Entering Link 1 = C:\G09W\l1.exe PID= 588. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 11-Feb-2010 ****************************************** %chk=F:\3rd Year Computational Lab\Module 3\Cope Rearrangement\khaiming_react_an ti3.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; -------------------- khaiming_react_anti3 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.52973 -0.12399 0.07459 H -1.29739 -1.1376 0.32663 H -1.08335 0.12082 -0.86653 C -0.97882 0.81502 1.16379 H -1.21116 1.82862 0.91175 H -1.4252 0.5702 2.10491 C 0.54895 0.64755 1.26123 H 1.04596 0.80554 2.19552 C -3.05749 0.04348 -0.02284 H -3.55451 -0.11451 -0.95714 C -3.77243 0.39095 1.07475 H -3.27541 0.54895 2.00904 H -4.83393 0.50731 1.00705 C 1.26388 0.30007 0.16364 H 0.76686 0.14209 -0.77066 H 2.32538 0.18371 0.23134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 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) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,14) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,14) 120.0 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -60.0 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(9,1,4,7) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -90.0 estimate D2E/DX2 ! ! D11 D(2,1,9,11) 90.0 estimate D2E/DX2 ! ! D12 D(3,1,9,10) 30.0 estimate D2E/DX2 ! ! D13 D(3,1,9,11) -150.0 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 150.0 estimate D2E/DX2 ! ! D15 D(4,1,9,11) -30.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -150.0 estimate D2E/DX2 ! ! D17 D(1,4,7,14) 30.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 90.0 estimate D2E/DX2 ! ! D19 D(5,4,7,14) -90.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -30.0 estimate D2E/DX2 ! ! D21 D(6,4,7,14) 150.0 estimate D2E/DX2 ! ! D22 D(4,7,14,15) 0.0002 estimate D2E/DX2 ! ! D23 D(4,7,14,16) -179.9998 estimate D2E/DX2 ! ! D24 D(8,7,14,15) -179.9998 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 0.0002 estimate D2E/DX2 ! ! D26 D(1,9,11,12) 0.0002 estimate D2E/DX2 ! ! D27 D(1,9,11,13) 179.9999 estimate D2E/DX2 ! ! D28 D(10,9,11,12) -179.9998 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -0.0001 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 -1.529731 -0.123993 0.074594 2 1 0 -1.297391 -1.137597 0.326633 3 1 0 -1.083351 0.120823 -0.866528 4 6 0 -0.978818 0.815019 1.163792 5 1 0 -1.211158 1.828623 0.911753 6 1 0 -1.425198 0.570203 2.104914 7 6 0 0.548945 0.647548 1.261226 8 1 0 1.045964 0.805539 2.195523 9 6 0 -3.057494 0.043477 -0.022840 10 1 0 -3.554512 -0.114513 -0.957137 11 6 0 -3.772431 0.390953 1.074745 12 1 0 -3.275412 0.548946 2.009042 13 1 0 -4.833929 0.507313 1.007047 14 6 0 1.263882 0.300073 0.163641 15 1 0 0.766864 0.142085 -0.770657 16 1 0 2.325380 0.183711 0.231339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 2.514809 2.732978 2.732978 1.540000 2.148263 8 H 3.463607 3.572092 3.791962 2.272510 2.790944 9 C 1.540000 2.148263 2.148263 2.514809 2.732978 10 H 2.272510 2.790944 2.483995 3.463607 3.572092 11 C 2.509019 3.003658 3.327561 2.827019 2.941697 12 H 2.691159 3.096369 3.641061 2.461623 2.665101 13 H 3.490808 3.959267 4.210284 3.870547 3.857384 14 C 2.827019 2.941697 2.569607 2.509019 3.003658 15 H 2.461625 2.665104 1.852819 2.691159 3.096367 16 H 3.870546 3.857383 3.581719 3.490808 3.959268 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.483995 1.070000 0.000000 9 C 2.732978 3.875582 4.726546 0.000000 10 H 3.791962 4.726546 5.652446 1.070000 0.000000 11 C 2.569607 4.333003 4.964368 1.355200 2.105120 12 H 1.852818 3.898033 4.333002 2.105120 3.052261 13 H 3.581719 5.390696 6.006209 2.105120 2.425200 14 C 3.327561 1.355200 2.105120 4.333003 4.964368 15 H 3.641062 2.105120 3.052261 3.898034 4.333003 16 H 4.210284 2.105120 2.425200 5.390696 6.006209 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 5.118869 4.906387 6.159349 0.000000 15 H 4.906388 4.922628 5.887487 1.070000 0.000000 16 H 6.159349 5.887486 7.208477 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.299528 -0.683281 -0.190551 2 1 0 0.112403 -0.878536 -1.225809 3 1 0 -0.152538 -1.449265 0.404265 4 6 0 -0.299528 0.683281 0.190550 5 1 0 -0.112403 0.878536 1.225809 6 1 0 0.152538 1.449265 -0.404265 7 6 0 -1.818542 0.666381 -0.062258 8 1 0 -2.327245 1.570279 -0.325106 9 6 0 1.818542 -0.666381 0.062257 10 1 0 2.327245 -1.570279 0.325106 11 6 0 2.510980 0.493317 -0.048180 12 1 0 2.002277 1.397216 -0.311025 13 1 0 3.566399 0.505060 0.127474 14 6 0 -2.510980 -0.493317 0.048179 15 1 0 -2.002278 -1.397215 0.311030 16 1 0 -3.566398 -0.505061 -0.127476 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5928238 1.7897475 1.5769385 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7804057651 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.672012849 A.U. after 11 cycles Convg = 0.7467D-08 -V/T = 2.0022 ********************************************************************** 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 -- -11.17742 -11.17736 -11.16547 -11.16528 -11.15860 Alpha occ. eigenvalues -- -11.15855 -1.10054 -1.03857 -0.95773 -0.88230 Alpha occ. eigenvalues -- -0.76793 -0.73025 -0.67367 -0.62356 -0.61970 Alpha occ. eigenvalues -- -0.57708 -0.56299 -0.52183 -0.49816 -0.48475 Alpha occ. eigenvalues -- -0.45805 -0.35532 -0.35109 Alpha virt. eigenvalues -- 0.17939 0.18295 0.27718 0.28248 0.31440 Alpha virt. eigenvalues -- 0.32221 0.34244 0.35293 0.37360 0.37716 Alpha virt. eigenvalues -- 0.40246 0.43049 0.46296 0.50668 0.52990 Alpha virt. eigenvalues -- 0.57672 0.58723 0.89895 0.90761 0.93410 Alpha virt. eigenvalues -- 0.96881 0.98367 0.98787 1.03220 1.06839 Alpha virt. eigenvalues -- 1.07997 1.09866 1.10365 1.11214 1.12124 Alpha virt. eigenvalues -- 1.20226 1.23011 1.25349 1.32596 1.34473 Alpha virt. eigenvalues -- 1.38284 1.39454 1.40087 1.40992 1.45176 Alpha virt. eigenvalues -- 1.49621 1.49823 1.62470 1.62600 1.69674 Alpha virt. eigenvalues -- 1.78764 1.80522 2.01933 2.03657 2.19864 Alpha virt. eigenvalues -- 2.61267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452295 0.384137 0.386985 0.257024 -0.045537 -0.042030 2 H 0.384137 0.480142 -0.025137 -0.045537 0.003114 -0.002147 3 H 0.386985 -0.025137 0.506657 -0.042030 -0.002147 0.003246 4 C 0.257024 -0.045537 -0.042030 5.452296 0.384137 0.386985 5 H -0.045537 0.003114 -0.002147 0.384137 0.480142 -0.025137 6 H -0.042030 -0.002147 0.003246 0.386985 -0.025137 0.506657 7 C -0.077296 0.001499 -0.003370 0.271531 -0.040941 -0.046781 8 H 0.002067 0.000006 -0.000006 -0.031331 0.000654 -0.001532 9 C 0.271531 -0.040941 -0.046781 -0.077296 0.001499 -0.003370 10 H -0.031331 0.000654 -0.001532 0.002067 0.000006 -0.000006 11 C -0.084467 -0.000801 0.002855 -0.016136 0.001714 -0.002845 12 H -0.002004 0.000194 0.000042 -0.001767 -0.000079 0.001542 13 H 0.002525 -0.000063 -0.000041 0.000225 -0.000046 0.000044 14 C -0.016136 0.001714 -0.002845 -0.084467 -0.000801 0.002855 15 H -0.001767 -0.000079 0.001542 -0.002004 0.000194 0.000042 16 H 0.000225 -0.000046 0.000044 0.002525 -0.000063 -0.000041 7 8 9 10 11 12 1 C -0.077296 0.002067 0.271531 -0.031331 -0.084467 -0.002004 2 H 0.001499 0.000006 -0.040941 0.000654 -0.000801 0.000194 3 H -0.003370 -0.000006 -0.046781 -0.001532 0.002855 0.000042 4 C 0.271531 -0.031331 -0.077296 0.002067 -0.016136 -0.001767 5 H -0.040941 0.000654 0.001499 0.000006 0.001714 -0.000079 6 H -0.046781 -0.001532 -0.003370 -0.000006 -0.002845 0.001542 7 C 5.281435 0.402571 0.005152 -0.000036 0.000196 0.000117 8 H 0.402571 0.443615 -0.000036 0.000000 0.000003 0.000001 9 C 0.005152 -0.000036 5.281435 0.402571 0.532959 -0.054061 10 H -0.000036 0.000000 0.402571 0.443614 -0.040149 0.001881 11 C 0.000196 0.000003 0.532959 -0.040149 5.243853 0.400174 12 H 0.000117 0.000001 -0.054061 0.001881 0.400174 0.462305 13 H -0.000001 0.000000 -0.048944 -0.001491 0.394558 -0.018800 14 C 0.532959 -0.040149 0.000196 0.000003 -0.000024 -0.000005 15 H -0.054061 0.001881 0.000117 0.000001 -0.000005 0.000000 16 H -0.048944 -0.001491 -0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.002525 -0.016136 -0.001767 0.000225 2 H -0.000063 0.001714 -0.000079 -0.000046 3 H -0.000041 -0.002845 0.001542 0.000044 4 C 0.000225 -0.084467 -0.002004 0.002525 5 H -0.000046 -0.000801 0.000194 -0.000063 6 H 0.000044 0.002855 0.000042 -0.000041 7 C -0.000001 0.532959 -0.054061 -0.048944 8 H 0.000000 -0.040149 0.001881 -0.001491 9 C -0.048944 0.000196 0.000117 -0.000001 10 H -0.001491 0.000003 0.000001 0.000000 11 C 0.394558 -0.000024 -0.000005 0.000000 12 H -0.018800 -0.000005 0.000000 0.000000 13 H 0.459914 0.000000 0.000000 0.000000 14 C 0.000000 5.243853 0.400174 0.394558 15 H 0.000000 0.400174 0.462305 -0.018800 16 H 0.000000 0.394558 -0.018800 0.459914 Mulliken atomic charges: 1 1 C -0.456221 2 H 0.243292 3 H 0.222517 4 C -0.456221 5 H 0.243292 6 H 0.222517 7 C -0.224032 8 H 0.223747 9 C -0.224032 10 H 0.223747 11 C -0.431884 12 H 0.210461 13 H 0.212120 14 C -0.431884 15 H 0.210461 16 H 0.212120 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009588 4 C 0.009588 7 C -0.000285 9 C -0.000285 11 C -0.009303 14 C -0.009303 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 779.7716 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7582 YY= -36.2466 ZZ= -41.9727 XY= -0.4151 XZ= 0.9876 YZ= -1.2946 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2343 YY= 2.7459 ZZ= -2.9802 XY= -0.4151 XZ= 0.9876 YZ= -1.2946 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -789.7801 YYYY= -167.0751 ZZZZ= -60.5379 XXXY= -0.6204 XXXZ= 19.1532 YYYX= -4.9007 YYYZ= -5.7699 ZZZX= 0.6607 ZZZY= 0.7085 XXYY= -160.3892 XXZZ= -172.3799 YYZZ= -39.4877 XXYZ= -6.6316 YYXZ= 1.0749 ZZXY= -0.4031 N-N= 2.187804057651D+02 E-N=-9.756577975235D+02 KE= 2.311653272781D+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 -0.030980771 0.015109627 0.002797113 2 1 0.004290535 -0.009532982 -0.000242872 3 1 -0.001192763 -0.000733416 -0.006911365 4 6 0.030980800 -0.015109487 -0.002797158 5 1 -0.004290562 0.009532991 0.000242868 6 1 0.001192788 0.000733401 0.006911373 7 6 0.010999743 -0.011606508 -0.048306856 8 1 -0.000993070 0.001794256 0.003218004 9 6 -0.010999739 0.011606456 0.048306878 10 1 0.000993045 -0.001794439 -0.003217967 11 6 0.018420108 -0.014044001 -0.046570666 12 1 -0.010073882 0.001051269 0.001370069 13 1 -0.002153864 0.000784304 0.004585750 14 6 -0.018420059 0.014044311 0.046570607 15 1 0.010073821 -0.001051552 -0.001370013 16 1 0.002153868 -0.000784230 -0.004585768 ------------------------------------------------------------------- Cartesian Forces: Max 0.048306878 RMS 0.016826238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039291283 RMS 0.012831711 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. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.84894287D-02 EMin= 2.36824081D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.751 Iteration 1 RMS(Cart)= 0.15236645 RMS(Int)= 0.00442503 Iteration 2 RMS(Cart)= 0.00579968 RMS(Int)= 0.00044232 Iteration 3 RMS(Cart)= 0.00002052 RMS(Int)= 0.00044219 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00990 0.00000 0.01810 0.01810 2.04011 R2 2.02201 0.00541 0.00000 0.00989 0.00989 2.03190 R3 2.91018 0.00976 0.00000 0.02265 0.02265 2.93282 R4 2.91018 0.00324 0.00000 0.00751 0.00751 2.91769 R5 2.02201 0.00990 0.00000 0.01810 0.01810 2.04011 R6 2.02201 0.00541 0.00000 0.00989 0.00989 2.03190 R7 2.91018 0.00324 0.00000 0.00751 0.00751 2.91769 R8 2.02201 0.00261 0.00000 0.00478 0.00478 2.02678 R9 2.56096 -0.03929 0.00000 -0.05105 -0.05105 2.50991 R10 2.02201 0.00261 0.00000 0.00478 0.00478 2.02678 R11 2.56096 -0.03929 0.00000 -0.05105 -0.05105 2.50991 R12 2.02201 -0.00333 0.00000 -0.00608 -0.00608 2.01593 R13 2.02201 0.00193 0.00000 0.00353 0.00353 2.02554 R14 2.02201 -0.00333 0.00000 -0.00608 -0.00608 2.01593 R15 2.02201 0.00193 0.00000 0.00353 0.00353 2.02554 A1 1.91063 0.00286 0.00000 -0.01589 -0.01682 1.89382 A2 1.91063 -0.00795 0.00000 -0.01281 -0.01367 1.89697 A3 1.91063 -0.00783 0.00000 -0.01230 -0.01361 1.89703 A4 1.91063 -0.00607 0.00000 -0.01264 -0.01183 1.89881 A5 1.91063 -0.01325 0.00000 -0.04729 -0.04764 1.86300 A6 1.91063 0.03223 0.00000 0.10093 0.10061 2.01125 A7 1.91063 -0.00795 0.00000 -0.01281 -0.01367 1.89697 A8 1.91063 -0.00607 0.00000 -0.01264 -0.01183 1.89881 A9 1.91063 0.03223 0.00000 0.10093 0.10061 2.01125 A10 1.91063 0.00286 0.00000 -0.01589 -0.01682 1.89382 A11 1.91063 -0.00783 0.00000 -0.01230 -0.01361 1.89703 A12 1.91063 -0.01325 0.00000 -0.04729 -0.04764 1.86300 A13 2.09440 -0.02141 0.00000 -0.06452 -0.06457 2.02982 A14 2.09440 0.03749 0.00000 0.10888 0.10883 2.20323 A15 2.09440 -0.01608 0.00000 -0.04436 -0.04441 2.04998 A16 2.09440 -0.02141 0.00000 -0.06452 -0.06457 2.02982 A17 2.09440 0.03749 0.00000 0.10888 0.10883 2.20323 A18 2.09440 -0.01608 0.00000 -0.04436 -0.04441 2.04998 A19 2.09440 0.00983 0.00000 0.03717 0.03716 2.13155 A20 2.09440 -0.00015 0.00000 -0.00055 -0.00056 2.09383 A21 2.09440 -0.00968 0.00000 -0.03662 -0.03664 2.05776 A22 2.09440 0.00983 0.00000 0.03717 0.03716 2.13155 A23 2.09440 -0.00015 0.00000 -0.00055 -0.00056 2.09383 A24 2.09440 -0.00968 0.00000 -0.03662 -0.03664 2.05776 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04720 -0.00508 0.00000 -0.03504 -0.03535 -1.08255 D3 1.04720 -0.00529 0.00000 -0.03890 -0.03906 1.00814 D4 1.04720 0.00508 0.00000 0.03505 0.03535 1.08255 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.04720 -0.00021 0.00000 -0.00385 -0.00371 -1.05091 D7 -1.04720 0.00529 0.00000 0.03890 0.03906 -1.00814 D8 1.04720 0.00021 0.00000 0.00385 0.00371 1.05091 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.57080 0.00496 0.00000 0.03087 0.03063 -1.54017 D11 1.57080 0.00366 0.00000 0.01154 0.01138 1.58218 D12 0.52360 -0.00444 0.00000 -0.02509 -0.02429 0.49931 D13 -2.61799 -0.00575 0.00000 -0.04442 -0.04354 -2.66153 D14 2.61799 -0.00025 0.00000 -0.00772 -0.00840 2.60960 D15 -0.52360 -0.00155 0.00000 -0.02705 -0.02764 -0.55124 D16 -2.61799 0.00025 0.00000 0.00772 0.00840 -2.60960 D17 0.52360 0.00155 0.00000 0.02705 0.02764 0.55124 D18 1.57080 -0.00496 0.00000 -0.03087 -0.03063 1.54017 D19 -1.57080 -0.00366 0.00000 -0.01154 -0.01138 -1.58218 D20 -0.52360 0.00444 0.00000 0.02509 0.02429 -0.49931 D21 2.61799 0.00575 0.00000 0.04442 0.04353 2.66153 D22 0.00000 -0.00021 0.00000 -0.00454 -0.00460 -0.00460 D23 -3.14159 -0.00113 0.00000 -0.01515 -0.01521 3.12639 D24 -3.14159 0.00110 0.00000 0.01478 0.01484 -3.12675 D25 0.00000 0.00017 0.00000 0.00418 0.00424 0.00424 D26 0.00000 0.00021 0.00000 0.00454 0.00460 0.00460 D27 3.14159 0.00113 0.00000 0.01515 0.01520 -3.12639 D28 -3.14159 -0.00110 0.00000 -0.01479 -0.01485 3.12675 D29 0.00000 -0.00018 0.00000 -0.00418 -0.00424 -0.00424 Item Value Threshold Converged? Maximum Force 0.039291 0.000450 NO RMS Force 0.012832 0.000300 NO Maximum Displacement 0.539830 0.001800 NO RMS Displacement 0.151417 0.001200 NO Predicted change in Energy=-1.977511D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.618655 -0.104670 0.102738 2 1 0 -1.389609 -1.136826 0.321096 3 1 0 -1.248877 0.126460 -0.880101 4 6 0 -0.889894 0.795696 1.135648 5 1 0 -1.118939 1.827853 0.917290 6 1 0 -1.259671 0.564567 2.118487 7 6 0 0.644246 0.629501 1.187190 8 1 0 1.109441 0.803711 2.137748 9 6 0 -3.152795 0.061525 0.051196 10 1 0 -3.617989 -0.112685 -0.899362 11 6 0 -3.943000 0.377164 1.071014 12 1 0 -3.561078 0.552802 2.051479 13 1 0 -5.002069 0.452907 0.924258 14 6 0 1.434451 0.313862 0.167371 15 1 0 1.052529 0.138228 -0.813094 16 1 0 2.493520 0.238117 0.314128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079578 0.000000 3 H 1.075235 1.748877 0.000000 4 C 1.551983 2.155888 2.154063 0.000000 5 H 2.155888 3.036121 2.478354 1.079578 0.000000 6 H 2.154063 2.478354 3.030443 1.075235 1.748877 7 C 2.614529 2.829594 2.847922 1.543977 2.148887 8 H 3.522630 3.648446 3.889440 2.236428 2.739354 9 C 1.543977 2.148887 2.120479 2.614529 2.829594 10 H 2.236427 2.739353 2.381229 3.522630 3.648447 11 C 2.563650 3.061756 3.335866 3.082337 3.178592 12 H 2.828934 3.250284 3.757952 2.834249 2.979292 13 H 3.526085 3.992608 4.177167 4.131849 4.119372 14 C 3.082337 3.178592 2.886619 2.563650 3.061756 15 H 2.834250 2.979293 2.302412 2.828934 3.250282 16 H 4.131848 4.119370 3.929909 3.526085 3.992609 6 7 8 9 10 6 H 0.000000 7 C 2.120479 0.000000 8 H 2.381229 1.072527 0.000000 9 C 2.847923 4.003823 4.803248 0.000000 10 H 3.889440 4.803248 5.693190 1.072527 0.000000 11 C 2.886620 4.595650 5.181411 1.328188 2.056202 12 H 2.302412 4.293906 4.678049 2.099805 3.025487 13 H 3.929910 5.655192 6.240687 2.082122 2.358211 14 C 3.335866 1.328188 2.056202 4.595650 5.181411 15 H 3.757952 2.099805 3.025487 4.293906 4.678049 16 H 4.177167 2.082122 2.358211 5.655191 6.240686 11 12 13 14 15 11 C 0.000000 12 H 1.066782 0.000000 13 H 1.071868 1.832228 0.000000 14 C 5.453215 5.344368 6.482361 0.000000 15 H 5.344368 5.446377 6.306788 1.066782 0.000000 16 H 6.482361 6.306788 7.523446 1.071868 1.832228 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 0.383145 -0.650023 -0.181197 2 1 0 0.203871 -0.878819 -1.220909 3 1 0 -0.001007 -1.456721 0.416963 4 6 0 -0.383145 0.650024 0.181197 5 1 0 -0.203871 0.878820 1.220910 6 1 0 0.001007 1.456722 -0.416963 7 6 0 -1.907530 0.604493 -0.059718 8 1 0 -2.376649 1.535186 -0.312805 9 6 0 1.907530 -0.604493 0.059717 10 1 0 2.376648 -1.535187 0.312804 11 6 0 2.686015 0.467265 -0.037117 12 1 0 2.300127 1.427119 -0.297491 13 1 0 3.739747 0.381337 0.139425 14 6 0 -2.686015 -0.467266 0.037116 15 1 0 -2.300127 -1.427119 0.297495 16 1 0 -3.739746 -0.381338 -0.139426 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5390128 1.5842721 1.4297298 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4394906179 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.684070755 A.U. after 11 cycles Convg = 0.4579D-08 -V/T = 2.0023 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 -0.009563292 0.006457967 0.001885147 2 1 0.001871603 -0.004166443 -0.001629373 3 1 0.003992372 -0.001450575 -0.005386386 4 6 0.009563285 -0.006457889 -0.001885169 5 1 -0.001871609 0.004166435 0.001629374 6 1 -0.003992377 0.001450576 0.005386388 7 6 -0.002022616 -0.005315601 -0.018854804 8 1 -0.002871236 0.001459408 0.003793873 9 6 0.002022612 0.005315585 0.018854817 10 1 0.002871227 -0.001459520 -0.003793850 11 6 0.011386810 -0.005353494 -0.017042235 12 1 -0.000622334 0.001959302 0.004686374 13 1 -0.001311614 0.000688002 0.002921054 14 6 -0.011386778 0.005353635 0.017042192 15 1 0.000622331 -0.001959448 -0.004686333 16 1 0.001311616 -0.000687941 -0.002921069 ------------------------------------------------------------------- Cartesian Forces: Max 0.018854817 RMS 0.006787174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014319346 RMS 0.004523549 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.21D-02 DEPred=-1.98D-02 R= 6.10D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9980D-01 Trust test= 6.10D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00239 0.01227 0.01235 Eigenvalues --- 0.02681 0.02681 0.02682 0.02685 0.03735 Eigenvalues --- 0.03800 0.05259 0.05350 0.09603 0.09642 Eigenvalues --- 0.13012 0.13033 0.15337 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16109 0.21404 0.22000 Eigenvalues --- 0.22072 0.25966 0.28476 0.28519 0.36148 Eigenvalues --- 0.36800 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.44283 Eigenvalues --- 0.51120 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.75582658D-03 EMin= 2.36824081D-03 Quartic linear search produced a step of -0.05358. Iteration 1 RMS(Cart)= 0.05241952 RMS(Int)= 0.00093938 Iteration 2 RMS(Cart)= 0.00123341 RMS(Int)= 0.00003528 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00003528 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04011 0.00405 -0.00097 0.01465 0.01368 2.05379 R2 2.03190 0.00598 -0.00053 0.01746 0.01693 2.04883 R3 2.93282 -0.00648 -0.00121 -0.01560 -0.01681 2.91601 R4 2.91769 -0.01432 -0.00040 -0.04485 -0.04526 2.87244 R5 2.04011 0.00405 -0.00097 0.01465 0.01368 2.05379 R6 2.03190 0.00598 -0.00053 0.01746 0.01693 2.04883 R7 2.91769 -0.01432 -0.00040 -0.04485 -0.04525 2.87244 R8 2.02678 0.00235 -0.00026 0.00709 0.00683 2.03362 R9 2.50991 -0.01351 0.00274 -0.03634 -0.03360 2.47631 R10 2.02678 0.00235 -0.00026 0.00709 0.00683 2.03362 R11 2.50991 -0.01351 0.00274 -0.03634 -0.03360 2.47631 R12 2.01593 0.00441 0.00033 0.00954 0.00987 2.02579 R13 2.02554 0.00094 -0.00019 0.00325 0.00306 2.02859 R14 2.01593 0.00441 0.00033 0.00954 0.00987 2.02579 R15 2.02554 0.00094 -0.00019 0.00325 0.00306 2.02859 A1 1.89382 -0.00291 0.00090 -0.02223 -0.02128 1.87254 A2 1.89697 0.00287 0.00073 0.00221 0.00295 1.89992 A3 1.89703 0.00289 0.00073 0.00265 0.00341 1.90043 A4 1.89881 0.00289 0.00063 0.01490 0.01558 1.91438 A5 1.86300 0.00401 0.00255 0.01599 0.01864 1.88163 A6 2.01125 -0.00960 -0.00539 -0.01456 -0.01991 1.99134 A7 1.89697 0.00287 0.00073 0.00221 0.00295 1.89992 A8 1.89881 0.00289 0.00063 0.01490 0.01558 1.91438 A9 2.01125 -0.00960 -0.00539 -0.01456 -0.01991 1.99134 A10 1.89382 -0.00291 0.00090 -0.02223 -0.02128 1.87254 A11 1.89703 0.00289 0.00073 0.00265 0.00341 1.90043 A12 1.86300 0.00401 0.00255 0.01599 0.01864 1.88163 A13 2.02982 -0.00404 0.00346 -0.03922 -0.03577 1.99406 A14 2.20323 -0.00082 -0.00583 0.02275 0.01692 2.22014 A15 2.04998 0.00486 0.00238 0.01654 0.01892 2.06890 A16 2.02982 -0.00404 0.00346 -0.03922 -0.03577 1.99406 A17 2.20323 -0.00082 -0.00583 0.02275 0.01692 2.22014 A18 2.04998 0.00486 0.00238 0.01654 0.01892 2.06890 A19 2.13155 0.00120 -0.00199 0.01563 0.01359 2.14514 A20 2.09383 0.00257 0.00003 0.01469 0.01467 2.10850 A21 2.05776 -0.00377 0.00196 -0.03016 -0.02824 2.02951 A22 2.13155 0.00120 -0.00199 0.01563 0.01359 2.14514 A23 2.09383 0.00257 0.00003 0.01469 0.01467 2.10850 A24 2.05776 -0.00377 0.00196 -0.03016 -0.02824 2.02951 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.08255 -0.00024 0.00189 -0.01697 -0.01506 -1.09760 D3 1.00814 0.00071 0.00209 0.00499 0.00706 1.01520 D4 1.08255 0.00024 -0.00189 0.01697 0.01506 1.09760 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.05091 0.00095 0.00020 0.02195 0.02211 -1.02879 D7 -1.00814 -0.00071 -0.00209 -0.00499 -0.00706 -1.01520 D8 1.05091 -0.00095 -0.00020 -0.02195 -0.02211 1.02879 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.54017 0.00013 -0.00164 0.06926 0.06766 -1.47250 D11 1.58218 0.00024 -0.00061 0.07378 0.07315 1.65533 D12 0.49931 0.00031 0.00130 0.05306 0.05437 0.55368 D13 -2.66153 0.00042 0.00233 0.05758 0.05986 -2.60167 D14 2.60960 0.00085 0.00045 0.07448 0.07497 2.68457 D15 -0.55124 0.00096 0.00148 0.07901 0.08046 -0.47078 D16 -2.60960 -0.00085 -0.00045 -0.07448 -0.07497 -2.68457 D17 0.55124 -0.00096 -0.00148 -0.07901 -0.08046 0.47078 D18 1.54017 -0.00013 0.00164 -0.06926 -0.06766 1.47250 D19 -1.58218 -0.00024 0.00061 -0.07378 -0.07315 -1.65533 D20 -0.49931 -0.00031 -0.00130 -0.05306 -0.05437 -0.55368 D21 2.66153 -0.00042 -0.00233 -0.05758 -0.05986 2.60167 D22 -0.00460 -0.00070 0.00025 -0.01884 -0.01854 -0.02314 D23 3.12639 -0.00007 0.00081 -0.00116 -0.00030 3.12609 D24 -3.12675 -0.00073 -0.00080 -0.02287 -0.02371 3.13273 D25 0.00424 -0.00010 -0.00023 -0.00519 -0.00547 -0.00122 D26 0.00460 0.00070 -0.00025 0.01883 0.01854 0.02314 D27 -3.12639 0.00007 -0.00081 0.00116 0.00030 -3.12609 D28 3.12675 0.00073 0.00080 0.02286 0.02371 -3.13273 D29 -0.00424 0.00010 0.00023 0.00519 0.00547 0.00122 Item Value Threshold Converged? Maximum Force 0.014319 0.000450 NO RMS Force 0.004524 0.000300 NO Maximum Displacement 0.135952 0.001800 NO RMS Displacement 0.052198 0.001200 NO Predicted change in Energy=-2.601461D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.604736 -0.087600 0.085462 2 1 0 -1.353504 -1.130626 0.259107 3 1 0 -1.232862 0.173841 -0.898835 4 6 0 -0.903813 0.778626 1.152924 5 1 0 -1.155044 1.821653 0.979279 6 1 0 -1.275686 0.517186 2.137220 7 6 0 0.609161 0.633870 1.173994 8 1 0 1.060358 0.847120 2.127424 9 6 0 -3.117709 0.057156 0.064392 10 1 0 -3.568907 -0.156094 -0.889038 11 6 0 -3.895810 0.390411 1.064723 12 1 0 -3.520817 0.624741 2.041278 13 1 0 -4.960153 0.448691 0.937646 14 6 0 1.387262 0.300616 0.173662 15 1 0 1.012269 0.066285 -0.802893 16 1 0 2.451605 0.242334 0.300740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086818 0.000000 3 H 1.084195 1.748432 0.000000 4 C 1.543087 2.155546 2.164198 0.000000 5 H 2.155546 3.045322 2.499730 1.086818 0.000000 6 H 2.164198 2.499730 3.055707 1.084195 1.748432 7 C 2.570362 2.793299 2.810924 1.520029 2.135687 8 H 3.485117 3.637145 3.856217 2.193698 2.678798 9 C 1.520029 2.135687 2.119922 2.570362 2.793299 10 H 2.193698 2.678798 2.359249 3.485117 3.637146 11 C 2.537020 3.070162 3.315683 3.018367 3.093146 12 H 2.829137 3.309788 3.752641 2.767953 2.856103 13 H 3.503235 3.995319 4.164241 4.075426 4.045443 14 C 3.018367 3.093146 2.833968 2.537020 3.070162 15 H 2.767953 2.856102 2.249752 2.829137 3.309788 16 H 4.075426 4.045443 3.875431 3.503235 3.995319 6 7 8 9 10 6 H 0.000000 7 C 2.119921 0.000000 8 H 2.359249 1.076143 0.000000 9 C 2.810924 3.931078 4.726140 0.000000 10 H 3.856217 4.726140 5.615655 1.076143 0.000000 11 C 2.833968 4.512868 5.089354 1.310406 2.054926 12 H 2.249753 4.220069 4.587379 2.095884 3.032948 13 H 3.875431 5.577402 6.149868 2.076168 2.374470 14 C 3.315683 1.310406 2.054926 4.512868 5.089354 15 H 3.752641 2.095884 3.032948 4.220069 4.587379 16 H 4.164241 2.076168 2.374470 5.577402 6.149868 11 12 13 14 15 11 C 0.000000 12 H 1.072003 0.000000 13 H 1.073485 1.822275 0.000000 14 C 5.358443 5.261396 6.394942 0.000000 15 H 5.261396 5.380525 6.232618 1.072003 0.000000 16 H 6.394941 6.232618 7.441934 1.073485 1.822275 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 -0.366036 0.661755 -0.152895 2 1 0 -0.161980 0.946471 -1.181716 3 1 0 0.022769 1.449460 0.482582 4 6 0 0.366037 -0.661755 0.152895 5 1 0 0.161980 -0.946471 1.181716 6 1 0 -0.022769 -1.449460 -0.482581 7 6 0 1.871023 -0.599990 -0.051282 8 1 0 2.325550 -1.548587 -0.278552 9 6 0 -1.871023 0.599990 0.051282 10 1 0 -2.325550 1.548587 0.278551 11 6 0 -2.639577 -0.457869 -0.034879 12 1 0 -2.260387 -1.437319 -0.249552 13 1 0 -3.699557 -0.381171 0.116549 14 6 0 2.639577 0.457869 0.034878 15 1 0 2.260387 1.437319 0.249551 16 1 0 3.699557 0.381171 -0.116550 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5529061 1.6432992 1.4741971 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6257484162 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.686523965 A.U. after 12 cycles Convg = 0.5182D-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 -0.002391250 0.001854591 0.002160726 2 1 0.000588681 0.000165401 -0.001254126 3 1 0.000771741 -0.000020558 0.000863464 4 6 0.002391246 -0.001854617 -0.002160714 5 1 -0.000588657 -0.000165409 0.001254124 6 1 -0.000771750 0.000020565 -0.000863465 7 6 -0.005811523 0.002443026 0.007585982 8 1 0.000463771 0.001204397 0.000042282 9 6 0.005811514 -0.002443020 -0.007585994 10 1 -0.000463769 -0.001204365 -0.000042288 11 6 -0.004088351 0.002961169 0.004929516 12 1 -0.000350290 0.000004638 0.000802567 13 1 -0.000138973 0.000147162 0.001018622 14 6 0.004088336 -0.002961240 -0.004929494 15 1 0.000350298 -0.000004593 -0.000802577 16 1 0.000138975 -0.000147148 -0.001018625 ------------------------------------------------------------------- Cartesian Forces: Max 0.007585994 RMS 0.002643389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008663119 RMS 0.001611822 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.45D-03 DEPred=-2.60D-03 R= 9.43D-01 SS= 1.41D+00 RLast= 2.79D-01 DXNew= 8.4853D-01 8.3561D-01 Trust test= 9.43D-01 RLast= 2.79D-01 DXMaxT set to 8.36D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00237 0.00237 0.01259 0.01267 Eigenvalues --- 0.02680 0.02681 0.02682 0.02708 0.03797 Eigenvalues --- 0.03857 0.05217 0.05243 0.09470 0.09540 Eigenvalues --- 0.12925 0.12946 0.14862 0.15999 0.16000 Eigenvalues --- 0.16000 0.16089 0.16189 0.21997 0.22000 Eigenvalues --- 0.22674 0.25724 0.28519 0.28556 0.36110 Eigenvalues --- 0.36855 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37324 0.41913 Eigenvalues --- 0.53930 0.662871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.32285902D-03 EMin= 2.17230631D-03 Quartic linear search produced a step of -0.00020. Iteration 1 RMS(Cart)= 0.07778020 RMS(Int)= 0.00278480 Iteration 2 RMS(Cart)= 0.00389925 RMS(Int)= 0.00001805 Iteration 3 RMS(Cart)= 0.00000662 RMS(Int)= 0.00001781 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05379 -0.00022 0.00000 0.00273 0.00272 2.05651 R2 2.04883 -0.00052 0.00000 0.00177 0.00177 2.05060 R3 2.91601 -0.00132 0.00000 -0.00472 -0.00471 2.91130 R4 2.87244 -0.00081 0.00001 -0.00811 -0.00811 2.86433 R5 2.05379 -0.00022 0.00000 0.00273 0.00272 2.05651 R6 2.04883 -0.00052 0.00000 0.00177 0.00177 2.05060 R7 2.87244 -0.00081 0.00001 -0.00811 -0.00811 2.86433 R8 2.03362 0.00047 0.00000 0.00247 0.00247 2.03608 R9 2.47631 0.00866 0.00001 0.00637 0.00637 2.48268 R10 2.03362 0.00047 0.00000 0.00247 0.00247 2.03608 R11 2.47631 0.00866 0.00001 0.00637 0.00637 2.48268 R12 2.02579 0.00061 0.00000 0.00237 0.00236 2.02816 R13 2.02859 0.00003 0.00000 0.00075 0.00075 2.02935 R14 2.02579 0.00061 0.00000 0.00237 0.00236 2.02816 R15 2.02859 0.00003 0.00000 0.00075 0.00075 2.02935 A1 1.87254 -0.00037 0.00000 -0.01343 -0.01344 1.85910 A2 1.89992 -0.00010 0.00000 -0.00078 -0.00083 1.89909 A3 1.90043 0.00012 0.00000 0.00358 0.00356 1.90399 A4 1.91438 -0.00056 0.00000 -0.00364 -0.00368 1.91071 A5 1.88163 0.00044 0.00000 0.00329 0.00329 1.88492 A6 1.99134 0.00041 0.00000 0.00955 0.00953 2.00087 A7 1.89992 -0.00010 0.00000 -0.00078 -0.00083 1.89909 A8 1.91438 -0.00056 0.00000 -0.00364 -0.00368 1.91071 A9 1.99134 0.00041 0.00000 0.00955 0.00953 2.00087 A10 1.87254 -0.00037 0.00000 -0.01343 -0.01344 1.85910 A11 1.90043 0.00012 0.00000 0.00358 0.00356 1.90399 A12 1.88163 0.00044 0.00000 0.00329 0.00329 1.88492 A13 1.99406 0.00103 0.00001 -0.00569 -0.00570 1.98836 A14 2.22014 -0.00172 0.00000 0.00410 0.00408 2.22422 A15 2.06890 0.00068 0.00000 0.00144 0.00141 2.07032 A16 1.99406 0.00103 0.00001 -0.00569 -0.00570 1.98836 A17 2.22014 -0.00172 0.00000 0.00410 0.00408 2.22422 A18 2.06890 0.00068 0.00000 0.00144 0.00141 2.07032 A19 2.14514 0.00009 0.00000 0.00561 0.00560 2.15074 A20 2.10850 0.00100 0.00000 0.00769 0.00767 2.11618 A21 2.02951 -0.00109 0.00001 -0.01324 -0.01325 2.01627 A22 2.14514 0.00009 0.00000 0.00561 0.00560 2.15074 A23 2.10850 0.00100 0.00000 0.00769 0.00767 2.11618 A24 2.02951 -0.00109 0.00001 -0.01324 -0.01325 2.01627 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.09760 -0.00081 0.00000 -0.01867 -0.01865 -1.11625 D3 1.01520 -0.00036 0.00000 -0.01054 -0.01054 1.00466 D4 1.09760 0.00081 0.00000 0.01867 0.01865 1.11625 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.02879 0.00045 0.00000 0.00814 0.00811 -1.02068 D7 -1.01520 0.00036 0.00000 0.01054 0.01054 -1.00466 D8 1.02879 -0.00045 0.00000 -0.00814 -0.00811 1.02068 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.47250 0.00079 -0.00001 0.16429 0.16428 -1.30822 D11 1.65533 0.00065 -0.00001 0.15174 0.15175 1.80708 D12 0.55368 0.00066 -0.00001 0.15209 0.15206 0.70574 D13 -2.60167 0.00052 -0.00001 0.13954 0.13952 -2.46214 D14 2.68457 0.00054 -0.00001 0.15615 0.15612 2.84069 D15 -0.47078 0.00041 -0.00002 0.14360 0.14359 -0.32719 D16 -2.68457 -0.00054 0.00001 -0.15615 -0.15612 -2.84069 D17 0.47078 -0.00041 0.00002 -0.14360 -0.14359 0.32719 D18 1.47250 -0.00079 0.00001 -0.16429 -0.16428 1.30822 D19 -1.65533 -0.00065 0.00001 -0.15174 -0.15175 -1.80708 D20 -0.55368 -0.00066 0.00001 -0.15209 -0.15206 -0.70574 D21 2.60167 -0.00052 0.00001 -0.13954 -0.13952 2.46214 D22 -0.02314 0.00013 0.00000 -0.00200 -0.00201 -0.02515 D23 3.12609 -0.00019 0.00000 -0.01161 -0.01162 3.11447 D24 3.13273 0.00027 0.00000 0.01107 0.01109 -3.13937 D25 -0.00122 -0.00005 0.00000 0.00146 0.00147 0.00025 D26 0.02314 -0.00013 0.00000 0.00200 0.00201 0.02515 D27 -3.12609 0.00019 0.00000 0.01161 0.01162 -3.11447 D28 -3.13273 -0.00027 0.00000 -0.01107 -0.01109 3.13937 D29 0.00122 0.00005 0.00000 -0.00146 -0.00147 -0.00025 Item Value Threshold Converged? Maximum Force 0.008663 0.000450 NO RMS Force 0.001612 0.000300 NO Maximum Displacement 0.223061 0.001800 NO RMS Displacement 0.077671 0.001200 NO Predicted change in Energy=-8.454896D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.602853 -0.055494 0.061481 2 1 0 -1.314922 -1.101327 0.148869 3 1 0 -1.245122 0.283256 -0.905362 4 6 0 -0.905695 0.746520 1.176905 5 1 0 -1.193627 1.792353 1.089517 6 1 0 -1.263426 0.407770 2.143748 7 6 0 0.606773 0.646988 1.176005 8 1 0 1.065364 0.953264 2.101631 9 6 0 -3.115321 0.044038 0.062381 10 1 0 -3.573913 -0.262239 -0.863245 11 6 0 -3.890021 0.425425 1.052530 12 1 0 -3.512718 0.742780 2.005841 13 1 0 -4.959082 0.435487 0.951360 14 6 0 1.381473 0.265602 0.185855 15 1 0 1.004169 -0.051753 -0.767455 16 1 0 2.450533 0.255540 0.287026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088259 0.000000 3 H 1.085130 1.741650 0.000000 4 C 1.540592 2.153802 2.160014 0.000000 5 H 2.153802 3.045146 2.501913 1.088259 0.000000 6 H 2.160014 2.501913 3.051706 1.085130 1.741650 7 C 2.572565 2.793658 2.809609 1.515740 2.135598 8 H 3.507020 3.701404 3.850879 2.186993 2.613711 9 C 1.515740 2.135598 2.119291 2.572565 2.793658 10 H 2.186993 2.613710 2.392196 3.507020 3.701404 11 C 2.538622 3.127093 3.293789 3.004126 3.023310 12 H 2.839957 3.417511 3.718636 2.735638 2.705445 13 H 3.506739 4.035554 4.155008 4.071554 4.004850 14 C 3.004126 3.023311 2.844305 2.538622 3.127093 15 H 2.735638 2.705446 2.278280 2.839957 3.417511 16 H 4.071554 4.004851 3.883353 3.506739 4.035553 6 7 8 9 10 6 H 0.000000 7 C 2.119291 0.000000 8 H 2.392196 1.077448 0.000000 9 C 2.809609 3.931627 4.739553 0.000000 10 H 3.850879 4.739553 5.638335 1.077448 0.000000 11 C 2.844305 4.503942 5.092649 1.313778 2.059854 12 H 2.278280 4.203332 4.583919 2.103141 3.040635 13 H 3.883353 5.574400 6.155093 2.083979 2.387113 14 C 3.293789 1.313778 2.059854 4.503942 5.092649 15 H 3.718636 2.103141 3.040635 4.203332 4.583919 16 H 4.155008 2.083979 2.387113 5.574400 6.155093 11 12 13 14 15 11 C 0.000000 12 H 1.073253 0.000000 13 H 1.073884 1.816130 0.000000 14 C 5.344653 5.243391 6.388857 0.000000 15 H 5.243391 5.359544 6.225118 1.073253 0.000000 16 H 6.388857 6.225118 7.441513 1.073884 1.816130 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 0.362264 0.671799 0.103958 2 1 0 0.114834 1.054632 1.092152 3 1 0 -0.010644 1.398297 -0.610638 4 6 0 -0.362264 -0.671799 -0.103958 5 1 0 -0.114834 -1.054632 -1.092151 6 1 0 0.010644 -1.398297 0.610638 7 6 0 -1.869806 -0.605588 0.038872 8 1 0 -2.337435 -1.565222 0.184887 9 6 0 1.869806 0.605588 -0.038872 10 1 0 2.337435 1.565222 -0.184886 11 6 0 2.631846 -0.462753 0.024017 12 1 0 2.245091 -1.453302 0.169297 13 1 0 3.699475 -0.391645 -0.067301 14 6 0 -2.631846 0.462753 -0.024018 15 1 0 -2.245091 1.453302 -0.169298 16 1 0 -3.699475 0.391645 0.067300 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4735289 1.6532286 1.4753547 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7010401597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687701897 A.U. after 12 cycles Convg = 0.7614D-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 0.001540827 0.001329280 0.000991577 2 1 -0.000916146 0.000532549 -0.000442345 3 1 0.000073544 0.000757820 0.000435674 4 6 -0.001540826 -0.001329317 -0.000991561 5 1 0.000916154 -0.000532545 0.000442344 6 1 -0.000073547 -0.000757818 -0.000435677 7 6 -0.001812568 0.003299379 0.003757855 8 1 0.000261065 0.000294134 -0.000701535 9 6 0.001812566 -0.003299350 -0.003757868 10 1 -0.000261065 -0.000294124 0.000701534 11 6 -0.002116748 0.002141976 0.003591429 12 1 0.000615184 -0.000113084 -0.000538595 13 1 0.000302655 0.000141907 -0.000559212 14 6 0.002116746 -0.002141975 -0.003591428 15 1 -0.000615185 0.000113100 0.000538588 16 1 -0.000302655 -0.000141931 0.000559220 ------------------------------------------------------------------- Cartesian Forces: Max 0.003757868 RMS 0.001570892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003216500 RMS 0.000825934 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.18D-03 DEPred=-8.45D-04 R= 1.39D+00 SS= 1.41D+00 RLast= 5.28D-01 DXNew= 1.4053D+00 1.5826D+00 Trust test= 1.39D+00 RLast= 5.28D-01 DXMaxT set to 1.41D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00048 0.00237 0.00237 0.01264 0.01424 Eigenvalues --- 0.02681 0.02681 0.02693 0.02810 0.03713 Eigenvalues --- 0.03795 0.05227 0.06046 0.09568 0.09891 Eigenvalues --- 0.12974 0.12999 0.15997 0.16000 0.16000 Eigenvalues --- 0.16064 0.16080 0.17687 0.21978 0.22001 Eigenvalues --- 0.22188 0.25866 0.28519 0.28542 0.36207 Eigenvalues --- 0.36982 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37749 0.41390 Eigenvalues --- 0.53930 0.684611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.55378779D-04 EMin= 4.82162719D-04 Quartic linear search produced a step of 1.08103. Iteration 1 RMS(Cart)= 0.10373960 RMS(Int)= 0.03830800 Iteration 2 RMS(Cart)= 0.04787706 RMS(Int)= 0.00106413 Iteration 3 RMS(Cart)= 0.00171147 RMS(Int)= 0.00004955 Iteration 4 RMS(Cart)= 0.00000140 RMS(Int)= 0.00004955 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05651 -0.00079 0.00294 -0.00114 0.00180 2.05831 R2 2.05060 -0.00013 0.00191 0.00119 0.00310 2.05370 R3 2.91130 -0.00140 -0.00510 -0.00569 -0.01079 2.90051 R4 2.86433 -0.00045 -0.00876 -0.00305 -0.01182 2.85252 R5 2.05651 -0.00079 0.00294 -0.00114 0.00180 2.05831 R6 2.05060 -0.00013 0.00191 0.00119 0.00310 2.05370 R7 2.86433 -0.00045 -0.00876 -0.00305 -0.01182 2.85252 R8 2.03608 -0.00041 0.00267 -0.00124 0.00142 2.03751 R9 2.48268 0.00322 0.00689 0.00154 0.00843 2.49111 R10 2.03608 -0.00041 0.00267 -0.00124 0.00142 2.03751 R11 2.48268 0.00322 0.00689 0.00154 0.00843 2.49111 R12 2.02816 -0.00030 0.00255 -0.00170 0.00086 2.02901 R13 2.02935 -0.00025 0.00081 -0.00064 0.00018 2.02953 R14 2.02816 -0.00030 0.00255 -0.00170 0.00086 2.02901 R15 2.02935 -0.00025 0.00081 -0.00064 0.00018 2.02953 A1 1.85910 0.00017 -0.01453 0.00358 -0.01099 1.84812 A2 1.89909 0.00040 -0.00090 0.00236 0.00140 1.90049 A3 1.90399 -0.00050 0.00385 -0.01103 -0.00724 1.89676 A4 1.91071 -0.00016 -0.00397 -0.00010 -0.00417 1.90653 A5 1.88492 0.00030 0.00356 -0.00109 0.00244 1.88736 A6 2.00087 -0.00019 0.01030 0.00612 0.01635 2.01721 A7 1.89909 0.00040 -0.00090 0.00236 0.00140 1.90049 A8 1.91071 -0.00016 -0.00397 -0.00010 -0.00417 1.90653 A9 2.00087 -0.00019 0.01030 0.00612 0.01635 2.01721 A10 1.85910 0.00017 -0.01453 0.00358 -0.01099 1.84812 A11 1.90399 -0.00050 0.00385 -0.01103 -0.00724 1.89676 A12 1.88492 0.00030 0.00356 -0.00109 0.00244 1.88736 A13 1.98836 0.00142 -0.00616 0.00333 -0.00296 1.98540 A14 2.22422 -0.00193 0.00441 -0.00132 0.00296 2.22718 A15 2.07032 0.00052 0.00153 -0.00112 0.00028 2.07060 A16 1.98836 0.00142 -0.00616 0.00333 -0.00296 1.98540 A17 2.22422 -0.00193 0.00441 -0.00132 0.00296 2.22718 A18 2.07032 0.00052 0.00153 -0.00112 0.00028 2.07060 A19 2.15074 -0.00069 0.00605 -0.00261 0.00341 2.15415 A20 2.11618 -0.00016 0.00829 -0.00209 0.00617 2.12235 A21 2.01627 0.00086 -0.01432 0.00473 -0.00962 2.00665 A22 2.15074 -0.00069 0.00605 -0.00261 0.00341 2.15415 A23 2.11618 -0.00016 0.00829 -0.00209 0.00617 2.12235 A24 2.01627 0.00086 -0.01432 0.00473 -0.00962 2.00665 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11625 0.00034 -0.02016 0.00554 -0.01461 -1.13087 D3 1.00466 0.00047 -0.01139 0.00831 -0.00311 1.00155 D4 1.11625 -0.00034 0.02016 -0.00554 0.01461 1.13087 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02068 0.00013 0.00877 0.00277 0.01150 -1.00918 D7 -1.00466 -0.00047 0.01139 -0.00831 0.00311 -1.00155 D8 1.02068 -0.00013 -0.00877 -0.00277 -0.01150 1.00918 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -1.30822 0.00037 0.17760 0.10554 0.28313 -1.02509 D11 1.80708 0.00073 0.16405 0.14659 0.31064 2.11772 D12 0.70574 0.00047 0.16438 0.10340 0.26773 0.97347 D13 -2.46214 0.00083 0.15083 0.14445 0.29524 -2.16690 D14 2.84069 0.00035 0.16877 0.10658 0.27539 3.11607 D15 -0.32719 0.00072 0.15522 0.14763 0.30289 -0.02430 D16 -2.84069 -0.00035 -0.16877 -0.10658 -0.27538 -3.11607 D17 0.32719 -0.00072 -0.15522 -0.14763 -0.30289 0.02430 D18 1.30822 -0.00037 -0.17760 -0.10554 -0.28313 1.02509 D19 -1.80708 -0.00073 -0.16405 -0.14659 -0.31064 -2.11772 D20 -0.70574 -0.00047 -0.16438 -0.10340 -0.26773 -0.97347 D21 2.46214 -0.00083 -0.15083 -0.14445 -0.29524 2.16690 D22 -0.02515 0.00011 -0.00217 0.01535 0.01317 -0.01198 D23 3.11447 0.00048 -0.01257 0.03785 0.02528 3.13974 D24 -3.13937 -0.00027 0.01199 -0.02746 -0.01547 3.12834 D25 0.00025 0.00009 0.00159 -0.00496 -0.00337 -0.00312 D26 0.02515 -0.00011 0.00217 -0.01535 -0.01317 0.01198 D27 -3.11447 -0.00048 0.01257 -0.03784 -0.02528 -3.13974 D28 3.13937 0.00027 -0.01199 0.02746 0.01547 -3.12834 D29 -0.00025 -0.00009 -0.00159 0.00496 0.00337 0.00312 Item Value Threshold Converged? Maximum Force 0.003217 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.412563 0.001800 NO RMS Displacement 0.150004 0.001200 NO Predicted change in Energy=-1.759855D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.604054 0.009574 0.024410 2 1 0 -1.252989 -1.018333 -0.056472 3 1 0 -1.298481 0.501575 -0.895169 4 6 0 -0.904494 0.681452 1.213976 5 1 0 -1.255560 1.709359 1.294858 6 1 0 -1.210068 0.189451 2.133555 7 6 0 0.604139 0.688465 1.163698 8 1 0 1.065289 1.145003 2.024763 9 6 0 -3.112687 0.002561 0.074687 10 1 0 -3.573838 -0.453977 -0.786376 11 6 0 -3.888083 0.480937 1.027405 12 1 0 -3.511719 0.960832 1.911090 13 1 0 -4.958606 0.422592 0.964115 14 6 0 1.379534 0.210090 0.210980 15 1 0 1.003170 -0.269805 -0.672704 16 1 0 2.450058 0.268435 0.274270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089211 0.000000 3 H 1.086769 1.736549 0.000000 4 C 1.534884 2.150525 2.153154 0.000000 5 H 2.150525 3.044077 2.501361 1.089211 0.000000 6 H 2.153154 2.501361 3.046049 1.086769 1.736549 7 C 2.575847 2.801946 2.809595 1.509487 2.125537 8 H 3.523635 3.792885 3.811484 2.179978 2.497519 9 C 1.509487 2.125537 2.116833 2.575847 2.801945 10 H 2.179978 2.497519 2.470256 3.523635 3.792885 11 C 2.538695 3.219677 3.225331 2.996133 2.917315 12 H 2.846689 3.590300 3.603391 2.713234 2.455664 13 H 3.508084 4.104810 4.106056 4.070044 3.934173 14 C 2.996133 2.917316 2.912095 2.538695 3.219677 15 H 2.713234 2.455665 2.437645 2.846689 3.590300 16 H 4.070044 3.934173 3.933635 3.508084 4.104810 6 7 8 9 10 6 H 0.000000 7 C 2.116833 0.000000 8 H 2.470256 1.078201 0.000000 9 C 2.809595 3.933345 4.750100 0.000000 10 H 3.811484 4.750100 5.655152 1.078201 0.000000 11 C 2.912095 4.499077 5.096234 1.318239 2.064611 12 H 2.437646 4.192023 4.582122 2.109475 3.046616 13 H 3.933635 5.572670 6.159072 2.091632 2.397953 14 C 3.225331 1.318239 2.064611 4.499077 5.096234 15 H 3.603392 2.109475 3.046616 4.192023 4.582122 16 H 4.106056 2.091632 2.397953 5.572670 6.159072 11 12 13 14 15 11 C 0.000000 12 H 1.073708 0.000000 13 H 1.073979 1.811062 0.000000 14 C 5.337387 5.232432 6.386266 0.000000 15 H 5.232432 5.345529 6.221043 1.073708 0.000000 16 H 6.386266 6.221043 7.442308 1.073979 1.811062 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 0.361311 0.677028 0.007401 2 1 0 0.042441 1.237329 0.885334 3 1 0 0.042635 1.262349 -0.851035 4 6 0 -0.361311 -0.677028 -0.007401 5 1 0 -0.042441 -1.237329 -0.885334 6 1 0 -0.042635 -1.262349 0.851035 7 6 0 -1.869324 -0.611082 0.002483 8 1 0 -2.346267 -1.577952 0.016865 9 6 0 1.869324 0.611082 -0.002483 10 1 0 2.346267 1.577952 -0.016864 11 6 0 2.627456 -0.467323 0.003188 12 1 0 2.234486 -1.466532 0.005372 13 1 0 3.699408 -0.401696 -0.003293 14 6 0 -2.627456 0.467323 -0.003188 15 1 0 -2.234486 1.466531 -0.005373 16 1 0 -3.699408 0.401696 0.003292 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4314048 1.6597486 1.4750560 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7862674743 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.688817321 A.U. after 12 cycles Convg = 0.4344D-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 0.005984012 -0.002032472 -0.001934698 2 1 -0.001598508 0.000690885 0.000542253 3 1 0.000023042 0.000985736 0.000077552 4 6 -0.005984008 0.002032502 0.001934689 5 1 0.001598477 -0.000690879 -0.000542247 6 1 -0.000023028 -0.000985738 -0.000077555 7 6 0.003836968 -0.000063002 -0.001415683 8 1 -0.000065546 -0.000045442 -0.001125081 9 6 -0.003836960 0.000062957 0.001415702 10 1 0.000065546 0.000045456 0.001125073 11 6 0.000767894 0.001121730 0.000245579 12 1 0.001625852 -0.001044831 -0.000728720 13 1 0.000457891 -0.000736065 -0.001518045 14 6 -0.000767885 -0.001121742 -0.000245576 15 1 -0.001625855 0.001044838 0.000728715 16 1 -0.000457892 0.000736066 0.001518043 ------------------------------------------------------------------- Cartesian Forces: Max 0.005984012 RMS 0.001770358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003362852 RMS 0.001220511 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.12D-03 DEPred=-1.76D-03 R= 6.34D-01 SS= 1.41D+00 RLast= 1.01D+00 DXNew= 2.3635D+00 3.0162D+00 Trust test= 6.34D-01 RLast= 1.01D+00 DXMaxT set to 2.36D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.00237 0.00237 0.01264 0.01428 Eigenvalues --- 0.02680 0.02681 0.02682 0.02908 0.03599 Eigenvalues --- 0.03701 0.05197 0.05967 0.09736 0.10016 Eigenvalues --- 0.12921 0.13108 0.15775 0.16000 0.16000 Eigenvalues --- 0.16000 0.16066 0.16996 0.21463 0.21974 Eigenvalues --- 0.22000 0.26491 0.28354 0.28519 0.35437 Eigenvalues --- 0.36857 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37482 0.40676 Eigenvalues --- 0.53930 0.709421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.72510287D-04 EMin= 1.82036942D-03 Quartic linear search produced a step of -0.06016. Iteration 1 RMS(Cart)= 0.01325208 RMS(Int)= 0.00009363 Iteration 2 RMS(Cart)= 0.00010794 RMS(Int)= 0.00002413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05831 -0.00121 -0.00011 -0.00292 -0.00303 2.05528 R2 2.05370 0.00039 -0.00019 0.00026 0.00008 2.05377 R3 2.90051 -0.00059 0.00065 -0.00153 -0.00089 2.89963 R4 2.85252 0.00094 0.00071 0.00447 0.00518 2.85770 R5 2.05831 -0.00121 -0.00011 -0.00292 -0.00303 2.05528 R6 2.05370 0.00039 -0.00019 0.00026 0.00008 2.05377 R7 2.85252 0.00094 0.00071 0.00447 0.00518 2.85770 R8 2.03751 -0.00095 -0.00009 -0.00203 -0.00212 2.03539 R9 2.49111 -0.00336 -0.00051 -0.00151 -0.00202 2.48909 R10 2.03751 -0.00095 -0.00009 -0.00203 -0.00212 2.03539 R11 2.49111 -0.00336 -0.00051 -0.00151 -0.00202 2.48909 R12 2.02901 -0.00050 -0.00005 -0.00146 -0.00151 2.02750 R13 2.02953 -0.00033 -0.00001 -0.00076 -0.00077 2.02875 R14 2.02901 -0.00050 -0.00005 -0.00146 -0.00151 2.02750 R15 2.02953 -0.00033 -0.00001 -0.00076 -0.00077 2.02875 A1 1.84812 0.00012 0.00066 0.00684 0.00749 1.85561 A2 1.90049 0.00150 -0.00008 0.00669 0.00658 1.90707 A3 1.89676 0.00010 0.00044 -0.00431 -0.00386 1.89290 A4 1.90653 0.00040 0.00025 -0.00227 -0.00203 1.90450 A5 1.88736 0.00130 -0.00015 0.00257 0.00240 1.88976 A6 2.01721 -0.00317 -0.00098 -0.00824 -0.00924 2.00797 A7 1.90049 0.00150 -0.00008 0.00669 0.00658 1.90707 A8 1.90653 0.00040 0.00025 -0.00227 -0.00203 1.90450 A9 2.01721 -0.00317 -0.00098 -0.00824 -0.00924 2.00797 A10 1.84812 0.00012 0.00066 0.00684 0.00749 1.85561 A11 1.89676 0.00010 0.00044 -0.00431 -0.00386 1.89290 A12 1.88736 0.00130 -0.00015 0.00257 0.00240 1.88976 A13 1.98540 0.00155 0.00018 0.00665 0.00680 1.99220 A14 2.22718 -0.00232 -0.00018 -0.00695 -0.00715 2.22003 A15 2.07060 0.00077 -0.00002 0.00031 0.00027 2.07087 A16 1.98540 0.00155 0.00018 0.00665 0.00680 1.99220 A17 2.22718 -0.00232 -0.00018 -0.00695 -0.00715 2.22003 A18 2.07060 0.00077 -0.00002 0.00031 0.00027 2.07087 A19 2.15415 -0.00141 -0.00021 -0.00622 -0.00650 2.14765 A20 2.12235 -0.00103 -0.00037 -0.00466 -0.00509 2.11725 A21 2.00665 0.00245 0.00058 0.01106 0.01157 2.01822 A22 2.15415 -0.00141 -0.00021 -0.00622 -0.00650 2.14765 A23 2.12235 -0.00103 -0.00037 -0.00466 -0.00509 2.11725 A24 2.00665 0.00245 0.00058 0.01106 0.01157 2.01822 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.13087 0.00119 0.00088 0.01056 0.01145 -1.11942 D3 1.00155 0.00095 0.00019 0.00628 0.00650 1.00805 D4 1.13087 -0.00119 -0.00088 -0.01056 -0.01145 1.11942 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00918 -0.00024 -0.00069 -0.00428 -0.00495 -1.01413 D7 -1.00155 -0.00095 -0.00019 -0.00628 -0.00650 -1.00805 D8 1.00918 0.00024 0.00069 0.00428 0.00495 1.01413 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.02509 -0.00028 -0.01703 0.04068 0.02367 -1.00141 D11 2.11772 -0.00034 -0.01869 0.02722 0.00854 2.12626 D12 0.97347 0.00059 -0.01611 0.04783 0.03173 1.00520 D13 -2.16690 0.00053 -0.01776 0.03437 0.01660 -2.15030 D14 3.11607 -0.00008 -0.01657 0.04112 0.02454 3.14061 D15 -0.02430 -0.00015 -0.01822 0.02766 0.00941 -0.01489 D16 -3.11607 0.00008 0.01657 -0.04112 -0.02454 -3.14061 D17 0.02430 0.00015 0.01822 -0.02765 -0.00941 0.01489 D18 1.02509 0.00028 0.01703 -0.04068 -0.02367 1.00141 D19 -2.11772 0.00034 0.01869 -0.02722 -0.00854 -2.12626 D20 -0.97347 -0.00059 0.01611 -0.04783 -0.03173 -1.00520 D21 2.16690 -0.00053 0.01776 -0.03437 -0.01660 2.15031 D22 -0.01198 0.00049 -0.00079 0.01453 0.01375 0.00177 D23 3.13974 0.00001 -0.00152 -0.00750 -0.00901 3.13073 D24 3.12834 0.00056 0.00093 0.02857 0.02949 -3.12536 D25 -0.00312 0.00008 0.00020 0.00654 0.00673 0.00361 D26 0.01198 -0.00049 0.00079 -0.01453 -0.01375 -0.00177 D27 -3.13974 -0.00001 0.00152 0.00750 0.00901 -3.13073 D28 -3.12834 -0.00056 -0.00093 -0.02857 -0.02949 3.12536 D29 0.00312 -0.00008 -0.00020 -0.00654 -0.00673 -0.00361 Item Value Threshold Converged? Maximum Force 0.003363 0.000450 NO RMS Force 0.001221 0.000300 NO Maximum Displacement 0.045778 0.001800 NO RMS Displacement 0.013279 0.001200 NO Predicted change in Energy=-1.903746D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.597141 0.010775 0.020026 2 1 0 -1.250367 -1.016643 -0.063951 3 1 0 -1.288330 0.512892 -0.893028 4 6 0 -0.911408 0.680251 1.218360 5 1 0 -1.258182 1.707669 1.302337 6 1 0 -1.220219 0.178134 2.131414 7 6 0 0.600001 0.687644 1.169160 8 1 0 1.066116 1.160052 2.017495 9 6 0 -3.108550 0.003382 0.069226 10 1 0 -3.574664 -0.469026 -0.779109 11 6 0 -3.876644 0.488612 1.022914 12 1 0 -3.487494 0.959738 1.904806 13 1 0 -4.946653 0.423244 0.964923 14 6 0 1.368096 0.202415 0.215471 15 1 0 0.978945 -0.268711 -0.666421 16 1 0 2.438104 0.267783 0.273463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087608 0.000000 3 H 1.086809 1.740197 0.000000 4 C 1.534416 2.153756 2.151287 0.000000 5 H 2.153756 3.047733 2.499605 1.087608 0.000000 6 H 2.151287 2.499605 3.043674 1.086809 1.740197 7 C 2.570232 2.801610 2.801598 1.512228 2.123919 8 H 3.521882 3.799541 3.799128 2.186190 2.492728 9 C 1.512228 2.123919 2.121022 2.570232 2.801610 10 H 2.186190 2.492728 2.490877 3.521882 3.799541 11 C 2.535794 3.216271 3.220372 2.977844 2.901814 12 H 2.833083 3.575867 3.586624 2.680586 2.427386 13 H 3.504596 4.098095 4.104064 4.051356 3.920257 14 C 2.977844 2.901814 2.895128 2.535794 3.216271 15 H 2.680586 2.427386 2.408898 2.833083 3.575867 16 H 4.051356 3.920257 3.912427 3.504595 4.098095 6 7 8 9 10 6 H 0.000000 7 C 2.121022 0.000000 8 H 2.490877 1.077081 0.000000 9 C 2.801598 3.928285 4.749892 0.000000 10 H 3.799128 4.749892 5.657891 1.077081 0.000000 11 C 2.895128 4.483454 5.086344 1.317170 2.062898 12 H 2.408899 4.162070 4.559406 2.104179 3.041770 13 H 3.912428 5.556707 6.148510 2.087385 2.391682 14 C 3.220372 1.317170 2.062898 4.483454 5.086344 15 H 3.586624 2.104179 3.041770 4.162070 4.559406 16 H 4.104064 2.087385 2.391682 5.556707 6.148510 11 12 13 14 15 11 C 0.000000 12 H 1.072908 0.000000 13 H 1.073571 1.816687 0.000000 14 C 5.314242 5.196551 6.362899 0.000000 15 H 5.196551 5.298054 6.184884 1.072908 0.000000 16 H 6.362899 6.184884 7.418687 1.073571 1.816687 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 0.355248 0.679994 0.003801 2 1 0 0.040008 1.244706 0.878224 3 1 0 0.035119 1.253717 -0.861944 4 6 0 -0.355248 -0.679994 -0.003800 5 1 0 -0.040008 -1.244706 -0.878223 6 1 0 -0.035119 -1.253717 0.861944 7 6 0 -1.865979 -0.613158 0.003823 8 1 0 -2.349587 -1.575554 -0.000684 9 6 0 1.865979 0.613158 -0.003823 10 1 0 2.349587 1.575554 0.000684 11 6 0 2.615192 -0.470173 -0.000421 12 1 0 2.208415 -1.462923 0.010134 13 1 0 3.686913 -0.407296 0.003377 14 6 0 -2.615192 0.470173 0.000421 15 1 0 -2.208415 1.462923 -0.010135 16 1 0 -3.686913 0.407296 -0.003378 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3802400 1.6725263 1.4843682 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1001163047 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689017959 A.U. after 10 cycles Convg = 0.3325D-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 0.002133098 -0.000052691 -0.001559496 2 1 -0.000523086 0.000281288 0.000514544 3 1 -0.000172566 0.000315754 -0.000102804 4 6 -0.002133099 0.000052676 0.001559504 5 1 0.000523086 -0.000281289 -0.000514543 6 1 0.000172561 -0.000315756 0.000102807 7 6 0.001563738 0.000835846 -0.001400424 8 1 -0.000198333 -0.000635818 0.000199679 9 6 -0.001563736 -0.000835805 0.001400403 10 1 0.000198335 0.000635802 -0.000199671 11 6 0.000355598 -0.000530007 0.000554702 12 1 0.000453326 0.000334849 -0.000590626 13 1 0.000134847 0.000011408 -0.000656682 14 6 -0.000355597 0.000530032 -0.000554717 15 1 -0.000453325 -0.000334862 0.000590633 16 1 -0.000134847 -0.000011426 0.000656692 ------------------------------------------------------------------- Cartesian Forces: Max 0.002133099 RMS 0.000794829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001119518 RMS 0.000411531 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 5 6 DE= -2.01D-04 DEPred=-1.90D-04 R= 1.05D+00 SS= 1.41D+00 RLast= 9.54D-02 DXNew= 3.9749D+00 2.8605D-01 Trust test= 1.05D+00 RLast= 9.54D-02 DXMaxT set to 2.36D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.00237 0.00237 0.01261 0.01532 Eigenvalues --- 0.02674 0.02681 0.02682 0.03518 0.03666 Eigenvalues --- 0.04270 0.05209 0.05381 0.09646 0.09917 Eigenvalues --- 0.13025 0.13045 0.14349 0.15999 0.16000 Eigenvalues --- 0.16000 0.16061 0.16223 0.21487 0.21979 Eigenvalues --- 0.22000 0.24265 0.28284 0.28519 0.34625 Eigenvalues --- 0.36811 0.37201 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37389 0.39907 Eigenvalues --- 0.53930 0.655681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.10932790D-04 EMin= 1.84364719D-03 Quartic linear search produced a step of 0.05639. Iteration 1 RMS(Cart)= 0.00584305 RMS(Int)= 0.00003804 Iteration 2 RMS(Cart)= 0.00005609 RMS(Int)= 0.00001698 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05528 -0.00047 -0.00017 -0.00191 -0.00208 2.05320 R2 2.05377 0.00018 0.00000 -0.00015 -0.00015 2.05362 R3 2.89963 -0.00002 -0.00005 0.00062 0.00057 2.90020 R4 2.85770 0.00044 0.00029 0.00411 0.00440 2.86209 R5 2.05528 -0.00047 -0.00017 -0.00191 -0.00208 2.05320 R6 2.05377 0.00018 0.00000 -0.00015 -0.00015 2.05362 R7 2.85770 0.00044 0.00029 0.00411 0.00440 2.86209 R8 2.03539 -0.00021 -0.00012 -0.00068 -0.00080 2.03459 R9 2.48909 -0.00112 -0.00011 0.00026 0.00015 2.48924 R10 2.03539 -0.00021 -0.00012 -0.00068 -0.00080 2.03459 R11 2.48909 -0.00112 -0.00011 0.00026 0.00015 2.48924 R12 2.02750 -0.00017 -0.00009 -0.00065 -0.00074 2.02677 R13 2.02875 -0.00010 -0.00004 -0.00034 -0.00039 2.02837 R14 2.02750 -0.00017 -0.00009 -0.00065 -0.00074 2.02677 R15 2.02875 -0.00010 -0.00004 -0.00034 -0.00039 2.02837 A1 1.85561 0.00015 0.00042 0.00473 0.00515 1.86076 A2 1.90707 0.00019 0.00037 0.00001 0.00037 1.90744 A3 1.89290 0.00009 -0.00022 -0.00155 -0.00178 1.89112 A4 1.90450 0.00035 -0.00011 0.00091 0.00080 1.90530 A5 1.88976 0.00025 0.00014 0.00140 0.00154 1.89130 A6 2.00797 -0.00094 -0.00052 -0.00474 -0.00527 2.00270 A7 1.90707 0.00019 0.00037 0.00001 0.00037 1.90744 A8 1.90450 0.00035 -0.00011 0.00091 0.00080 1.90530 A9 2.00797 -0.00094 -0.00052 -0.00474 -0.00527 2.00270 A10 1.85561 0.00015 0.00042 0.00473 0.00515 1.86076 A11 1.89290 0.00009 -0.00022 -0.00155 -0.00178 1.89112 A12 1.88976 0.00025 0.00014 0.00140 0.00154 1.89130 A13 1.99220 0.00010 0.00038 0.00162 0.00196 1.99416 A14 2.22003 -0.00048 -0.00040 -0.00279 -0.00323 2.21680 A15 2.07087 0.00038 0.00002 0.00138 0.00135 2.07222 A16 1.99220 0.00010 0.00038 0.00162 0.00196 1.99416 A17 2.22003 -0.00048 -0.00040 -0.00279 -0.00323 2.21680 A18 2.07087 0.00038 0.00002 0.00138 0.00135 2.07222 A19 2.14765 -0.00037 -0.00037 -0.00260 -0.00300 2.14465 A20 2.11725 -0.00040 -0.00029 -0.00256 -0.00288 2.11437 A21 2.01822 0.00078 0.00065 0.00533 0.00595 2.02416 A22 2.14765 -0.00037 -0.00037 -0.00260 -0.00300 2.14465 A23 2.11725 -0.00040 -0.00029 -0.00256 -0.00288 2.11437 A24 2.01822 0.00078 0.00065 0.00533 0.00595 2.02416 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11942 0.00047 0.00065 0.00617 0.00682 -1.11260 D3 1.00805 0.00040 0.00037 0.00538 0.00575 1.01380 D4 1.11942 -0.00047 -0.00065 -0.00617 -0.00682 1.11260 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01413 -0.00007 -0.00028 -0.00079 -0.00106 -1.01519 D7 -1.00805 -0.00040 -0.00037 -0.00538 -0.00575 -1.01380 D8 1.01413 0.00007 0.00028 0.00079 0.00106 1.01519 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.00141 -0.00041 0.00133 -0.01732 -0.01598 -1.01740 D11 2.12626 -0.00002 0.00048 0.00088 0.00136 2.12763 D12 1.00520 -0.00007 0.00179 -0.01184 -0.01005 0.99515 D13 -2.15030 0.00033 0.00094 0.00636 0.00730 -2.14301 D14 3.14061 -0.00008 0.00138 -0.01284 -0.01146 3.12915 D15 -0.01489 0.00032 0.00053 0.00536 0.00588 -0.00901 D16 -3.14061 0.00008 -0.00138 0.01284 0.01146 -3.12915 D17 0.01489 -0.00032 -0.00053 -0.00536 -0.00588 0.00901 D18 1.00141 0.00041 -0.00133 0.01732 0.01598 1.01740 D19 -2.12626 0.00002 -0.00048 -0.00088 -0.00136 -2.12763 D20 -1.00520 0.00007 -0.00179 0.01184 0.01005 -0.99515 D21 2.15031 -0.00033 -0.00094 -0.00636 -0.00730 2.14301 D22 0.00177 -0.00027 0.00078 -0.00074 0.00003 0.00180 D23 3.13073 0.00048 -0.00051 0.01598 0.01548 -3.13698 D24 -3.12536 -0.00068 0.00166 -0.01967 -0.01800 3.13983 D25 0.00361 0.00006 0.00038 -0.00294 -0.00256 0.00105 D26 -0.00177 0.00027 -0.00078 0.00074 -0.00003 -0.00180 D27 -3.13073 -0.00048 0.00051 -0.01598 -0.01548 3.13698 D28 3.12536 0.00068 -0.00166 0.01967 0.01800 -3.13983 D29 -0.00361 -0.00006 -0.00038 0.00294 0.00256 -0.00105 Item Value Threshold Converged? Maximum Force 0.001120 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.020094 0.001800 NO RMS Displacement 0.005878 0.001200 NO Predicted change in Energy=-5.616021D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.593489 0.009371 0.018543 2 1 0 -1.245222 -1.016613 -0.062472 3 1 0 -1.286560 0.514604 -0.893333 4 6 0 -0.915060 0.681656 1.219843 5 1 0 -1.263327 1.707640 1.300858 6 1 0 -1.221989 0.176422 2.131719 7 6 0 0.598546 0.694524 1.167796 8 1 0 1.066513 1.157150 2.019957 9 6 0 -3.107095 -0.003498 0.070590 10 1 0 -3.575061 -0.466124 -0.781571 11 6 0 -3.871891 0.484640 1.025551 12 1 0 -3.476861 0.960202 1.901958 13 1 0 -4.941943 0.427673 0.963451 14 6 0 1.363342 0.206386 0.212835 15 1 0 0.968312 -0.269176 -0.663572 16 1 0 2.433395 0.263353 0.274935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086507 0.000000 3 H 1.086731 1.742603 0.000000 4 C 1.534717 2.153476 2.152077 0.000000 5 H 2.153476 3.046400 2.497669 1.086507 0.000000 6 H 2.152077 2.497669 3.044582 1.086731 1.742603 7 C 2.568119 2.800184 2.798973 1.514555 2.123836 8 H 3.521174 3.795507 3.799615 2.189270 2.499658 9 C 1.514555 2.123836 2.124129 2.568119 2.800185 10 H 2.189270 2.499658 2.492299 3.521174 3.795507 11 C 2.535954 3.215112 3.219775 2.969750 2.894154 12 H 2.828148 3.570294 3.579054 2.665651 2.412409 13 H 3.504280 4.099296 4.100858 4.043023 3.909524 14 C 2.969750 2.894154 2.888008 2.535954 3.215112 15 H 2.665651 2.412409 2.398239 2.828148 3.570294 16 H 4.043023 3.909524 3.907178 3.504280 4.099296 6 7 8 9 10 6 H 0.000000 7 C 2.124129 0.000000 8 H 2.492299 1.076658 0.000000 9 C 2.798973 3.927196 4.750382 0.000000 10 H 3.799615 4.750382 5.659309 1.076658 0.000000 11 C 2.888007 4.477621 5.082218 1.317249 2.063431 12 H 2.398239 4.149520 4.549171 2.102226 3.040621 13 H 3.907178 5.550675 6.144094 2.085612 2.390050 14 C 3.219775 1.317249 2.063431 4.477621 5.082218 15 H 3.579054 2.102226 3.040621 4.149520 4.549171 16 H 4.100858 2.085612 2.390050 5.550675 6.144094 11 12 13 14 15 11 C 0.000000 12 H 1.072519 0.000000 13 H 1.073366 1.819574 0.000000 14 C 5.305243 5.181596 6.353662 0.000000 15 H 5.181596 5.277582 6.169597 1.072519 0.000000 16 H 6.353662 6.169597 7.409229 1.073366 1.819574 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 -0.351931 0.681889 -0.003383 2 1 0 -0.036622 1.244165 -0.877981 3 1 0 -0.032579 1.252509 0.864598 4 6 0 0.351931 -0.681889 0.003383 5 1 0 0.036622 -1.244165 0.877981 6 1 0 0.032579 -1.252509 -0.864598 7 6 0 1.864980 -0.614464 -0.000233 8 1 0 2.350544 -1.575383 -0.007657 9 6 0 -1.864980 0.614464 0.000233 10 1 0 -2.350544 1.575383 0.007657 11 6 0 -2.610361 -0.471607 -0.001088 12 1 0 -2.197197 -1.461335 -0.006669 13 1 0 -3.681906 -0.409513 0.006036 14 6 0 2.610361 0.471607 0.001088 15 1 0 2.197197 1.461335 0.006670 16 1 0 3.681906 0.409513 -0.006036 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3481985 1.6775759 1.4878653 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1839106908 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689062248 A.U. after 12 cycles Convg = 0.5786D-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 -0.000181273 0.000209197 -0.000235572 2 1 0.000034966 -0.000175683 0.000146583 3 1 -0.000304715 0.000036422 -0.000079100 4 6 0.000181273 -0.000209190 0.000235568 5 1 -0.000034968 0.000175683 -0.000146582 6 1 0.000304720 -0.000036424 0.000079100 7 6 0.000353225 -0.000797912 -0.000703343 8 1 -0.000151703 0.000162723 0.000058961 9 6 -0.000353225 0.000797899 0.000703351 10 1 0.000151703 -0.000162719 -0.000058962 11 6 0.000569167 -0.000196970 -0.000762008 12 1 -0.000071863 -0.000021104 -0.000004823 13 1 -0.000010702 -0.000164880 0.000070552 14 6 -0.000569168 0.000196977 0.000762004 15 1 0.000071863 0.000021102 0.000004824 16 1 0.000010702 0.000164880 -0.000070552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797912 RMS 0.000327651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000929214 RMS 0.000219839 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -4.43D-05 DEPred=-5.62D-05 R= 7.89D-01 SS= 1.41D+00 RLast= 5.26D-02 DXNew= 3.9749D+00 1.5778D-01 Trust test= 7.89D-01 RLast= 5.26D-02 DXMaxT set to 2.36D+00 Eigenvalues --- 0.00183 0.00237 0.00237 0.01261 0.01630 Eigenvalues --- 0.02681 0.02681 0.02751 0.03619 0.03707 Eigenvalues --- 0.04461 0.04945 0.05219 0.09591 0.09832 Eigenvalues --- 0.13008 0.13051 0.15014 0.16000 0.16000 Eigenvalues --- 0.16000 0.16056 0.16487 0.21448 0.21984 Eigenvalues --- 0.22000 0.25784 0.28476 0.28519 0.34981 Eigenvalues --- 0.36886 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37451 0.40261 Eigenvalues --- 0.53930 0.613891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-6.40444060D-06. DIIS coeffs: 0.82537 0.17463 Iteration 1 RMS(Cart)= 0.00830489 RMS(Int)= 0.00003579 Iteration 2 RMS(Cart)= 0.00004191 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05320 0.00017 0.00036 -0.00007 0.00030 2.05350 R2 2.05362 0.00000 0.00003 0.00019 0.00021 2.05384 R3 2.90020 0.00010 -0.00010 0.00028 0.00018 2.90037 R4 2.86209 -0.00029 -0.00077 0.00002 -0.00075 2.86135 R5 2.05320 0.00017 0.00036 -0.00007 0.00030 2.05350 R6 2.05362 0.00000 0.00003 0.00019 0.00021 2.05384 R7 2.86209 -0.00029 -0.00077 0.00002 -0.00075 2.86135 R8 2.03459 0.00005 0.00014 -0.00002 0.00012 2.03471 R9 2.48924 -0.00093 -0.00003 -0.00177 -0.00179 2.48744 R10 2.03459 0.00005 0.00014 -0.00002 0.00012 2.03471 R11 2.48924 -0.00093 -0.00003 -0.00177 -0.00179 2.48744 R12 2.02677 -0.00004 0.00013 -0.00019 -0.00006 2.02671 R13 2.02837 0.00002 0.00007 -0.00003 0.00003 2.02840 R14 2.02677 -0.00004 0.00013 -0.00019 -0.00006 2.02671 R15 2.02837 0.00002 0.00007 -0.00003 0.00003 2.02840 A1 1.86076 0.00011 -0.00090 0.00255 0.00166 1.86241 A2 1.90744 -0.00022 -0.00006 -0.00121 -0.00127 1.90617 A3 1.89112 -0.00002 0.00031 -0.00110 -0.00079 1.89034 A4 1.90530 0.00018 -0.00014 0.00203 0.00189 1.90719 A5 1.89130 -0.00032 -0.00027 -0.00105 -0.00132 1.88997 A6 2.00270 0.00026 0.00092 -0.00096 -0.00004 2.00266 A7 1.90744 -0.00022 -0.00006 -0.00121 -0.00127 1.90617 A8 1.90530 0.00018 -0.00014 0.00203 0.00189 1.90719 A9 2.00270 0.00026 0.00092 -0.00096 -0.00004 2.00266 A10 1.86076 0.00011 -0.00090 0.00255 0.00166 1.86241 A11 1.89112 -0.00002 0.00031 -0.00110 -0.00079 1.89034 A12 1.89130 -0.00032 -0.00027 -0.00105 -0.00132 1.88997 A13 1.99416 -0.00036 -0.00034 -0.00154 -0.00188 1.99228 A14 2.21680 0.00034 0.00056 0.00063 0.00120 2.21800 A15 2.07222 0.00002 -0.00024 0.00092 0.00069 2.07291 A16 1.99416 -0.00036 -0.00034 -0.00154 -0.00188 1.99228 A17 2.21680 0.00034 0.00056 0.00063 0.00120 2.21800 A18 2.07222 0.00002 -0.00024 0.00092 0.00069 2.07291 A19 2.14465 0.00009 0.00052 -0.00025 0.00028 2.14493 A20 2.11437 -0.00006 0.00050 -0.00095 -0.00044 2.11393 A21 2.02416 -0.00003 -0.00104 0.00121 0.00017 2.02433 A22 2.14465 0.00009 0.00052 -0.00025 0.00028 2.14493 A23 2.11437 -0.00006 0.00050 -0.00095 -0.00044 2.11393 A24 2.02416 -0.00003 -0.00104 0.00121 0.00017 2.02433 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.11260 0.00011 -0.00119 0.00352 0.00233 -1.11027 D3 1.01380 0.00001 -0.00100 0.00302 0.00202 1.01581 D4 1.11260 -0.00011 0.00119 -0.00352 -0.00233 1.11027 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.01519 -0.00010 0.00019 -0.00050 -0.00032 -1.01551 D7 -1.01380 -0.00001 0.00100 -0.00302 -0.00202 -1.01581 D8 1.01519 0.00010 -0.00019 0.00050 0.00032 1.01551 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -1.01740 0.00006 0.00279 0.01382 0.01661 -1.00079 D11 2.12763 -0.00004 -0.00024 0.01203 0.01179 2.13942 D12 0.99515 0.00001 0.00175 0.01570 0.01745 1.01261 D13 -2.14301 -0.00010 -0.00127 0.01390 0.01263 -2.13038 D14 3.12915 0.00018 0.00200 0.01687 0.01888 -3.13516 D15 -0.00901 0.00008 -0.00103 0.01508 0.01405 0.00504 D16 -3.12915 -0.00018 -0.00200 -0.01687 -0.01888 3.13516 D17 0.00901 -0.00008 0.00103 -0.01508 -0.01405 -0.00504 D18 1.01740 -0.00006 -0.00279 -0.01382 -0.01661 1.00079 D19 -2.12763 0.00004 0.00024 -0.01203 -0.01179 -2.13942 D20 -0.99515 -0.00001 -0.00175 -0.01570 -0.01745 -1.01261 D21 2.14301 0.00010 0.00127 -0.01391 -0.01263 2.13038 D22 0.00180 -0.00004 -0.00001 -0.00298 -0.00299 -0.00119 D23 -3.13698 -0.00021 -0.00270 -0.00393 -0.00663 3.13958 D24 3.13983 0.00007 0.00314 -0.00112 0.00203 -3.14133 D25 0.00105 -0.00010 0.00045 -0.00207 -0.00162 -0.00057 D26 -0.00180 0.00004 0.00001 0.00298 0.00299 0.00119 D27 3.13698 0.00021 0.00270 0.00393 0.00663 -3.13958 D28 -3.13983 -0.00007 -0.00314 0.00112 -0.00203 3.14133 D29 -0.00105 0.00010 -0.00045 0.00207 0.00162 0.00057 Item Value Threshold Converged? Maximum Force 0.000929 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.023647 0.001800 NO RMS Displacement 0.008306 0.001200 NO Predicted change in Energy=-1.041207D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.594032 0.013790 0.016337 2 1 0 -1.244761 -1.011445 -0.071631 3 1 0 -1.291114 0.526203 -0.893005 4 6 0 -0.914516 0.677236 1.222049 5 1 0 -1.263788 1.702471 1.310017 6 1 0 -1.217435 0.164824 2.131390 7 6 0 0.598567 0.693266 1.167252 8 1 0 1.065054 1.166335 2.014558 9 6 0 -3.107116 -0.002240 0.071134 10 1 0 -3.573602 -0.475309 -0.776172 11 6 0 -3.872072 0.488714 1.023210 12 1 0 -3.478136 0.972716 1.895441 13 1 0 -4.941827 0.422758 0.964679 14 6 0 1.363523 0.202312 0.215176 15 1 0 0.969587 -0.281689 -0.657055 16 1 0 2.433278 0.268268 0.273707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086663 0.000000 3 H 1.086843 1.743893 0.000000 4 C 1.534811 2.152746 2.153623 0.000000 5 H 2.152746 3.045432 2.497531 1.086663 0.000000 6 H 2.153623 2.497531 3.046800 1.086843 1.743893 7 C 2.567837 2.799773 2.800618 1.514160 2.123027 8 H 3.520226 3.798705 3.796738 2.187690 2.491450 9 C 1.514160 2.123027 2.122894 2.567837 2.799773 10 H 2.187690 2.491450 2.495281 3.520226 3.798705 11 C 2.535510 3.217440 3.214752 2.970221 2.891126 12 H 2.828501 3.576903 3.571816 2.667004 2.403872 13 H 3.503475 4.098680 4.097486 4.043541 3.909590 14 C 2.970221 2.891126 2.894835 2.535510 3.217440 15 H 2.667004 2.403872 2.412288 2.828501 3.576903 16 H 4.043541 3.909590 3.911374 3.503475 4.098680 6 7 8 9 10 6 H 0.000000 7 C 2.122894 0.000000 8 H 2.495281 1.076723 0.000000 9 C 2.800618 3.926485 4.748627 0.000000 10 H 3.796738 4.748627 5.656881 1.076723 0.000000 11 C 2.894835 4.477634 5.081058 1.316299 2.063057 12 H 2.412288 4.150646 4.548873 2.101497 3.040297 13 H 3.911374 5.550691 6.143107 2.084517 2.389378 14 C 3.214752 1.316299 2.063057 4.477634 5.081058 15 H 3.571816 2.101497 3.040297 4.150646 4.548873 16 H 4.097486 2.084517 2.389378 5.550691 6.143107 11 12 13 14 15 11 C 0.000000 12 H 1.072488 0.000000 13 H 1.073383 1.819660 0.000000 14 C 5.305318 5.182517 6.353565 0.000000 15 H 5.182517 5.279300 6.170177 1.072488 0.000000 16 H 6.353565 6.170177 7.409014 1.073383 1.819660 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 0.352304 0.681755 -0.001829 2 1 0 0.035074 1.250597 0.868010 3 1 0 0.037578 1.245864 -0.875875 4 6 0 -0.352304 -0.681755 0.001829 5 1 0 -0.035074 -1.250597 -0.868010 6 1 0 -0.037578 -1.245864 0.875875 7 6 0 -1.864923 -0.613500 -0.000253 8 1 0 -2.349258 -1.575134 -0.003978 9 6 0 1.864923 0.613500 0.000253 10 1 0 2.349258 1.575134 0.003978 11 6 0 2.610452 -0.471317 -0.000529 12 1 0 2.198193 -1.461398 -0.003902 13 1 0 3.681964 -0.408051 0.002991 14 6 0 -2.610452 0.471317 0.000529 15 1 0 -2.198193 1.461398 0.003902 16 1 0 -3.681964 0.408051 -0.002991 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3583574 1.6774953 1.4880119 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2156143298 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689069037 A.U. after 12 cycles Convg = 0.5762D-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 -0.000167334 0.000050857 0.000073299 2 1 -0.000061112 -0.000040249 -0.000066310 3 1 0.000073126 -0.000036554 0.000097241 4 6 0.000167334 -0.000050857 -0.000073299 5 1 0.000061113 0.000040249 0.000066309 6 1 -0.000073127 0.000036553 -0.000097240 7 6 -0.000201913 0.000248813 0.000078741 8 1 -0.000003858 -0.000011451 0.000064315 9 6 0.000201912 -0.000248809 -0.000078744 10 1 0.000003858 0.000011449 -0.000064313 11 6 -0.000156685 0.000020460 0.000139915 12 1 -0.000059505 -0.000008366 0.000031956 13 1 -0.000024250 0.000099401 0.000016207 14 6 0.000156685 -0.000020460 -0.000139914 15 1 0.000059505 0.000008366 -0.000031956 16 1 0.000024250 -0.000099401 -0.000016207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248813 RMS 0.000098936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000317352 RMS 0.000089356 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -6.79D-06 DEPred=-1.04D-05 R= 6.52D-01 SS= 1.41D+00 RLast= 5.52D-02 DXNew= 3.9749D+00 1.6552D-01 Trust test= 6.52D-01 RLast= 5.52D-02 DXMaxT set to 2.36D+00 Eigenvalues --- 0.00209 0.00237 0.00237 0.01262 0.01684 Eigenvalues --- 0.02681 0.02681 0.02990 0.03665 0.03711 Eigenvalues --- 0.04529 0.04891 0.05219 0.09590 0.09776 Eigenvalues --- 0.13005 0.14480 0.14891 0.16000 0.16000 Eigenvalues --- 0.16000 0.16064 0.16094 0.21380 0.21988 Eigenvalues --- 0.22000 0.25562 0.28404 0.28519 0.35025 Eigenvalues --- 0.36890 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37448 0.40424 Eigenvalues --- 0.53930 0.640161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.06867987D-06. DIIS coeffs: 0.69783 0.25104 0.05113 Iteration 1 RMS(Cart)= 0.00289565 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05350 0.00002 0.00002 0.00012 0.00014 2.05364 R2 2.05384 -0.00008 -0.00006 -0.00011 -0.00016 2.05367 R3 2.90037 0.00003 -0.00008 0.00013 0.00005 2.90042 R4 2.86135 0.00004 0.00000 -0.00021 -0.00021 2.86114 R5 2.05350 0.00002 0.00002 0.00012 0.00014 2.05364 R6 2.05384 -0.00008 -0.00006 -0.00011 -0.00016 2.05367 R7 2.86135 0.00004 0.00000 -0.00021 -0.00021 2.86114 R8 2.03471 0.00004 0.00000 0.00012 0.00012 2.03483 R9 2.48744 0.00032 0.00053 -0.00015 0.00038 2.48783 R10 2.03471 0.00004 0.00000 0.00012 0.00012 2.03483 R11 2.48744 0.00032 0.00053 -0.00015 0.00038 2.48783 R12 2.02671 0.00000 0.00006 0.00000 0.00006 2.02677 R13 2.02840 0.00002 0.00001 0.00004 0.00005 2.02845 R14 2.02671 0.00000 0.00006 0.00000 0.00006 2.02677 R15 2.02840 0.00002 0.00001 0.00004 0.00005 2.02845 A1 1.86241 0.00001 -0.00076 0.00031 -0.00046 1.86196 A2 1.90617 0.00006 0.00036 0.00004 0.00041 1.90658 A3 1.89034 -0.00014 0.00033 -0.00068 -0.00035 1.88999 A4 1.90719 -0.00016 -0.00061 0.00001 -0.00060 1.90658 A5 1.88997 0.00003 0.00032 -0.00007 0.00025 1.89022 A6 2.00266 0.00020 0.00028 0.00039 0.00067 2.00334 A7 1.90617 0.00006 0.00036 0.00004 0.00041 1.90658 A8 1.90719 -0.00016 -0.00061 0.00001 -0.00060 1.90658 A9 2.00266 0.00020 0.00028 0.00039 0.00067 2.00334 A10 1.86241 0.00001 -0.00076 0.00031 -0.00046 1.86196 A11 1.89034 -0.00014 0.00033 -0.00068 -0.00035 1.88999 A12 1.88997 0.00003 0.00032 -0.00007 0.00025 1.89022 A13 1.99228 -0.00009 0.00047 -0.00082 -0.00035 1.99193 A14 2.21800 0.00013 -0.00020 0.00057 0.00037 2.21837 A15 2.07291 -0.00004 -0.00028 0.00025 -0.00002 2.07289 A16 1.99228 -0.00009 0.00047 -0.00082 -0.00035 1.99193 A17 2.21800 0.00013 -0.00020 0.00057 0.00037 2.21837 A18 2.07291 -0.00004 -0.00028 0.00025 -0.00002 2.07289 A19 2.14493 0.00004 0.00007 0.00022 0.00029 2.14521 A20 2.11393 0.00004 0.00028 0.00004 0.00032 2.11425 A21 2.02433 -0.00009 -0.00036 -0.00025 -0.00061 2.02373 A22 2.14493 0.00004 0.00007 0.00022 0.00029 2.14521 A23 2.11393 0.00004 0.00028 0.00004 0.00032 2.11425 A24 2.02433 -0.00009 -0.00036 -0.00025 -0.00061 2.02373 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11027 -0.00005 -0.00105 0.00040 -0.00066 -1.11093 D3 1.01581 0.00001 -0.00090 0.00058 -0.00032 1.01549 D4 1.11027 0.00005 0.00105 -0.00040 0.00066 1.11093 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01551 0.00005 0.00015 0.00018 0.00033 -1.01518 D7 -1.01581 -0.00001 0.00090 -0.00058 0.00032 -1.01549 D8 1.01551 -0.00005 -0.00015 -0.00018 -0.00033 1.01518 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.00079 0.00001 -0.00420 -0.00111 -0.00531 -1.00610 D11 2.13942 0.00006 -0.00363 -0.00017 -0.00380 2.13561 D12 1.01261 -0.00004 -0.00476 -0.00114 -0.00590 1.00670 D13 -2.13038 0.00000 -0.00419 -0.00020 -0.00439 -2.13477 D14 -3.13516 -0.00009 -0.00512 -0.00092 -0.00604 -3.14120 D15 0.00504 -0.00004 -0.00455 0.00002 -0.00453 0.00052 D16 3.13516 0.00009 0.00512 0.00092 0.00604 3.14120 D17 -0.00504 0.00004 0.00455 -0.00002 0.00453 -0.00052 D18 1.00079 -0.00001 0.00420 0.00111 0.00531 1.00610 D19 -2.13942 -0.00006 0.00363 0.00017 0.00380 -2.13561 D20 -1.01261 0.00004 0.00476 0.00114 0.00590 -1.00670 D21 2.13038 0.00000 0.00419 0.00020 0.00439 2.13477 D22 -0.00119 0.00004 0.00090 0.00058 0.00148 0.00029 D23 3.13958 0.00009 0.00121 0.00087 0.00208 -3.14153 D24 -3.14133 -0.00001 0.00031 -0.00040 -0.00010 -3.14143 D25 -0.00057 0.00005 0.00062 -0.00011 0.00050 -0.00006 D26 0.00119 -0.00004 -0.00090 -0.00058 -0.00148 -0.00029 D27 -3.13958 -0.00009 -0.00121 -0.00087 -0.00208 3.14153 D28 3.14133 0.00001 -0.00031 0.00040 0.00010 3.14143 D29 0.00057 -0.00005 -0.00062 0.00011 -0.00050 0.00006 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.008012 0.001800 NO RMS Displacement 0.002896 0.001200 NO Predicted change in Energy=-1.609734D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.594447 0.012487 0.017274 2 1 0 -1.246202 -1.013362 -0.068504 3 1 0 -1.290516 0.522272 -0.893102 4 6 0 -0.914101 0.678540 1.221112 5 1 0 -1.262346 1.704389 1.306890 6 1 0 -1.218033 0.168755 2.131487 7 6 0 0.598906 0.693382 1.166986 8 1 0 1.065162 1.163301 2.016251 9 6 0 -3.107455 -0.002356 0.071399 10 1 0 -3.573711 -0.472275 -0.777865 11 6 0 -3.872914 0.487447 1.023944 12 1 0 -3.479549 0.968476 1.898114 13 1 0 -4.942771 0.424159 0.963885 14 6 0 1.364365 0.203580 0.214441 15 1 0 0.971000 -0.277449 -0.659729 16 1 0 2.434222 0.266867 0.274501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086738 0.000000 3 H 1.086756 1.743588 0.000000 4 C 1.534836 2.153121 2.153138 0.000000 5 H 2.153121 3.046004 2.497630 1.086738 0.000000 6 H 2.153138 2.497630 3.046041 1.086756 1.743588 7 C 2.568318 2.800685 2.800564 1.514048 2.122726 8 H 3.520483 3.798220 3.797956 2.187401 2.492642 9 C 1.514048 2.122726 2.122914 2.568318 2.800685 10 H 2.187401 2.492642 2.493067 3.520483 3.798220 11 C 2.535820 3.216440 3.216373 2.971525 2.894144 12 H 2.829326 3.575347 3.575172 2.669067 2.409793 13 H 3.503829 4.098404 4.098414 4.044880 3.911798 14 C 2.971525 2.894144 2.894237 2.535820 3.216440 15 H 2.669067 2.409793 2.410077 2.829326 3.575347 16 H 4.044880 3.911798 3.911803 3.503829 4.098404 6 7 8 9 10 6 H 0.000000 7 C 2.122914 0.000000 8 H 2.493067 1.076786 0.000000 9 C 2.800564 3.927018 4.748888 0.000000 10 H 3.797956 4.748888 5.656972 1.076786 0.000000 11 C 2.894237 4.478844 5.081933 1.316502 2.063275 12 H 2.410077 4.152592 4.550419 2.101870 3.040641 13 H 3.911803 5.551929 6.144027 2.084906 2.389899 14 C 3.216373 1.316502 2.063275 4.478844 5.081933 15 H 3.575172 2.101870 3.040641 4.152592 4.550419 16 H 4.098414 2.084906 2.389899 5.551929 6.144027 11 12 13 14 15 11 C 0.000000 12 H 1.072519 0.000000 13 H 1.073409 1.819363 0.000000 14 C 5.307067 5.184913 6.355335 0.000000 15 H 5.184913 5.282261 6.172606 1.072519 0.000000 16 H 6.355335 6.172606 7.410805 1.073409 1.819363 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 0.352709 -0.681562 0.000146 2 1 0 0.036755 -1.248451 -0.871524 3 1 0 0.036739 -1.248097 0.872064 4 6 0 -0.352709 0.681562 -0.000146 5 1 0 -0.036755 1.248451 0.871524 6 1 0 -0.036739 1.248097 -0.872064 7 6 0 -1.865224 0.613440 0.000070 8 1 0 -2.349175 1.575344 0.000250 9 6 0 1.865224 -0.613440 -0.000070 10 1 0 2.349175 -1.575344 -0.000250 11 6 0 2.611361 0.471205 0.000067 12 1 0 2.199822 1.461626 0.000100 13 1 0 3.682895 0.407786 -0.000056 14 6 0 -2.611361 -0.471205 -0.000067 15 1 0 -2.199822 -1.461626 -0.000100 16 1 0 -3.682895 -0.407786 0.000056 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3607223 1.6765270 1.4872794 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1878656389 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689070647 A.U. after 13 cycles Convg = 0.2068D-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 0.000025528 -0.000008062 0.000026454 2 1 0.000011642 0.000000632 -0.000003101 3 1 -0.000013703 -0.000005510 0.000008350 4 6 -0.000025528 0.000008062 -0.000026454 5 1 -0.000011642 -0.000000632 0.000003101 6 1 0.000013703 0.000005510 -0.000008350 7 6 0.000021837 -0.000033658 -0.000001628 8 1 -0.000000946 -0.000002702 0.000000072 9 6 -0.000021837 0.000033659 0.000001627 10 1 0.000000946 0.000002702 -0.000000072 11 6 -0.000016313 -0.000019797 0.000011019 12 1 0.000006217 0.000005270 -0.000014372 13 1 0.000001411 -0.000001987 -0.000005117 14 6 0.000016313 0.000019797 -0.000011019 15 1 -0.000006217 -0.000005270 0.000014372 16 1 -0.000001411 0.000001987 0.000005118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033659 RMS 0.000013777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000029115 RMS 0.000009887 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.61D-06 DEPred=-1.61D-06 R= 1.00D+00 SS= 1.41D+00 RLast= 1.81D-02 DXNew= 3.9749D+00 5.4282D-02 Trust test= 1.00D+00 RLast= 1.81D-02 DXMaxT set to 2.36D+00 Eigenvalues --- 0.00202 0.00237 0.00237 0.01262 0.01720 Eigenvalues --- 0.02681 0.02681 0.03103 0.03649 0.03706 Eigenvalues --- 0.04545 0.04951 0.05218 0.09597 0.09800 Eigenvalues --- 0.13010 0.15075 0.15294 0.15926 0.16000 Eigenvalues --- 0.16000 0.16000 0.16067 0.21319 0.21988 Eigenvalues --- 0.22000 0.25366 0.28519 0.28567 0.34507 Eigenvalues --- 0.36891 0.37177 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37333 0.39341 Eigenvalues --- 0.53930 0.644471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.52680128D-08. DIIS coeffs: 0.97292 0.01536 0.00895 0.00277 Iteration 1 RMS(Cart)= 0.00024177 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05364 0.00000 0.00000 0.00001 0.00001 2.05365 R2 2.05367 -0.00001 0.00000 -0.00005 -0.00004 2.05363 R3 2.90042 -0.00002 0.00000 -0.00006 -0.00006 2.90036 R4 2.86114 0.00003 0.00000 0.00008 0.00009 2.86122 R5 2.05364 0.00000 0.00000 0.00001 0.00001 2.05365 R6 2.05367 -0.00001 0.00000 -0.00005 -0.00004 2.05363 R7 2.86114 0.00003 0.00000 0.00008 0.00009 2.86122 R8 2.03483 0.00000 0.00000 0.00000 0.00000 2.03483 R9 2.48783 -0.00001 0.00001 -0.00002 -0.00001 2.48781 R10 2.03483 0.00000 0.00000 0.00000 0.00000 2.03483 R11 2.48783 -0.00001 0.00001 -0.00002 -0.00001 2.48781 R12 2.02677 -0.00001 0.00000 -0.00001 -0.00001 2.02676 R13 2.02845 0.00000 0.00000 0.00000 0.00000 2.02845 R14 2.02677 -0.00001 0.00000 -0.00001 -0.00001 2.02676 R15 2.02845 0.00000 0.00000 0.00000 0.00000 2.02845 A1 1.86196 0.00000 -0.00002 0.00000 -0.00003 1.86193 A2 1.90658 -0.00001 0.00000 0.00001 0.00001 1.90659 A3 1.88999 0.00001 0.00002 0.00011 0.00013 1.89012 A4 1.90658 0.00000 -0.00001 -0.00002 -0.00003 1.90656 A5 1.89022 -0.00002 0.00000 -0.00014 -0.00014 1.89008 A6 2.00334 0.00002 0.00000 0.00004 0.00004 2.00338 A7 1.90658 -0.00001 0.00000 0.00001 0.00001 1.90659 A8 1.90658 0.00000 -0.00001 -0.00002 -0.00003 1.90656 A9 2.00334 0.00002 0.00000 0.00004 0.00004 2.00338 A10 1.86196 0.00000 -0.00002 0.00000 -0.00003 1.86193 A11 1.88999 0.00001 0.00002 0.00011 0.00013 1.89012 A12 1.89022 -0.00002 0.00000 -0.00014 -0.00014 1.89008 A13 1.99193 -0.00001 0.00003 -0.00007 -0.00004 1.99188 A14 2.21837 0.00002 -0.00002 0.00008 0.00007 2.21844 A15 2.07289 -0.00001 -0.00001 -0.00001 -0.00003 2.07286 A16 1.99193 -0.00001 0.00003 -0.00007 -0.00004 1.99188 A17 2.21837 0.00002 -0.00002 0.00008 0.00007 2.21844 A18 2.07289 -0.00001 -0.00001 -0.00001 -0.00003 2.07286 A19 2.14521 -0.00001 0.00000 -0.00006 -0.00006 2.14515 A20 2.11425 0.00000 0.00000 0.00000 0.00000 2.11425 A21 2.02373 0.00001 0.00000 0.00006 0.00006 2.02378 A22 2.14521 -0.00001 0.00000 -0.00006 -0.00006 2.14515 A23 2.11425 0.00000 0.00000 0.00000 0.00000 2.11425 A24 2.02373 0.00001 0.00000 0.00006 0.00006 2.02378 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.11093 0.00000 -0.00003 -0.00001 -0.00004 -1.11096 D3 1.01549 -0.00001 -0.00003 -0.00018 -0.00021 1.01528 D4 1.11093 0.00000 0.00003 0.00001 0.00004 1.11096 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.01518 -0.00001 0.00000 -0.00017 -0.00017 -1.01535 D7 -1.01549 0.00001 0.00003 0.00018 0.00021 -1.01528 D8 1.01518 0.00001 0.00000 0.00017 0.00017 1.01535 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -1.00610 0.00000 -0.00001 -0.00034 -0.00035 -1.00645 D11 2.13561 0.00000 -0.00004 -0.00052 -0.00056 2.13505 D12 1.00670 0.00000 -0.00002 -0.00037 -0.00038 1.00632 D13 -2.13477 0.00000 -0.00005 -0.00054 -0.00059 -2.13536 D14 -3.14120 0.00000 -0.00003 -0.00047 -0.00050 3.14149 D15 0.00052 0.00000 -0.00006 -0.00065 -0.00070 -0.00019 D16 3.14120 0.00000 0.00003 0.00047 0.00050 -3.14149 D17 -0.00052 0.00000 0.00006 0.00065 0.00070 0.00019 D18 1.00610 0.00000 0.00001 0.00034 0.00035 1.00645 D19 -2.13561 0.00000 0.00004 0.00052 0.00056 -2.13505 D20 -1.00670 0.00000 0.00002 0.00037 0.00038 -1.00632 D21 2.13477 0.00000 0.00005 0.00054 0.00059 2.13536 D22 0.00029 -0.00001 -0.00001 -0.00043 -0.00044 -0.00015 D23 -3.14153 0.00000 -0.00002 -0.00006 -0.00008 3.14157 D24 -3.14143 -0.00001 0.00003 -0.00025 -0.00022 3.14154 D25 -0.00006 0.00000 0.00001 0.00012 0.00013 0.00007 D26 -0.00029 0.00001 0.00001 0.00043 0.00044 0.00015 D27 3.14153 0.00000 0.00002 0.00006 0.00008 -3.14157 D28 3.14143 0.00001 -0.00003 0.00025 0.00022 -3.14154 D29 0.00006 0.00000 -0.00001 -0.00012 -0.00013 -0.00007 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000666 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-2.512042D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0867 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5348 -DE/DX = 0.0 ! ! R4 R(1,9) 1.514 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0867 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0868 -DE/DX = 0.0 ! ! R7 R(4,7) 1.514 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0768 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3165 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3165 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0725 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0725 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6824 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2388 -DE/DX = 0.0 ! ! A3 A(2,1,9) 108.2882 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.2391 -DE/DX = 0.0 ! ! A5 A(3,1,9) 108.3018 -DE/DX = 0.0 ! ! A6 A(4,1,9) 114.7828 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.2388 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.2391 -DE/DX = 0.0 ! ! A9 A(1,4,7) 114.7828 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6824 -DE/DX = 0.0 ! ! A11 A(5,4,7) 108.2882 -DE/DX = 0.0 ! ! A12 A(6,4,7) 108.3018 -DE/DX = 0.0 ! ! A13 A(4,7,8) 114.129 -DE/DX = 0.0 ! ! A14 A(4,7,14) 127.1032 -DE/DX = 0.0 ! ! A15 A(8,7,14) 118.7678 -DE/DX = 0.0 ! ! A16 A(1,9,10) 114.129 -DE/DX = 0.0 ! ! A17 A(1,9,11) 127.1032 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.7678 -DE/DX = 0.0 ! ! A19 A(9,11,12) 122.9118 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.1373 -DE/DX = 0.0 ! ! A21 A(12,11,13) 115.9509 -DE/DX = 0.0 ! ! A22 A(7,14,15) 122.9118 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.1373 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9509 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -63.6514 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 58.1832 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 63.6514 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -180.0 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -58.1654 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -58.1832 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 58.1654 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) -180.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -57.6453 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 122.3616 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 57.6799 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) -122.3132 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 180.0226 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) 0.0295 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -180.0226 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) -0.0295 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 57.6453 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) -122.3616 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -57.6799 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) 122.3132 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) 0.0166 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) 180.0036 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 180.0094 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) -0.0036 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) -0.0166 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) -180.0036 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -180.0094 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 0.0036 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.594447 0.012487 0.017274 2 1 0 -1.246202 -1.013362 -0.068504 3 1 0 -1.290516 0.522272 -0.893102 4 6 0 -0.914101 0.678540 1.221112 5 1 0 -1.262346 1.704389 1.306890 6 1 0 -1.218033 0.168755 2.131487 7 6 0 0.598906 0.693382 1.166986 8 1 0 1.065162 1.163301 2.016251 9 6 0 -3.107455 -0.002356 0.071399 10 1 0 -3.573711 -0.472275 -0.777865 11 6 0 -3.872914 0.487447 1.023944 12 1 0 -3.479549 0.968476 1.898114 13 1 0 -4.942771 0.424159 0.963885 14 6 0 1.364365 0.203580 0.214441 15 1 0 0.971000 -0.277449 -0.659729 16 1 0 2.434222 0.266867 0.274501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086738 0.000000 3 H 1.086756 1.743588 0.000000 4 C 1.534836 2.153121 2.153138 0.000000 5 H 2.153121 3.046004 2.497630 1.086738 0.000000 6 H 2.153138 2.497630 3.046041 1.086756 1.743588 7 C 2.568318 2.800685 2.800564 1.514048 2.122726 8 H 3.520483 3.798220 3.797956 2.187401 2.492642 9 C 1.514048 2.122726 2.122914 2.568318 2.800685 10 H 2.187401 2.492642 2.493067 3.520483 3.798220 11 C 2.535820 3.216440 3.216373 2.971525 2.894144 12 H 2.829326 3.575347 3.575172 2.669067 2.409793 13 H 3.503829 4.098404 4.098414 4.044880 3.911798 14 C 2.971525 2.894144 2.894237 2.535820 3.216440 15 H 2.669067 2.409793 2.410077 2.829326 3.575347 16 H 4.044880 3.911798 3.911803 3.503829 4.098404 6 7 8 9 10 6 H 0.000000 7 C 2.122914 0.000000 8 H 2.493067 1.076786 0.000000 9 C 2.800564 3.927018 4.748888 0.000000 10 H 3.797956 4.748888 5.656972 1.076786 0.000000 11 C 2.894237 4.478844 5.081933 1.316502 2.063275 12 H 2.410077 4.152592 4.550419 2.101870 3.040641 13 H 3.911803 5.551929 6.144027 2.084906 2.389899 14 C 3.216373 1.316502 2.063275 4.478844 5.081933 15 H 3.575172 2.101870 3.040641 4.152592 4.550419 16 H 4.098414 2.084906 2.389899 5.551929 6.144027 11 12 13 14 15 11 C 0.000000 12 H 1.072519 0.000000 13 H 1.073409 1.819363 0.000000 14 C 5.307067 5.184913 6.355335 0.000000 15 H 5.184913 5.282261 6.172606 1.072519 0.000000 16 H 6.355335 6.172606 7.410805 1.073409 1.819363 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 0.352709 -0.681562 0.000146 2 1 0 0.036755 -1.248451 -0.871524 3 1 0 0.036739 -1.248097 0.872064 4 6 0 -0.352709 0.681562 -0.000146 5 1 0 -0.036755 1.248451 0.871524 6 1 0 -0.036739 1.248097 -0.872064 7 6 0 -1.865224 0.613440 0.000070 8 1 0 -2.349175 1.575344 0.000250 9 6 0 1.865224 -0.613440 -0.000070 10 1 0 2.349175 -1.575344 -0.000250 11 6 0 2.611361 0.471205 0.000067 12 1 0 2.199822 1.461626 0.000100 13 1 0 3.682895 0.407786 -0.000056 14 6 0 -2.611361 -0.471205 -0.000067 15 1 0 -2.199822 -1.461626 -0.000100 16 1 0 -3.682895 -0.407786 0.000056 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3607223 1.6765270 1.4872794 ********************************************************************** 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 -- -11.17447 -11.17439 -11.16873 -11.16849 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10123 -1.05053 -0.97102 -0.88852 Alpha occ. eigenvalues -- -0.76701 -0.72462 -0.66168 -0.62848 -0.62775 Alpha occ. eigenvalues -- -0.57907 -0.57493 -0.51287 -0.49860 -0.48697 Alpha occ. eigenvalues -- -0.45706 -0.36701 -0.35810 Alpha virt. eigenvalues -- 0.19331 0.19658 0.27680 0.28661 0.30996 Alpha virt. eigenvalues -- 0.32066 0.33540 0.34754 0.36337 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40715 0.40768 0.52213 0.52841 Alpha virt. eigenvalues -- 0.58770 0.63456 0.89157 0.89317 0.92652 Alpha virt. eigenvalues -- 0.95012 0.98938 0.99537 1.06352 1.08501 Alpha virt. eigenvalues -- 1.08903 1.09258 1.11361 1.12394 1.12933 Alpha virt. eigenvalues -- 1.19935 1.26696 1.27502 1.32667 1.34244 Alpha virt. eigenvalues -- 1.35923 1.39652 1.39912 1.43163 1.46120 Alpha virt. eigenvalues -- 1.48546 1.51033 1.51827 1.63339 1.65239 Alpha virt. eigenvalues -- 1.73448 1.75683 2.00390 2.02909 2.21539 Alpha virt. eigenvalues -- 2.71092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.433086 0.384245 0.384248 0.253812 -0.043991 -0.043989 2 H 0.384245 0.508651 -0.029540 -0.043991 0.003389 -0.002966 3 H 0.384248 -0.029540 0.508598 -0.043989 -0.002966 0.003388 4 C 0.253812 -0.043991 -0.043989 5.433086 0.384245 0.384248 5 H -0.043991 0.003389 -0.002966 0.384245 0.508651 -0.029540 6 H -0.043989 -0.002966 0.003388 0.384248 -0.029540 0.508598 7 C -0.068936 -0.000254 -0.000248 0.277180 -0.048105 -0.048070 8 H 0.002377 -0.000004 -0.000004 -0.042500 -0.000716 -0.000713 9 C 0.277180 -0.048105 -0.048070 -0.068936 -0.000254 -0.000248 10 H -0.042500 -0.000716 -0.000713 0.002377 -0.000004 -0.000004 11 C -0.070136 0.000966 0.000961 -0.005784 0.000897 0.000898 12 H -0.002792 0.000052 0.000052 0.000770 0.000415 0.000414 13 H 0.002532 -0.000051 -0.000051 0.000057 -0.000017 -0.000017 14 C -0.005784 0.000897 0.000898 -0.070136 0.000966 0.000961 15 H 0.000770 0.000415 0.000414 -0.002792 0.000052 0.000052 16 H 0.000057 -0.000017 -0.000017 0.002532 -0.000051 -0.000051 7 8 9 10 11 12 1 C -0.068936 0.002377 0.277180 -0.042500 -0.070136 -0.002792 2 H -0.000254 -0.000004 -0.048105 -0.000716 0.000966 0.000052 3 H -0.000248 -0.000004 -0.048070 -0.000713 0.000961 0.000052 4 C 0.277180 -0.042500 -0.068936 0.002377 -0.005784 0.000770 5 H -0.048105 -0.000716 -0.000254 -0.000004 0.000897 0.000415 6 H -0.048070 -0.000713 -0.000248 -0.000004 0.000898 0.000414 7 C 5.232708 0.404362 0.003224 -0.000038 0.000026 0.000024 8 H 0.404362 0.462449 -0.000038 0.000000 0.000003 0.000004 9 C 0.003224 -0.000038 5.232708 0.404362 0.547293 -0.051199 10 H -0.000038 0.000000 0.404362 0.462449 -0.044725 0.002246 11 C 0.000026 0.000003 0.547293 -0.044725 5.208950 0.399104 12 H 0.000024 0.000004 -0.051199 0.002246 0.399104 0.465837 13 H 0.000000 0.000000 -0.051211 -0.002737 0.397386 -0.022289 14 C 0.547293 -0.044725 0.000026 0.000003 -0.000006 -0.000001 15 H -0.051199 0.002246 0.000024 0.000004 -0.000001 0.000000 16 H -0.051211 -0.002737 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.002532 -0.005784 0.000770 0.000057 2 H -0.000051 0.000897 0.000415 -0.000017 3 H -0.000051 0.000898 0.000414 -0.000017 4 C 0.000057 -0.070136 -0.002792 0.002532 5 H -0.000017 0.000966 0.000052 -0.000051 6 H -0.000017 0.000961 0.000052 -0.000051 7 C 0.000000 0.547293 -0.051199 -0.051211 8 H 0.000000 -0.044725 0.002246 -0.002737 9 C -0.051211 0.000026 0.000024 0.000000 10 H -0.002737 0.000003 0.000004 0.000000 11 C 0.397386 -0.000006 -0.000001 0.000000 12 H -0.022289 -0.000001 0.000000 0.000000 13 H 0.465059 0.000000 0.000000 0.000000 14 C 0.000000 5.208950 0.399104 0.397386 15 H 0.000000 0.399104 0.465837 -0.022289 16 H 0.000000 0.397386 -0.022289 0.465059 Mulliken atomic charges: 1 1 C -0.460180 2 H 0.227029 3 H 0.227038 4 C -0.460180 5 H 0.227029 6 H 0.227038 7 C -0.196755 8 H 0.219997 9 C -0.196755 10 H 0.219997 11 C -0.435830 12 H 0.207362 13 H 0.211339 14 C -0.435830 15 H 0.207362 16 H 0.211339 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006113 4 C -0.006113 7 C 0.023242 9 C 0.023242 11 C -0.017129 14 C -0.017129 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 817.0768 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3125 YY= -35.9381 ZZ= -42.4108 XY= -0.3889 XZ= -0.0015 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5746 YY= 2.9491 ZZ= -3.5237 XY= -0.3889 XZ= -0.0015 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.3571 YYYY= -164.3857 ZZZZ= -56.7003 XXXY= 0.1472 XXXZ= -0.0145 YYYX= -3.2402 YYYZ= 0.0029 ZZZX= -0.0017 ZZZY= -0.0014 XXYY= -168.2983 XXZZ= -184.6068 YYZZ= -37.7105 XXYZ= 0.0036 YYXZ= -0.0026 ZZXY= -0.1447 N-N= 2.171878656389D+02 E-N=-9.725218624830D+02 KE= 2.312755286611D+02 1|1|UNPC-CH-LAPTOP-01|FOpt|RHF|3-21G|C6H10|KMT07|11-Feb-2010|0||# opt hf/3-21g geom=connectivity||khaiming_react_anti3||0,1|C,-1.5944471472, 0.0124867927,0.0172741197|H,-1.2462021931,-1.013362414,-0.0685038204|H ,-1.2905156643,0.5222718422,-0.8931016659|C,-0.9141013669,0.6785396011 ,1.2211116302|H,-1.2623463059,1.7043888142,1.3068895611|H,-1.218032859 9,0.1687545612,2.1314874172|C,0.5989061221,0.6933822967,1.1669864885|H ,1.0651621283,1.163301451,2.01625082|C,-3.1074546361,-0.0023559258,0.0 713992724|H,-3.5737106417,-0.4722750729,-0.7778650633|C,-3.8729136314, 0.4874467287,1.0239443777|H,-3.4795489795,0.9684757529,1.8981143427|H, -4.9427710119,0.4241592641,0.9638852463|C,1.3643651165,0.2035796262,0. 2144413908|H,0.9710004638,-0.277449404,-0.6597285705|H,2.4342224972,0. 2668670856,0.2745005236||Version=IA32W-G09RevA.02|State=1-A|HF=-231.68 90706|RMSD=2.068e-009|RMSF=1.378e-005|Dipole=0.,0.,0.|Quadrupole=0.415 2817,-1.5324185,1.1171368,0.1905207,0.1892058,2.0133803|PG=C01 [X(C6H1 0)]||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 2 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 11 12:17:44 2010.