -1.084416 9 6 0 -2.447922 0.811700 -1.845056 10 1 0 -1.773545 1.644874 -1.770546 11 1 0 -3.133099 0.825173 -2.670718 12 6 0 0.234088 -1.678954 -0.970954 13 1 0 0.925374 -0.861213 -1.081528 14 6 0 0.245004 -2.664626 -1.842296 15 1 0 -0.433681 -3.494130 -1.767760 16 1 0 0.929561 -2.681449 -2.668540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086854 0.000000 3 H 1.084824 1.750874 0.000000 4 C 1.550846 2.155081 2.169352 0.000000 5 H 2.169356 2.491092 3.059493 1.084845 0.000000 6 H 2.154988 2.426472 2.491002 1.086800 1.750879 7 C 1.508474 2.132366 2.138859 2.536051 2.766228 8 H 2.195827 2.561528 3.073398 2.816752 2.614105 9 C 2.506946 3.170268 2.636770 3.615503 3.994304 10 H 2.767010 3.464475 2.448958 3.942410 4.555141 11 H 3.486469 4.078424 3.707350 4.483078 4.699838 12 C 2.536808 3.455072 2.767217 1.508348 2.138413 13 H 2.819541 3.793743 2.617479 2.195701 3.073015 14 C 3.613573 4.500205 3.993232 2.506394 2.635259 15 H 3.938227 4.673835 4.552106 2.765993 2.446756 16 H 4.481834 5.440097 4.699572 3.486233 3.706001 6 7 8 9 10 6 H 0.000000 7 C 3.454503 0.000000 8 H 3.791593 1.076700 0.000000 9 C 4.501895 1.315565 2.071990 0.000000 10 H 4.677675 2.091896 3.041484 1.074483 0.000000 11 H 5.441171 2.090307 2.414238 1.073018 1.824995 12 C 2.131843 3.061191 3.424847 3.763057 3.964565 13 H 2.559661 3.428310 4.047371 3.841971 3.746916 14 C 3.171452 3.757850 3.832078 4.397352 4.759357 15 H 3.466427 3.955370 3.732184 4.754294 5.310800 16 H 4.079789 4.522867 4.663880 4.928246 5.179792 11 12 13 14 15 11 H 0.000000 12 C 4.527450 0.000000 13 H 4.673396 1.076477 0.000000 14 C 4.927125 1.315639 2.072190 0.000000 15 H 5.172868 2.091812 3.041414 1.074358 0.000000 16 H 5.366713 2.090568 2.414930 1.073117 1.824906 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760542 1.075021 0.147342 2 1 0 1.186109 1.990680 -0.254795 3 1 0 0.920836 1.085389 1.220209 4 6 0 -0.761706 1.074588 -0.149108 5 1 0 -0.921985 1.081860 -1.222023 6 1 0 -1.187189 1.991370 0.250403 7 6 0 1.455857 -0.113770 -0.468130 8 1 0 1.319937 -0.226702 -1.530230 9 6 0 2.192012 -0.982599 0.190598 10 1 0 2.346491 -0.905577 1.251126 11 1 0 2.667656 -1.808840 -0.301799 12 6 0 -1.458289 -0.111812 0.469229 13 1 0 -1.326418 -0.219894 1.532118 14 6 0 -2.188877 -0.985402 -0.189549 15 1 0 -2.337898 -0.913374 -1.251080 16 1 0 -2.664782 -1.811070 0.303774 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7530976 2.1845631 1.7827173 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7421440678 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691662888 A.U. after 11 cycles Convg = 0.2905D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000272559 -0.000314647 -0.000264970 2 1 -0.000269817 0.000148349 -0.000111918 3 1 -0.000039492 0.000147319 -0.000110557 4 6 -0.000147121 0.000195496 -0.000009070 5 1 0.000018341 -0.000111620 -0.000073878 6 1 0.000245299 -0.000176758 -0.000030929 7 6 -0.000307259 0.000114884 0.000550566 8 1 -0.000049543 -0.000091468 -0.000033152 9 6 0.000279649 -0.000140374 0.000143866 10 1 -0.000064852 0.000155037 -0.000062758 11 1 -0.000033049 0.000104083 -0.000206918 12 6 -0.000033534 -0.000140428 0.000318540 13 1 0.000203322 0.000159022 -0.000043380 14 6 -0.000113246 0.000288207 0.000099143 15 1 0.000018358 -0.000231744 -0.000041078 16 1 0.000020386 -0.000105357 -0.000123508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550566 RMS 0.000180515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000341536 RMS 0.000126395 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -1.01D-04 DEPred=-1.08D-04 R= 9.36D-01 SS= 1.41D+00 RLast= 1.63D-01 DXNew= 4.3526D+00 4.8751D-01 Trust test= 9.36D-01 RLast= 1.63D-01 DXMaxT set to 2.59D+00 ITU= 1 1 1 1 0 1 0 1 1 1 0 Eigenvalues --- 0.00177 0.00238 0.00286 0.01268 0.01343 Eigenvalues --- 0.02675 0.02681 0.02682 0.03185 0.04014 Eigenvalues --- 0.04665 0.05340 0.05456 0.09125 0.09721 Eigenvalues --- 0.12703 0.12936 0.13601 0.15754 0.16000 Eigenvalues --- 0.16004 0.16021 0.16197 0.20046 0.21998 Eigenvalues --- 0.22098 0.23607 0.28516 0.29471 0.31207 Eigenvalues --- 0.31852 0.31870 0.33240 0.36120 0.37074 Eigenvalues --- 0.37230 0.37230 0.37231 0.37280 0.37388 Eigenvalues --- 0.54027 0.64997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.73789023D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96299 0.03701 Iteration 1 RMS(Cart)= 0.00644510 RMS(Int)= 0.00002068 Iteration 2 RMS(Cart)= 0.00003098 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05386 0.00006 0.00015 -0.00001 0.00013 2.05399 R2 2.05002 0.00009 0.00006 0.00018 0.00024 2.05026 R3 2.93067 0.00022 0.00001 0.00073 0.00074 2.93141 R4 2.85060 -0.00019 -0.00018 -0.00052 -0.00070 2.84990 R5 2.05006 0.00007 0.00006 0.00014 0.00021 2.05027 R6 2.05375 0.00011 0.00017 0.00012 0.00029 2.05405 R7 2.85036 -0.00010 -0.00010 -0.00029 -0.00040 2.84997 R8 2.03467 0.00010 0.00006 0.00023 0.00029 2.03496 R9 2.48606 0.00017 -0.00006 0.00043 0.00037 2.48643 R10 2.03048 0.00008 0.00002 0.00018 0.00020 2.03068 R11 2.02771 0.00018 0.00003 0.00044 0.00046 2.02817 R12 2.03425 0.00026 0.00011 0.00056 0.00067 2.03491 R13 2.48620 0.00008 -0.00012 0.00036 0.00024 2.48644 R14 2.03024 0.00016 0.00005 0.00036 0.00042 2.03066 R15 2.02790 0.00011 0.00000 0.00029 0.00029 2.02819 A1 1.87550 0.00005 0.00009 0.00006 0.00014 1.87565 A2 1.89004 0.00015 0.00003 0.00181 0.00184 1.89187 A3 1.90974 -0.00034 -0.00044 -0.00190 -0.00235 1.90740 A4 1.91143 -0.00003 0.00033 0.00008 0.00042 1.91185 A5 1.92084 -0.00017 0.00003 -0.00145 -0.00142 1.91941 A6 1.95436 0.00034 -0.00004 0.00140 0.00137 1.95573 A7 1.91141 0.00002 0.00024 0.00011 0.00035 1.91176 A8 1.88996 0.00020 0.00007 0.00183 0.00190 1.89187 A9 1.95537 0.00007 -0.00010 0.00029 0.00019 1.95556 A10 1.87556 -0.00001 0.00000 0.00007 0.00007 1.87562 A11 1.92035 -0.00006 0.00013 -0.00103 -0.00090 1.91945 A12 1.90923 -0.00023 -0.00033 -0.00125 -0.00158 1.90765 A13 2.01191 0.00011 -0.00005 0.00050 0.00044 2.01236 A14 2.18229 -0.00021 0.00004 -0.00093 -0.00089 2.18140 A15 2.08897 0.00010 0.00001 0.00045 0.00045 2.08943 A16 2.12625 0.00009 -0.00017 0.00093 0.00075 2.12700 A17 2.12564 0.00010 0.00003 0.00053 0.00057 2.12620 A18 2.03130 -0.00019 0.00014 -0.00146 -0.00132 2.02998 A19 2.01215 0.00009 -0.00001 0.00037 0.00036 2.01252 A20 2.18152 -0.00009 -0.00001 -0.00024 -0.00025 2.18126 A21 2.08951 0.00000 0.00002 -0.00013 -0.00011 2.08940 A22 2.12617 0.00010 -0.00014 0.00090 0.00075 2.12692 A23 2.12583 0.00007 0.00000 0.00047 0.00047 2.12630 A24 2.03118 -0.00017 0.00015 -0.00136 -0.00121 2.02997 D1 1.08408 -0.00002 -0.00144 0.00897 0.00753 1.09162 D2 -0.95618 -0.00014 -0.00161 0.00779 0.00618 -0.95000 D3 -3.06329 -0.00003 -0.00118 0.00794 0.00676 -3.05653 D4 3.12434 0.00010 -0.00114 0.01011 0.00897 3.13331 D5 1.08407 -0.00001 -0.00130 0.00892 0.00762 1.09170 D6 -1.02303 0.00009 -0.00087 0.00907 0.00820 -1.01483 D7 -1.02308 0.00010 -0.00089 0.00926 0.00838 -1.01471 D8 -3.06335 -0.00002 -0.00105 0.00808 0.00703 -3.05632 D9 1.11273 0.00008 -0.00062 0.00823 0.00760 1.12033 D10 -1.12315 -0.00017 -0.00114 0.00357 0.00243 -1.12071 D11 2.01476 -0.00009 -0.00121 0.00991 0.00870 2.02346 D12 3.10294 0.00008 -0.00101 0.00550 0.00450 3.10744 D13 -0.04234 0.00016 -0.00107 0.01184 0.01077 -0.03157 D14 0.97255 0.00000 -0.00143 0.00546 0.00404 0.97659 D15 -2.17273 0.00008 -0.00149 0.01180 0.01031 -2.16243 D16 0.97662 0.00003 -0.00151 0.00387 0.00236 0.97897 D17 -2.16609 0.00005 -0.00179 0.00588 0.00409 -2.16200 D18 3.10733 0.00006 -0.00119 0.00348 0.00230 3.10963 D19 -0.03537 0.00007 -0.00146 0.00549 0.00403 -0.03134 D20 -1.11929 -0.00012 -0.00131 0.00222 0.00091 -1.11838 D21 2.02119 -0.00010 -0.00159 0.00423 0.00264 2.02383 D22 0.00922 -0.00011 -0.00037 -0.00469 -0.00506 0.00416 D23 -3.13655 -0.00008 -0.00019 -0.00404 -0.00423 -3.14078 D24 -3.13622 -0.00003 -0.00044 0.00191 0.00147 -3.13475 D25 0.00120 0.00000 -0.00026 0.00256 0.00229 0.00349 D26 0.00780 -0.00010 -0.00022 -0.00323 -0.00344 0.00435 D27 -3.13853 -0.00001 -0.00002 -0.00079 -0.00081 -3.13934 D28 -3.13495 -0.00008 -0.00051 -0.00113 -0.00164 -3.13659 D29 0.00190 0.00000 -0.00031 0.00130 0.00100 0.00290 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.019944 0.001800 NO RMS Displacement 0.006455 0.001200 NO Predicted change in Energy=-4.708946D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506628 -0.264217 0.214867 2 1 0 -2.087855 -0.218736 1.132206 3 1 0 -0.826662 0.581216 0.217928 4 6 0 -0.692649 -1.584739 0.216021 5 1 0 -1.372686 -2.430105 0.221428 6 1 0 -0.110807 -1.628242 1.133103 7 6 0 -2.436472 -0.173192 -0.968974 8 1 0 -3.129355 -0.990824 -1.073862 9 6 0 -2.446729 0.807071 -1.846589 10 1 0 -1.766830 1.636453 -1.778739 11 1 0 -3.132935 0.820777 -2.671712 12 6 0 0.236151 -1.678217 -0.968493 13 1 0 0.930464 -0.861985 -1.074597 14 6 0 0.245260 -2.660209 -1.844191 15 1 0 -0.434987 -3.489105 -1.774100 16 1 0 0.931516 -2.676496 -2.669237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086924 0.000000 3 H 1.084952 1.751124 0.000000 4 C 1.551238 2.156840 2.170097 0.000000 5 H 2.170035 2.496224 3.060426 1.084954 0.000000 6 H 2.156858 2.428050 2.496337 1.086955 1.751135 7 C 1.508104 2.130391 2.137605 2.537242 2.764481 8 H 2.195911 2.558823 3.072853 2.820296 2.614420 9 C 2.506203 3.170850 2.633981 3.612743 3.988680 10 H 2.766717 3.466754 2.446246 3.938148 4.548947 11 H 3.486320 4.079531 3.704903 4.481127 4.694355 12 C 2.537127 3.456012 2.764453 1.508138 2.137663 13 H 2.821251 3.793942 2.615519 2.196033 3.072976 14 C 3.612424 4.501462 3.988507 2.506150 2.633910 15 H 3.937551 4.676954 4.548527 2.766511 2.445995 16 H 4.481259 5.441337 4.694634 3.486339 3.704861 6 7 8 9 10 6 H 0.000000 7 C 3.456099 0.000000 8 H 3.793234 1.076852 0.000000 9 C 4.501760 1.315761 2.072561 0.000000 10 H 4.677550 2.092595 3.042353 1.074589 0.000000 11 H 5.441284 2.091016 2.415582 1.073264 1.824547 12 C 2.130629 3.067249 3.436603 3.761058 3.956700 13 H 2.558385 3.438292 4.061863 3.845407 3.743448 14 C 3.171123 3.760711 3.842952 4.389629 4.744902 15 H 3.466949 3.955939 3.740503 4.744417 5.295770 16 H 4.079591 4.527777 4.677327 4.921842 5.164842 11 12 13 14 15 11 H 0.000000 12 C 4.527324 0.000000 13 H 4.679068 1.076830 0.000000 14 C 4.920798 1.315765 2.072532 0.000000 15 H 5.163304 2.092545 3.042289 1.074578 0.000000 16 H 5.361966 2.091082 2.415642 1.073272 1.824537 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760832 1.074611 0.150224 2 1 0 1.188807 1.991717 -0.246208 3 1 0 0.918672 1.078998 1.223624 4 6 0 -0.760990 1.074615 -0.150435 5 1 0 -0.918736 1.078695 -1.223852 6 1 0 -1.188899 1.991931 0.245668 7 6 0 1.460298 -0.109579 -0.468499 8 1 0 1.331683 -0.215766 -1.532357 9 6 0 2.186682 -0.986047 0.191347 10 1 0 2.332760 -0.916890 1.253712 11 1 0 2.663632 -1.811490 -0.301661 12 6 0 -1.460295 -0.109552 0.468597 13 1 0 -1.333568 -0.214357 1.532796 14 6 0 -2.186243 -0.986398 -0.191235 15 1 0 -2.331801 -0.917614 -1.253686 16 1 0 -2.664250 -1.811125 0.301966 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7436036 2.1866163 1.7838058 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7319466604 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691666310 A.U. after 9 cycles Convg = 0.9075D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134704 -0.000011003 0.000103646 2 1 0.000027555 -0.000026476 0.000047853 3 1 0.000000119 -0.000001790 0.000033342 4 6 -0.000187756 0.000077095 0.000042406 5 1 0.000005136 -0.000001056 0.000025058 6 1 -0.000018374 0.000028588 0.000002879 7 6 0.000179501 -0.000138280 -0.000324682 8 1 -0.000094758 0.000097056 0.000030786 9 6 -0.000045065 -0.000120882 0.000123241 10 1 -0.000014028 0.000002480 0.000012951 11 1 -0.000018845 0.000037110 -0.000004006 12 6 -0.000061729 0.000001116 -0.000205417 13 1 0.000036698 -0.000036573 -0.000006611 14 6 0.000088588 0.000091050 0.000156217 15 1 -0.000021601 0.000011935 -0.000018231 16 1 -0.000010145 -0.000010369 -0.000019430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324682 RMS 0.000088923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000226516 RMS 0.000051814 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -3.42D-06 DEPred=-4.71D-06 R= 7.27D-01 SS= 1.41D+00 RLast= 3.18D-02 DXNew= 4.3526D+00 9.5423D-02 Trust test= 7.27D-01 RLast= 3.18D-02 DXMaxT set to 2.59D+00 ITU= 1 1 1 1 1 0 1 0 1 1 1 0 Eigenvalues --- 0.00164 0.00235 0.00291 0.01283 0.01643 Eigenvalues --- 0.02662 0.02682 0.02724 0.03191 0.04015 Eigenvalues --- 0.04685 0.05333 0.05452 0.09148 0.09704 Eigenvalues --- 0.12693 0.12783 0.13614 0.15597 0.15980 Eigenvalues --- 0.16001 0.16013 0.16213 0.19650 0.21933 Eigenvalues --- 0.22087 0.23921 0.28524 0.30831 0.31691 Eigenvalues --- 0.31852 0.32199 0.33249 0.36167 0.37035 Eigenvalues --- 0.37160 0.37230 0.37231 0.37253 0.37308 Eigenvalues --- 0.54045 0.66165 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-4.28793426D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78310 0.21338 0.00352 Iteration 1 RMS(Cart)= 0.00110941 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05399 0.00002 -0.00001 0.00008 0.00007 2.05405 R2 2.05026 0.00000 -0.00005 0.00004 0.00000 2.05026 R3 2.93141 -0.00023 -0.00016 -0.00034 -0.00050 2.93092 R4 2.84990 0.00012 0.00013 0.00013 0.00027 2.85017 R5 2.05027 0.00000 -0.00004 0.00003 -0.00001 2.05026 R6 2.05405 -0.00001 -0.00005 0.00004 0.00000 2.05405 R7 2.84997 0.00009 0.00008 0.00012 0.00020 2.85016 R8 2.03496 -0.00002 -0.00006 0.00004 -0.00001 2.03494 R9 2.48643 -0.00015 -0.00009 -0.00005 -0.00014 2.48629 R10 2.03068 -0.00001 -0.00004 0.00004 0.00000 2.03068 R11 2.02817 0.00002 -0.00010 0.00018 0.00008 2.02826 R12 2.03491 0.00000 -0.00013 0.00018 0.00005 2.03496 R13 2.48644 -0.00015 -0.00006 -0.00007 -0.00013 2.48630 R14 2.03066 0.00000 -0.00009 0.00013 0.00004 2.03070 R15 2.02819 0.00001 -0.00006 0.00011 0.00005 2.02824 A1 1.87565 -0.00002 -0.00002 -0.00005 -0.00008 1.87557 A2 1.89187 -0.00001 -0.00040 0.00038 -0.00002 1.89186 A3 1.90740 0.00007 0.00047 -0.00034 0.00013 1.90752 A4 1.91185 0.00003 -0.00006 0.00007 0.00001 1.91186 A5 1.91941 0.00004 0.00031 -0.00022 0.00009 1.91950 A6 1.95573 -0.00010 -0.00030 0.00016 -0.00014 1.95559 A7 1.91176 0.00002 -0.00005 0.00017 0.00012 1.91188 A8 1.89187 -0.00002 -0.00041 0.00039 -0.00001 1.89186 A9 1.95556 -0.00004 -0.00005 -0.00001 -0.00007 1.95549 A10 1.87562 -0.00001 -0.00001 0.00000 -0.00002 1.87561 A11 1.91945 0.00002 0.00021 -0.00012 0.00009 1.91954 A12 1.90765 0.00003 0.00031 -0.00042 -0.00011 1.90754 A13 2.01236 0.00007 -0.00010 0.00045 0.00035 2.01270 A14 2.18140 -0.00003 0.00020 -0.00039 -0.00019 2.18121 A15 2.08943 -0.00004 -0.00010 -0.00006 -0.00016 2.08927 A16 2.12700 -0.00002 -0.00018 0.00015 -0.00003 2.12697 A17 2.12620 0.00004 -0.00012 0.00039 0.00027 2.12647 A18 2.02998 -0.00001 0.00030 -0.00053 -0.00023 2.02975 A19 2.01252 0.00004 -0.00008 0.00028 0.00020 2.01272 A20 2.18126 0.00000 0.00005 -0.00009 -0.00003 2.18123 A21 2.08940 -0.00003 0.00003 -0.00019 -0.00017 2.08924 A22 2.12692 -0.00001 -0.00018 0.00021 0.00003 2.12695 A23 2.12630 0.00002 -0.00010 0.00029 0.00019 2.12649 A24 2.02997 -0.00001 0.00028 -0.00050 -0.00022 2.02974 D1 1.09162 0.00000 -0.00177 0.00166 -0.00011 1.09150 D2 -0.95000 0.00001 -0.00149 0.00134 -0.00015 -0.95015 D3 -3.05653 0.00001 -0.00158 0.00162 0.00004 -3.05649 D4 3.13331 -0.00002 -0.00205 0.00185 -0.00020 3.13311 D5 1.09170 -0.00001 -0.00178 0.00154 -0.00024 1.09145 D6 -1.01483 0.00000 -0.00186 0.00181 -0.00005 -1.01488 D7 -1.01471 -0.00001 -0.00190 0.00173 -0.00017 -1.01488 D8 -3.05632 0.00000 -0.00162 0.00141 -0.00021 -3.05653 D9 1.12033 0.00000 -0.00171 0.00169 -0.00002 1.12031 D10 -1.12071 0.00008 -0.00064 0.00511 0.00448 -1.11624 D11 2.02346 -0.00001 -0.00200 0.00189 -0.00012 2.02334 D12 3.10744 0.00003 -0.00107 0.00551 0.00444 3.11188 D13 -0.03157 -0.00005 -0.00244 0.00229 -0.00015 -0.03173 D14 0.97659 0.00004 -0.00101 0.00547 0.00446 0.98104 D15 -2.16243 -0.00005 -0.00238 0.00224 -0.00014 -2.16257 D16 0.97897 0.00000 -0.00066 0.00175 0.00109 0.98007 D17 -2.16200 -0.00003 -0.00106 0.00051 -0.00055 -2.16255 D18 3.10963 0.00001 -0.00061 0.00188 0.00127 3.11089 D19 -0.03134 -0.00002 -0.00101 0.00064 -0.00038 -0.03172 D20 -1.11838 0.00004 -0.00032 0.00155 0.00123 -1.11716 D21 2.02383 0.00000 -0.00072 0.00031 -0.00041 2.02341 D22 0.00416 0.00003 0.00106 0.00054 0.00161 0.00576 D23 -3.14078 0.00007 0.00090 0.00201 0.00291 -3.13787 D24 -3.13475 -0.00006 -0.00036 -0.00282 -0.00318 -3.13793 D25 0.00349 -0.00002 -0.00052 -0.00135 -0.00187 0.00162 D26 0.00435 0.00004 0.00073 0.00048 0.00120 0.00556 D27 -3.13934 0.00001 0.00017 0.00030 0.00048 -3.13887 D28 -3.13659 0.00001 0.00031 -0.00081 -0.00050 -3.13710 D29 0.00290 -0.00003 -0.00025 -0.00099 -0.00123 0.00166 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.005246 0.001800 NO RMS Displacement 0.001109 0.001200 YES Predicted change in Energy=-8.289698D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506677 -0.264500 0.214633 2 1 0 -2.087998 -0.219093 1.131957 3 1 0 -0.826808 0.581009 0.217847 4 6 0 -0.692703 -1.584715 0.215850 5 1 0 -1.372550 -2.430228 0.221310 6 1 0 -0.110822 -1.628081 1.132912 7 6 0 -2.436389 -0.173699 -0.969509 8 1 0 -3.132131 -0.989150 -1.072360 9 6 0 -2.446553 0.806639 -1.846932 10 1 0 -1.765836 1.635388 -1.779549 11 1 0 -3.134189 0.821914 -2.670893 12 6 0 0.236279 -1.677988 -0.968669 13 1 0 0.931297 -0.862253 -1.074234 14 6 0 0.245959 -2.660173 -1.844037 15 1 0 -0.434567 -3.488907 -1.774378 16 1 0 0.932480 -2.676714 -2.668891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086958 0.000000 3 H 1.084951 1.751102 0.000000 4 C 1.550975 2.156623 2.169873 0.000000 5 H 2.169888 2.496049 3.060294 1.084949 0.000000 6 H 2.156618 2.427853 2.496008 1.086954 1.751120 7 C 1.508244 2.130632 2.137791 2.537022 2.764367 8 H 2.196263 2.557775 3.073199 2.822232 2.616565 9 C 2.506144 3.170878 2.633970 3.612428 3.988535 10 H 2.766495 3.466951 2.446033 3.937295 4.548334 11 H 3.486452 4.079200 3.704978 4.481741 4.695171 12 C 2.536936 3.455903 2.764243 1.508241 2.137813 13 H 2.821738 3.794347 2.615991 2.196280 3.073222 14 C 3.612355 4.501418 3.988416 2.506159 2.634029 15 H 3.937306 4.676782 4.548299 2.766511 2.446095 16 H 4.481403 5.441473 4.694796 3.486461 3.705021 6 7 8 9 10 6 H 0.000000 7 C 3.455960 0.000000 8 H 3.794703 1.076845 0.000000 9 C 4.501441 1.315689 2.072399 0.000000 10 H 4.676722 2.092511 3.042216 1.074589 0.000000 11 H 5.441705 2.091143 2.415629 1.073306 1.824452 12 C 2.130637 3.066927 3.439685 3.760626 3.955306 13 H 2.558124 3.438951 4.065410 3.846054 3.743021 14 C 3.170921 3.760631 3.846985 4.389580 4.743767 15 H 3.466961 3.955465 3.744124 4.743950 5.294402 16 H 4.079438 4.527942 4.681650 4.922116 5.163919 11 12 13 14 15 11 H 0.000000 12 C 4.528480 0.000000 13 H 4.681230 1.076856 0.000000 14 C 4.922806 1.315695 2.072391 0.000000 15 H 5.164772 2.092517 3.042219 1.074601 0.000000 16 H 5.364532 2.091149 2.415616 1.073298 1.824453 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760704 1.074525 0.150456 2 1 0 1.188731 1.991745 -0.245751 3 1 0 0.918396 1.078797 1.223877 4 6 0 -0.760816 1.074579 -0.150380 5 1 0 -0.918531 1.078981 -1.223796 6 1 0 -1.188804 1.991747 0.245977 7 6 0 1.460140 -0.109763 -0.468456 8 1 0 1.335340 -0.213645 -1.532988 9 6 0 2.186404 -0.986168 0.191464 10 1 0 2.331192 -0.917743 1.254054 11 1 0 2.665648 -1.810290 -0.301621 12 6 0 -1.460178 -0.109795 0.468445 13 1 0 -1.334554 -0.214329 1.532827 14 6 0 -2.186438 -0.986183 -0.191510 15 1 0 -2.331426 -0.917564 -1.254072 16 1 0 -2.664885 -1.810875 0.301380 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7439394 2.1866078 1.7838866 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7334872312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691666892 A.U. after 8 cycles Convg = 0.5917D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105915 -0.000040259 -0.000000914 2 1 0.000002674 -0.000011300 -0.000004231 3 1 -0.000003946 0.000000474 0.000007060 4 6 -0.000081960 0.000033856 0.000010826 5 1 0.000007348 -0.000002321 0.000007002 6 1 -0.000006656 0.000010313 0.000003240 7 6 -0.000089546 0.000070424 0.000013906 8 1 0.000046644 -0.000017210 -0.000034442 9 6 -0.000055062 -0.000004129 0.000036665 10 1 0.000029192 -0.000023920 -0.000013398 11 1 0.000026753 -0.000017359 -0.000003010 12 6 0.000045823 -0.000037245 -0.000045180 13 1 -0.000028379 -0.000005477 -0.000009403 14 6 0.000011170 0.000022384 0.000023360 15 1 -0.000008335 0.000018579 -0.000001810 16 1 -0.000001636 0.000003190 0.000010331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105915 RMS 0.000033330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000069707 RMS 0.000017937 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -5.82D-07 DEPred=-8.29D-07 R= 7.02D-01 Trust test= 7.02D-01 RLast= 9.69D-03 DXMaxT set to 2.59D+00 ITU= 0 1 1 1 1 1 0 1 0 1 1 1 0 Eigenvalues --- 0.00170 0.00236 0.00291 0.01281 0.01997 Eigenvalues --- 0.02674 0.02682 0.03112 0.03570 0.04033 Eigenvalues --- 0.04635 0.05336 0.05451 0.09149 0.09581 Eigenvalues --- 0.12650 0.12793 0.13605 0.15376 0.15900 Eigenvalues --- 0.16000 0.16010 0.16084 0.19496 0.21892 Eigenvalues --- 0.22080 0.23928 0.28525 0.29545 0.31217 Eigenvalues --- 0.31852 0.31895 0.33237 0.36188 0.36994 Eigenvalues --- 0.37179 0.37230 0.37231 0.37256 0.37431 Eigenvalues --- 0.54041 0.65311 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-6.40344328D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.68553 0.24248 0.06983 0.00215 Iteration 1 RMS(Cart)= 0.00048760 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05405 -0.00001 -0.00002 0.00003 0.00000 2.05406 R2 2.05026 0.00000 -0.00001 0.00001 0.00000 2.05026 R3 2.93092 -0.00007 0.00010 -0.00035 -0.00024 2.93068 R4 2.85017 0.00003 -0.00004 0.00017 0.00013 2.85030 R5 2.05026 0.00000 -0.00001 0.00000 0.00000 2.05025 R6 2.05405 0.00000 -0.00001 0.00002 0.00001 2.05405 R7 2.85016 0.00003 -0.00004 0.00015 0.00011 2.85028 R8 2.03494 -0.00001 -0.00001 -0.00002 -0.00003 2.03491 R9 2.48629 -0.00005 0.00001 -0.00009 -0.00008 2.48621 R10 2.03068 0.00000 -0.00001 0.00001 0.00000 2.03067 R11 2.02826 -0.00002 -0.00006 0.00003 -0.00003 2.02823 R12 2.03496 -0.00002 -0.00006 0.00001 -0.00004 2.03492 R13 2.48630 -0.00005 0.00002 -0.00011 -0.00009 2.48621 R14 2.03070 -0.00001 -0.00004 0.00002 -0.00002 2.03068 R15 2.02824 -0.00001 -0.00004 0.00002 -0.00002 2.02822 A1 1.87557 0.00000 0.00002 -0.00002 0.00000 1.87557 A2 1.89186 -0.00001 -0.00013 -0.00002 -0.00015 1.89171 A3 1.90752 0.00001 0.00010 -0.00013 -0.00003 1.90749 A4 1.91186 0.00001 -0.00001 0.00014 0.00012 1.91198 A5 1.91950 0.00001 0.00008 0.00005 0.00012 1.91962 A6 1.95559 -0.00001 -0.00006 -0.00001 -0.00007 1.95552 A7 1.91188 0.00001 -0.00005 0.00016 0.00011 1.91199 A8 1.89186 -0.00001 -0.00013 -0.00001 -0.00014 1.89172 A9 1.95549 -0.00001 0.00000 -0.00003 -0.00002 1.95547 A10 1.87561 0.00000 0.00000 -0.00003 -0.00002 1.87558 A11 1.91954 0.00000 0.00004 0.00004 0.00008 1.91962 A12 1.90754 0.00001 0.00013 -0.00014 -0.00001 1.90753 A13 2.01270 0.00000 -0.00014 0.00019 0.00005 2.01275 A14 2.18121 0.00001 0.00013 -0.00012 0.00000 2.18121 A15 2.08927 -0.00001 0.00002 -0.00007 -0.00005 2.08922 A16 2.12697 -0.00001 -0.00005 -0.00003 -0.00008 2.12688 A17 2.12647 0.00000 -0.00012 0.00015 0.00002 2.12649 A18 2.02975 0.00001 0.00018 -0.00012 0.00006 2.02980 A19 2.01272 0.00000 -0.00009 0.00011 0.00002 2.01274 A20 2.18123 0.00000 0.00003 -0.00003 0.00000 2.18123 A21 2.08924 0.00000 0.00006 -0.00008 -0.00002 2.08922 A22 2.12695 -0.00001 -0.00007 0.00001 -0.00006 2.12689 A23 2.12649 0.00000 -0.00009 0.00010 0.00000 2.12649 A24 2.02974 0.00001 0.00017 -0.00011 0.00006 2.02980 D1 1.09150 -0.00001 -0.00059 0.00019 -0.00040 1.09110 D2 -0.95015 0.00000 -0.00049 0.00014 -0.00035 -0.95050 D3 -3.05649 0.00000 -0.00057 0.00033 -0.00024 -3.05672 D4 3.13311 -0.00001 -0.00065 0.00023 -0.00042 3.13269 D5 1.09145 0.00000 -0.00055 0.00018 -0.00037 1.09109 D6 -1.01488 0.00000 -0.00063 0.00038 -0.00025 -1.01513 D7 -1.01488 0.00000 -0.00060 0.00038 -0.00022 -1.01510 D8 -3.05653 0.00001 -0.00050 0.00033 -0.00017 -3.05671 D9 1.12031 0.00001 -0.00058 0.00052 -0.00005 1.12026 D10 -1.11624 -0.00001 -0.00165 0.00026 -0.00139 -1.11763 D11 2.02334 0.00002 -0.00066 0.00055 -0.00011 2.02323 D12 3.11188 -0.00002 -0.00178 0.00033 -0.00145 3.11043 D13 -0.03173 0.00002 -0.00079 0.00063 -0.00016 -0.03189 D14 0.98104 -0.00003 -0.00177 0.00013 -0.00164 0.97940 D15 -2.16257 0.00001 -0.00079 0.00043 -0.00036 -2.16292 D16 0.98007 -0.00001 -0.00060 -0.00003 -0.00063 0.97944 D17 -2.16255 0.00000 -0.00023 -0.00023 -0.00045 -2.16300 D18 3.11089 0.00000 -0.00063 0.00019 -0.00045 3.11045 D19 -0.03172 0.00001 -0.00026 -0.00002 -0.00027 -0.03200 D20 -1.11716 0.00000 -0.00053 0.00009 -0.00043 -1.11759 D21 2.02341 0.00001 -0.00015 -0.00011 -0.00026 2.02315 D22 0.00576 0.00002 -0.00016 0.00027 0.00011 0.00587 D23 -3.13787 -0.00004 -0.00062 -0.00060 -0.00122 -3.13910 D24 -3.13793 0.00005 0.00087 0.00058 0.00145 -3.13648 D25 0.00162 -0.00001 0.00041 -0.00030 0.00011 0.00174 D26 0.00556 0.00001 -0.00014 0.00046 0.00032 0.00588 D27 -3.13887 0.00000 -0.00009 0.00003 -0.00006 -3.13893 D28 -3.13710 0.00002 0.00025 0.00025 0.00050 -3.13660 D29 0.00166 0.00001 0.00030 -0.00018 0.00012 0.00178 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001929 0.001800 NO RMS Displacement 0.000488 0.001200 YES Predicted change in Energy=-1.423373D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506579 -0.264445 0.214733 2 1 0 -2.087922 -0.219247 1.132056 3 1 0 -0.826724 0.581074 0.218142 4 6 0 -0.692810 -1.584637 0.215842 5 1 0 -1.372652 -2.430150 0.221530 6 1 0 -0.110796 -1.627889 1.132829 7 6 0 -2.436362 -0.173586 -0.969434 8 1 0 -3.131110 -0.989746 -1.073198 9 6 0 -2.446746 0.806903 -1.846621 10 1 0 -1.766106 1.635698 -1.779053 11 1 0 -3.133635 0.821672 -2.671195 12 6 0 0.236060 -1.677959 -0.968838 13 1 0 0.930729 -0.862011 -1.074820 14 6 0 0.245868 -2.660324 -1.843932 15 1 0 -0.434643 -3.489041 -1.774074 16 1 0 0.932226 -2.676862 -2.668909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086961 0.000000 3 H 1.084950 1.751105 0.000000 4 C 1.550847 2.156403 2.169848 0.000000 5 H 2.169853 2.495749 3.060314 1.084947 0.000000 6 H 2.156406 2.427612 2.495741 1.086957 1.751105 7 C 1.508311 2.130670 2.137939 2.536911 2.764409 8 H 2.196344 2.558330 3.073308 2.821493 2.615963 9 C 2.506169 3.170844 2.634145 3.612410 3.988665 10 H 2.766420 3.466834 2.446111 3.937274 4.548435 11 H 3.486480 4.079430 3.705131 4.481399 4.695027 12 C 2.536859 3.455791 2.764356 1.508302 2.137925 13 H 2.821436 3.794166 2.615891 2.196332 3.073296 14 C 3.612396 4.501326 3.988641 2.506169 2.634145 15 H 3.937311 4.676588 4.548460 2.766436 2.446129 16 H 4.481396 5.441369 4.695010 3.486472 3.705127 6 7 8 9 10 6 H 0.000000 7 C 3.455830 0.000000 8 H 3.794216 1.076828 0.000000 9 C 4.501333 1.315646 2.072314 0.000000 10 H 4.676549 2.092423 3.042108 1.074587 0.000000 11 H 5.441370 2.091105 2.415541 1.073293 1.824470 12 C 2.130685 3.066753 3.438366 3.760650 3.955432 13 H 2.558331 3.438362 4.063847 3.845554 3.742648 14 C 3.170841 3.760713 3.845626 4.389970 4.744265 15 H 3.466821 3.955574 3.742812 4.744361 5.294882 16 H 4.079393 4.527912 4.680102 4.922421 5.164399 11 12 13 14 15 11 H 0.000000 12 C 4.527805 0.000000 13 H 4.679985 1.076833 0.000000 14 C 4.922368 1.315646 2.072317 0.000000 15 H 5.164459 2.092431 3.042119 1.074592 0.000000 16 H 5.363858 2.091099 2.415535 1.073289 1.824471 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760689 1.074548 0.150412 2 1 0 1.188590 1.991711 -0.246067 3 1 0 0.918514 1.079086 1.223811 4 6 0 -0.760706 1.074559 -0.150393 5 1 0 -0.918541 1.079118 -1.223789 6 1 0 -1.188606 1.991706 0.246115 7 6 0 1.460081 -0.109853 -0.468498 8 1 0 1.333964 -0.214720 -1.532761 9 6 0 2.186625 -0.986014 0.191350 10 1 0 2.331619 -0.917334 1.253892 11 1 0 2.664891 -1.810815 -0.301521 12 6 0 -1.460030 -0.109889 0.468480 13 1 0 -1.333904 -0.214768 1.532746 14 6 0 -2.186631 -0.986010 -0.191360 15 1 0 -2.331728 -0.917264 -1.253889 16 1 0 -2.664960 -1.810761 0.301526 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7444615 2.1865722 1.7838848 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7367215461 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691667014 A.U. after 8 cycles Convg = 0.2973D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005792 -0.000016926 0.000010423 2 1 0.000001127 0.000004803 -0.000000368 3 1 -0.000009057 -0.000000782 -0.000004675 4 6 -0.000007463 0.000023530 -0.000003730 5 1 0.000007163 -0.000000378 -0.000003365 6 1 0.000001792 -0.000003849 -0.000001049 7 6 0.000002884 -0.000000089 0.000006930 8 1 0.000005110 -0.000003332 0.000008909 9 6 0.000017900 -0.000001935 -0.000031534 10 1 -0.000005607 0.000007502 0.000004174 11 1 -0.000005031 0.000005617 0.000011985 12 6 0.000013620 -0.000005833 0.000011232 13 1 -0.000009499 0.000002141 0.000006237 14 6 -0.000014647 -0.000005383 -0.000022912 15 1 0.000005202 -0.000002378 0.000002146 16 1 0.000002297 -0.000002707 0.000005597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031534 RMS 0.000009562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018528 RMS 0.000005939 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -1.21D-07 DEPred=-1.42D-07 R= 8.53D-01 Trust test= 8.53D-01 RLast= 3.61D-03 DXMaxT set to 2.59D+00 ITU= 0 0 1 1 1 1 1 0 1 0 1 1 1 0 Eigenvalues --- 0.00169 0.00235 0.00293 0.01296 0.01958 Eigenvalues --- 0.02675 0.02742 0.03120 0.03952 0.04246 Eigenvalues --- 0.04820 0.05333 0.05489 0.09149 0.09417 Eigenvalues --- 0.12609 0.12779 0.13543 0.15708 0.15982 Eigenvalues --- 0.16003 0.16008 0.16368 0.19474 0.21905 Eigenvalues --- 0.22151 0.23922 0.28521 0.29045 0.31145 Eigenvalues --- 0.31855 0.31902 0.33277 0.36059 0.37042 Eigenvalues --- 0.37158 0.37227 0.37230 0.37239 0.37297 Eigenvalues --- 0.54055 0.66906 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.90452366D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.75152 0.16805 0.06352 0.01595 0.00096 Iteration 1 RMS(Cart)= 0.00023425 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05406 0.00000 0.00000 0.00000 0.00000 2.05405 R2 2.05026 -0.00001 0.00000 -0.00001 -0.00001 2.05024 R3 2.93068 -0.00001 0.00009 -0.00012 -0.00003 2.93065 R4 2.85030 -0.00001 -0.00005 0.00003 -0.00001 2.85028 R5 2.05025 0.00000 0.00000 -0.00001 -0.00001 2.05024 R6 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R7 2.85028 0.00000 -0.00004 0.00004 0.00000 2.85028 R8 2.03491 0.00000 0.00001 -0.00001 -0.00001 2.03490 R9 2.48621 0.00002 0.00002 -0.00001 0.00002 2.48623 R10 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R11 2.02823 -0.00001 -0.00001 -0.00001 -0.00002 2.02821 R12 2.03492 -0.00001 0.00000 -0.00001 -0.00001 2.03490 R13 2.48621 0.00002 0.00003 -0.00001 0.00002 2.48623 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02822 0.00000 0.00000 0.00000 -0.00001 2.02821 A1 1.87557 0.00000 0.00001 -0.00002 -0.00001 1.87556 A2 1.89171 0.00000 0.00001 0.00002 0.00003 1.89174 A3 1.90749 0.00000 0.00003 0.00000 0.00003 1.90752 A4 1.91198 0.00001 -0.00003 0.00006 0.00003 1.91201 A5 1.91962 -0.00001 -0.00001 -0.00004 -0.00006 1.91957 A6 1.95552 0.00000 0.00000 -0.00002 -0.00002 1.95550 A7 1.91199 0.00000 -0.00004 0.00007 0.00003 1.91202 A8 1.89172 0.00000 0.00000 0.00001 0.00001 1.89173 A9 1.95547 0.00001 0.00001 0.00003 0.00004 1.95551 A10 1.87558 0.00000 0.00001 -0.00003 -0.00002 1.87556 A11 1.91962 -0.00001 -0.00001 -0.00004 -0.00005 1.91957 A12 1.90753 0.00000 0.00003 -0.00004 -0.00001 1.90752 A13 2.01275 -0.00001 -0.00005 -0.00001 -0.00006 2.01269 A14 2.18121 0.00001 0.00003 -0.00001 0.00002 2.18124 A15 2.08922 0.00001 0.00002 0.00002 0.00004 2.08926 A16 2.12688 0.00000 0.00001 0.00000 0.00001 2.12689 A17 2.12649 0.00000 -0.00004 0.00002 -0.00001 2.12648 A18 2.02980 0.00000 0.00003 -0.00003 0.00000 2.02981 A19 2.01274 -0.00001 -0.00003 -0.00003 -0.00005 2.01269 A20 2.18123 0.00000 0.00001 0.00001 0.00002 2.18124 A21 2.08922 0.00001 0.00002 0.00002 0.00004 2.08926 A22 2.12689 0.00000 0.00000 0.00001 0.00000 2.12689 A23 2.12649 0.00000 -0.00002 0.00002 -0.00001 2.12648 A24 2.02980 0.00000 0.00003 -0.00002 0.00000 2.02981 D1 1.09110 0.00000 -0.00006 -0.00013 -0.00019 1.09092 D2 -0.95050 0.00000 -0.00005 -0.00014 -0.00019 -0.95069 D3 -3.05672 0.00000 -0.00009 -0.00011 -0.00020 -3.05693 D4 3.13269 0.00000 -0.00006 -0.00011 -0.00017 3.13253 D5 1.09109 0.00000 -0.00005 -0.00012 -0.00017 1.09092 D6 -1.01513 0.00000 -0.00010 -0.00009 -0.00019 -1.01532 D7 -1.01510 0.00000 -0.00010 -0.00013 -0.00023 -1.01532 D8 -3.05671 0.00000 -0.00009 -0.00014 -0.00023 -3.05693 D9 1.12026 -0.00001 -0.00013 -0.00012 -0.00024 1.12001 D10 -1.11763 0.00000 -0.00009 -0.00014 -0.00022 -1.11785 D11 2.02323 0.00000 -0.00014 -0.00006 -0.00020 2.02303 D12 3.11043 0.00000 -0.00010 -0.00009 -0.00019 3.11025 D13 -0.03189 0.00000 -0.00016 -0.00001 -0.00017 -0.03206 D14 0.97940 0.00000 -0.00006 -0.00013 -0.00018 0.97922 D15 -2.16292 0.00000 -0.00011 -0.00004 -0.00016 -2.16308 D16 0.97944 0.00000 -0.00001 -0.00020 -0.00021 0.97923 D17 -2.16300 0.00000 0.00004 -0.00010 -0.00006 -2.16306 D18 3.11045 0.00000 -0.00006 -0.00012 -0.00018 3.11026 D19 -0.03200 0.00000 -0.00001 -0.00002 -0.00003 -0.03203 D20 -1.11759 -0.00001 -0.00004 -0.00020 -0.00024 -1.11783 D21 2.02315 0.00000 0.00001 -0.00010 -0.00009 2.02306 D22 0.00587 -0.00001 -0.00008 -0.00011 -0.00019 0.00568 D23 -3.13910 0.00001 0.00014 0.00013 0.00026 -3.13883 D24 -3.13648 -0.00001 -0.00014 -0.00002 -0.00016 -3.13665 D25 0.00174 0.00001 0.00008 0.00021 0.00029 0.00202 D26 0.00588 -0.00001 -0.00012 -0.00007 -0.00019 0.00569 D27 -3.13893 0.00000 -0.00001 0.00009 0.00008 -3.13885 D28 -3.13660 0.00000 -0.00007 0.00003 -0.00003 -3.13663 D29 0.00178 0.00001 0.00005 0.00019 0.00024 0.00201 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000648 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-1.074939D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0849 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5508 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5083 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0849 -DE/DX = 0.0 ! ! R6 R(4,6) 1.087 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5083 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0768 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3156 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0746 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0733 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3156 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4625 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3871 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.2912 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.5484 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.9864 -DE/DX = 0.0 ! ! A6 A(4,1,7) 112.043 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.5489 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.3875 -DE/DX = 0.0 ! ! A9 A(1,4,12) 112.04 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.4629 -DE/DX = 0.0 ! ! A11 A(5,4,12) 109.9861 -DE/DX = 0.0 ! ! A12 A(6,4,12) 109.2933 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.3223 -DE/DX = 0.0 ! ! A14 A(1,7,9) 124.9743 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.7034 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.8615 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.8391 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.2991 -DE/DX = 0.0 ! ! A19 A(4,12,13) 115.3217 -DE/DX = 0.0 ! ! A20 A(4,12,14) 124.975 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7033 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8618 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8388 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2991 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 62.5156 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -54.4599 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -175.1374 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 179.4902 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 62.5146 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) -58.1629 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -58.1609 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -175.1364 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) 64.1861 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -64.0354 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 115.9227 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 178.2148 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -1.8271 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 56.1156 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -123.9263 -DE/DX = 0.0 ! ! D16 D(1,4,12,13) 56.1179 -DE/DX = 0.0 ! ! D17 D(1,4,12,14) -123.9309 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) 178.2155 -DE/DX = 0.0 ! ! D19 D(5,4,12,14) -1.8332 -DE/DX = 0.0 ! ! D20 D(6,4,12,13) -64.0332 -DE/DX = 0.0 ! ! D21 D(6,4,12,14) 115.9181 -DE/DX = 0.0 ! ! D22 D(1,7,9,10) 0.3365 -DE/DX = 0.0 ! ! D23 D(1,7,9,11) -179.8569 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -179.7071 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 0.0994 -DE/DX = 0.0 ! ! D26 D(4,12,14,15) 0.3368 -DE/DX = 0.0 ! ! D27 D(4,12,14,16) -179.8475 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.7139 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1018 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506579 -0.264445 0.214733 2 1 0 -2.087922 -0.219247 1.132056 3 1 0 -0.826724 0.581074 0.218142 4 6 0 -0.692810 -1.584637 0.215842 5 1 0 -1.372652 -2.430150 0.221530 6 1 0 -0.110796 -1.627889 1.132829 7 6 0 -2.436362 -0.173586 -0.969434 8 1 0 -3.131110 -0.989746 -1.073198 9 6 0 -2.446746 0.806903 -1.846621 10 1 0 -1.766106 1.635698 -1.779053 11 1 0 -3.133635 0.821672 -2.671195 12 6 0 0.236060 -1.677959 -0.968838 13 1 0 0.930729 -0.862011 -1.074820 14 6 0 0.245868 -2.660324 -1.843932 15 1 0 -0.434643 -3.489041 -1.774074 16 1 0 0.932226 -2.676862 -2.668909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086961 0.000000 3 H 1.084950 1.751105 0.000000 4 C 1.550847 2.156403 2.169848 0.000000 5 H 2.169853 2.495749 3.060314 1.084947 0.000000 6 H 2.156406 2.427612 2.495741 1.086957 1.751105 7 C 1.508311 2.130670 2.137939 2.536911 2.764409 8 H 2.196344 2.558330 3.073308 2.821493 2.615963 9 C 2.506169 3.170844 2.634145 3.612410 3.988665 10 H 2.766420 3.466834 2.446111 3.937274 4.548435 11 H 3.486480 4.079430 3.705131 4.481399 4.695027 12 C 2.536859 3.455791 2.764356 1.508302 2.137925 13 H 2.821436 3.794166 2.615891 2.196332 3.073296 14 C 3.612396 4.501326 3.988641 2.506169 2.634145 15 H 3.937311 4.676588 4.548460 2.766436 2.446129 16 H 4.481396 5.441369 4.695010 3.486472 3.705127 6 7 8 9 10 6 H 0.000000 7 C 3.455830 0.000000 8 H 3.794216 1.076828 0.000000 9 C 4.501333 1.315646 2.072314 0.000000 10 H 4.676549 2.092423 3.042108 1.074587 0.000000 11 H 5.441370 2.091105 2.415541 1.073293 1.824470 12 C 2.130685 3.066753 3.438366 3.760650 3.955432 13 H 2.558331 3.438362 4.063847 3.845554 3.742648 14 C 3.170841 3.760713 3.845626 4.389970 4.744265 15 H 3.466821 3.955574 3.742812 4.744361 5.294882 16 H 4.079393 4.527912 4.680102 4.922421 5.164399 11 12 13 14 15 11 H 0.000000 12 C 4.527805 0.000000 13 H 4.679985 1.076833 0.000000 14 C 4.922368 1.315646 2.072317 0.000000 15 H 5.164459 2.092431 3.042119 1.074592 0.000000 16 H 5.363858 2.091099 2.415535 1.073289 1.824471 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760689 1.074548 0.150412 2 1 0 1.188590 1.991711 -0.246067 3 1 0 0.918514 1.079086 1.223811 4 6 0 -0.760706 1.074559 -0.150393 5 1 0 -0.918541 1.079118 -1.223789 6 1 0 -1.188606 1.991706 0.246115 7 6 0 1.460081 -0.109853 -0.468498 8 1 0 1.333964 -0.214720 -1.532761 9 6 0 2.186625 -0.986014 0.191350 10 1 0 2.331619 -0.917334 1.253892 11 1 0 2.664891 -1.810815 -0.301521 12 6 0 -1.460030 -0.109889 0.468480 13 1 0 -1.333904 -0.214768 1.532746 14 6 0 -2.186631 -0.986010 -0.191360 15 1 0 -2.331728 -0.917264 -1.253889 16 1 0 -2.664960 -1.810761 0.301526 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7444615 2.1865722 1.7838848 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15426 -1.09907 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75867 -0.75498 -0.64666 -0.63626 -0.60000 Alpha occ. eigenvalues -- -0.59897 -0.55353 -0.52381 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19005 0.19674 0.28444 0.28764 0.30651 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35712 0.36481 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38903 0.44017 0.50066 0.52804 Alpha virt. eigenvalues -- 0.59281 0.61877 0.84680 0.90492 0.93239 Alpha virt. eigenvalues -- 0.94761 0.94782 1.01701 1.02382 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09195 1.12180 1.12277 1.14996 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27927 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35056 1.37256 1.40327 1.40428 1.44115 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62140 1.62821 1.65845 Alpha virt. eigenvalues -- 1.72966 1.76963 1.97846 2.18683 2.25564 Alpha virt. eigenvalues -- 2.49053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458623 0.387697 0.391222 0.248416 -0.041199 -0.045027 2 H 0.387697 0.503827 -0.023223 -0.045028 -0.001293 -0.001410 3 H 0.391222 -0.023223 0.500999 -0.041200 0.002908 -0.001293 4 C 0.248416 -0.045028 -0.041200 5.458624 0.391222 0.387700 5 H -0.041199 -0.001293 0.002908 0.391222 0.500996 -0.023222 6 H -0.045027 -0.001410 -0.001293 0.387700 -0.023222 0.503815 7 C 0.267091 -0.048819 -0.050519 -0.090289 -0.001258 0.003922 8 H -0.041252 -0.000154 0.002267 -0.000404 0.001945 -0.000024 9 C -0.078352 0.000534 0.001954 0.000847 0.000081 -0.000049 10 H -0.001964 0.000080 0.002358 0.000001 0.000004 0.000000 11 H 0.002631 -0.000064 0.000056 -0.000071 0.000001 0.000001 12 C -0.090304 0.003923 -0.001259 0.267083 -0.050521 -0.048815 13 H -0.000404 -0.000024 0.001946 -0.041255 0.002267 -0.000154 14 C 0.000848 -0.000049 0.000081 -0.078349 0.001954 0.000534 15 H 0.000001 0.000000 0.000004 -0.001964 0.002358 0.000080 16 H -0.000071 0.000001 0.000001 0.002631 0.000056 -0.000064 7 8 9 10 11 12 1 C 0.267091 -0.041252 -0.078352 -0.001964 0.002631 -0.090304 2 H -0.048819 -0.000154 0.000534 0.000080 -0.000064 0.003923 3 H -0.050519 0.002267 0.001954 0.002358 0.000056 -0.001259 4 C -0.090289 -0.000404 0.000847 0.000001 -0.000071 0.267083 5 H -0.001258 0.001945 0.000081 0.000004 0.000001 -0.050521 6 H 0.003922 -0.000024 -0.000049 0.000000 0.000001 -0.048815 7 C 5.266737 0.398153 0.548997 -0.055070 -0.051145 0.001764 8 H 0.398153 0.461019 -0.040210 0.002328 -0.002165 0.000186 9 C 0.548997 -0.040210 5.187664 0.399980 0.396373 0.000696 10 H -0.055070 0.002328 0.399980 0.472002 -0.021818 0.000027 11 H -0.051145 -0.002165 0.396373 -0.021818 0.467189 0.000006 12 C 0.001764 0.000186 0.000696 0.000027 0.000006 5.266749 13 H 0.000186 0.000019 0.000060 0.000028 0.000001 0.398153 14 C 0.000696 0.000060 -0.000064 0.000000 0.000004 0.549001 15 H 0.000027 0.000028 0.000000 0.000000 0.000000 -0.055070 16 H 0.000006 0.000001 0.000004 0.000000 0.000000 -0.051146 13 14 15 16 1 C -0.000404 0.000848 0.000001 -0.000071 2 H -0.000024 -0.000049 0.000000 0.000001 3 H 0.001946 0.000081 0.000004 0.000001 4 C -0.041255 -0.078349 -0.001964 0.002631 5 H 0.002267 0.001954 0.002358 0.000056 6 H -0.000154 0.000534 0.000080 -0.000064 7 C 0.000186 0.000696 0.000027 0.000006 8 H 0.000019 0.000060 0.000028 0.000001 9 C 0.000060 -0.000064 0.000000 0.000004 10 H 0.000028 0.000000 0.000000 0.000000 11 H 0.000001 0.000004 0.000000 0.000000 12 C 0.398153 0.549001 -0.055070 -0.051146 13 H 0.461022 -0.040210 0.002328 -0.002165 14 C -0.040210 5.187661 0.399979 0.396374 15 H 0.002328 0.399979 0.472003 -0.021817 16 H -0.002165 0.396374 -0.021817 0.467189 Mulliken atomic charges: 1 1 C -0.457955 2 H 0.224002 3 H 0.213698 4 C -0.457964 5 H 0.213700 6 H 0.224007 7 C -0.190479 8 H 0.218205 9 C -0.418515 10 H 0.202044 11 H 0.209001 12 C -0.190473 13 H 0.218204 14 C -0.418519 15 H 0.202043 16 H 0.209002 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020256 4 C -0.020257 7 C 0.027726 9 C -0.007470 12 C 0.027731 14 C -0.007474 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.3802 Z= 0.0000 Tot= 0.3802 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7368 YY= -38.3900 ZZ= -36.3671 XY= -0.0002 XZ= 0.6176 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9055 YY= 0.4413 ZZ= 2.4642 XY= -0.0002 XZ= 0.6176 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0031 YYY= 1.2374 ZZZ= 0.0000 XYY= 0.0002 XXY= -8.2173 XXZ= -0.0004 XZZ= -0.0001 YZZ= -0.8680 YYZ= 0.0002 XYZ= 0.3085 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2030 YYYY= -250.2982 ZZZZ= -92.9486 XXXY= 0.0019 XXXZ= 8.4303 YYYX= -0.0020 YYYZ= -0.0002 ZZZX= 3.2449 ZZZY= -0.0004 XXYY= -136.6654 XXZZ= -121.0247 YYZZ= -59.6717 XXYZ= -0.0002 YYXZ= -3.8692 ZZXY= -0.0003 N-N= 2.187367215461D+02 E-N=-9.757244785333D+02 KE= 2.312792641202D+02 1|1|UNPC-CHWS-LAP69|FOpt|RHF|3-21G|C6H10|MTS110|22-Oct-2012|0||# opt h f/3-21g geom=connectivity||MS_15_hexadiene_gauche_react||0,1|C,-1.5065 789577,-0.2644453552,0.2147329557|H,-2.0879219857,-0.2192465841,1.1320 557549|H,-0.82672443,0.5810736148,0.2181422985|C,-0.6928102232,-1.5846 369709,0.2158418111|H,-1.372651984,-2.4301504903,0.2215303585|H,-0.110 7962814,-1.6278893773,1.1328286661|C,-2.4363619036,-0.173586168,-0.969 4339915|H,-3.1311098508,-0.9897456482,-1.0731978954|C,-2.4467462735,0. 8069030873,-1.8466211276|H,-1.7661064731,1.6356979249,-1.7790526204|H, -3.1336354485,0.8216723599,-2.6711952525|C,0.2360596956,-1.6779591352, -0.9688382772|H,0.9307287872,-0.8620106487,-1.0748195865|C,0.245867616 6,-2.6603237759,-1.8439317075|H,-0.4346432289,-3.4890414024,-1.7740738 775|H,0.9322258211,-2.6768622403,-2.6689088987||Version=EM64W-G09RevC. 01|State=1-A|HF=-231.691667|RMSD=2.973e-009|RMSF=9.562e-006|Dipole=0.0 00104,0.0001178,0.1495897|Quadrupole=-0.4711226,0.1430005,0.3281222,2. 0250837,-0.0018172,-0.0006781|PG=C01 [X(C6H10)]||@ A CHEMICAL PHYSICIST MAKES PRECISE MEASUREMENTS ON IMPURE COMPOUNDS. A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS. Job cpu time: 0 days 0 hours 4 minutes 52.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 22 15:24:37 2012.