Entering Link 1 = C:\G09W\l1.exe PID= 2676. 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 10-Dec-2009 ****************************************** %mem=250MB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ gauche cope optimisation ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.43233 0.54966 -0.89399 C -0.98189 0.45965 -0.33597 C -0.9224 0.26048 1.14653 C -2.05273 0.15349 1.85255 C 2.43891 -0.86273 -0.98826 C 1.1708 -0.71668 -0.59059 H 0.9618 1.40881 -0.42464 H 0.38736 0.69773 -1.99618 H -1.51093 -0.4003 -0.80436 H -1.53033 1.40142 -0.5619 H 0.05128 0.20216 1.655 H -2.00902 0.00715 2.9419 H -3.02641 0.21182 1.34408 H 2.98153 -1.79324 -0.76532 H 2.9396 -0.05238 -1.53838 H 0.6701 -1.52704 -0.04047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.523 estimate D2E/DX2 ! ! R2 R(1,6) 1.497 estimate D2E/DX2 ! ! R3 R(1,7) 1.113 estimate D2E/DX2 ! ! R4 R(1,8) 1.113 estimate D2E/DX2 ! ! R5 R(2,3) 1.497 estimate D2E/DX2 ! ! R6 R(2,9) 1.113 estimate D2E/DX2 ! ! R7 R(2,10) 1.113 estimate D2E/DX2 ! ! R8 R(3,4) 1.337 estimate D2E/DX2 ! ! R9 R(3,11) 1.1 estimate D2E/DX2 ! ! R10 R(4,12) 1.1 estimate D2E/DX2 ! ! R11 R(4,13) 1.1 estimate D2E/DX2 ! ! R12 R(5,6) 1.337 estimate D2E/DX2 ! ! R13 R(5,14) 1.1 estimate D2E/DX2 ! ! R14 R(5,15) 1.1 estimate D2E/DX2 ! ! R15 R(6,16) 1.1 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.5 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4418 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4618 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4419 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.4619 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.52 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.5 estimate D2E/DX2 ! ! A8 A(1,2,9) 109.4418 estimate D2E/DX2 ! ! A9 A(1,2,10) 109.4619 estimate D2E/DX2 ! ! A10 A(3,2,9) 109.4418 estimate D2E/DX2 ! ! A11 A(3,2,10) 109.4619 estimate D2E/DX2 ! ! A12 A(9,2,10) 109.5199 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A14 A(2,3,11) 120.0 estimate D2E/DX2 ! ! A15 A(4,3,11) 120.0 estimate D2E/DX2 ! ! A16 A(3,4,12) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,13) 119.9999 estimate D2E/DX2 ! ! A18 A(12,4,13) 120.0 estimate D2E/DX2 ! ! A19 A(6,5,14) 120.0 estimate D2E/DX2 ! ! A20 A(6,5,15) 120.0 estimate D2E/DX2 ! ! A21 A(14,5,15) 120.0 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,16) 120.0 estimate D2E/DX2 ! ! A24 A(5,6,16) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 60.0 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -59.9636 estimate D2E/DX2 ! ! D3 D(6,1,2,10) -179.9996 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -59.9637 estimate D2E/DX2 ! ! D5 D(7,1,2,9) -179.9273 estimate D2E/DX2 ! ! D6 D(7,1,2,10) 60.0368 estimate D2E/DX2 ! ! D7 D(8,1,2,3) -179.9996 estimate D2E/DX2 ! ! D8 D(8,1,2,9) 60.0368 estimate D2E/DX2 ! ! D9 D(8,1,2,10) -59.9991 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -180.0 estimate D2E/DX2 ! ! D11 D(2,1,6,16) 0.0 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -60.0363 estimate D2E/DX2 ! ! D13 D(7,1,6,16) 119.9637 estimate D2E/DX2 ! ! D14 D(8,1,6,5) 59.9996 estimate D2E/DX2 ! ! D15 D(8,1,6,16) -120.0004 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D17 D(1,2,3,11) 0.0001 estimate D2E/DX2 ! ! D18 D(9,2,3,4) -60.0364 estimate D2E/DX2 ! ! D19 D(9,2,3,11) 119.9637 estimate D2E/DX2 ! ! D20 D(10,2,3,4) 59.9995 estimate D2E/DX2 ! ! D21 D(10,2,3,11) -120.0004 estimate D2E/DX2 ! ! D22 D(2,3,4,12) 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,13) 0.0001 estimate D2E/DX2 ! ! D24 D(11,3,4,12) -0.0001 estimate D2E/DX2 ! ! D25 D(11,3,4,13) -180.0 estimate D2E/DX2 ! ! D26 D(14,5,6,1) 180.0 estimate D2E/DX2 ! ! D27 D(14,5,6,16) 0.0 estimate D2E/DX2 ! ! D28 D(15,5,6,1) 0.0 estimate D2E/DX2 ! ! D29 D(15,5,6,16) 180.0 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 0.432334 0.549662 -0.893994 2 6 0 -0.981893 0.459646 -0.335973 3 6 0 -0.922400 0.260481 1.146526 4 6 0 -2.052731 0.153493 1.852553 5 6 0 2.438905 -0.862730 -0.988259 6 6 0 1.170797 -0.716681 -0.590590 7 1 0 0.961801 1.408812 -0.424637 8 1 0 0.387360 0.697734 -1.996183 9 1 0 -1.510925 -0.400302 -0.804357 10 1 0 -1.530333 1.401421 -0.561898 11 1 0 0.051282 0.202158 1.654996 12 1 0 -2.009015 0.007146 2.941897 13 1 0 -3.026413 0.211816 1.344082 14 1 0 2.981530 -1.793243 -0.765316 15 1 0 2.939600 -0.052377 -1.538379 16 1 0 0.670102 -1.527035 -0.040470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523000 0.000000 3 C 2.466303 1.497000 0.000000 4 C 3.725053 2.455620 1.337000 0.000000 5 C 2.455619 3.725052 4.137304 5.410889 0.000000 6 C 1.496999 2.466303 2.890310 4.137304 1.337000 7 H 1.113000 2.164884 2.708769 3.981058 2.767564 8 H 1.113000 2.165141 3.432678 4.589446 2.767634 9 H 2.164884 1.113000 2.142181 2.767565 3.981057 10 H 2.165143 1.113000 2.142438 2.767634 4.589446 11 H 2.600636 2.257810 1.100000 2.113828 3.717731 12 H 4.579145 3.464703 2.113828 1.099999 5.998900 13 H 4.133528 2.657831 2.113828 1.100000 6.038556 14 H 3.464702 4.579145 4.807660 5.998900 1.100000 15 H 2.657831 4.133528 4.713983 6.038557 1.100000 16 H 2.257810 2.600637 2.672122 3.717732 2.113828 6 7 8 9 10 6 C 0.000000 7 H 2.142181 0.000000 8 H 2.142437 1.818068 0.000000 9 H 2.708768 3.087305 2.495920 0.000000 10 H 3.432679 2.495922 2.495976 1.818067 0.000000 11 H 2.672122 2.570979 3.699953 2.975209 2.975627 12 H 4.807660 4.703612 5.532103 3.801122 3.801279 13 H 4.713983 4.524049 4.800764 2.699478 2.699292 14 H 2.113828 3.801121 3.801278 4.703611 5.532103 15 H 2.113828 2.699478 2.699293 4.524048 4.800765 16 H 1.100001 2.975209 2.975627 2.570978 3.699953 11 12 13 14 15 11 H 0.000000 12 H 2.437000 0.000000 13 H 3.093375 1.905256 0.000000 14 H 4.292539 6.472277 6.675717 0.000000 15 H 4.313330 6.675718 6.631115 1.905256 0.000000 16 H 2.499530 4.292539 4.313329 2.437000 3.093375 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183244 -0.739124 0.869959 2 6 0 0.183244 0.739124 0.869959 3 6 0 -0.381342 1.393934 -0.352119 4 6 0 -0.183244 2.699232 -0.563125 5 6 0 0.183244 -2.699232 -0.563125 6 6 0 0.381342 -1.393934 -0.352119 7 1 0 -1.291087 -0.846143 0.869293 8 1 0 0.236800 -1.225316 1.778776 9 1 0 1.291087 0.846143 0.869293 10 1 0 -0.236800 1.225316 1.778776 11 1 0 -0.959184 0.801173 -1.076503 12 1 0 -0.598103 3.180388 -1.461112 13 1 0 0.394599 3.291992 0.161259 14 1 0 0.598103 -3.180388 -1.461112 15 1 0 -0.394599 -3.291992 0.161259 16 1 0 0.959184 -0.801173 -1.076503 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5454713 1.7185996 1.5417405 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.8963154340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.674080727 A.U. after 11 cycles Convg = 0.4861D-08 -V/T = 2.0031 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17474 -11.17465 -11.17057 -11.17041 -11.16311 Alpha occ. eigenvalues -- -11.16310 -1.10636 -1.04596 -0.97130 -0.84765 Alpha occ. eigenvalues -- -0.76559 -0.73845 -0.64122 -0.62070 -0.61129 Alpha occ. eigenvalues -- -0.59610 -0.53842 -0.52754 -0.49364 -0.47358 Alpha occ. eigenvalues -- -0.47019 -0.35581 -0.35081 Alpha virt. eigenvalues -- 0.16326 0.18809 0.28196 0.28221 0.29826 Alpha virt. eigenvalues -- 0.30601 0.31484 0.35292 0.36323 0.37522 Alpha virt. eigenvalues -- 0.38975 0.39092 0.47069 0.49896 0.52091 Alpha virt. eigenvalues -- 0.56289 0.56982 0.87203 0.91899 0.93304 Alpha virt. eigenvalues -- 0.99841 1.00311 1.01871 1.03139 1.03714 Alpha virt. eigenvalues -- 1.08860 1.09190 1.10642 1.11423 1.17215 Alpha virt. eigenvalues -- 1.19085 1.19645 1.30253 1.30627 1.32835 Alpha virt. eigenvalues -- 1.33454 1.37444 1.38397 1.39279 1.42193 Alpha virt. eigenvalues -- 1.42223 1.48122 1.55932 1.63995 1.70417 Alpha virt. eigenvalues -- 1.73098 1.75409 2.00692 2.08195 2.22757 Alpha virt. eigenvalues -- 2.62396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.480384 0.249948 -0.096332 0.003920 -0.096300 0.244440 2 C 0.249948 5.480384 0.244440 -0.096300 0.003920 -0.096332 3 C -0.096332 0.244440 5.350320 0.537634 -0.000100 -0.006763 4 C 0.003920 -0.096300 0.537634 5.218259 0.000005 -0.000100 5 C -0.096300 0.003920 -0.000100 0.000005 5.218259 0.537634 6 C 0.244440 -0.096332 -0.006763 -0.000100 0.537634 5.350320 7 H 0.389315 -0.043966 -0.001492 0.000036 -0.002729 -0.051221 8 H 0.393399 -0.039849 0.004303 -0.000065 -0.002976 -0.048175 9 H -0.043966 0.389315 -0.051221 -0.002729 0.000036 -0.001492 10 H -0.039849 0.393399 -0.048175 -0.002976 -0.000065 0.004303 11 H -0.006000 -0.033796 0.398019 -0.035823 0.000074 0.001322 12 H -0.000088 0.002754 -0.051437 0.393993 0.000000 0.000001 13 H 0.000026 -0.000837 -0.058316 0.401463 0.000000 -0.000006 14 H 0.002754 -0.000088 0.000001 0.000000 0.393993 -0.051437 15 H -0.000837 0.000026 -0.000006 0.000000 0.401463 -0.058316 16 H -0.033796 -0.006000 0.001322 0.000074 -0.035823 0.398019 7 8 9 10 11 12 1 C 0.389315 0.393399 -0.043966 -0.039849 -0.006000 -0.000088 2 C -0.043966 -0.039849 0.389315 0.393399 -0.033796 0.002754 3 C -0.001492 0.004303 -0.051221 -0.048175 0.398019 -0.051437 4 C 0.000036 -0.000065 -0.002729 -0.002976 -0.035823 0.393993 5 C -0.002729 -0.002976 0.000036 -0.000065 0.000074 0.000000 6 C -0.051221 -0.048175 -0.001492 0.004303 0.001322 0.000001 7 H 0.501287 -0.019079 0.003107 -0.001687 0.001240 -0.000001 8 H -0.019079 0.490489 -0.001687 -0.001837 0.000117 0.000000 9 H 0.003107 -0.001687 0.501287 -0.019079 0.001767 -0.000015 10 H -0.001687 -0.001837 -0.019079 0.490489 0.001548 -0.000006 11 H 0.001240 0.000117 0.001767 0.001548 0.438220 -0.001612 12 H -0.000001 0.000000 -0.000015 -0.000006 -0.001612 0.468588 13 H 0.000003 0.000001 0.000915 0.000847 0.001875 -0.017601 14 H -0.000015 -0.000006 -0.000001 0.000000 0.000007 0.000000 15 H 0.000915 0.000847 0.000003 0.000001 -0.000001 0.000000 16 H 0.001767 0.001548 0.001240 0.000117 0.000048 0.000007 13 14 15 16 1 C 0.000026 0.002754 -0.000837 -0.033796 2 C -0.000837 -0.000088 0.000026 -0.006000 3 C -0.058316 0.000001 -0.000006 0.001322 4 C 0.401463 0.000000 0.000000 0.000074 5 C 0.000000 0.393993 0.401463 -0.035823 6 C -0.000006 -0.051437 -0.058316 0.398019 7 H 0.000003 -0.000015 0.000915 0.001767 8 H 0.000001 -0.000006 0.000847 0.001548 9 H 0.000915 -0.000001 0.000003 0.001240 10 H 0.000847 0.000000 0.000001 0.000117 11 H 0.001875 0.000007 -0.000001 0.000048 12 H -0.017601 0.000000 0.000000 0.000007 13 H 0.468928 0.000000 0.000000 -0.000001 14 H 0.000000 0.468588 -0.017601 -0.001612 15 H 0.000000 -0.017601 0.468928 0.001875 16 H -0.000001 -0.001612 0.001875 0.438220 Mulliken atomic charges: 1 1 C -0.447019 2 C -0.447019 3 C -0.222198 4 C -0.417389 5 C -0.417389 6 C -0.222198 7 H 0.222522 8 H 0.222971 9 H 0.222522 10 H 0.222971 11 H 0.232994 12 H 0.205416 13 H 0.202704 14 H 0.205416 15 H 0.202704 16 H 0.232994 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001526 2 C -0.001526 3 C 0.010796 4 C -0.009270 5 C -0.009270 6 C 0.010796 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 811.2368 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2796 Tot= 0.2796 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6535 YY= -39.1208 ZZ= -38.0316 XY= 1.3264 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3849 YY= 0.1479 ZZ= 1.2370 XY= 1.3264 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0845 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0696 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.0935 XYZ= 5.0699 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -82.6085 YYYY= -842.0777 ZZZZ= -173.2713 XXXY= 37.8542 XXXZ= 0.0000 YYYX= 46.0119 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -172.1035 XXZZ= -41.9519 YYZZ= -164.2530 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6224 N-N= 2.168963154340D+02 E-N=-9.717563267791D+02 KE= 2.309578594719D+02 Symmetry A KE= 1.165677805904D+02 Symmetry B KE= 1.143900788814D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004169512 0.013768656 -0.013517824 2 6 -0.008559198 0.009608571 -0.014970230 3 6 -0.027718351 -0.003059581 0.032573324 4 6 0.017633422 -0.000491204 0.003317101 5 6 -0.012099562 -0.009672143 0.009068200 6 6 0.038548147 -0.016830150 -0.008335217 7 1 -0.009474409 -0.012264340 -0.010859203 8 1 0.003475210 0.000946907 0.018774952 9 1 0.007075376 0.016670344 0.005489940 10 1 0.005852421 -0.018077799 0.002101166 11 1 -0.015264743 0.002054751 -0.010564447 12 1 -0.007243130 0.002711747 -0.018520228 13 1 0.013653878 -0.001893119 0.013257457 14 1 -0.004198578 0.018301806 -0.007087395 15 1 -0.003676942 -0.016430270 0.009071868 16 1 0.006165971 0.014655825 -0.009799465 ------------------------------------------------------------------- Cartesian Forces: Max 0.038548147 RMS 0.013527082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021381151 RMS 0.010593192 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 --- 0.00462 0.00806 0.00806 0.01652 0.01652 Eigenvalues --- 0.02922 0.02922 0.02922 0.02922 0.04617 Eigenvalues --- 0.04617 0.05622 0.05622 0.08899 0.08899 Eigenvalues --- 0.12480 0.12480 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21989 0.21989 Eigenvalues --- 0.22000 0.22000 0.30079 0.32284 0.32284 Eigenvalues --- 0.32284 0.32284 0.32694 0.32694 0.33682 Eigenvalues --- 0.33682 0.33682 0.33682 0.33682 0.33682 Eigenvalues --- 0.57883 0.578831000.000001000.000001000.00000 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=-2.49902562D-02 EMin= 4.61696299D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.923 Iteration 1 RMS(Cart)= 0.09362611 RMS(Int)= 0.00144633 Iteration 2 RMS(Cart)= 0.00214687 RMS(Int)= 0.00024111 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00024110 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024110 ClnCor: largest displacement from symmetrization is 1.43D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87805 0.01773 0.00000 0.05026 0.05026 2.92831 R2 2.82892 0.01921 0.00000 0.05039 0.05039 2.87931 R3 2.10327 -0.01855 0.00000 -0.04925 -0.04925 2.05401 R4 2.10326 -0.01861 0.00000 -0.04940 -0.04940 2.05387 R5 2.82892 0.01921 0.00000 0.05039 0.05039 2.87931 R6 2.10327 -0.01855 0.00000 -0.04925 -0.04925 2.05401 R7 2.10326 -0.01861 0.00000 -0.04940 -0.04940 2.05387 R8 2.52656 -0.02138 0.00000 -0.03270 -0.03270 2.49387 R9 2.07870 -0.01850 0.00000 -0.04723 -0.04723 2.03147 R10 2.07870 -0.01899 0.00000 -0.04846 -0.04846 2.03023 R11 2.07870 -0.01831 0.00000 -0.04674 -0.04674 2.03196 R12 2.52656 -0.02138 0.00000 -0.03270 -0.03270 2.49387 R13 2.07870 -0.01899 0.00000 -0.04846 -0.04846 2.03023 R14 2.07870 -0.01831 0.00000 -0.04674 -0.04674 2.03196 R15 2.07870 -0.01850 0.00000 -0.04723 -0.04723 2.03147 A1 1.91114 0.01672 0.00000 0.07226 0.07180 1.98293 A2 1.91012 -0.00540 0.00000 -0.01872 -0.01950 1.89062 A3 1.91047 -0.00235 0.00000 -0.00288 -0.00304 1.90743 A4 1.91012 -0.00261 0.00000 0.00307 0.00276 1.91288 A5 1.91047 -0.00611 0.00000 -0.02209 -0.02256 1.88791 A6 1.91148 -0.00024 0.00000 -0.03160 -0.03199 1.87949 A7 1.91114 0.01672 0.00000 0.07226 0.07180 1.98293 A8 1.91012 -0.00540 0.00000 -0.01872 -0.01950 1.89062 A9 1.91047 -0.00235 0.00000 -0.00288 -0.00304 1.90743 A10 1.91012 -0.00261 0.00000 0.00307 0.00276 1.91288 A11 1.91047 -0.00611 0.00000 -0.02209 -0.02256 1.88791 A12 1.91148 -0.00024 0.00000 -0.03160 -0.03199 1.87949 A13 2.09440 0.01912 0.00000 0.07208 0.07207 2.16647 A14 2.09439 -0.01207 0.00000 -0.04856 -0.04856 2.04583 A15 2.09439 -0.00705 0.00000 -0.02352 -0.02352 2.07087 A16 2.09440 0.00518 0.00000 0.02586 0.02586 2.12026 A17 2.09439 0.00313 0.00000 0.01562 0.01562 2.11001 A18 2.09440 -0.00831 0.00000 -0.04148 -0.04149 2.05291 A19 2.09440 0.00518 0.00000 0.02586 0.02586 2.12026 A20 2.09439 0.00313 0.00000 0.01562 0.01562 2.11001 A21 2.09440 -0.00831 0.00000 -0.04148 -0.04149 2.05291 A22 2.09440 0.01912 0.00000 0.07208 0.07207 2.16647 A23 2.09439 -0.01207 0.00000 -0.04856 -0.04856 2.04583 A24 2.09439 -0.00705 0.00000 -0.02352 -0.02352 2.07087 D1 1.04720 0.00244 0.00000 0.03998 0.03959 1.08679 D2 -1.04656 -0.00128 0.00000 0.00349 0.00342 -1.04314 D3 -3.14159 0.00375 0.00000 0.05542 0.05530 -3.08629 D4 -1.04656 -0.00128 0.00000 0.00349 0.00342 -1.04314 D5 -3.14032 -0.00501 0.00000 -0.03299 -0.03276 3.11011 D6 1.04784 0.00003 0.00000 0.01893 0.01912 1.06696 D7 -3.14159 0.00375 0.00000 0.05542 0.05530 -3.08629 D8 1.04784 0.00003 0.00000 0.01893 0.01912 1.06696 D9 -1.04718 0.00506 0.00000 0.07085 0.07100 -0.97618 D10 3.14159 0.00076 0.00000 0.00848 0.00810 -3.13349 D11 0.00000 0.00106 0.00000 0.01527 0.01486 0.01486 D12 -1.04783 0.00278 0.00000 0.03163 0.03188 -1.01595 D13 2.09376 0.00308 0.00000 0.03842 0.03864 2.13240 D14 1.04719 -0.00286 0.00000 -0.01871 -0.01853 1.02866 D15 -2.09440 -0.00256 0.00000 -0.01192 -0.01177 -2.10617 D16 3.14159 0.00076 0.00000 0.00848 0.00810 -3.13349 D17 0.00000 0.00106 0.00000 0.01527 0.01486 0.01486 D18 -1.04783 0.00278 0.00000 0.03163 0.03188 -1.01595 D19 2.09376 0.00308 0.00000 0.03842 0.03864 2.13240 D20 1.04719 -0.00286 0.00000 -0.01871 -0.01853 1.02866 D21 -2.09440 -0.00256 0.00000 -0.01192 -0.01177 -2.10617 D22 3.14159 0.00041 0.00000 0.00783 0.00786 -3.13374 D23 0.00000 0.00038 0.00000 0.00719 0.00721 0.00722 D24 0.00000 0.00011 0.00000 0.00104 0.00101 0.00101 D25 -3.14159 0.00007 0.00000 0.00040 0.00037 -3.14122 D26 3.14159 0.00041 0.00000 0.00783 0.00786 -3.13374 D27 0.00000 0.00011 0.00000 0.00104 0.00101 0.00101 D28 0.00000 0.00038 0.00000 0.00719 0.00721 0.00722 D29 -3.14159 0.00007 0.00000 0.00040 0.00037 -3.14122 Item Value Threshold Converged? Maximum Force 0.021381 0.000450 NO RMS Force 0.010593 0.000300 NO Maximum Displacement 0.252011 0.001800 NO RMS Displacement 0.093166 0.001200 NO Predicted change in Energy=-1.354986D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449843 0.529848 -0.888940 2 6 0 -0.985502 0.453929 -0.309914 3 6 0 -1.024812 0.284122 1.203750 4 6 0 -2.135826 0.187624 1.909396 5 6 0 2.518044 -0.889595 -1.053957 6 6 0 1.269424 -0.733369 -0.656286 7 1 0 0.955293 1.380445 -0.439012 8 1 0 0.396003 0.706437 -1.960007 9 1 0 -1.501558 -0.377189 -0.783580 10 1 0 -1.523280 1.363893 -0.562947 11 1 0 -0.082077 0.247978 1.719103 12 1 0 -2.114043 0.075808 2.977693 13 1 0 -3.098263 0.219132 1.430941 14 1 0 3.054366 -1.802781 -0.873162 15 1 0 3.034709 -0.102410 -1.573181 16 1 0 0.787680 -1.543870 -0.139897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549597 0.000000 3 C 2.571836 1.523666 0.000000 4 C 3.825375 2.513862 1.319697 0.000000 5 C 2.513862 3.825375 4.361959 5.621421 0.000000 6 C 1.523666 2.571836 3.123867 4.361959 1.319697 7 H 1.086936 2.154480 2.796678 4.061141 2.823727 8 H 1.086861 2.166823 3.493769 4.653129 2.805585 9 H 2.154480 1.086936 2.148046 2.823727 4.061141 10 H 2.166823 1.086861 2.129694 2.805585 4.653129 11 H 2.676617 2.230584 1.075010 2.063430 3.967942 12 H 4.661601 3.496419 2.092055 1.074354 6.216305 13 H 4.250583 2.747629 2.086873 1.075266 6.240745 14 H 3.496419 4.661601 5.030748 6.216305 1.074354 15 H 2.747629 4.250583 4.933606 6.240745 1.075266 16 H 2.230584 2.676617 2.903802 3.967942 2.063430 6 7 8 9 10 6 C 0.000000 7 H 2.148046 0.000000 8 H 2.129694 1.755141 0.000000 9 H 2.796678 3.040415 2.481725 0.000000 10 H 3.493769 2.481725 2.463265 1.755141 0.000000 11 H 2.903802 2.648788 3.738261 2.944348 2.920631 12 H 5.030748 4.774598 5.574846 3.837646 3.813699 13 H 4.933606 4.612666 4.893454 2.794490 2.786869 14 H 2.092055 3.837646 3.813699 4.774598 5.574846 15 H 2.086873 2.794490 2.786869 4.612666 4.893454 16 H 1.075010 2.944348 2.920631 2.648788 3.738261 11 12 13 14 15 11 H 0.000000 12 H 2.396368 0.000000 13 H 3.030058 1.838933 0.000000 14 H 4.556613 6.713467 6.874000 0.000000 15 H 4.547116 6.874000 6.836775 1.838933 0.000000 16 H 2.724532 4.556613 4.547116 2.396368 3.030058 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245583 -0.734848 0.850720 2 6 0 0.245583 0.734848 0.850720 3 6 0 -0.245583 1.542506 -0.344271 4 6 0 0.054744 2.810177 -0.555016 5 6 0 -0.054744 -2.810177 -0.555016 6 6 0 0.245583 -1.542506 -0.344271 7 1 0 -1.332395 -0.731953 0.866964 8 1 0 0.096888 -1.227815 1.756790 9 1 0 1.332395 0.731953 0.866964 10 1 0 -0.096888 1.227815 1.756790 11 1 0 -0.880982 1.039057 -1.050282 12 1 0 -0.321498 3.341302 -1.409758 13 1 0 0.687403 3.348559 0.127688 14 1 0 0.321498 -3.341302 -1.409758 15 1 0 -0.687403 -3.348559 0.127688 16 1 0 0.880982 -1.039057 -1.050282 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9318139 1.5779155 1.4332930 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 214.1381730124 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.685244850 A.U. after 12 cycles Convg = 0.3322D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001075830 0.000723814 0.003039755 2 6 0.002013381 -0.002445698 -0.000941426 3 6 -0.002272752 -0.001124890 0.002711908 4 6 0.004809691 0.000378514 -0.004673455 5 6 -0.006162294 0.002105643 0.001646201 6 6 0.003522518 -0.001170399 0.000085186 7 1 0.000801329 -0.000719327 -0.001481273 8 1 -0.001559861 0.001723649 0.001772360 9 1 -0.001055602 0.001186318 0.000912187 10 1 0.001398113 -0.001426588 -0.002134365 11 1 0.002061572 0.000436920 -0.001647379 12 1 -0.001579928 0.000184848 -0.001235355 13 1 -0.001316970 -0.000393890 0.002565378 14 1 0.000581373 0.001649072 -0.000999505 15 1 0.002414382 -0.001621588 -0.000109267 16 1 -0.002579123 0.000513603 0.000489050 ------------------------------------------------------------------- Cartesian Forces: Max 0.006162294 RMS 0.002055535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005372014 RMS 0.001887675 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= -1.12D-02 DEPred=-1.35D-02 R= 8.24D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9994D-01 Trust test= 8.24D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00466 0.00806 0.00807 0.01666 0.01667 Eigenvalues --- 0.02922 0.02922 0.02922 0.02922 0.04138 Eigenvalues --- 0.04140 0.05521 0.05688 0.09545 0.09564 Eigenvalues --- 0.12950 0.13043 0.15334 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16073 0.21541 0.22000 Eigenvalues --- 0.22007 0.24420 0.30284 0.32136 0.32284 Eigenvalues --- 0.32284 0.32294 0.32694 0.33127 0.33592 Eigenvalues --- 0.33682 0.33682 0.33682 0.33682 0.37884 Eigenvalues --- 0.56954 0.578831000.000001000.000001000.00000 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=-1.18025588D-03 EMin= 4.66336284D-03 Quartic linear search produced a step of -0.01891. Iteration 1 RMS(Cart)= 0.04140403 RMS(Int)= 0.00061749 Iteration 2 RMS(Cart)= 0.00078245 RMS(Int)= 0.00004631 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00004631 ClnCor: largest displacement from symmetrization is 5.22D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92831 -0.00526 -0.00095 -0.01402 -0.01497 2.91334 R2 2.87931 -0.00225 -0.00095 -0.00366 -0.00461 2.87470 R3 2.05401 -0.00080 0.00093 -0.00543 -0.00450 2.04952 R4 2.05387 -0.00139 0.00093 -0.00721 -0.00627 2.04760 R5 2.87931 -0.00225 -0.00095 -0.00366 -0.00461 2.87470 R6 2.05401 -0.00080 0.00093 -0.00543 -0.00450 2.04952 R7 2.05387 -0.00139 0.00093 -0.00721 -0.00627 2.04760 R8 2.49387 -0.00341 0.00062 -0.00774 -0.00712 2.48674 R9 2.03147 0.00100 0.00089 0.00004 0.00093 2.03241 R10 2.03023 -0.00128 0.00092 -0.00666 -0.00574 2.02449 R11 2.03196 0.00003 0.00088 -0.00277 -0.00188 2.03008 R12 2.49387 -0.00341 0.00062 -0.00774 -0.00712 2.48674 R13 2.03023 -0.00128 0.00092 -0.00666 -0.00574 2.02449 R14 2.03196 0.00003 0.00088 -0.00277 -0.00188 2.03008 R15 2.03147 0.00100 0.00089 0.00004 0.00093 2.03241 A1 1.98293 -0.00537 -0.00136 -0.01918 -0.02050 1.96243 A2 1.89062 0.00293 0.00037 0.01525 0.01568 1.90630 A3 1.90743 -0.00037 0.00006 -0.00955 -0.00940 1.89802 A4 1.91288 0.00074 -0.00005 0.00231 0.00232 1.91520 A5 1.88791 0.00345 0.00043 0.01949 0.01981 1.90772 A6 1.87949 -0.00126 0.00060 -0.00820 -0.00760 1.87189 A7 1.98293 -0.00537 -0.00136 -0.01918 -0.02050 1.96243 A8 1.89062 0.00293 0.00037 0.01525 0.01568 1.90630 A9 1.90743 -0.00037 0.00006 -0.00955 -0.00940 1.89802 A10 1.91288 0.00074 -0.00005 0.00231 0.00232 1.91520 A11 1.88791 0.00345 0.00043 0.01949 0.01981 1.90772 A12 1.87949 -0.00126 0.00060 -0.00820 -0.00760 1.87189 A13 2.16647 0.00055 -0.00136 0.00683 0.00547 2.17193 A14 2.04583 -0.00278 0.00092 -0.01946 -0.01854 2.02729 A15 2.07087 0.00224 0.00044 0.01262 0.01307 2.08394 A16 2.12026 0.00013 -0.00049 0.00240 0.00191 2.12217 A17 2.11001 0.00289 -0.00030 0.01854 0.01824 2.12826 A18 2.05291 -0.00302 0.00078 -0.02093 -0.02015 2.03276 A19 2.12026 0.00013 -0.00049 0.00240 0.00191 2.12217 A20 2.11001 0.00289 -0.00030 0.01854 0.01824 2.12826 A21 2.05291 -0.00302 0.00078 -0.02093 -0.02015 2.03276 A22 2.16647 0.00055 -0.00136 0.00683 0.00547 2.17193 A23 2.04583 -0.00278 0.00092 -0.01946 -0.01854 2.02729 A24 2.07087 0.00224 0.00044 0.01262 0.01307 2.08394 D1 1.08679 -0.00054 -0.00075 0.02898 0.02810 1.11489 D2 -1.04314 -0.00004 -0.00006 0.02774 0.02762 -1.01552 D3 -3.08629 0.00002 -0.00105 0.03422 0.03317 -3.05312 D4 -1.04314 -0.00004 -0.00006 0.02774 0.02762 -1.01552 D5 3.11011 0.00046 0.00062 0.02651 0.02714 3.13725 D6 1.06696 0.00052 -0.00036 0.03299 0.03269 1.09965 D7 -3.08629 0.00002 -0.00105 0.03422 0.03317 -3.05312 D8 1.06696 0.00052 -0.00036 0.03299 0.03269 1.09965 D9 -0.97618 0.00059 -0.00134 0.03946 0.03823 -0.93795 D10 -3.13349 -0.00055 -0.00015 0.01211 0.01190 -3.12160 D11 0.01486 -0.00055 -0.00028 0.01327 0.01292 0.02777 D12 -1.01595 0.00009 -0.00060 0.02033 0.01972 -0.99624 D13 2.13240 0.00010 -0.00073 0.02148 0.02073 2.15313 D14 1.02866 0.00096 0.00035 0.02288 0.02331 1.05198 D15 -2.10617 0.00097 0.00022 0.02403 0.02433 -2.08184 D16 -3.13349 -0.00055 -0.00015 0.01211 0.01190 -3.12160 D17 0.01486 -0.00055 -0.00028 0.01327 0.01292 0.02777 D18 -1.01595 0.00009 -0.00060 0.02033 0.01972 -0.99624 D19 2.13240 0.00010 -0.00073 0.02148 0.02073 2.15313 D20 1.02866 0.00096 0.00035 0.02288 0.02331 1.05198 D21 -2.10617 0.00097 0.00022 0.02403 0.02433 -2.08184 D22 -3.13374 0.00009 -0.00015 0.00333 0.00319 -3.13055 D23 0.00722 0.00010 -0.00014 0.00364 0.00350 0.01072 D24 0.00101 0.00006 -0.00002 0.00205 0.00202 0.00303 D25 -3.14122 0.00007 -0.00001 0.00235 0.00234 -3.13888 D26 -3.13374 0.00009 -0.00015 0.00333 0.00319 -3.13055 D27 0.00101 0.00006 -0.00002 0.00205 0.00202 0.00303 D28 0.00722 0.00010 -0.00014 0.00364 0.00350 0.01072 D29 -3.14122 0.00007 -0.00001 0.00235 0.00234 -3.13888 Item Value Threshold Converged? Maximum Force 0.005372 0.000450 NO RMS Force 0.001888 0.000300 NO Maximum Displacement 0.119187 0.001800 NO RMS Displacement 0.041278 0.001200 NO Predicted change in Energy=-6.089921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444425 0.546673 -0.889305 2 6 0 -0.987999 0.451643 -0.327266 3 6 0 -1.008869 0.293943 1.185619 4 6 0 -2.103094 0.169302 1.905899 5 6 0 2.497794 -0.894198 -1.022523 6 6 0 1.244385 -0.726484 -0.658514 7 1 0 0.953210 1.387160 -0.429976 8 1 0 0.388720 0.746899 -1.952727 9 1 0 -1.498236 -0.386178 -0.789845 10 1 0 -1.529918 1.348997 -0.601383 11 1 0 -0.051453 0.294493 1.675580 12 1 0 -2.065027 0.070727 2.971990 13 1 0 -3.079900 0.161136 1.458866 14 1 0 3.015067 -1.815546 -0.845711 15 1 0 3.056290 -0.117773 -1.511709 16 1 0 0.724609 -1.530793 -0.168996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541673 0.000000 3 C 2.545829 1.521226 0.000000 4 C 3.800714 2.512007 1.315928 0.000000 5 C 2.512007 3.800714 4.310946 5.556515 0.000000 6 C 1.521226 2.545829 3.085329 4.310946 1.315928 7 H 1.084558 2.157321 2.766772 4.034908 2.818057 8 H 1.083541 2.150501 3.465204 4.629443 2.829607 9 H 2.157321 1.084558 2.145811 2.818057 4.034908 10 H 2.150501 1.083541 2.139628 2.829607 4.629443 11 H 2.624524 2.216576 1.075504 2.068320 3.897616 12 H 4.629630 3.491444 2.087203 1.071316 6.140566 13 H 4.252459 2.765992 2.093196 1.074270 6.195296 14 H 3.491444 4.629630 4.976777 6.140566 1.071316 15 H 2.765992 4.252459 4.895979 6.195296 1.074270 16 H 2.216576 2.624524 2.858249 3.897616 2.068320 6 7 8 9 10 6 C 0.000000 7 H 2.145811 0.000000 8 H 2.139628 1.745668 0.000000 9 H 2.766772 3.046937 2.489330 0.000000 10 H 3.465204 2.489330 2.422772 1.745668 0.000000 11 H 2.858249 2.576167 3.682803 2.938506 2.912456 12 H 4.976777 4.734567 5.543548 3.831634 3.832664 13 H 4.895979 4.619181 4.900348 2.803197 2.838677 14 H 2.087203 3.831634 3.832664 4.734567 5.543548 15 H 2.093196 2.803197 2.838677 4.619181 4.900348 16 H 1.075504 2.938506 2.912456 2.576167 3.682803 11 12 13 14 15 11 H 0.000000 12 H 2.405250 0.000000 13 H 3.039118 1.824195 0.000000 14 H 4.495856 6.628742 6.809330 0.000000 15 H 4.470665 6.809330 6.823117 1.824195 0.000000 16 H 2.708580 4.495856 4.470665 2.405250 3.039118 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254956 -0.727452 0.861335 2 6 0 0.254956 0.727452 0.861335 3 6 0 -0.254956 1.521450 -0.331848 4 6 0 0.051412 2.777782 -0.575641 5 6 0 -0.051412 -2.777782 -0.575641 6 6 0 0.254956 -1.521450 -0.331848 7 1 0 -1.339510 -0.725720 0.863558 8 1 0 0.067495 -1.209504 1.776601 9 1 0 1.339510 0.725720 0.863558 10 1 0 -0.067495 1.209504 1.776601 11 1 0 -0.914241 0.999131 -1.002097 12 1 0 -0.342479 3.296629 -1.426149 13 1 0 0.707514 3.337388 0.065006 14 1 0 0.342479 -3.296629 -1.426149 15 1 0 -0.707514 -3.337388 0.065006 16 1 0 0.914241 -0.999131 -1.002097 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6943981 1.6117466 1.4597105 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0578984412 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.685853818 A.U. after 11 cycles Convg = 0.2011D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000854692 -0.001920354 0.000598649 2 6 0.001709943 0.000349621 0.001315484 3 6 -0.000730051 0.000334881 -0.000642728 4 6 0.000921098 -0.000243516 -0.000910742 5 6 -0.001063922 0.000505823 0.000591088 6 6 0.000136670 0.000754907 -0.000685314 7 1 0.000229308 0.000679708 0.000352700 8 1 0.000429831 0.000206671 -0.001288280 9 1 -0.000278263 -0.000589798 -0.000462266 10 1 -0.001033755 0.000902480 -0.000063358 11 1 0.000535914 0.000361477 0.000044112 12 1 -0.000371269 -0.000192622 0.001505815 13 1 -0.000785563 -0.000016861 -0.000028859 14 1 0.001085962 -0.001119966 0.000093736 15 1 0.000610935 0.000337578 -0.000361975 16 1 -0.000542147 -0.000350030 -0.000058062 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920354 RMS 0.000752180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001503004 RMS 0.000495254 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.09D-04 DEPred=-6.09D-04 R= 1.00D+00 SS= 1.41D+00 RLast= 1.38D-01 DXNew= 8.4853D-01 4.1349D-01 Trust test= 1.00D+00 RLast= 1.38D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00453 0.00747 0.00806 0.01683 0.01684 Eigenvalues --- 0.02922 0.02922 0.02922 0.02925 0.04232 Eigenvalues --- 0.04259 0.05543 0.05695 0.09371 0.09451 Eigenvalues --- 0.12842 0.13482 0.14416 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16231 0.20981 0.21964 Eigenvalues --- 0.22000 0.25097 0.31037 0.32284 0.32284 Eigenvalues --- 0.32291 0.32694 0.32795 0.33348 0.33679 Eigenvalues --- 0.33682 0.33682 0.33682 0.35970 0.37363 Eigenvalues --- 0.57854 0.578831000.000001000.000001000.00000 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=-1.60898580D-04 EMin= 4.52840790D-03 Quartic linear search produced a step of 0.01635. Iteration 1 RMS(Cart)= 0.02800360 RMS(Int)= 0.00037664 Iteration 2 RMS(Cart)= 0.00058158 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000237 ClnCor: largest displacement from symmetrization is 1.19D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91334 0.00025 -0.00024 -0.00070 -0.00095 2.91240 R2 2.87470 -0.00005 -0.00008 -0.00065 -0.00073 2.87397 R3 2.04952 0.00078 -0.00007 0.00202 0.00195 2.05146 R4 2.04760 0.00128 -0.00010 0.00339 0.00328 2.05088 R5 2.87470 -0.00005 -0.00008 -0.00065 -0.00073 2.87397 R6 2.04952 0.00078 -0.00007 0.00202 0.00195 2.05146 R7 2.04760 0.00128 -0.00010 0.00339 0.00328 2.05088 R8 2.48674 0.00055 -0.00012 0.00027 0.00015 2.48689 R9 2.03241 0.00050 0.00002 0.00161 0.00162 2.03403 R10 2.02449 0.00150 -0.00009 0.00394 0.00385 2.02834 R11 2.03008 0.00073 -0.00003 0.00201 0.00198 2.03205 R12 2.48674 0.00055 -0.00012 0.00027 0.00015 2.48689 R13 2.02449 0.00150 -0.00009 0.00394 0.00385 2.02834 R14 2.03008 0.00073 -0.00003 0.00201 0.00198 2.03205 R15 2.03241 0.00050 0.00002 0.00161 0.00162 2.03403 A1 1.96243 -0.00009 -0.00034 -0.00232 -0.00266 1.95977 A2 1.90630 -0.00043 0.00026 -0.00288 -0.00263 1.90367 A3 1.89802 0.00072 -0.00015 0.00630 0.00615 1.90417 A4 1.91520 0.00028 0.00004 0.00052 0.00055 1.91576 A5 1.90772 -0.00038 0.00032 0.00030 0.00062 1.90834 A6 1.87189 -0.00009 -0.00012 -0.00186 -0.00198 1.86992 A7 1.96243 -0.00009 -0.00034 -0.00232 -0.00266 1.95977 A8 1.90630 -0.00043 0.00026 -0.00288 -0.00263 1.90367 A9 1.89802 0.00072 -0.00015 0.00630 0.00615 1.90417 A10 1.91520 0.00028 0.00004 0.00052 0.00055 1.91576 A11 1.90772 -0.00038 0.00032 0.00030 0.00062 1.90834 A12 1.87189 -0.00009 -0.00012 -0.00186 -0.00198 1.86992 A13 2.17193 0.00061 0.00009 0.00330 0.00339 2.17532 A14 2.02729 -0.00055 -0.00030 -0.00480 -0.00510 2.02219 A15 2.08394 -0.00005 0.00021 0.00152 0.00173 2.08567 A16 2.12217 0.00037 0.00003 0.00254 0.00257 2.12474 A17 2.12826 0.00012 0.00030 0.00258 0.00287 2.13113 A18 2.03276 -0.00049 -0.00033 -0.00512 -0.00545 2.02732 A19 2.12217 0.00037 0.00003 0.00254 0.00257 2.12474 A20 2.12826 0.00012 0.00030 0.00258 0.00287 2.13113 A21 2.03276 -0.00049 -0.00033 -0.00512 -0.00545 2.02732 A22 2.17193 0.00061 0.00009 0.00330 0.00339 2.17532 A23 2.02729 -0.00055 -0.00030 -0.00480 -0.00510 2.02219 A24 2.08394 -0.00005 0.00021 0.00152 0.00173 2.08567 D1 1.11489 0.00010 0.00046 0.01656 0.01702 1.13191 D2 -1.01552 0.00011 0.00045 0.01948 0.01993 -0.99559 D3 -3.05312 0.00005 0.00054 0.01977 0.02031 -3.03281 D4 -1.01552 0.00011 0.00045 0.01948 0.01993 -0.99559 D5 3.13725 0.00013 0.00044 0.02240 0.02284 -3.12309 D6 1.09965 0.00007 0.00053 0.02269 0.02322 1.12288 D7 -3.05312 0.00005 0.00054 0.01977 0.02031 -3.03281 D8 1.09965 0.00007 0.00053 0.02269 0.02322 1.12288 D9 -0.93795 0.00001 0.00062 0.02298 0.02361 -0.91434 D10 -3.12160 0.00058 0.00019 0.03473 0.03492 -3.08668 D11 0.02777 0.00054 0.00021 0.03233 0.03254 0.06031 D12 -0.99624 0.00017 0.00032 0.02985 0.03017 -0.96607 D13 2.15313 0.00012 0.00034 0.02745 0.02779 2.18092 D14 1.05198 0.00000 0.00038 0.02808 0.02846 1.08043 D15 -2.08184 -0.00005 0.00040 0.02568 0.02608 -2.05576 D16 -3.12160 0.00058 0.00019 0.03473 0.03492 -3.08668 D17 0.02777 0.00054 0.00021 0.03233 0.03254 0.06031 D18 -0.99624 0.00017 0.00032 0.02985 0.03017 -0.96607 D19 2.15313 0.00012 0.00034 0.02745 0.02779 2.18092 D20 1.05198 0.00000 0.00038 0.02808 0.02846 1.08043 D21 -2.08184 -0.00005 0.00040 0.02568 0.02608 -2.05576 D22 -3.13055 -0.00005 0.00005 -0.00186 -0.00181 -3.13236 D23 0.01072 -0.00004 0.00006 -0.00152 -0.00146 0.00926 D24 0.00303 0.00000 0.00003 0.00059 0.00062 0.00366 D25 -3.13888 0.00000 0.00004 0.00092 0.00097 -3.13792 D26 -3.13055 -0.00005 0.00005 -0.00186 -0.00181 -3.13236 D27 0.00303 0.00000 0.00003 0.00059 0.00062 0.00366 D28 0.01072 -0.00004 0.00006 -0.00152 -0.00146 0.00926 D29 -3.13888 0.00000 0.00004 0.00092 0.00097 -3.13792 Item Value Threshold Converged? Maximum Force 0.001503 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.108978 0.001800 NO RMS Displacement 0.028218 0.001200 NO Predicted change in Energy=-8.204716D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.441307 0.548611 -0.896222 2 6 0 -0.989605 0.458380 -0.330921 3 6 0 -1.003641 0.314686 1.183049 4 6 0 -2.089770 0.158325 1.909513 5 6 0 2.493332 -0.899497 -1.006303 6 6 0 1.230923 -0.732108 -0.674370 7 1 0 0.955505 1.382561 -0.428645 8 1 0 0.390421 0.759849 -1.959527 9 1 0 -1.497606 -0.386950 -0.784630 10 1 0 -1.539571 1.350651 -0.612380 11 1 0 -0.043025 0.352162 1.667169 12 1 0 -2.046270 0.069704 2.978314 13 1 0 -3.069844 0.111893 1.469506 14 1 0 3.003726 -1.828144 -0.835437 15 1 0 3.072733 -0.117198 -1.463042 16 1 0 0.691386 -1.542925 -0.216077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541173 0.000000 3 C 2.542826 1.520839 0.000000 4 C 3.798792 2.513950 1.316007 0.000000 5 C 2.513950 3.798792 4.300736 5.534058 0.000000 6 C 1.520839 2.542826 3.088537 4.300736 1.316007 7 H 1.085587 2.155716 2.752483 4.029818 2.811830 8 H 1.085279 2.155855 3.466607 4.634938 2.843291 9 H 2.155716 1.085587 2.146639 2.811830 4.029818 10 H 2.155855 1.085279 2.141030 2.843291 4.634938 11 H 2.616131 2.213517 1.076363 2.070137 3.891942 12 H 4.629192 3.495519 2.090471 1.073351 6.117558 13 H 4.256239 2.772902 2.095800 1.075317 6.172639 14 H 3.495519 4.629192 4.972424 6.117558 1.073351 15 H 2.772902 4.256239 4.879051 6.172639 1.075317 16 H 2.213517 2.616131 2.877741 3.891942 2.070137 6 7 8 9 10 6 C 0.000000 7 H 2.146639 0.000000 8 H 2.141030 1.746622 0.000000 9 H 2.752483 3.045594 2.502035 0.000000 10 H 3.466607 2.502035 2.426668 1.746622 0.000000 11 H 2.877741 2.539925 3.675188 2.945065 2.903958 12 H 4.972424 4.726691 5.549418 3.830054 3.845862 13 H 4.879051 4.628283 4.914422 2.793189 2.865398 14 H 2.090471 3.830054 3.845862 4.726691 5.549418 15 H 2.095800 2.793189 2.865398 4.628283 4.914422 16 H 1.076363 2.945065 2.903958 2.539925 3.675188 11 12 13 14 15 11 H 0.000000 12 H 2.410783 0.000000 13 H 3.042767 1.823729 0.000000 14 H 4.505493 6.606738 6.779732 0.000000 15 H 4.441448 6.779732 6.810548 1.823729 0.000000 16 H 2.770799 4.505493 4.441448 2.410783 3.042767 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258623 -0.725891 0.867206 2 6 0 0.258623 0.725891 0.867206 3 6 0 -0.258623 1.522458 -0.320602 4 6 0 0.077093 2.765955 -0.590576 5 6 0 -0.077093 -2.765955 -0.590576 6 6 0 0.258623 -1.522458 -0.320602 7 1 0 -1.344121 -0.715716 0.857716 8 1 0 0.048607 -1.212360 1.787416 9 1 0 1.344121 0.715716 0.857716 10 1 0 -0.048607 1.212360 1.787416 11 1 0 -0.950172 1.008219 -0.965487 12 1 0 -0.323508 3.287490 -1.438870 13 1 0 0.766365 3.317917 0.023059 14 1 0 0.323508 -3.287490 -1.438870 15 1 0 -0.766365 -3.317917 0.023059 16 1 0 0.950172 -1.008219 -0.965487 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5280216 1.6191859 1.4657338 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0555042263 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.685973833 A.U. after 10 cycles Convg = 0.9338D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021035 -0.000243631 -0.000148986 2 6 0.000040853 0.000207234 0.000193341 3 6 0.000028373 -0.000117283 -0.000246144 4 6 -0.000042984 -0.000410523 0.000321981 5 6 0.000348161 -0.000149957 0.000361034 6 6 -0.000093842 0.000237523 0.000099616 7 1 0.000216181 0.000147352 -0.000187264 8 1 -0.000108703 -0.000225848 -0.000117050 9 1 -0.000317130 0.000038049 -0.000038670 10 1 0.000118107 0.000208577 0.000138098 11 1 -0.000218855 0.000369109 0.000191944 12 1 0.000095309 0.000071809 0.000002371 13 1 0.000108490 -0.000015229 -0.000190353 14 1 -0.000101974 -0.000059567 -0.000017288 15 1 -0.000170218 0.000128598 0.000052200 16 1 0.000119269 -0.000186212 -0.000414828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414828 RMS 0.000193077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000309855 RMS 0.000148610 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.20D-04 DEPred=-8.20D-05 R= 1.46D+00 SS= 1.41D+00 RLast= 1.24D-01 DXNew= 8.4853D-01 3.7154D-01 Trust test= 1.46D+00 RLast= 1.24D-01 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00198 0.00612 0.00806 0.01686 0.01701 Eigenvalues --- 0.02922 0.02922 0.02922 0.02940 0.04243 Eigenvalues --- 0.04299 0.05539 0.05724 0.09355 0.09400 Eigenvalues --- 0.12829 0.14060 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16172 0.17489 0.21538 0.21956 Eigenvalues --- 0.22000 0.25178 0.31053 0.32284 0.32284 Eigenvalues --- 0.32309 0.32694 0.32744 0.33353 0.33682 Eigenvalues --- 0.33682 0.33682 0.33682 0.36060 0.42608 Eigenvalues --- 0.57883 0.581131000.000001000.000001000.00000 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: 4 3 RFO step: Lambda=-1.69296439D-05. DIIS coeffs: 1.95255 -0.95255 Iteration 1 RMS(Cart)= 0.08914340 RMS(Int)= 0.00329206 Iteration 2 RMS(Cart)= 0.00505104 RMS(Int)= 0.00001024 Iteration 3 RMS(Cart)= 0.00000791 RMS(Int)= 0.00000830 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000830 ClnCor: largest displacement from symmetrization is 1.83D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91240 0.00029 -0.00090 -0.00177 -0.00267 2.90973 R2 2.87397 0.00009 -0.00070 -0.00059 -0.00129 2.87268 R3 2.05146 0.00013 0.00185 0.00058 0.00243 2.05389 R4 2.05088 0.00008 0.00313 0.00062 0.00375 2.05463 R5 2.87397 0.00009 -0.00070 -0.00059 -0.00129 2.87268 R6 2.05146 0.00013 0.00185 0.00058 0.00243 2.05389 R7 2.05088 0.00008 0.00313 0.00062 0.00375 2.05463 R8 2.48689 -0.00002 0.00014 -0.00186 -0.00172 2.48518 R9 2.03403 -0.00010 0.00155 0.00029 0.00183 2.03587 R10 2.02834 0.00000 0.00366 0.00064 0.00431 2.03264 R11 2.03205 -0.00002 0.00188 0.00029 0.00218 2.03423 R12 2.48689 -0.00002 0.00014 -0.00186 -0.00172 2.48518 R13 2.02834 0.00000 0.00366 0.00064 0.00431 2.03264 R14 2.03205 -0.00002 0.00188 0.00029 0.00218 2.03423 R15 2.03403 -0.00010 0.00155 0.00029 0.00183 2.03587 A1 1.95977 0.00010 -0.00253 -0.00489 -0.00744 1.95234 A2 1.90367 -0.00003 -0.00250 0.00144 -0.00109 1.90259 A3 1.90417 0.00008 0.00586 0.00388 0.00975 1.91392 A4 1.91576 -0.00007 0.00053 -0.00102 -0.00052 1.91524 A5 1.90834 -0.00010 0.00059 0.00385 0.00446 1.91280 A6 1.86992 0.00001 -0.00188 -0.00317 -0.00505 1.86487 A7 1.95977 0.00010 -0.00253 -0.00489 -0.00744 1.95234 A8 1.90367 -0.00003 -0.00250 0.00144 -0.00109 1.90259 A9 1.90417 0.00008 0.00586 0.00388 0.00975 1.91392 A10 1.91576 -0.00007 0.00053 -0.00102 -0.00052 1.91524 A11 1.90834 -0.00010 0.00059 0.00385 0.00446 1.91280 A12 1.86992 0.00001 -0.00188 -0.00317 -0.00505 1.86487 A13 2.17532 0.00005 0.00323 0.00428 0.00750 2.18282 A14 2.02219 0.00020 -0.00486 -0.00521 -0.01007 2.01211 A15 2.08567 -0.00025 0.00165 0.00093 0.00257 2.08824 A16 2.12474 0.00001 0.00245 0.00230 0.00475 2.12949 A17 2.13113 -0.00022 0.00274 0.00337 0.00611 2.13724 A18 2.02732 0.00021 -0.00519 -0.00567 -0.01086 2.01646 A19 2.12474 0.00001 0.00245 0.00230 0.00475 2.12949 A20 2.13113 -0.00022 0.00274 0.00337 0.00611 2.13724 A21 2.02732 0.00021 -0.00519 -0.00567 -0.01086 2.01646 A22 2.17532 0.00005 0.00323 0.00428 0.00750 2.18282 A23 2.02219 0.00020 -0.00486 -0.00521 -0.01007 2.01211 A24 2.08567 -0.00025 0.00165 0.00093 0.00257 2.08824 D1 1.13191 -0.00008 0.01621 -0.00627 0.00996 1.14187 D2 -0.99559 -0.00004 0.01898 -0.00273 0.01625 -0.97934 D3 -3.03281 -0.00008 0.01935 -0.00192 0.01743 -3.01537 D4 -0.99559 -0.00004 0.01898 -0.00273 0.01625 -0.97934 D5 -3.12309 0.00001 0.02176 0.00080 0.02254 -3.10055 D6 1.12288 -0.00003 0.02212 0.00161 0.02372 1.14660 D7 -3.03281 -0.00008 0.01935 -0.00192 0.01743 -3.01537 D8 1.12288 -0.00003 0.02212 0.00161 0.02372 1.14660 D9 -0.91434 -0.00007 0.02249 0.00242 0.02490 -0.88944 D10 -3.08668 0.00029 0.03326 0.08533 0.11858 -2.96809 D11 0.06031 0.00031 0.03100 0.08679 0.11779 0.17810 D12 -0.96607 0.00027 0.02873 0.08315 0.11188 -0.85419 D13 2.18092 0.00029 0.02647 0.08461 0.11109 2.29201 D14 1.08043 0.00018 0.02711 0.08097 0.10808 1.18851 D15 -2.05576 0.00020 0.02484 0.08244 0.10728 -1.94848 D16 -3.08668 0.00029 0.03326 0.08533 0.11858 -2.96809 D17 0.06031 0.00031 0.03100 0.08679 0.11779 0.17810 D18 -0.96607 0.00027 0.02873 0.08315 0.11188 -0.85419 D19 2.18092 0.00029 0.02647 0.08461 0.11109 2.29201 D20 1.08043 0.00018 0.02711 0.08097 0.10808 1.18851 D21 -2.05576 0.00020 0.02484 0.08244 0.10728 -1.94848 D22 -3.13236 0.00007 -0.00172 0.00466 0.00294 -3.12942 D23 0.00926 0.00005 -0.00139 0.00364 0.00224 0.01150 D24 0.00366 0.00004 0.00059 0.00313 0.00373 0.00738 D25 -3.13792 0.00002 0.00092 0.00211 0.00303 -3.13489 D26 -3.13236 0.00007 -0.00172 0.00466 0.00294 -3.12942 D27 0.00366 0.00004 0.00059 0.00313 0.00373 0.00738 D28 0.00926 0.00005 -0.00139 0.00364 0.00224 0.01150 D29 -3.13792 0.00002 0.00092 0.00211 0.00303 -3.13489 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000149 0.000300 YES Maximum Displacement 0.323388 0.001800 NO RMS Displacement 0.090795 0.001200 NO Predicted change in Energy=-1.646301D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426372 0.555115 -0.930537 2 6 0 -0.996772 0.492467 -0.346072 3 6 0 -0.981517 0.367071 1.168829 4 6 0 -2.032209 0.108181 1.916161 5 6 0 2.470846 -0.913769 -0.934453 6 6 0 1.186223 -0.743027 -0.710680 7 1 0 0.963760 1.378029 -0.466510 8 1 0 0.375545 0.772140 -1.994708 9 1 0 -1.520393 -0.355730 -0.779288 10 1 0 -1.549463 1.383849 -0.632631 11 1 0 -0.020007 0.511394 1.632852 12 1 0 -1.967117 0.040928 2.987711 13 1 0 -3.012342 -0.049740 1.500004 14 1 0 2.957196 -1.859281 -0.771822 15 1 0 3.105319 -0.121020 -1.291912 16 1 0 0.594562 -1.566606 -0.346945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539760 0.000000 3 C 2.534729 1.520159 0.000000 4 C 3.787884 2.517440 1.315098 0.000000 5 C 2.517440 3.787884 4.240655 5.426591 0.000000 6 C 1.520159 2.534729 3.076357 4.240655 1.315098 7 H 1.086874 2.154625 2.735045 4.033047 2.782555 8 H 1.087265 2.163209 3.466074 4.640369 2.890798 9 H 2.154625 1.086874 2.146623 2.782555 4.033047 10 H 2.163209 1.087265 2.145148 2.890798 4.640369 11 H 2.602331 2.206936 1.077334 2.071667 3.850518 12 H 4.620156 3.501366 2.094303 1.075629 5.999194 13 H 4.254189 2.786486 2.099442 1.076469 6.061226 14 H 3.501366 4.620156 4.923031 5.999194 1.075629 15 H 2.786486 4.254189 4.795384 6.061226 1.076469 16 H 2.206936 2.602331 2.919025 3.850518 2.071667 6 7 8 9 10 6 C 0.000000 7 H 2.146623 0.000000 8 H 2.145148 1.745992 0.000000 9 H 2.735045 3.045450 2.518714 0.000000 10 H 3.466074 2.518714 2.436206 1.745992 0.000000 11 H 2.919025 2.475111 3.658366 2.970098 2.869290 12 H 4.923031 4.723295 5.554029 3.814076 3.883909 13 H 4.795384 4.659944 4.936221 2.741297 2.956911 14 H 2.094303 3.814076 3.883909 4.723295 5.554029 15 H 2.099442 2.741297 2.956911 4.659944 4.936221 16 H 1.077334 2.970098 2.869290 2.475111 3.658366 11 12 13 14 15 11 H 0.000000 12 H 2.418309 0.000000 13 H 3.047390 1.820436 0.000000 14 H 4.501810 6.480258 6.638600 0.000000 15 H 4.326876 6.638600 6.725001 1.820436 0.000000 16 H 2.935196 4.501810 4.326876 2.418309 3.047390 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262102 -0.723891 0.897857 2 6 0 0.262102 0.723891 0.897857 3 6 0 -0.262102 1.515683 -0.289223 4 6 0 0.159957 2.708576 -0.647490 5 6 0 -0.159957 -2.708576 -0.647490 6 6 0 0.262102 -1.515683 -0.289223 7 1 0 -1.348640 -0.707009 0.876773 8 1 0 0.027533 -1.217792 1.822151 9 1 0 1.348640 0.707009 0.876773 10 1 0 -0.027533 1.217792 1.822151 11 1 0 -1.041623 1.033859 -0.855650 12 1 0 -0.254436 3.230123 -1.492028 13 1 0 0.939857 3.228480 -0.118111 14 1 0 0.254436 -3.230123 -1.492028 15 1 0 -0.939857 -3.228480 -0.118111 16 1 0 1.041623 -1.033859 -0.855650 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8665094 1.6643302 1.4954299 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3766538943 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.686312891 A.U. after 12 cycles Convg = 0.3040D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001897118 0.001835248 -0.000742409 2 6 -0.002565421 -0.000607860 -0.000753317 3 6 0.001916906 0.000190630 -0.000532430 4 6 -0.002537791 -0.001132428 0.002554144 5 6 0.003658740 -0.000926279 -0.000045354 6 6 -0.001836929 -0.000337512 0.000711424 7 1 0.000028863 -0.000438544 -0.000828029 8 1 -0.000971083 -0.001266292 0.000970830 9 1 -0.000246070 0.000837460 0.000341900 10 1 0.001723021 -0.000114697 0.000712077 11 1 -0.001221818 0.000428294 0.000618872 12 1 0.000967881 0.000385071 -0.001637249 13 1 0.001216306 0.000157869 -0.000851794 14 1 -0.001693446 0.000947481 0.000013368 15 1 -0.001425221 0.000225819 0.000384223 16 1 0.001088944 -0.000184260 -0.000916257 ------------------------------------------------------------------- Cartesian Forces: Max 0.003658740 RMS 0.001261311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001596543 RMS 0.000747407 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -3.39D-04 DEPred=-1.65D-04 R= 2.06D+00 SS= 1.41D+00 RLast= 3.96D-01 DXNew= 8.4853D-01 1.1876D+00 Trust test= 2.06D+00 RLast= 3.96D-01 DXMaxT set to 8.49D-01 Eigenvalues --- -1.22071 0.00004 0.00653 0.00806 0.01693 Eigenvalues --- 0.01706 0.02922 0.02922 0.02928 0.02946 Eigenvalues --- 0.04269 0.04951 0.05531 0.05813 0.09308 Eigenvalues --- 0.09441 0.12793 0.14041 0.16000 0.16000 Eigenvalues --- 0.16000 0.16019 0.16215 0.18848 0.21934 Eigenvalues --- 0.22000 0.25138 0.29712 0.31394 0.32284 Eigenvalues --- 0.32284 0.32388 0.32694 0.33009 0.33371 Eigenvalues --- 0.33682 0.33682 0.33682 0.33683 0.36451 Eigenvalues --- 0.57883 0.581071000.000001000.000001000.00000 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 Eigenvalue 2 is 4.42D-05 Eigenvector: D16 D10 D17 D11 D18 1 0.30017 0.30017 0.29889 0.29889 0.28068 D12 D19 D13 D20 D14 1 0.28068 0.27940 0.27940 0.26984 0.26984 Use linear search instead of GDIIS. RFO step: Lambda=-1.22073530D+00 EMin=-1.22070545D+00 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.00D+00 in eigenvector direction. Step.Grad= -6.04D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.37904284 RMS(Int)= 0.04486601 Iteration 2 RMS(Cart)= 0.08232940 RMS(Int)= 0.00355545 Iteration 3 RMS(Cart)= 0.00375878 RMS(Int)= 0.00243225 Iteration 4 RMS(Cart)= 0.00001423 RMS(Int)= 0.00243222 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00243222 ClnCor: largest displacement from symmetrization is 3.89D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90973 0.00086 0.00000 0.08174 0.08174 2.99147 R2 2.87268 0.00015 0.00000 0.00050 0.00050 2.87318 R3 2.05389 -0.00067 0.00000 -0.10744 -0.10744 1.94645 R4 2.05463 -0.00116 0.00000 -0.15786 -0.15786 1.89677 R5 2.87268 0.00015 0.00000 0.00050 0.00050 2.87318 R6 2.05389 -0.00067 0.00000 -0.10744 -0.10744 1.94645 R7 2.05463 -0.00116 0.00000 -0.15786 -0.15786 1.89677 R8 2.48518 0.00044 0.00000 0.07996 0.07996 2.56513 R9 2.03587 -0.00077 0.00000 -0.08300 -0.08300 1.95286 R10 2.03264 -0.00160 0.00000 -0.20368 -0.20368 1.82896 R11 2.03423 -0.00080 0.00000 -0.09717 -0.09717 1.93707 R12 2.48518 0.00044 0.00000 0.07996 0.07996 2.56513 R13 2.03264 -0.00160 0.00000 -0.20368 -0.20368 1.82896 R14 2.03423 -0.00080 0.00000 -0.09717 -0.09717 1.93707 R15 2.03587 -0.00077 0.00000 -0.08300 -0.08300 1.95286 A1 1.95234 0.00130 0.00000 0.19240 0.19382 2.14616 A2 1.90259 0.00002 0.00000 0.00187 0.00008 1.90266 A3 1.91392 -0.00092 0.00000 -0.15932 -0.15548 1.75845 A4 1.91524 -0.00057 0.00000 -0.07006 -0.07478 1.84045 A5 1.91280 -0.00031 0.00000 -0.04295 -0.03481 1.87800 A6 1.86487 0.00044 0.00000 0.07226 0.06970 1.93457 A7 1.95234 0.00130 0.00000 0.19240 0.19382 2.14616 A8 1.90259 0.00002 0.00000 0.00187 0.00008 1.90266 A9 1.91392 -0.00092 0.00000 -0.15932 -0.15548 1.75845 A10 1.91524 -0.00057 0.00000 -0.07006 -0.07478 1.84045 A11 1.91280 -0.00031 0.00000 -0.04295 -0.03481 1.87800 A12 1.86487 0.00044 0.00000 0.07226 0.06970 1.93457 A13 2.18282 -0.00116 0.00000 -0.19371 -0.19372 1.98911 A14 2.01211 0.00159 0.00000 0.21680 0.21678 2.22890 A15 2.08824 -0.00043 0.00000 -0.02311 -0.02311 2.06513 A16 2.12949 -0.00064 0.00000 -0.10505 -0.10509 2.02439 A17 2.13724 -0.00095 0.00000 -0.11526 -0.11531 2.02194 A18 2.01646 0.00159 0.00000 0.22032 0.22028 2.23674 A19 2.12949 -0.00064 0.00000 -0.10505 -0.10509 2.02439 A20 2.13724 -0.00095 0.00000 -0.11526 -0.11531 2.02194 A21 2.01646 0.00159 0.00000 0.22032 0.22028 2.23674 A22 2.18282 -0.00116 0.00000 -0.19371 -0.19372 1.98911 A23 2.01211 0.00159 0.00000 0.21680 0.21678 2.22890 A24 2.08824 -0.00043 0.00000 -0.02311 -0.02311 2.06513 D1 1.14187 -0.00002 0.00000 0.02089 0.02871 1.17059 D2 -0.97934 -0.00016 0.00000 -0.01736 -0.01447 -0.99381 D3 -3.01537 -0.00018 0.00000 -0.01535 -0.01432 -3.02970 D4 -0.97934 -0.00016 0.00000 -0.01736 -0.01447 -0.99381 D5 -3.10055 -0.00030 0.00000 -0.05560 -0.05766 3.12497 D6 1.14660 -0.00032 0.00000 -0.05360 -0.05751 1.08909 D7 -3.01537 -0.00018 0.00000 -0.01535 -0.01432 -3.02970 D8 1.14660 -0.00032 0.00000 -0.05360 -0.05751 1.08909 D9 -0.88944 -0.00034 0.00000 -0.05159 -0.05736 -0.94680 D10 -2.96809 0.00006 0.00000 -0.03643 -0.03488 -3.00297 D11 0.17810 0.00013 0.00000 -0.02988 -0.02793 0.15018 D12 -0.85419 0.00056 0.00000 0.04515 0.04338 -0.81081 D13 2.29201 0.00063 0.00000 0.05170 0.05033 2.34234 D14 1.18851 0.00057 0.00000 0.06678 0.06639 1.25490 D15 -1.94848 0.00064 0.00000 0.07333 0.07334 -1.87513 D16 -2.96809 0.00006 0.00000 -0.03643 -0.03488 -3.00297 D17 0.17810 0.00013 0.00000 -0.02988 -0.02793 0.15018 D18 -0.85419 0.00056 0.00000 0.04515 0.04338 -0.81081 D19 2.29201 0.00063 0.00000 0.05170 0.05033 2.34234 D20 1.18851 0.00057 0.00000 0.06678 0.06639 1.25490 D21 -1.94848 0.00064 0.00000 0.07333 0.07334 -1.87513 D22 -3.12942 0.00010 0.00000 0.00087 0.00054 -3.12888 D23 0.01150 0.00015 0.00000 0.01669 0.01635 0.02785 D24 0.00738 0.00003 0.00000 -0.00539 -0.00506 0.00233 D25 -3.13489 0.00008 0.00000 0.01043 0.01076 -3.12413 D26 -3.12942 0.00010 0.00000 0.00087 0.00054 -3.12888 D27 0.00738 0.00003 0.00000 -0.00539 -0.00506 0.00233 D28 0.01150 0.00015 0.00000 0.01669 0.01635 0.02785 D29 -3.13489 0.00008 0.00000 0.01043 0.01076 -3.12413 Item Value Threshold Converged? Maximum Force 0.001597 0.000450 NO RMS Force 0.000747 0.000300 NO Maximum Displacement 0.982395 0.001800 NO RMS Displacement 0.411916 0.001200 NO Predicted change in Energy=-4.434242D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.504655 0.308846 -0.803365 2 6 0 -0.901277 0.419581 -0.084314 3 6 0 -1.060961 0.401729 1.427595 4 6 0 -2.350918 0.336368 1.845090 5 6 0 2.598370 -0.790830 -1.291270 6 6 0 1.358619 -0.948401 -0.761407 7 1 0 1.115046 1.066562 -0.465390 8 1 0 0.238997 0.463567 -1.758852 9 1 0 -1.516953 -0.328430 -0.434116 10 1 0 -1.208688 1.317343 -0.411408 11 1 0 -0.315753 0.442557 2.142392 12 1 0 -2.486978 0.334434 2.803322 13 1 0 -3.057954 0.281300 1.104957 14 1 0 3.163355 -1.576651 -1.289527 15 1 0 2.823127 0.149979 -1.630523 16 1 0 1.097315 -1.877953 -0.393184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583016 0.000000 3 C 2.727079 1.520423 0.000000 4 C 3.894787 2.414743 1.357411 0.000000 5 C 2.414743 3.894787 4.712231 5.966806 0.000000 6 C 1.520423 2.727079 3.531140 4.712231 1.357411 7 H 1.030019 2.151596 2.959797 4.228996 2.516393 8 H 1.003728 2.026386 3.441970 4.439847 2.712708 9 H 2.151596 1.030019 2.051105 2.516393 4.228996 10 H 2.026386 1.003728 2.059637 2.712708 4.439847 11 H 3.060789 2.302517 1.033410 2.059505 4.669410 12 H 4.686012 3.295472 1.982594 0.967846 6.625154 13 H 4.041613 2.466727 2.026470 1.025051 6.235813 14 H 3.295472 4.686012 5.398294 6.625154 0.967846 15 H 2.466727 4.041613 4.949909 6.235813 1.025051 16 H 2.302517 3.060789 3.629096 4.669410 2.059505 6 7 8 9 10 6 C 0.000000 7 H 2.051105 0.000000 8 H 2.059637 1.674548 0.000000 9 H 2.959797 2.978994 2.337851 0.000000 10 H 3.441970 2.337851 2.154143 1.674548 0.000000 11 H 3.629096 3.039259 3.940545 2.945454 2.843321 12 H 5.398294 4.918848 5.316112 3.444030 3.596474 13 H 4.949909 4.527313 4.370871 2.261681 2.606249 14 H 1.982594 3.444030 3.596474 4.918848 5.316112 15 H 2.026470 2.261681 2.606249 4.527313 4.370871 16 H 1.033410 2.945454 2.843321 3.039259 3.940545 11 12 13 14 15 11 H 0.000000 12 H 2.272166 0.000000 13 H 2.936314 1.792563 0.000000 14 H 5.287671 7.233942 6.920276 0.000000 15 H 4.916610 6.920276 6.487466 1.792563 0.000000 16 H 3.716271 5.287671 4.916610 2.272166 2.936314 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160931 -0.774975 0.656867 2 6 0 0.160931 0.774975 0.656867 3 6 0 -0.360850 1.728301 -0.406430 4 6 0 0.160931 2.979060 -0.329537 5 6 0 -0.160931 -2.979060 -0.329537 6 6 0 0.360850 -1.728301 -0.406430 7 1 0 -1.182606 -0.905563 0.664961 8 1 0 0.241187 -1.049720 1.534527 9 1 0 1.182606 0.905563 0.664961 10 1 0 -0.241187 1.049720 1.534527 11 1 0 -1.053417 1.530679 -1.147531 12 1 0 -0.159625 3.613447 -0.986440 13 1 0 0.855733 3.128822 0.409077 14 1 0 0.159625 -3.613447 -0.986440 15 1 0 -0.855733 -3.128822 0.409077 16 1 0 1.053417 -1.530679 -1.147531 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1060172 1.3853075 1.3255337 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 213.5407786475 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.613115317 A.U. after 12 cycles Convg = 0.7559D-08 -V/T = 1.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031549878 -0.047557645 0.067476719 2 6 0.075636627 -0.033410967 0.031193588 3 6 -0.076024352 -0.006397985 -0.014052269 4 6 0.110720947 0.004029729 -0.081243126 5 6 -0.127457063 0.026707401 0.043786117 6 6 0.055618569 0.043874732 -0.031617800 7 1 0.020632731 0.037020337 0.011890230 8 1 -0.010076052 0.014267596 -0.070973359 9 1 -0.025055299 -0.028897960 -0.021788355 10 1 -0.031519154 0.062125109 -0.022120637 11 1 0.032534314 0.002740145 0.014074727 12 1 -0.035436166 -0.000614093 0.103906077 13 1 -0.041115926 -0.002415995 -0.016654517 14 1 0.077696179 -0.076999580 -0.009324179 15 1 0.025351148 0.031369188 -0.018628544 16 1 -0.019956625 -0.025840011 0.014075328 ------------------------------------------------------------------- Cartesian Forces: Max 0.127457063 RMS 0.047990640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.107856857 RMS 0.028114054 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 6 5 DE= 7.32D-02 DEPred=-4.43D-01 R=-1.65D-01 Trust test=-1.65D-01 RLast= 8.48D-01 DXMaxT set to 4.24D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.00710 0.00806 0.01547 0.01566 Eigenvalues --- 0.02922 0.02923 0.02926 0.02941 0.03365 Eigenvalues --- 0.03798 0.05508 0.05746 0.10769 0.10791 Eigenvalues --- 0.13162 0.13755 0.14831 0.15999 0.16000 Eigenvalues --- 0.16000 0.16018 0.16233 0.20757 0.22000 Eigenvalues --- 0.22307 0.25397 0.31070 0.32284 0.32284 Eigenvalues --- 0.32345 0.32633 0.32694 0.33348 0.33672 Eigenvalues --- 0.33682 0.33682 0.33682 0.36215 0.48420 Eigenvalues --- 0.57883 0.596401000.000001000.000001000.00000 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=-1.32208376D-03 EMin= 6.58263541D-05 Quartic linear search produced a step of -0.96493. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.33969013 RMS(Int)= 0.04163717 Iteration 2 RMS(Cart)= 0.13083082 RMS(Int)= 0.00502610 Iteration 3 RMS(Cart)= 0.00715994 RMS(Int)= 0.00008836 Iteration 4 RMS(Cart)= 0.00002876 RMS(Int)= 0.00008581 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008581 ClnCor: largest displacement from symmetrization is 1.73D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99147 -0.01189 -0.07888 0.00153 -0.07734 2.91413 R2 2.87318 0.00701 -0.00048 -0.00108 -0.00156 2.87162 R3 1.94645 0.04336 0.10367 -0.00033 0.10335 2.04980 R4 1.89677 0.07243 0.15233 0.00050 0.15283 2.04960 R5 2.87318 0.00701 -0.00048 -0.00108 -0.00156 2.87162 R6 1.94645 0.04336 0.10367 -0.00033 0.10335 2.04980 R7 1.89677 0.07243 0.15233 0.00050 0.15283 2.04960 R8 2.56513 -0.03067 -0.07716 0.00207 -0.07508 2.49005 R9 1.95286 0.03330 0.08009 -0.00042 0.07967 2.03253 R10 1.82896 0.10786 0.19654 0.00038 0.19692 2.02588 R11 1.93707 0.04052 0.09376 -0.00022 0.09354 2.03061 R12 2.56513 -0.03067 -0.07716 0.00207 -0.07508 2.49005 R13 1.82896 0.10786 0.19654 0.00038 0.19692 2.02588 R14 1.93707 0.04052 0.09376 -0.00022 0.09354 2.03061 R15 1.95286 0.03330 0.08009 -0.00042 0.07967 2.03253 A1 2.14616 -0.02873 -0.18703 0.00165 -0.18554 1.96062 A2 1.90266 0.00255 -0.00007 -0.00193 -0.00219 1.90047 A3 1.75845 0.01509 0.15002 0.00373 0.15385 1.91229 A4 1.84045 0.01420 0.07216 -0.00215 0.06991 1.91037 A5 1.87800 0.00311 0.03359 0.00060 0.03412 1.91211 A6 1.93457 -0.00654 -0.06726 -0.00203 -0.06907 1.86550 A7 2.14616 -0.02873 -0.18703 0.00165 -0.18554 1.96062 A8 1.90266 0.00255 -0.00007 -0.00193 -0.00219 1.90047 A9 1.75845 0.01509 0.15002 0.00373 0.15385 1.91229 A10 1.84045 0.01420 0.07216 -0.00215 0.06991 1.91037 A11 1.87800 0.00311 0.03359 0.00060 0.03412 1.91211 A12 1.93457 -0.00654 -0.06726 -0.00203 -0.06907 1.86550 A13 1.98911 0.03440 0.18692 0.00033 0.18725 2.17636 A14 2.22890 -0.02933 -0.20918 -0.00154 -0.21072 2.01818 A15 2.06513 -0.00508 0.02230 0.00121 0.02351 2.08864 A16 2.02439 0.01320 0.10141 0.00084 0.10225 2.12665 A17 2.02194 0.01107 0.11126 0.00091 0.11218 2.13411 A18 2.23674 -0.02424 -0.21255 -0.00177 -0.21432 2.02242 A19 2.02439 0.01320 0.10141 0.00084 0.10225 2.12665 A20 2.02194 0.01107 0.11126 0.00091 0.11218 2.13411 A21 2.23674 -0.02424 -0.21255 -0.00177 -0.21432 2.02242 A22 1.98911 0.03440 0.18692 0.00033 0.18725 2.17636 A23 2.22890 -0.02933 -0.20918 -0.00154 -0.21072 2.01818 A24 2.06513 -0.00508 0.02230 0.00121 0.02351 2.08864 D1 1.17059 -0.00116 -0.02771 0.00720 -0.02060 1.14999 D2 -0.99381 -0.00005 0.01397 0.01090 0.02478 -0.96903 D3 -3.02970 -0.00093 0.01382 0.01213 0.02599 -3.00370 D4 -0.99381 -0.00005 0.01397 0.01090 0.02478 -0.96903 D5 3.12497 0.00105 0.05564 0.01460 0.07016 -3.08806 D6 1.08909 0.00018 0.05549 0.01583 0.07137 1.16046 D7 -3.02970 -0.00093 0.01382 0.01213 0.02599 -3.00370 D8 1.08909 0.00018 0.05549 0.01583 0.07137 1.16046 D9 -0.94680 -0.00070 0.05535 0.01707 0.07258 -0.87421 D10 -3.00297 0.00335 0.03366 0.12564 0.15913 -2.84384 D11 0.15018 0.00355 0.02695 0.12492 0.15173 0.30191 D12 -0.81081 -0.00195 -0.04186 0.12205 0.08031 -0.73049 D13 2.34234 -0.00175 -0.04856 0.12133 0.07292 2.41526 D14 1.25490 -0.00076 -0.06407 0.11891 0.05484 1.30975 D15 -1.87513 -0.00056 -0.07077 0.11819 0.04745 -1.82769 D16 -3.00297 0.00335 0.03366 0.12564 0.15913 -2.84384 D17 0.15018 0.00355 0.02695 0.12492 0.15173 0.30191 D18 -0.81081 -0.00195 -0.04186 0.12205 0.08031 -0.73049 D19 2.34234 -0.00175 -0.04856 0.12133 0.07292 2.41526 D20 1.25490 -0.00076 -0.06407 0.11891 0.05484 1.30975 D21 -1.87513 -0.00056 -0.07077 0.11819 0.04745 -1.82769 D22 -3.12888 0.00094 -0.00052 0.00242 0.00188 -3.12700 D23 0.02785 -0.00023 -0.01578 0.00353 -0.01228 0.01557 D24 0.00233 0.00056 0.00488 0.00305 0.00795 0.01027 D25 -3.12413 -0.00061 -0.01038 0.00415 -0.00621 -3.13033 D26 -3.12888 0.00094 -0.00052 0.00242 0.00188 -3.12700 D27 0.00233 0.00056 0.00488 0.00305 0.00795 0.01027 D28 0.02785 -0.00023 -0.01578 0.00353 -0.01228 0.01557 D29 -3.12413 -0.00061 -0.01038 0.00415 -0.00621 -3.13033 Item Value Threshold Converged? Maximum Force 0.107857 0.000450 NO RMS Force 0.028114 0.000300 NO Maximum Displacement 1.062814 0.001800 NO RMS Displacement 0.443629 0.001200 NO Predicted change in Energy=-3.546451D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415642 0.546037 -0.959562 2 6 0 -0.998623 0.524651 -0.345205 3 6 0 -0.968296 0.421040 1.170551 4 6 0 -1.993298 0.066321 1.918768 5 6 0 2.457861 -0.919526 -0.879032 6 6 0 1.155512 -0.764876 -0.751544 7 1 0 0.981331 1.355365 -0.510590 8 1 0 0.347528 0.760057 -2.020651 9 1 0 -1.546375 -0.317618 -0.754034 10 1 0 -1.535065 1.420944 -0.637170 11 1 0 -0.029281 0.664902 1.634910 12 1 0 -1.924561 0.020954 2.987651 13 1 0 -2.946975 -0.195664 1.498621 14 1 0 2.931503 -1.870278 -0.734021 15 1 0 3.110358 -0.104400 -1.132956 16 1 0 0.542741 -1.607910 -0.485738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542089 0.000000 3 C 2.543284 1.519596 0.000000 4 C 3.783900 2.514959 1.317680 0.000000 5 C 2.514959 3.783900 4.211468 5.349055 0.000000 6 C 1.519596 2.543284 3.100228 4.211468 1.317680 7 H 1.084707 2.153522 2.738657 4.051151 2.736973 8 H 1.084599 2.162096 3.468444 4.634626 2.928788 9 H 2.153522 1.084707 2.140986 2.736973 4.051151 10 H 2.162096 1.084599 2.142170 2.928788 4.634626 11 H 2.635027 2.209107 1.075568 2.072736 3.875073 12 H 4.618739 3.495569 2.091975 1.072051 5.919575 13 H 4.230837 2.777521 2.098362 1.074551 5.948904 14 H 3.495569 4.618739 4.907745 5.919575 1.072051 15 H 2.777521 4.230837 4.713560 5.948904 1.074551 16 H 2.209107 2.635027 3.023767 3.875073 2.072736 6 7 8 9 10 6 C 0.000000 7 H 2.140986 0.000000 8 H 2.142170 1.742522 0.000000 9 H 2.738657 3.040959 2.520431 0.000000 10 H 3.468444 2.520431 2.427952 1.742522 0.000000 11 H 3.023767 2.470070 3.676162 2.995660 2.828663 12 H 4.907745 4.739467 5.549032 3.775958 3.905253 13 H 4.713560 4.676987 4.914512 2.655374 3.027956 14 H 2.091975 3.775958 3.905253 4.739467 5.549032 15 H 2.098362 2.655374 3.027956 4.676987 4.914512 16 H 1.075568 2.995660 2.828663 2.470070 3.676162 11 12 13 14 15 11 H 0.000000 12 H 2.415918 0.000000 13 H 3.045010 1.819193 0.000000 14 H 4.561273 6.403823 6.507343 0.000000 15 H 4.255613 6.507343 6.604907 1.819193 0.000000 16 H 3.160701 4.561273 4.255613 2.415918 3.045010 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261577 -0.725318 0.915746 2 6 0 0.261577 0.725318 0.915746 3 6 0 -0.261577 1.527884 -0.263818 4 6 0 0.257460 2.662107 -0.688577 5 6 0 -0.257460 -2.662107 -0.688577 6 6 0 0.261577 -1.527884 -0.263818 7 1 0 -1.345792 -0.707603 0.888276 8 1 0 0.022159 -1.213774 1.841629 9 1 0 1.345792 0.707603 0.888276 10 1 0 -0.022159 1.213774 1.841629 11 1 0 -1.119920 1.115028 -0.763463 12 1 0 -0.157359 3.198043 -1.519234 13 1 0 1.120163 3.106676 -0.227317 14 1 0 0.157359 -3.198043 -1.519234 15 1 0 -1.120163 -3.106676 -0.227317 16 1 0 1.119920 -1.115028 -0.763463 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4040085 1.6906627 1.5137851 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3995809566 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.687085496 A.U. after 13 cycles Convg = 0.2023D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001174519 0.000858299 0.002109634 2 6 -0.000253667 -0.002549512 -0.000048681 3 6 -0.001548856 -0.001189681 0.000016011 4 6 0.001852966 -0.000063070 -0.001301915 5 6 -0.002054416 0.000433048 0.000851050 6 6 0.001692090 0.000926621 0.000304560 7 1 0.000884054 0.000900910 -0.000680289 8 1 -0.001456141 -0.001075250 -0.001017875 9 1 -0.001372877 -0.000003150 -0.000413742 10 1 0.001081072 0.001764093 0.000178435 11 1 -0.000111496 0.000997837 0.000741355 12 1 0.000623616 0.000263932 0.000996736 13 1 -0.000085339 -0.000103626 -0.000975779 14 1 -0.000118466 -0.001191677 0.000133836 15 1 -0.000357826 0.000917533 -0.000016068 16 1 0.000050769 -0.000886306 -0.000877269 ------------------------------------------------------------------- Cartesian Forces: Max 0.002549512 RMS 0.001038071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002613648 RMS 0.000725773 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 Update second derivatives using D2CorX and points 5 7 DE= -7.73D-04 DEPred=-3.55D-03 R= 2.18D-01 Trust test= 2.18D-01 RLast= 4.28D-01 DXMaxT set to 4.24D-01 Use linear search instead of GDIIS. Eigenvalues --- -5.52937 0.00000 0.00593 0.00806 0.01690 Eigenvalues --- 0.01693 0.02922 0.02922 0.02928 0.02938 Eigenvalues --- 0.04225 0.04258 0.05525 0.05669 0.09379 Eigenvalues --- 0.09389 0.12841 0.13505 0.15345 0.16000 Eigenvalues --- 0.16000 0.16000 0.16185 0.16369 0.21946 Eigenvalues --- 0.22000 0.23524 0.26281 0.31207 0.32284 Eigenvalues --- 0.32284 0.32368 0.32694 0.32896 0.33349 Eigenvalues --- 0.33682 0.33682 0.33682 0.33682 0.38105 Eigenvalues --- 0.52998 0.578831000.000001000.000001000.00000 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=-5.52937032D+00 EMin=-5.52936742D+00 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of -1.00D+00 in eigenvector direction. Step.Grad= -4.00D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.424 Iteration 1 RMS(Cart)= 0.19850719 RMS(Int)= 0.00766962 Iteration 2 RMS(Cart)= 0.01387710 RMS(Int)= 0.00032894 Iteration 3 RMS(Cart)= 0.00006538 RMS(Int)= 0.00032199 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00032199 ClnCor: largest displacement from symmetrization is 9.90D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91413 -0.00048 0.00000 -0.06723 -0.06723 2.84689 R2 2.87162 -0.00050 0.00000 -0.03229 -0.03229 2.83933 R3 2.04980 0.00085 0.00000 0.07588 0.07588 2.12568 R4 2.04960 0.00088 0.00000 0.10143 0.10143 2.15102 R5 2.87162 -0.00050 0.00000 -0.03229 -0.03229 2.83933 R6 2.04980 0.00085 0.00000 0.07588 0.07588 2.12568 R7 2.04960 0.00088 0.00000 0.10143 0.10143 2.15102 R8 2.49005 -0.00261 0.00000 -0.14521 -0.14521 2.34485 R9 2.03253 0.00045 0.00000 0.06057 0.06057 2.09310 R10 2.02588 0.00102 0.00000 0.12985 0.12985 2.15573 R11 2.03061 0.00048 0.00000 0.06410 0.06410 2.09470 R12 2.49005 -0.00261 0.00000 -0.14521 -0.14521 2.34485 R13 2.02588 0.00102 0.00000 0.12985 0.12985 2.15573 R14 2.03061 0.00048 0.00000 0.06410 0.06410 2.09470 R15 2.03253 0.00045 0.00000 0.06057 0.06057 2.09310 A1 1.96062 -0.00078 0.00000 -0.10710 -0.10654 1.85408 A2 1.90047 0.00077 0.00000 0.03759 0.03799 1.93846 A3 1.91229 -0.00056 0.00000 0.02024 0.02033 1.93262 A4 1.91037 0.00008 0.00000 0.03384 0.03426 1.94463 A5 1.91211 0.00041 0.00000 0.03621 0.03570 1.94781 A6 1.86550 0.00012 0.00000 -0.01638 -0.01753 1.84798 A7 1.96062 -0.00078 0.00000 -0.10710 -0.10654 1.85408 A8 1.90047 0.00077 0.00000 0.03759 0.03799 1.93846 A9 1.91229 -0.00056 0.00000 0.02024 0.02033 1.93262 A10 1.91037 0.00008 0.00000 0.03384 0.03426 1.94463 A11 1.91211 0.00041 0.00000 0.03621 0.03570 1.94781 A12 1.86550 0.00012 0.00000 -0.01638 -0.01753 1.84798 A13 2.17636 -0.00016 0.00000 0.05376 0.05375 2.23011 A14 2.01818 0.00061 0.00000 -0.05303 -0.05303 1.96515 A15 2.08864 -0.00046 0.00000 -0.00074 -0.00074 2.08790 A16 2.12665 -0.00027 0.00000 0.02064 0.02064 2.14729 A17 2.13411 -0.00073 0.00000 0.01338 0.01338 2.14750 A18 2.02242 0.00100 0.00000 -0.03402 -0.03402 1.98840 A19 2.12665 -0.00027 0.00000 0.02064 0.02064 2.14729 A20 2.13411 -0.00073 0.00000 0.01338 0.01338 2.14750 A21 2.02242 0.00100 0.00000 -0.03402 -0.03402 1.98840 A22 2.17636 -0.00016 0.00000 0.05376 0.05375 2.23011 A23 2.01818 0.00061 0.00000 -0.05303 -0.05303 1.96515 A24 2.08864 -0.00046 0.00000 -0.00074 -0.00074 2.08790 D1 1.14999 0.00002 0.00000 0.00188 0.00132 1.15131 D2 -0.96903 -0.00011 0.00000 0.00301 0.00303 -0.96601 D3 -3.00370 -0.00038 0.00000 -0.01004 -0.01033 -3.01404 D4 -0.96903 -0.00011 0.00000 0.00301 0.00303 -0.96601 D5 -3.08806 -0.00023 0.00000 0.00415 0.00473 -3.08332 D6 1.16046 -0.00050 0.00000 -0.00891 -0.00863 1.15183 D7 -3.00370 -0.00038 0.00000 -0.01004 -0.01033 -3.01404 D8 1.16046 -0.00050 0.00000 -0.00891 -0.00863 1.15183 D9 -0.87421 -0.00078 0.00000 -0.02196 -0.02199 -0.89620 D10 -2.84384 0.00003 0.00000 -0.00096 -0.00100 -2.84485 D11 0.30191 0.00017 0.00000 0.00266 0.00258 0.30449 D12 -0.73049 0.00055 0.00000 -0.00060 -0.00100 -0.73149 D13 2.41526 0.00069 0.00000 0.00301 0.00259 2.41784 D14 1.30975 0.00098 0.00000 0.02003 0.02052 1.33027 D15 -1.82769 0.00112 0.00000 0.02364 0.02410 -1.80358 D16 -2.84384 0.00003 0.00000 -0.00096 -0.00100 -2.84485 D17 0.30191 0.00017 0.00000 0.00266 0.00258 0.30449 D18 -0.73049 0.00055 0.00000 -0.00060 -0.00100 -0.73149 D19 2.41526 0.00069 0.00000 0.00301 0.00259 2.41784 D20 1.30975 0.00098 0.00000 0.02003 0.02052 1.33027 D21 -1.82769 0.00112 0.00000 0.02364 0.02410 -1.80358 D22 -3.12700 0.00019 0.00000 0.00430 0.00432 -3.12268 D23 0.01557 0.00019 0.00000 0.00149 0.00151 0.01708 D24 0.01027 0.00004 0.00000 0.00044 0.00042 0.01069 D25 -3.13033 0.00004 0.00000 -0.00237 -0.00240 -3.13273 D26 -3.12700 0.00019 0.00000 0.00430 0.00432 -3.12268 D27 0.01027 0.00004 0.00000 0.00044 0.00042 0.01069 D28 0.01557 0.00019 0.00000 0.00149 0.00151 0.01708 D29 -3.13033 0.00004 0.00000 -0.00237 -0.00240 -3.13273 Item Value Threshold Converged? Maximum Force 0.002614 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.650201 0.001800 NO RMS Displacement 0.204475 0.001200 NO Predicted change in Energy=-4.992537D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387422 0.640712 -0.969824 2 6 0 -1.018381 0.518091 -0.442321 3 6 0 -0.897028 0.383574 1.049226 4 6 0 -1.754459 -0.024680 1.847863 5 6 0 2.271735 -0.925336 -0.690151 6 6 0 1.056220 -0.675942 -0.692939 7 1 0 0.932576 1.490643 -0.474105 8 1 0 0.380767 0.881590 -2.082298 9 1 0 -1.543569 -0.368508 -0.893356 10 1 0 -1.638211 1.427801 -0.731982 11 1 0 0.092636 0.707569 1.426612 12 1 0 -1.580489 -0.076860 2.974077 13 1 0 -2.759186 -0.370024 1.531694 14 1 0 2.692596 -1.965607 -0.485077 15 1 0 3.046642 -0.157910 -0.888340 16 1 0 0.330730 -1.485112 -0.479079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506511 0.000000 3 C 2.406760 1.502509 0.000000 4 C 3.601355 2.466041 1.240839 0.000000 5 C 2.466041 3.601355 3.844442 4.843855 0.000000 6 C 1.502509 2.406760 2.823631 3.844442 1.240839 7 H 1.124861 2.180161 2.625564 3.861075 2.770735 8 H 1.138273 2.186154 3.418658 4.563626 2.962907 9 H 2.180161 1.124861 2.181116 2.770735 3.861075 10 H 2.186154 1.138273 2.193733 2.962907 4.563626 11 H 2.415424 2.182469 1.107623 2.031108 3.448991 12 H 4.465640 3.513077 2.093841 1.140765 5.383875 13 H 4.144915 2.777749 2.065991 1.108469 5.527670 14 H 3.513077 4.465640 4.556110 5.383875 1.140765 15 H 2.777749 4.144915 4.427178 5.527670 1.108469 16 H 2.182469 2.415424 2.708338 3.448991 2.031108 6 7 8 9 10 6 C 0.000000 7 H 2.181116 0.000000 8 H 2.193733 1.806025 0.000000 9 H 2.625564 3.124662 2.584454 0.000000 10 H 3.418658 2.584454 2.489573 1.806025 0.000000 11 H 2.708338 2.220682 3.525018 3.036011 2.859038 12 H 4.556110 4.545604 5.507457 3.878589 4.000276 13 H 4.427178 4.595043 4.948412 2.712673 3.100482 14 H 2.093841 3.878589 4.000276 4.545604 5.507457 15 H 2.065991 2.712673 3.100482 4.595043 4.948412 16 H 1.107623 3.036011 2.859038 2.220682 3.525018 11 12 13 14 15 11 H 0.000000 12 H 2.410254 0.000000 13 H 3.050433 1.885667 0.000000 14 H 4.190492 5.813121 6.027867 0.000000 15 H 3.851521 6.027867 6.293584 1.885667 0.000000 16 H 2.914824 4.190492 3.851521 2.410254 3.050433 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348278 -0.667904 0.981470 2 6 0 0.348278 0.667904 0.981470 3 6 0 -0.153897 1.403402 -0.228652 4 6 0 0.348278 2.396755 -0.777061 5 6 0 -0.348278 -2.396755 -0.777061 6 6 0 0.153897 -1.403402 -0.228652 7 1 0 -1.465571 -0.541275 0.950893 8 1 0 -0.125607 -1.238433 1.940939 9 1 0 1.465571 0.541275 0.950893 10 1 0 0.125607 1.238433 1.940939 11 1 0 -1.088874 0.968712 -0.633237 12 1 0 -0.114133 2.904319 -1.688049 13 1 0 1.285738 2.872138 -0.425090 14 1 0 0.114133 -2.904319 -1.688049 15 1 0 -1.285738 -2.872138 -0.425090 16 1 0 1.088874 -0.968712 -0.633237 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3873350 2.0091005 1.7217510 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3623229129 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.650968851 A.U. after 12 cycles Convg = 0.4901D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016722491 0.024020796 -0.036314264 2 6 -0.039887572 0.018523608 -0.015531376 3 6 0.094689852 0.047844580 -0.056388266 4 6 -0.101581439 -0.050938712 0.111657883 5 6 0.153141938 -0.043756001 0.003739382 6 6 -0.120138930 -0.001105445 -0.000569173 7 1 -0.012991484 -0.019245671 -0.010490347 8 1 0.001535422 -0.010058258 0.029300741 9 1 0.012751930 0.019685630 0.009954202 10 1 0.016709157 -0.023449275 0.011532348 11 1 -0.019353007 -0.005200678 -0.004703831 12 1 -0.005406993 0.001875735 -0.040218326 13 1 0.019174283 0.006501177 0.006110340 14 1 -0.015668163 0.036830365 -0.006949863 15 1 -0.014716867 -0.014687555 0.003865779 16 1 0.015019383 0.013159703 -0.004995229 ------------------------------------------------------------------- Cartesian Forces: Max 0.153141938 RMS 0.043838631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.124597043 RMS 0.025381535 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 8 7 DE= 3.61D-02 DEPred=-4.99D-01 R=-7.23D-02 Trust test=-7.23D-02 RLast= 4.24D-01 DXMaxT set to 2.12D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00592 0.00806 0.01714 0.01717 Eigenvalues --- 0.02922 0.02922 0.02928 0.02938 0.04756 Eigenvalues --- 0.04770 0.05580 0.05732 0.08522 0.08556 Eigenvalues --- 0.12212 0.12981 0.14707 0.16000 0.16000 Eigenvalues --- 0.16000 0.16141 0.16273 0.21754 0.21958 Eigenvalues --- 0.22000 0.25618 0.31091 0.31880 0.32284 Eigenvalues --- 0.32284 0.32377 0.32694 0.33314 0.33526 Eigenvalues --- 0.33682 0.33682 0.33682 0.33685 0.38142 Eigenvalues --- 0.57883 0.822421000.000001000.000001000.00000 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=-2.17509208D-03 EMin= 3.49214610D-07 Quartic linear search produced a step of -0.97616. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.223 Iteration 1 RMS(Cart)= 0.18261880 RMS(Int)= 0.00681085 Iteration 2 RMS(Cart)= 0.01080063 RMS(Int)= 0.00006265 Iteration 3 RMS(Cart)= 0.00006355 RMS(Int)= 0.00003221 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003221 ClnCor: largest displacement from symmetrization is 4.01D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84689 0.02801 0.06563 0.00099 0.06661 2.91351 R2 2.83933 0.01532 0.03152 -0.00154 0.02998 2.86931 R3 2.12568 -0.02546 -0.07407 -0.00004 -0.07411 2.05157 R4 2.15102 -0.03077 -0.09901 0.00014 -0.09887 2.05215 R5 2.83933 0.01532 0.03152 -0.00154 0.02998 2.86931 R6 2.12568 -0.02546 -0.07407 -0.00004 -0.07411 2.05157 R7 2.15102 -0.03077 -0.09901 0.00014 -0.09887 2.05215 R8 2.34485 0.12460 0.14175 -0.00136 0.14038 2.48523 R9 2.09310 -0.02042 -0.05913 -0.00028 -0.05941 2.03369 R10 2.15573 -0.04062 -0.12676 -0.00010 -0.12686 2.02888 R11 2.09470 -0.02115 -0.06257 -0.00033 -0.06290 2.03180 R12 2.34485 0.12460 0.14175 -0.00136 0.14038 2.48523 R13 2.15573 -0.04062 -0.12676 -0.00010 -0.12686 2.02888 R14 2.09470 -0.02115 -0.06257 -0.00033 -0.06290 2.03180 R15 2.09310 -0.02042 -0.05913 -0.00028 -0.05941 2.03369 A1 1.85408 0.03253 0.10400 0.00182 0.10584 1.95993 A2 1.93846 -0.01092 -0.03708 0.00112 -0.03598 1.90248 A3 1.93262 -0.00664 -0.01984 -0.00242 -0.02223 1.91039 A4 1.94463 -0.00935 -0.03345 -0.00110 -0.03462 1.91001 A5 1.94781 -0.01248 -0.03485 -0.00040 -0.03515 1.91266 A6 1.84798 0.00560 0.01711 0.00090 0.01799 1.86596 A7 1.85408 0.03253 0.10400 0.00182 0.10584 1.95993 A8 1.93846 -0.01092 -0.03708 0.00112 -0.03598 1.90248 A9 1.93262 -0.00664 -0.01984 -0.00242 -0.02223 1.91039 A10 1.94463 -0.00935 -0.03345 -0.00110 -0.03462 1.91001 A11 1.94781 -0.01248 -0.03485 -0.00040 -0.03515 1.91266 A12 1.84798 0.00560 0.01711 0.00090 0.01799 1.86596 A13 2.23011 -0.00555 -0.05247 -0.00239 -0.05487 2.17525 A14 1.96515 0.00513 0.05177 0.00294 0.05470 2.01985 A15 2.08790 0.00042 0.00072 -0.00055 0.00017 2.08807 A16 2.14729 -0.00114 -0.02015 -0.00133 -0.02148 2.12581 A17 2.14750 0.00066 -0.01306 -0.00267 -0.01574 2.13176 A18 1.98840 0.00048 0.03321 0.00401 0.03722 2.02562 A19 2.14729 -0.00114 -0.02015 -0.00133 -0.02148 2.12581 A20 2.14750 0.00066 -0.01306 -0.00267 -0.01574 2.13176 A21 1.98840 0.00048 0.03321 0.00401 0.03722 2.02562 A22 2.23011 -0.00555 -0.05247 -0.00239 -0.05487 2.17525 A23 1.96515 0.00513 0.05177 0.00294 0.05470 2.01985 A24 2.08790 0.00042 0.00072 -0.00055 0.00017 2.08807 D1 1.15131 0.00065 -0.00129 -0.00420 -0.00538 1.14593 D2 -0.96601 -0.00213 -0.00295 -0.00465 -0.00757 -0.97358 D3 -3.01404 0.00192 0.01009 -0.00494 0.00516 -3.00887 D4 -0.96601 -0.00213 -0.00295 -0.00465 -0.00757 -0.97358 D5 -3.08332 -0.00491 -0.00462 -0.00510 -0.00976 -3.09308 D6 1.15183 -0.00086 0.00842 -0.00539 0.00298 1.15481 D7 -3.01404 0.00192 0.01009 -0.00494 0.00516 -3.00887 D8 1.15183 -0.00086 0.00842 -0.00539 0.00298 1.15481 D9 -0.89620 0.00319 0.02147 -0.00569 0.01571 -0.88049 D10 -2.84485 0.00196 0.00098 0.05882 0.05982 -2.78503 D11 0.30449 0.00197 -0.00252 0.06049 0.05801 0.36249 D12 -0.73149 0.00388 0.00097 0.06071 0.06165 -0.66984 D13 2.41784 0.00388 -0.00252 0.06237 0.05984 2.47768 D14 1.33027 -0.00341 -0.02003 0.06085 0.04080 1.37107 D15 -1.80358 -0.00341 -0.02353 0.06252 0.03899 -1.76459 D16 -2.84485 0.00196 0.00098 0.05882 0.05982 -2.78503 D17 0.30449 0.00197 -0.00252 0.06049 0.05801 0.36249 D18 -0.73149 0.00388 0.00097 0.06071 0.06165 -0.66984 D19 2.41784 0.00388 -0.00252 0.06237 0.05984 2.47768 D20 1.33027 -0.00341 -0.02003 0.06085 0.04080 1.37107 D21 -1.80358 -0.00341 -0.02353 0.06252 0.03899 -1.76459 D22 -3.12268 -0.00025 -0.00422 0.00287 -0.00137 -3.12404 D23 0.01708 0.00006 -0.00147 0.00345 0.00197 0.01905 D24 0.01069 -0.00024 -0.00041 0.00111 0.00071 0.01141 D25 -3.13273 0.00007 0.00234 0.00170 0.00405 -3.12869 D26 -3.12268 -0.00025 -0.00422 0.00287 -0.00137 -3.12404 D27 0.01069 -0.00024 -0.00041 0.00111 0.00071 0.01141 D28 0.01708 0.00006 -0.00147 0.00345 0.00197 0.01905 D29 -3.13273 0.00007 0.00234 0.00170 0.00405 -3.12869 Item Value Threshold Converged? Maximum Force 0.124597 0.000450 NO RMS Force 0.025382 0.000300 NO Maximum Displacement 0.572454 0.001800 NO RMS Displacement 0.181255 0.001200 NO Predicted change in Energy=-1.667482D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.408188 0.545656 -0.976122 2 6 0 -1.000509 0.542187 -0.349551 3 6 0 -0.957103 0.442583 1.164932 4 6 0 -1.958979 0.041574 1.916594 5 6 0 2.439510 -0.924104 -0.841122 6 6 0 1.135590 -0.770387 -0.765462 7 1 0 0.987693 1.352768 -0.538665 8 1 0 0.330674 0.752656 -2.039340 9 1 0 -1.563759 -0.294779 -0.750627 10 1 0 -1.527823 1.445998 -0.639992 11 1 0 -0.028876 0.732700 1.625795 12 1 0 -1.883419 0.003577 2.986893 13 1 0 -2.899683 -0.268333 1.498199 14 1 0 2.905573 -1.880838 -0.699217 15 1 0 3.101396 -0.102127 -1.046747 16 1 0 0.511530 -1.619130 -0.545569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541762 0.000000 3 C 2.541408 1.518375 0.000000 4 C 3.771655 2.510914 1.315127 0.000000 5 C 2.510914 3.771655 4.174813 5.280552 0.000000 6 C 1.518375 2.541408 3.094686 4.174813 1.315127 7 H 1.085645 2.155401 2.740969 4.053443 2.717241 8 H 1.085951 2.161419 3.467257 4.625750 2.948633 9 H 2.155401 1.085645 2.140350 2.717241 4.053443 10 H 2.161419 1.085951 2.142502 2.948633 4.625750 11 H 2.644991 2.209606 1.076182 2.070632 3.863108 12 H 4.609858 3.493062 2.090533 1.073635 5.848247 13 H 4.210327 2.770917 2.095253 1.075184 5.865956 14 H 3.493062 4.609858 4.877868 5.848247 1.073635 15 H 2.770917 4.210327 4.653992 5.865956 1.075184 16 H 2.209606 2.644991 3.055055 3.863108 2.070632 6 7 8 9 10 6 C 0.000000 7 H 2.140350 0.000000 8 H 2.142502 1.744659 0.000000 9 H 2.740969 3.044544 2.519281 0.000000 10 H 3.467257 2.519281 2.427531 1.744659 0.000000 11 H 3.055055 2.470381 3.682783 3.009811 2.808813 12 H 4.877868 4.742695 5.543135 3.763010 3.919352 13 H 4.653992 4.678512 4.898143 2.615838 3.064766 14 H 2.090533 3.763010 3.919352 4.742695 5.543135 15 H 2.095253 2.615838 3.064766 4.678512 4.898143 16 H 1.076182 3.009811 2.808813 2.470381 3.682783 11 12 13 14 15 11 H 0.000000 12 H 2.413201 0.000000 13 H 3.043006 1.822892 0.000000 14 H 4.565879 6.330313 6.413252 0.000000 15 H 4.199764 6.413252 6.520531 1.822892 0.000000 16 H 3.246224 4.565879 4.199764 2.413201 3.043006 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260869 -0.725400 0.929351 2 6 0 0.260869 0.725400 0.929351 3 6 0 -0.260869 1.525194 -0.251149 4 6 0 0.294739 2.623773 -0.713731 5 6 0 -0.294739 -2.623773 -0.713731 6 6 0 0.260869 -1.525194 -0.251149 7 1 0 -1.346130 -0.710806 0.904456 8 1 0 0.027335 -1.213458 1.855649 9 1 0 1.346130 0.710806 0.904456 10 1 0 -0.027335 1.213458 1.855649 11 1 0 -1.152507 1.142900 -0.716984 12 1 0 -0.122499 3.162785 -1.543231 13 1 0 1.191913 3.034580 -0.286719 14 1 0 0.122499 -3.162785 -1.543231 15 1 0 -1.191913 -3.034580 -0.286719 16 1 0 1.152507 -1.142900 -0.716984 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1201017 1.7213246 1.5338822 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7151778496 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.687598338 A.U. after 12 cycles Convg = 0.2586D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001232021 0.001178434 0.001419388 2 6 -0.000753563 -0.002057158 -0.000348554 3 6 0.001104528 -0.000089060 -0.001378525 4 6 -0.000776159 -0.001210893 0.001388800 5 6 0.001747373 -0.000572814 0.000784869 6 6 -0.001491900 0.000800497 0.000511550 7 1 0.000402549 0.000421088 -0.001010008 8 1 -0.001262509 -0.001294707 -0.000227807 9 1 -0.000963471 0.000609086 -0.000245388 10 1 0.001391577 0.001057664 0.000516673 11 1 -0.000423493 0.001056113 0.000239915 12 1 0.000183277 0.000169316 -0.000194272 13 1 0.000172481 -0.000015345 -0.000343798 14 1 -0.000303183 0.000050901 -0.000074089 15 1 -0.000293731 0.000238030 0.000072429 16 1 0.000034203 -0.000341154 -0.001111182 ------------------------------------------------------------------- Cartesian Forces: Max 0.002057158 RMS 0.000873903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001128777 RMS 0.000440093 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 Update second derivatives using D2CorX and points 8 7 9 DE= -5.13D-04 DEPred=-1.67D-03 R= 3.08D-01 Trust test= 3.08D-01 RLast= 2.13D-01 DXMaxT set to 2.12D-01 Use linear search instead of GDIIS. Linear search step of 0.426 exceeds DXMaxT= 0.212 scaled by 0.996 Quartic linear search produced a step of 1.99243. Iteration 1 RMS(Cart)= 0.08816306 RMS(Int)= 0.00268318 Iteration 2 RMS(Cart)= 0.00400116 RMS(Int)= 0.00000569 Iteration 3 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000330 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000330 ClnCor: largest displacement from symmetrization is 6.53D-14 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91351 -0.00009 -0.00123 0.00000 -0.00123 2.91228 R2 2.86931 -0.00027 -0.00460 0.00000 -0.00460 2.86472 R3 2.05157 0.00012 0.00353 0.00000 0.00353 2.05510 R4 2.05215 0.00007 0.00509 0.00000 0.00509 2.05724 R5 2.86931 -0.00027 -0.00460 0.00000 -0.00460 2.86472 R6 2.05157 0.00012 0.00353 0.00000 0.00353 2.05510 R7 2.05215 0.00007 0.00509 0.00000 0.00509 2.05724 R8 2.48523 0.00113 -0.00961 0.00000 -0.00961 2.47562 R9 2.03369 0.00002 0.00231 0.00000 0.00231 2.03600 R10 2.02888 -0.00019 0.00596 0.00000 0.00596 2.03484 R11 2.03180 -0.00001 0.00239 0.00000 0.00239 2.03419 R12 2.48523 0.00113 -0.00961 0.00000 -0.00961 2.47562 R13 2.02888 -0.00019 0.00596 0.00000 0.00596 2.03484 R14 2.03180 -0.00001 0.00239 0.00000 0.00239 2.03419 R15 2.03369 0.00002 0.00231 0.00000 0.00231 2.03600 A1 1.95993 -0.00054 -0.00139 0.00000 -0.00139 1.95854 A2 1.90248 0.00053 0.00401 0.00000 0.00401 1.90649 A3 1.91039 -0.00040 -0.00379 0.00000 -0.00379 1.90659 A4 1.91001 0.00012 -0.00071 0.00000 -0.00071 1.90930 A5 1.91266 0.00019 0.00110 0.00000 0.00109 1.91375 A6 1.86596 0.00013 0.00092 0.00000 0.00092 1.86689 A7 1.95993 -0.00054 -0.00139 0.00000 -0.00139 1.95854 A8 1.90248 0.00053 0.00401 0.00000 0.00401 1.90649 A9 1.91039 -0.00040 -0.00379 0.00000 -0.00379 1.90659 A10 1.91001 0.00012 -0.00071 0.00000 -0.00071 1.90930 A11 1.91266 0.00019 0.00110 0.00000 0.00109 1.91375 A12 1.86596 0.00013 0.00092 0.00000 0.00092 1.86689 A13 2.17525 0.00024 -0.00222 0.00000 -0.00222 2.17303 A14 2.01985 0.00005 0.00333 0.00000 0.00333 2.02318 A15 2.08807 -0.00029 -0.00113 0.00000 -0.00113 2.08694 A16 2.12581 -0.00007 -0.00168 0.00000 -0.00168 2.12413 A17 2.13176 -0.00034 -0.00469 0.00000 -0.00469 2.12707 A18 2.02562 0.00042 0.00637 0.00000 0.00637 2.03199 A19 2.12581 -0.00007 -0.00168 0.00000 -0.00168 2.12413 A20 2.13176 -0.00034 -0.00469 0.00000 -0.00469 2.12707 A21 2.02562 0.00042 0.00637 0.00000 0.00637 2.03199 A22 2.17525 0.00024 -0.00222 0.00000 -0.00222 2.17303 A23 2.01985 0.00005 0.00333 0.00000 0.00333 2.02318 A24 2.08807 -0.00029 -0.00113 0.00000 -0.00113 2.08694 D1 1.14593 0.00005 -0.00809 0.00000 -0.00809 1.13784 D2 -0.97358 -0.00012 -0.00905 0.00000 -0.00906 -0.98263 D3 -3.00887 -0.00036 -0.01030 0.00000 -0.01030 -3.01917 D4 -0.97358 -0.00012 -0.00905 0.00000 -0.00906 -0.98263 D5 -3.09308 -0.00029 -0.01002 0.00000 -0.01002 -3.10310 D6 1.15481 -0.00053 -0.01126 0.00000 -0.01126 1.14354 D7 -3.00887 -0.00036 -0.01030 0.00000 -0.01030 -3.01917 D8 1.15481 -0.00053 -0.01126 0.00000 -0.01126 1.14354 D9 -0.88049 -0.00076 -0.01251 0.00000 -0.01250 -0.89300 D10 -2.78503 0.00021 0.11718 0.00000 0.11718 -2.66785 D11 0.36249 0.00033 0.12071 0.00000 0.12071 0.48320 D12 -0.66984 0.00062 0.12085 0.00000 0.12085 -0.54899 D13 2.47768 0.00074 0.12438 0.00000 0.12438 2.60206 D14 1.37107 0.00096 0.12218 0.00000 0.12218 1.49325 D15 -1.76459 0.00107 0.12571 0.00000 0.12571 -1.63888 D16 -2.78503 0.00021 0.11718 0.00000 0.11718 -2.66785 D17 0.36249 0.00033 0.12071 0.00000 0.12071 0.48320 D18 -0.66984 0.00062 0.12085 0.00000 0.12085 -0.54899 D19 2.47768 0.00074 0.12438 0.00000 0.12438 2.60206 D20 1.37107 0.00096 0.12218 0.00000 0.12218 1.49325 D21 -1.76459 0.00107 0.12571 0.00000 0.12571 -1.63888 D22 -3.12404 0.00014 0.00590 0.00000 0.00589 -3.11815 D23 0.01905 0.00014 0.00693 0.00000 0.00693 0.02598 D24 0.01141 0.00001 0.00225 0.00000 0.00226 0.01366 D25 -3.12869 0.00002 0.00329 0.00000 0.00329 -3.12540 D26 -3.12404 0.00014 0.00590 0.00000 0.00589 -3.11815 D27 0.01141 0.00001 0.00225 0.00000 0.00226 0.01366 D28 0.01905 0.00014 0.00693 0.00000 0.00693 0.02598 D29 -3.12869 0.00002 0.00329 0.00000 0.00329 -3.12540 Item Value Threshold Converged? Maximum Force 0.001129 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.332164 0.001800 NO RMS Displacement 0.089069 0.001200 NO Predicted change in Energy=-9.658585D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393117 0.545646 -1.008473 2 6 0 -1.004082 0.576437 -0.358925 3 6 0 -0.935621 0.483832 1.152636 4 6 0 -1.884925 -0.007870 1.909775 5 6 0 2.397346 -0.933229 -0.762929 6 6 0 1.096672 -0.779613 -0.792190 7 1 0 0.998799 1.347989 -0.593652 8 1 0 0.297038 0.739262 -2.075445 9 1 0 -1.596861 -0.249602 -0.744868 10 1 0 -1.513339 1.494567 -0.646752 11 1 0 -0.035980 0.864033 1.607494 12 1 0 -1.797410 -0.032344 2.982724 13 1 0 -2.792324 -0.410816 1.493845 14 1 0 2.849973 -1.900766 -0.626989 15 1 0 3.070629 -0.100310 -0.870974 16 1 0 0.456971 -1.637213 -0.665278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541111 0.000000 3 C 2.537668 1.515942 0.000000 4 C 3.743264 2.502858 1.310041 0.000000 5 C 2.502858 3.743264 4.097087 5.132005 0.000000 6 C 1.515942 2.537668 3.083644 4.097087 1.310041 7 H 1.087512 2.159148 2.745591 4.052328 2.681146 8 H 1.088645 2.160062 3.464853 4.604471 2.988515 9 H 2.159148 1.087512 2.139086 2.681146 4.052328 10 H 2.160062 1.088645 2.143161 2.988515 4.604471 11 H 2.669977 2.210596 1.077405 2.066443 3.843193 12 H 4.589350 3.488066 2.087664 1.076791 5.695392 13 H 4.162144 2.757759 2.089058 1.076447 5.683187 14 H 3.488066 4.589350 4.814987 5.695392 1.076791 15 H 2.757759 4.162144 4.526175 5.683187 1.076447 16 H 2.210596 2.669977 3.121372 3.843193 2.066443 6 7 8 9 10 6 C 0.000000 7 H 2.139086 0.000000 8 H 2.143161 1.748922 0.000000 9 H 2.745591 3.051658 2.516971 0.000000 10 H 3.464853 2.516971 2.426750 1.748922 0.000000 11 H 3.121372 2.479924 3.700069 3.034821 2.767993 12 H 4.814987 4.744952 5.528758 3.739300 3.947816 13 H 4.526175 4.671579 4.858670 2.543021 3.138222 14 H 2.087664 3.739300 3.947816 4.744952 5.528758 15 H 2.089058 2.543021 3.138222 4.671579 4.858670 16 H 1.077405 3.034821 2.767993 2.479924 3.700069 11 12 13 14 15 11 H 0.000000 12 H 2.407776 0.000000 13 H 3.039011 1.830262 0.000000 14 H 4.578838 6.174075 6.209139 0.000000 15 H 4.089472 6.209139 6.329534 1.830262 0.000000 16 H 3.415366 4.578838 4.089472 2.407776 3.039011 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259452 -0.725562 0.956509 2 6 0 0.259452 0.725562 0.956509 3 6 0 -0.259452 1.519836 -0.225839 4 6 0 0.360944 2.540490 -0.763966 5 6 0 -0.360944 -2.540490 -0.763966 6 6 0 0.259452 -1.519836 -0.225839 7 1 0 -1.346752 -0.717225 0.936748 8 1 0 0.037675 -1.212790 1.883586 9 1 0 1.346752 0.717225 0.936748 10 1 0 -0.037675 1.212790 1.883586 11 1 0 -1.209870 1.205154 -0.623940 12 1 0 -0.059872 3.086457 -1.591198 13 1 0 1.318503 2.877030 -0.405415 14 1 0 0.059872 -3.086457 -1.591198 15 1 0 -1.318503 -2.877030 -0.405415 16 1 0 1.209870 -1.205154 -0.623940 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5819626 1.7904510 1.5780175 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.3971317926 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.688524281 A.U. after 12 cycles Convg = 0.2935D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001423743 0.001702554 -0.000076460 2 6 -0.001823282 -0.000968772 -0.000817744 3 6 0.006015553 0.003018630 -0.004448250 4 6 -0.005703578 -0.004216450 0.006875668 5 6 0.009418885 -0.002606989 0.001439540 6 6 -0.008037279 0.000694421 -0.000076564 7 1 -0.000598686 -0.000529521 -0.001517634 8 1 -0.000780525 -0.001672110 0.001339883 9 1 -0.000045689 0.001712965 0.000075461 10 1 0.001908040 -0.000398656 0.001183602 11 1 -0.001004620 0.001026062 -0.000760910 12 1 -0.000648904 -0.000225930 -0.002519925 13 1 0.000640074 0.000312162 0.000921432 14 1 -0.000603228 0.002525564 -0.000282464 15 1 -0.000186226 -0.001145688 0.000094323 16 1 0.000025722 0.000771758 -0.001429957 ------------------------------------------------------------------- Cartesian Forces: Max 0.009418885 RMS 0.002788095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008739574 RMS 0.001683641 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 Use linear search instead of GDIIS. Linear search step of 0.762 exceeds DXMaxT= 0.212 scaled by 0.556 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.08996434 RMS(Int)= 0.00271228 Iteration 2 RMS(Cart)= 0.00403461 RMS(Int)= 0.00000665 Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.00000440 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000440 ClnCor: largest displacement from symmetrization is 1.80D-14 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91228 0.00082 -0.00123 0.00000 -0.00123 2.91105 R2 2.86472 0.00004 -0.00460 0.00000 -0.00460 2.86012 R3 2.05510 -0.00130 0.00353 0.00000 0.00353 2.05863 R4 2.05724 -0.00154 0.00509 0.00000 0.00509 2.06233 R5 2.86472 0.00004 -0.00460 0.00000 -0.00460 2.86012 R6 2.05510 -0.00130 0.00353 0.00000 0.00353 2.05863 R7 2.05724 -0.00154 0.00509 0.00000 0.00509 2.06233 R8 2.47562 0.00874 -0.00961 0.00000 -0.00961 2.46601 R9 2.03600 -0.00080 0.00231 0.00000 0.00231 2.03831 R10 2.03484 -0.00256 0.00596 0.00000 0.00596 2.04080 R11 2.03419 -0.00101 0.00239 0.00000 0.00239 2.03657 R12 2.47562 0.00874 -0.00961 0.00000 -0.00961 2.46601 R13 2.03484 -0.00256 0.00596 0.00000 0.00596 2.04080 R14 2.03419 -0.00101 0.00239 0.00000 0.00239 2.03657 R15 2.03600 -0.00080 0.00231 0.00000 0.00231 2.03831 A1 1.95854 -0.00007 -0.00139 0.00000 -0.00139 1.95714 A2 1.90649 0.00007 0.00401 0.00000 0.00401 1.91050 A3 1.90659 -0.00009 -0.00379 0.00000 -0.00379 1.90280 A4 1.90930 0.00020 -0.00071 0.00000 -0.00071 1.90859 A5 1.91375 -0.00026 0.00109 0.00000 0.00107 1.91483 A6 1.86689 0.00016 0.00092 0.00000 0.00093 1.86782 A7 1.95854 -0.00007 -0.00139 0.00000 -0.00139 1.95714 A8 1.90649 0.00007 0.00401 0.00000 0.00401 1.91050 A9 1.90659 -0.00009 -0.00379 0.00000 -0.00379 1.90280 A10 1.90930 0.00020 -0.00071 0.00000 -0.00071 1.90859 A11 1.91375 -0.00026 0.00109 0.00000 0.00107 1.91483 A12 1.86689 0.00016 0.00092 0.00000 0.00093 1.86782 A13 2.17303 0.00107 -0.00222 0.00000 -0.00222 2.17081 A14 2.02318 -0.00112 0.00333 0.00000 0.00333 2.02651 A15 2.08694 0.00005 -0.00113 0.00000 -0.00114 2.08580 A16 2.12413 0.00032 -0.00168 0.00000 -0.00168 2.12245 A17 2.12707 0.00042 -0.00469 0.00000 -0.00469 2.12237 A18 2.03199 -0.00074 0.00637 0.00000 0.00637 2.03836 A19 2.12413 0.00032 -0.00168 0.00000 -0.00168 2.12245 A20 2.12707 0.00042 -0.00469 0.00000 -0.00469 2.12237 A21 2.03199 -0.00074 0.00637 0.00000 0.00637 2.03836 A22 2.17303 0.00107 -0.00222 0.00000 -0.00222 2.17081 A23 2.02318 -0.00112 0.00333 0.00000 0.00333 2.02651 A24 2.08694 0.00005 -0.00113 0.00000 -0.00114 2.08580 D1 1.13784 0.00015 -0.00809 0.00000 -0.00810 1.12973 D2 -0.98263 -0.00011 -0.00906 0.00000 -0.00906 -0.99170 D3 -3.01917 -0.00029 -0.01030 0.00000 -0.01030 -3.02947 D4 -0.98263 -0.00011 -0.00906 0.00000 -0.00906 -0.99170 D5 -3.10310 -0.00037 -0.01002 0.00000 -0.01002 -3.11312 D6 1.14354 -0.00055 -0.01126 0.00000 -0.01126 1.13229 D7 -3.01917 -0.00029 -0.01030 0.00000 -0.01030 -3.02947 D8 1.14354 -0.00055 -0.01126 0.00000 -0.01126 1.13229 D9 -0.89300 -0.00073 -0.01250 0.00000 -0.01249 -0.90549 D10 -2.66785 0.00052 0.11718 0.00000 0.11718 -2.55067 D11 0.48320 0.00056 0.12071 0.00000 0.12071 0.60392 D12 -0.54899 0.00071 0.12085 0.00000 0.12085 -0.42814 D13 2.60206 0.00074 0.12438 0.00000 0.12438 2.72644 D14 1.49325 0.00087 0.12218 0.00000 0.12218 1.61543 D15 -1.63888 0.00090 0.12571 0.00000 0.12572 -1.51317 D16 -2.66785 0.00052 0.11718 0.00000 0.11718 -2.55067 D17 0.48320 0.00056 0.12071 0.00000 0.12071 0.60392 D18 -0.54899 0.00071 0.12085 0.00000 0.12085 -0.42814 D19 2.60206 0.00074 0.12438 0.00000 0.12438 2.72644 D20 1.49325 0.00087 0.12218 0.00000 0.12218 1.61543 D21 -1.63888 0.00090 0.12571 0.00000 0.12572 -1.51317 D22 -3.11815 -0.00004 0.00589 0.00000 0.00589 -3.11226 D23 0.02598 -0.00003 0.00693 0.00000 0.00692 0.03290 D24 0.01366 -0.00008 0.00226 0.00000 0.00226 0.01593 D25 -3.12540 -0.00007 0.00329 0.00000 0.00330 -3.12210 D26 -3.11815 -0.00004 0.00589 0.00000 0.00589 -3.11226 D27 0.01366 -0.00008 0.00226 0.00000 0.00226 0.01593 D28 0.02598 -0.00003 0.00693 0.00000 0.00692 0.03290 D29 -3.12540 -0.00007 0.00329 0.00000 0.00330 -3.12210 Item Value Threshold Converged? Maximum Force 0.008740 0.000450 NO RMS Force 0.001684 0.000300 NO Maximum Displacement 0.338328 0.001800 NO RMS Displacement 0.090838 0.001200 NO Predicted change in Energy=-7.371657D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377875 0.546281 -1.039874 2 6 0 -1.007319 0.609741 -0.368882 3 6 0 -0.914944 0.523015 1.139313 4 6 0 -1.803171 -0.056250 1.899847 5 6 0 2.347224 -0.942944 -0.682205 6 6 0 1.058705 -0.787044 -0.817562 7 1 0 1.008197 1.343397 -0.647388 8 1 0 0.263370 0.727217 -2.110002 9 1 0 -1.628095 -0.204907 -0.740004 10 1 0 -1.498620 1.541411 -0.654604 11 1 0 -0.053059 0.989616 1.589731 12 1 0 -1.705683 -0.068792 2.975311 13 1 0 -2.667658 -0.547967 1.484717 14 1 0 2.788532 -1.919942 -0.551792 15 1 0 3.021878 -0.102585 -0.691938 16 1 0 0.412767 -1.650247 -0.784670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540460 0.000000 3 C 2.533925 1.513509 0.000000 4 C 3.709712 2.494806 1.304955 0.000000 5 C 2.494806 3.709712 4.013565 4.967795 0.000000 6 C 1.513509 2.533925 3.072606 4.013565 1.304955 7 H 1.089379 2.162896 2.750236 4.043662 2.649823 8 H 1.091340 2.158691 3.462394 4.578569 3.028282 9 H 2.162896 1.089379 2.137823 2.649823 4.043662 10 H 2.158691 1.091340 2.143816 3.028282 4.578569 11 H 2.701309 2.211580 1.078628 2.062256 3.828556 12 H 4.565221 3.483066 2.084800 1.079946 5.528799 13 H 4.104413 2.744602 2.082862 1.077709 5.477280 14 H 3.483066 4.565221 4.748011 5.528799 1.079946 15 H 2.744602 4.104413 4.386733 5.477280 1.077709 16 H 2.211580 2.701309 3.191802 3.828556 2.062256 6 7 8 9 10 6 C 0.000000 7 H 2.137823 0.000000 8 H 2.143816 1.753192 0.000000 9 H 2.750236 3.058735 2.514635 0.000000 10 H 3.462394 2.514635 2.426047 1.753192 0.000000 11 H 3.191802 2.501225 3.722499 3.055370 2.726016 12 H 4.748011 4.741663 5.511008 3.718617 3.976420 13 H 4.386733 4.651347 4.810303 2.479468 3.210739 14 H 2.084800 3.718617 3.976420 4.741663 5.511008 15 H 2.082862 2.479468 3.210739 4.651347 4.810303 16 H 1.078628 3.055370 2.726016 2.501225 3.722499 11 12 13 14 15 11 H 0.000000 12 H 2.402338 0.000000 13 H 3.035015 1.837628 0.000000 14 H 4.596334 6.005429 5.983285 0.000000 15 H 3.981728 5.983285 6.107947 1.837628 0.000000 16 H 3.581013 4.596334 3.981728 2.402338 3.035015 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258027 -0.725725 0.983433 2 6 0 0.258027 0.725725 0.983433 3 6 0 -0.258027 1.514479 -0.200738 4 6 0 0.415788 2.448850 -0.813789 5 6 0 -0.415788 -2.448850 -0.813789 6 6 0 0.258027 -1.514479 -0.200738 7 1 0 -1.347306 -0.723693 0.968813 8 1 0 0.048052 -1.212071 1.911229 9 1 0 1.347306 0.723693 0.968813 10 1 0 -0.048052 1.212071 1.911229 11 1 0 -1.256517 1.275570 -0.531463 12 1 0 -0.006847 3.002707 -1.638960 13 1 0 1.422013 2.702708 -0.523058 14 1 0 0.006847 -3.002707 -1.638960 15 1 0 -1.422013 -2.702708 -0.523058 16 1 0 1.256517 -1.275570 -0.531463 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0885618 1.8712677 1.6276323 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 217.1555617472 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.689194596 A.U. after 12 cycles Convg = 0.2940D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001662526 0.002159703 -0.001762082 2 6 -0.002994350 0.000286292 -0.001218666 3 6 0.010272073 0.007335221 -0.007765601 4 6 -0.010092309 -0.008175824 0.012503868 5 6 0.017107398 -0.004707912 0.003196563 6 6 -0.014659111 0.000721903 -0.002053004 7 1 -0.001668795 -0.001456124 -0.001829914 8 1 -0.000166040 -0.001958903 0.002912615 9 1 0.001010084 0.002665895 0.000355658 10 1 0.002287179 -0.001936727 0.001834694 11 1 -0.001496705 0.000796127 -0.001746162 12 1 -0.001368995 -0.000872472 -0.004786936 13 1 0.000995189 0.000821614 0.002198295 14 1 -0.000865106 0.004975566 -0.000213193 15 1 -0.000055903 -0.002546683 -0.000096084 16 1 0.000032865 0.001892324 -0.001530050 ------------------------------------------------------------------- Cartesian Forces: Max 0.017107398 RMS 0.005057080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016554276 RMS 0.003177182 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 Use linear search instead of GDIIS. Linear search step of 0.397 exceeds DXMaxT= 0.212 but not scaled. Quartic linear search produced a step of 0.93583. Iteration 1 RMS(Cart)= 0.08582833 RMS(Int)= 0.00240444 Iteration 2 RMS(Cart)= 0.00356645 RMS(Int)= 0.00000571 Iteration 3 RMS(Cart)= 0.00000438 RMS(Int)= 0.00000399 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000399 ClnCor: largest displacement from symmetrization is 9.12D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91105 0.00188 -0.00115 0.00000 -0.00115 2.90990 R2 2.86012 0.00030 -0.00430 0.00000 -0.00430 2.85581 R3 2.05863 -0.00269 0.00330 0.00000 0.00330 2.06193 R4 2.06233 -0.00316 0.00476 0.00000 0.00476 2.06710 R5 2.86012 0.00030 -0.00430 0.00000 -0.00430 2.85581 R6 2.05863 -0.00269 0.00330 0.00000 0.00330 2.06193 R7 2.06233 -0.00316 0.00476 0.00000 0.00476 2.06710 R8 2.46601 0.01655 -0.00900 0.00000 -0.00900 2.45701 R9 2.03831 -0.00158 0.00216 0.00000 0.00216 2.04047 R10 2.04080 -0.00488 0.00558 0.00000 0.00558 2.04638 R11 2.03657 -0.00202 0.00223 0.00000 0.00223 2.03881 R12 2.46601 0.01655 -0.00900 0.00000 -0.00900 2.45701 R13 2.04080 -0.00488 0.00558 0.00000 0.00558 2.04638 R14 2.03657 -0.00202 0.00223 0.00000 0.00223 2.03881 R15 2.03831 -0.00158 0.00216 0.00000 0.00216 2.04047 A1 1.95714 0.00041 -0.00131 0.00000 -0.00131 1.95583 A2 1.91050 -0.00039 0.00376 0.00000 0.00376 1.91427 A3 1.90280 0.00021 -0.00355 0.00000 -0.00355 1.89925 A4 1.90859 0.00028 -0.00067 0.00000 -0.00066 1.90792 A5 1.91483 -0.00071 0.00101 0.00000 0.00099 1.91582 A6 1.86782 0.00019 0.00087 0.00000 0.00088 1.86870 A7 1.95714 0.00041 -0.00131 0.00000 -0.00131 1.95583 A8 1.91050 -0.00039 0.00376 0.00000 0.00376 1.91427 A9 1.90280 0.00021 -0.00355 0.00000 -0.00355 1.89925 A10 1.90859 0.00028 -0.00067 0.00000 -0.00066 1.90792 A11 1.91483 -0.00071 0.00101 0.00000 0.00099 1.91582 A12 1.86782 0.00019 0.00087 0.00000 0.00088 1.86870 A13 2.17081 0.00195 -0.00208 0.00000 -0.00208 2.16873 A14 2.02651 -0.00231 0.00311 0.00000 0.00311 2.02962 A15 2.08580 0.00036 -0.00107 0.00000 -0.00107 2.08473 A16 2.12245 0.00070 -0.00157 0.00000 -0.00157 2.12088 A17 2.12237 0.00120 -0.00439 0.00000 -0.00439 2.11798 A18 2.03836 -0.00190 0.00596 0.00000 0.00596 2.04432 A19 2.12245 0.00070 -0.00157 0.00000 -0.00157 2.12088 A20 2.12237 0.00120 -0.00439 0.00000 -0.00439 2.11798 A21 2.03836 -0.00190 0.00596 0.00000 0.00596 2.04432 A22 2.17081 0.00195 -0.00208 0.00000 -0.00208 2.16873 A23 2.02651 -0.00231 0.00311 0.00000 0.00311 2.02962 A24 2.08580 0.00036 -0.00107 0.00000 -0.00107 2.08473 D1 1.12973 0.00028 -0.00758 0.00000 -0.00759 1.12214 D2 -0.99170 -0.00008 -0.00848 0.00000 -0.00849 -1.00018 D3 -3.02947 -0.00021 -0.00964 0.00000 -0.00963 -3.03910 D4 -0.99170 -0.00008 -0.00848 0.00000 -0.00849 -1.00018 D5 -3.11312 -0.00044 -0.00938 0.00000 -0.00938 -3.12251 D6 1.13229 -0.00057 -0.01053 0.00000 -0.01053 1.12176 D7 -3.02947 -0.00021 -0.00964 0.00000 -0.00963 -3.03910 D8 1.13229 -0.00057 -0.01053 0.00000 -0.01053 1.12176 D9 -0.90549 -0.00069 -0.01169 0.00000 -0.01168 -0.91716 D10 -2.55067 0.00075 0.10966 0.00000 0.10965 -2.44102 D11 0.60392 0.00066 0.11297 0.00000 0.11297 0.71688 D12 -0.42814 0.00072 0.11309 0.00000 0.11309 -0.31506 D13 2.72644 0.00063 0.11640 0.00000 0.11640 2.84284 D14 1.61543 0.00070 0.11434 0.00000 0.11434 1.72977 D15 -1.51317 0.00061 0.11765 0.00000 0.11765 -1.39551 D16 -2.55067 0.00075 0.10966 0.00000 0.10965 -2.44102 D17 0.60392 0.00066 0.11297 0.00000 0.11297 0.71688 D18 -0.42814 0.00072 0.11309 0.00000 0.11309 -0.31506 D19 2.72644 0.00063 0.11640 0.00000 0.11640 2.84284 D20 1.61543 0.00070 0.11434 0.00000 0.11434 1.72977 D21 -1.51317 0.00061 0.11765 0.00000 0.11765 -1.39551 D22 -3.11226 -0.00031 0.00551 0.00000 0.00551 -3.10675 D23 0.03290 -0.00031 0.00648 0.00000 0.00647 0.03937 D24 0.01593 -0.00024 0.00212 0.00000 0.00212 0.01805 D25 -3.12210 -0.00024 0.00308 0.00000 0.00309 -3.11901 D26 -3.11226 -0.00031 0.00551 0.00000 0.00551 -3.10675 D27 0.01593 -0.00024 0.00212 0.00000 0.00212 0.01805 D28 0.03290 -0.00031 0.00648 0.00000 0.00647 0.03937 D29 -3.12210 -0.00024 0.00308 0.00000 0.00309 -3.11901 Item Value Threshold Converged? Maximum Force 0.016554 0.000450 NO RMS Force 0.003177 0.000300 NO Maximum Displacement 0.319058 0.001800 NO RMS Displacement 0.086559 0.001200 NO Predicted change in Energy=-3.080447D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363639 0.547300 -1.068164 2 6 0 -1.010014 0.639817 -0.378485 3 6 0 -0.896354 0.557622 1.126224 4 6 0 -1.720012 -0.099932 1.887615 5 6 0 2.293058 -0.952510 -0.605083 6 6 0 1.024285 -0.792576 -0.839904 7 1 0 1.015622 1.339214 -0.696216 8 1 0 0.232097 0.716995 -2.140746 9 1 0 -1.655596 -0.163854 -0.736106 10 1 0 -1.484679 1.583466 -0.662652 11 1 0 -0.077895 1.100942 1.574372 12 1 0 -1.614956 -0.102894 2.965402 13 1 0 -2.535918 -0.669965 1.471246 14 1 0 2.725770 -1.937198 -0.479296 15 1 0 2.959558 -0.108081 -0.523100 16 1 0 0.381397 -1.658345 -0.895108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539851 0.000000 3 C 2.530421 1.511232 0.000000 4 C 3.673846 2.487274 1.300195 0.000000 5 C 2.487274 3.673846 3.930684 4.800538 0.000000 6 C 1.511232 2.530421 3.062278 3.930684 1.300195 7 H 1.091126 2.166406 2.754601 4.028774 2.625290 8 H 1.093861 2.157397 3.460042 4.550361 3.064812 9 H 2.166406 1.091126 2.136644 2.625290 4.028774 10 H 2.157397 1.093861 2.144424 3.064812 4.550361 11 H 2.735776 2.212494 1.079772 2.058341 3.819439 12 H 4.539521 3.478384 2.082126 1.082900 5.361230 13 H 4.042001 2.732291 2.077061 1.078890 5.264028 14 H 3.478384 4.539521 4.682051 5.361230 1.082900 15 H 2.732291 4.042001 4.246350 5.264028 1.078890 16 H 2.212494 2.735776 3.260205 3.819439 2.058341 6 7 8 9 10 6 C 0.000000 7 H 2.136644 0.000000 8 H 2.144424 1.757195 0.000000 9 H 2.754601 3.065324 2.512427 0.000000 10 H 3.460042 2.512427 2.425459 1.757195 0.000000 11 H 3.260205 2.531428 3.747748 3.070367 2.686288 12 H 4.682051 4.733610 5.491500 3.702233 4.002944 13 H 4.246350 4.620404 4.757315 2.429716 3.276672 14 H 2.082126 3.702233 4.002944 4.733610 5.491500 15 H 2.077061 2.429716 3.276672 4.620404 4.757315 16 H 1.079772 3.070367 2.686288 2.531428 3.747748 11 12 13 14 15 11 H 0.000000 12 H 2.397236 0.000000 13 H 3.031274 1.844518 0.000000 14 H 4.616101 5.837167 5.752900 0.000000 15 H 3.884231 5.752900 5.873108 1.844518 0.000000 16 H 3.731346 4.616101 3.884231 2.397236 3.031274 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256686 -0.725877 1.008108 2 6 0 0.256686 0.725877 1.008108 3 6 0 -0.256686 1.509470 -0.177748 4 6 0 0.456288 2.356500 -0.859446 5 6 0 -0.456288 -2.356500 -0.859446 6 6 0 0.256686 -1.509470 -0.177748 7 1 0 -1.347761 -0.729790 0.998304 8 1 0 0.057795 -1.211352 1.936519 9 1 0 1.347761 0.729790 0.998304 10 1 0 -0.057795 1.211352 1.936519 11 1 0 -1.289891 1.347931 -0.446636 12 1 0 0.033627 2.918390 -1.683042 13 1 0 1.496853 2.526417 -0.630629 14 1 0 -0.033627 -2.918390 -1.683042 15 1 0 -1.496853 -2.526417 -0.630629 16 1 0 1.289891 -1.347931 -0.446636 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6727193 1.9586088 1.6789790 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 217.9413642323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.689443215 A.U. after 12 cycles Convg = 0.2757D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001877397 0.002611860 -0.003538027 2 6 -0.004187743 0.001631263 -0.001632746 3 6 0.013510376 0.012439327 -0.010925018 4 6 -0.013575686 -0.012725492 0.017858959 5 6 0.024184358 -0.006758127 0.005884250 6 6 -0.020712750 0.000788371 -0.005194574 7 1 -0.002743765 -0.002283484 -0.001960865 8 1 0.000525659 -0.002139381 0.004399619 9 1 0.002117341 0.003433958 0.000558870 10 1 0.002523039 -0.003459781 0.002423655 11 1 -0.001849944 0.000414596 -0.002632815 12 1 -0.001893513 -0.001664182 -0.006862069 13 1 0.001179384 0.001420373 0.003406493 14 1 -0.001132487 0.007221657 0.000089595 15 1 0.000141180 -0.003845688 -0.000450945 16 1 0.000037153 0.002914731 -0.001424382 ------------------------------------------------------------------- Cartesian Forces: Max 0.024184358 RMS 0.007258460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024046049 RMS 0.004617992 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00488 0.00806 0.01682 0.01705 Eigenvalues --- 0.02922 0.02922 0.02927 0.03000 0.03955 Eigenvalues --- 0.04260 0.05533 0.05611 0.09331 0.09338 Eigenvalues --- 0.12808 0.13089 0.13837 0.15964 0.15999 Eigenvalues --- 0.16000 0.16000 0.16245 0.17295 0.21947 Eigenvalues --- 0.22000 0.24904 0.29300 0.31205 0.32284 Eigenvalues --- 0.32284 0.32371 0.32694 0.33032 0.33353 Eigenvalues --- 0.33682 0.33682 0.33682 0.33683 0.38423 Eigenvalues --- 0.57883 0.760931000.000001000.000001000.00000 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=-4.79234283D-03 EMin= 1.53770423D-06 Quartic linear search produced a step of 0.03826. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.354 Iteration 1 RMS(Cart)= 0.04356380 RMS(Int)= 0.00088957 Iteration 2 RMS(Cart)= 0.00147708 RMS(Int)= 0.00001757 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00001755 ClnCor: largest displacement from symmetrization is 2.80D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90990 0.00301 -0.00004 0.00658 0.00653 2.91643 R2 2.85581 0.00065 -0.00016 0.00258 0.00242 2.85823 R3 2.06193 -0.00397 0.00013 -0.00988 -0.00976 2.05217 R4 2.06710 -0.00471 0.00018 -0.01244 -0.01226 2.05484 R5 2.85581 0.00065 -0.00016 0.00258 0.00242 2.85823 R6 2.06193 -0.00397 0.00013 -0.00988 -0.00976 2.05217 R7 2.06710 -0.00471 0.00018 -0.01244 -0.01226 2.05484 R8 2.45701 0.02405 -0.00034 0.01677 0.01643 2.47344 R9 2.04047 -0.00229 0.00008 -0.00689 -0.00681 2.03366 R10 2.04638 -0.00701 0.00021 -0.01606 -0.01584 2.03054 R11 2.03881 -0.00296 0.00009 -0.00752 -0.00743 2.03137 R12 2.45701 0.02405 -0.00034 0.01677 0.01643 2.47344 R13 2.04638 -0.00701 0.00021 -0.01606 -0.01584 2.03054 R14 2.03881 -0.00296 0.00009 -0.00752 -0.00743 2.03137 R15 2.04047 -0.00229 0.00008 -0.00689 -0.00681 2.03366 A1 1.95583 0.00092 -0.00005 0.01170 0.01163 1.96746 A2 1.91427 -0.00085 0.00014 -0.00850 -0.00833 1.90594 A3 1.89925 0.00044 -0.00014 0.00439 0.00422 1.90347 A4 1.90792 0.00036 -0.00003 -0.00561 -0.00561 1.90232 A5 1.91582 -0.00114 0.00004 -0.00171 -0.00174 1.91408 A6 1.86870 0.00023 0.00003 -0.00081 -0.00078 1.86793 A7 1.95583 0.00092 -0.00005 0.01170 0.01163 1.96746 A8 1.91427 -0.00085 0.00014 -0.00850 -0.00833 1.90594 A9 1.89925 0.00044 -0.00014 0.00439 0.00422 1.90347 A10 1.90792 0.00036 -0.00003 -0.00561 -0.00561 1.90232 A11 1.91582 -0.00114 0.00004 -0.00171 -0.00174 1.91408 A12 1.86870 0.00023 0.00003 -0.00081 -0.00078 1.86793 A13 2.16873 0.00280 -0.00008 -0.00484 -0.00492 2.16380 A14 2.02962 -0.00340 0.00012 0.00154 0.00165 2.03127 A15 2.08473 0.00061 -0.00004 0.00337 0.00332 2.08806 A16 2.12088 0.00105 -0.00006 -0.00114 -0.00120 2.11969 A17 2.11798 0.00194 -0.00017 0.00279 0.00262 2.12060 A18 2.04432 -0.00300 0.00023 -0.00166 -0.00143 2.04289 A19 2.12088 0.00105 -0.00006 -0.00114 -0.00120 2.11969 A20 2.11798 0.00194 -0.00017 0.00279 0.00262 2.12060 A21 2.04432 -0.00300 0.00023 -0.00166 -0.00143 2.04289 A22 2.16873 0.00280 -0.00008 -0.00484 -0.00492 2.16380 A23 2.02962 -0.00340 0.00012 0.00154 0.00165 2.03127 A24 2.08473 0.00061 -0.00004 0.00337 0.00332 2.08806 D1 1.12214 0.00044 -0.00029 0.00839 0.00805 1.13019 D2 -1.00018 -0.00004 -0.00032 0.01359 0.01325 -0.98693 D3 -3.03910 -0.00009 -0.00037 0.01683 0.01646 -3.02264 D4 -1.00018 -0.00004 -0.00032 0.01359 0.01325 -0.98693 D5 -3.12251 -0.00052 -0.00036 0.01880 0.01845 -3.10406 D6 1.12176 -0.00057 -0.00040 0.02204 0.02166 1.14342 D7 -3.03910 -0.00009 -0.00037 0.01683 0.01646 -3.02264 D8 1.12176 -0.00057 -0.00040 0.02204 0.02166 1.14342 D9 -0.91716 -0.00063 -0.00045 0.02528 0.02488 -0.89229 D10 -2.44102 0.00086 0.00419 0.06599 0.07019 -2.37083 D11 0.71688 0.00062 0.00432 0.06090 0.06522 0.78211 D12 -0.31506 0.00065 0.00433 0.05909 0.06341 -0.25165 D13 2.84284 0.00041 0.00445 0.05400 0.05845 2.90129 D14 1.72977 0.00048 0.00437 0.05385 0.05823 1.78800 D15 -1.39551 0.00023 0.00450 0.04876 0.05327 -1.34225 D16 -2.44102 0.00086 0.00419 0.06599 0.07019 -2.37083 D17 0.71688 0.00062 0.00432 0.06090 0.06522 0.78211 D18 -0.31506 0.00065 0.00433 0.05909 0.06341 -0.25165 D19 2.84284 0.00041 0.00445 0.05400 0.05845 2.90129 D20 1.72977 0.00048 0.00437 0.05385 0.05823 1.78800 D21 -1.39551 0.00023 0.00450 0.04876 0.05327 -1.34225 D22 -3.10675 -0.00066 0.00021 -0.00338 -0.00317 -3.10993 D23 0.03937 -0.00067 0.00025 -0.00172 -0.00148 0.03790 D24 0.01805 -0.00044 0.00008 0.00184 0.00192 0.01997 D25 -3.11901 -0.00045 0.00012 0.00350 0.00362 -3.11539 D26 -3.10675 -0.00066 0.00021 -0.00338 -0.00317 -3.10993 D27 0.01805 -0.00044 0.00008 0.00184 0.00192 0.01997 D28 0.03937 -0.00067 0.00025 -0.00172 -0.00148 0.03790 D29 -3.11901 -0.00045 0.00012 0.00350 0.00362 -3.11539 Item Value Threshold Converged? Maximum Force 0.024046 0.000450 NO RMS Force 0.004618 0.000300 NO Maximum Displacement 0.156922 0.001800 NO RMS Displacement 0.044012 0.001200 NO Predicted change in Energy=-1.506859D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357117 0.541107 -1.083854 2 6 0 -1.009944 0.657858 -0.377234 3 6 0 -0.896530 0.590821 1.129528 4 6 0 -1.692353 -0.114885 1.892305 5 6 0 2.279388 -0.963248 -0.578467 6 6 0 1.013002 -0.804731 -0.868853 7 1 0 1.017958 1.319475 -0.714059 8 1 0 0.222715 0.716845 -2.148481 9 1 0 -1.658219 -0.143588 -0.718906 10 1 0 -1.480929 1.593960 -0.667521 11 1 0 -0.111885 1.176174 1.576555 12 1 0 -1.592841 -0.110482 2.962193 13 1 0 -2.470558 -0.728758 1.476264 14 1 0 2.709809 -1.940912 -0.462315 15 1 0 2.933542 -0.121548 -0.440061 16 1 0 0.379729 -1.668088 -0.977097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543308 0.000000 3 C 2.544242 1.512511 0.000000 4 C 3.672626 2.492714 1.308887 0.000000 5 C 2.492714 3.672626 3.926681 4.753857 0.000000 6 C 1.512511 2.544242 3.096353 3.926681 1.308887 7 H 1.085963 2.159531 2.755906 4.024464 2.611592 8 H 1.087373 2.158760 3.466113 4.548320 3.085054 9 H 2.159531 1.085963 2.129844 2.611592 4.024464 10 H 2.158760 1.087373 2.139438 3.085054 4.548320 11 H 2.775077 2.211889 1.076168 2.065045 3.865156 12 H 4.538437 3.475901 2.082147 1.074515 5.315792 13 H 4.020262 2.737069 2.083045 1.074957 5.180626 14 H 3.475901 4.538437 4.685010 5.315792 1.074515 15 H 2.737069 4.020262 4.200063 5.180626 1.074957 16 H 2.211889 2.775077 3.342062 3.865156 2.065045 6 7 8 9 10 6 C 0.000000 7 H 2.129844 0.000000 8 H 2.139438 1.747324 0.000000 9 H 2.755906 3.050000 2.514348 0.000000 10 H 3.466113 2.514348 2.421771 1.747324 0.000000 11 H 3.342062 2.558124 3.768135 3.066278 2.661710 12 H 4.685010 4.730316 5.486320 3.681828 4.011542 13 H 4.200063 4.600273 4.741546 2.412692 3.312128 14 H 2.082147 3.681828 4.011542 4.730316 5.486320 15 H 2.083045 2.412692 3.312128 4.600273 4.741546 16 H 1.076168 3.066278 2.661710 2.558124 3.768135 11 12 13 14 15 11 H 0.000000 12 H 2.401813 0.000000 13 H 3.033506 1.833205 0.000000 14 H 4.672813 5.795734 5.662473 0.000000 15 H 3.876268 5.662473 5.765874 1.833205 0.000000 16 H 3.853914 4.672813 3.876268 2.401813 3.033506 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.255640 -0.728078 1.016683 2 6 0 0.255640 0.728078 1.016683 3 6 0 -0.255640 1.526925 -0.161505 4 6 0 0.489584 2.325961 -0.882175 5 6 0 -0.489584 -2.325961 -0.882175 6 6 0 0.255640 -1.526925 -0.161505 7 1 0 -1.341429 -0.725392 0.997438 8 1 0 0.045142 -1.210044 1.943839 9 1 0 1.341429 0.725392 0.997438 10 1 0 -0.045142 1.210044 1.943839 11 1 0 -1.301217 1.421266 -0.393331 12 1 0 0.077280 2.896836 -1.693772 13 1 0 1.541886 2.435962 -0.692192 14 1 0 -0.077280 -2.896836 -1.693772 15 1 0 -1.541886 -2.435962 -0.692192 16 1 0 1.301217 -1.421266 -0.393331 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4965527 1.9724641 1.6845504 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 217.6757266334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.690557593 A.U. after 11 cycles Convg = 0.2969D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002008747 0.001424996 0.001531309 2 6 -0.001407846 -0.002528596 -0.000186435 3 6 0.004825587 0.004506602 -0.006966787 4 6 -0.003929001 -0.005080188 0.006659857 5 6 0.008257795 -0.002869966 0.003028393 6 6 -0.008885126 0.002949047 -0.002118847 7 1 -0.000165659 0.000426234 -0.001067460 8 1 -0.000906264 -0.001469262 0.000295702 9 1 -0.000545814 0.000880439 -0.000524883 10 1 0.001429379 0.000508521 0.000875080 11 1 -0.000225876 0.001559277 -0.001127726 12 1 -0.000955126 -0.001496622 -0.000813739 13 1 -0.000722868 0.000286838 0.001649878 14 1 0.000949223 0.001507464 0.000800526 15 1 0.001243630 -0.001243257 -0.000484363 16 1 -0.000970781 0.000638473 -0.001550505 ------------------------------------------------------------------- Cartesian Forces: Max 0.008885126 RMS 0.002897218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011168897 RMS 0.002199317 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.11D-03 DEPred=-1.51D-03 R= 7.40D-01 SS= 1.41D+00 RLast= 2.26D-01 DXNew= 3.5676D-01 6.7753D-01 Trust test= 7.40D-01 RLast= 2.26D-01 DXMaxT set to 3.57D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00482 0.00806 0.01683 0.01709 Eigenvalues --- 0.02922 0.02922 0.02930 0.02992 0.04194 Eigenvalues --- 0.04201 0.05520 0.05622 0.09434 0.09441 Eigenvalues --- 0.12878 0.13587 0.14688 0.15999 0.16000 Eigenvalues --- 0.16000 0.16111 0.16275 0.21522 0.21961 Eigenvalues --- 0.22000 0.25494 0.30795 0.32284 0.32284 Eigenvalues --- 0.32342 0.32624 0.32694 0.33334 0.33663 Eigenvalues --- 0.33682 0.33682 0.33682 0.34344 0.38613 Eigenvalues --- 0.57883 0.653111000.000001000.000001000.00000 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=-1.41524740D-03 EMin= 3.15483866D-06 Quartic linear search produced a step of 0.47606. Maximum step size ( 0.357) exceeded in Quadratic search. -- Step size scaled by 0.735 Iteration 1 RMS(Cart)= 0.10228340 RMS(Int)= 0.00330836 Iteration 2 RMS(Cart)= 0.00517976 RMS(Int)= 0.00001943 Iteration 3 RMS(Cart)= 0.00001000 RMS(Int)= 0.00001758 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001758 ClnCor: largest displacement from symmetrization is 1.99D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91643 0.00105 0.00311 0.00140 0.00451 2.92094 R2 2.85823 -0.00066 0.00115 -0.00516 -0.00401 2.85422 R3 2.05217 -0.00016 -0.00464 0.00371 -0.00094 2.05123 R4 2.05484 -0.00041 -0.00584 0.00440 -0.00143 2.05340 R5 2.85823 -0.00066 0.00115 -0.00516 -0.00401 2.85422 R6 2.05217 -0.00016 -0.00464 0.00371 -0.00094 2.05123 R7 2.05484 -0.00041 -0.00584 0.00440 -0.00143 2.05340 R8 2.47344 0.01117 0.00782 0.00274 0.01056 2.48400 R9 2.03366 0.00021 -0.00324 0.00324 0.00000 2.03366 R10 2.03054 -0.00090 -0.00754 0.00504 -0.00251 2.02803 R11 2.03137 -0.00028 -0.00354 0.00219 -0.00135 2.03003 R12 2.47344 0.01117 0.00782 0.00274 0.01056 2.48400 R13 2.03054 -0.00090 -0.00754 0.00504 -0.00251 2.02803 R14 2.03137 -0.00028 -0.00354 0.00219 -0.00135 2.03003 R15 2.03366 0.00021 -0.00324 0.00324 0.00000 2.03366 A1 1.96746 -0.00205 0.00554 -0.00955 -0.00404 1.96343 A2 1.90594 0.00074 -0.00397 0.00892 0.00497 1.91091 A3 1.90347 0.00024 0.00201 -0.00546 -0.00349 1.89998 A4 1.90232 0.00106 -0.00267 0.00779 0.00514 1.90746 A5 1.91408 0.00020 -0.00083 -0.00350 -0.00439 1.90970 A6 1.86793 -0.00009 -0.00037 0.00246 0.00211 1.87003 A7 1.96746 -0.00205 0.00554 -0.00955 -0.00404 1.96343 A8 1.90594 0.00074 -0.00397 0.00892 0.00497 1.91091 A9 1.90347 0.00024 0.00201 -0.00546 -0.00349 1.89998 A10 1.90232 0.00106 -0.00267 0.00779 0.00514 1.90746 A11 1.91408 0.00020 -0.00083 -0.00350 -0.00439 1.90970 A12 1.86793 -0.00009 -0.00037 0.00246 0.00211 1.87003 A13 2.16380 0.00315 -0.00234 0.01038 0.00803 2.17184 A14 2.03127 -0.00305 0.00079 -0.01038 -0.00960 2.02167 A15 2.08806 -0.00010 0.00158 0.00004 0.00161 2.08967 A16 2.11969 0.00109 -0.00057 0.00424 0.00367 2.12335 A17 2.12060 0.00111 0.00125 0.00224 0.00348 2.12408 A18 2.04289 -0.00220 -0.00068 -0.00646 -0.00714 2.03575 A19 2.11969 0.00109 -0.00057 0.00424 0.00367 2.12335 A20 2.12060 0.00111 0.00125 0.00224 0.00348 2.12408 A21 2.04289 -0.00220 -0.00068 -0.00646 -0.00714 2.03575 A22 2.16380 0.00315 -0.00234 0.01038 0.00803 2.17184 A23 2.03127 -0.00305 0.00079 -0.01038 -0.00960 2.02167 A24 2.08806 -0.00010 0.00158 0.00004 0.00161 2.08967 D1 1.13019 0.00072 0.00383 -0.00385 -0.00006 1.13014 D2 -0.98693 0.00021 0.00631 -0.01369 -0.00740 -0.99434 D3 -3.02264 -0.00023 0.00784 -0.01858 -0.01074 -3.03339 D4 -0.98693 0.00021 0.00631 -0.01369 -0.00740 -0.99434 D5 -3.10406 -0.00030 0.00878 -0.02353 -0.01475 -3.11881 D6 1.14342 -0.00074 0.01031 -0.02842 -0.01809 1.12533 D7 -3.02264 -0.00023 0.00784 -0.01858 -0.01074 -3.03339 D8 1.14342 -0.00074 0.01031 -0.02842 -0.01809 1.12533 D9 -0.89229 -0.00118 0.01184 -0.03331 -0.02143 -0.91372 D10 -2.37083 0.00005 0.03341 0.09314 0.12655 -2.24428 D11 0.78211 -0.00004 0.03105 0.08868 0.11975 0.90186 D12 -0.25165 0.00038 0.03019 0.10362 0.13380 -0.11785 D13 2.90129 0.00029 0.02782 0.09917 0.12700 3.02829 D14 1.78800 0.00099 0.02772 0.10909 0.13679 1.92479 D15 -1.34225 0.00090 0.02536 0.10463 0.12999 -1.21226 D16 -2.37083 0.00005 0.03341 0.09314 0.12655 -2.24428 D17 0.78211 -0.00004 0.03105 0.08868 0.11975 0.90186 D18 -0.25165 0.00038 0.03019 0.10362 0.13380 -0.11785 D19 2.90129 0.00029 0.02782 0.09917 0.12700 3.02829 D20 1.78800 0.00099 0.02772 0.10909 0.13679 1.92479 D21 -1.34225 0.00090 0.02536 0.10463 0.12999 -1.21226 D22 -3.10993 -0.00055 -0.00151 -0.01476 -0.01629 -3.12621 D23 0.03790 -0.00070 -0.00070 -0.01807 -0.01878 0.01912 D24 0.01997 -0.00048 0.00092 -0.01023 -0.00930 0.01067 D25 -3.11539 -0.00063 0.00172 -0.01353 -0.01180 -3.12719 D26 -3.10993 -0.00055 -0.00151 -0.01476 -0.01629 -3.12621 D27 0.01997 -0.00048 0.00092 -0.01023 -0.00930 0.01067 D28 0.03790 -0.00070 -0.00070 -0.01807 -0.01878 0.01912 D29 -3.11539 -0.00063 0.00172 -0.01353 -0.01180 -3.12719 Item Value Threshold Converged? Maximum Force 0.011169 0.000450 NO RMS Force 0.002199 0.000300 NO Maximum Displacement 0.357130 0.001800 NO RMS Displacement 0.103433 0.001200 NO Predicted change in Energy=-8.747260D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.342396 0.552280 -1.116567 2 6 0 -1.018343 0.689146 -0.396265 3 6 0 -0.885201 0.628011 1.107003 4 6 0 -1.586780 -0.167249 1.883655 5 6 0 2.212694 -0.982288 -0.482802 6 6 0 0.978781 -0.799878 -0.897562 7 1 0 1.017080 1.327088 -0.766264 8 1 0 0.194265 0.713700 -2.180865 9 1 0 -1.685416 -0.099640 -0.729534 10 1 0 -1.472763 1.634357 -0.680533 11 1 0 -0.161569 1.295796 1.541239 12 1 0 -1.465387 -0.164030 2.949951 13 1 0 -2.307911 -0.855352 1.483048 14 1 0 2.624648 -1.965039 -0.355415 15 1 0 2.858367 -0.155601 -0.251076 16 1 0 0.355139 -1.651301 -1.108012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545697 0.000000 3 C 2.541062 1.510391 0.000000 4 C 3.638788 2.500914 1.314474 0.000000 5 C 2.500914 3.638788 3.836339 4.549771 0.000000 6 C 1.510391 2.541062 3.087325 3.836339 1.314474 7 H 1.085467 2.164905 2.759803 4.004398 2.615924 8 H 1.086614 2.157735 3.461599 4.524215 3.135897 9 H 2.164905 1.085467 2.131358 2.615924 4.004398 10 H 2.157735 1.086614 2.133834 3.135897 4.524215 11 H 2.805482 2.203635 1.076169 2.070984 3.863099 12 H 4.507522 3.482086 2.088158 1.073189 5.097217 13 H 3.970335 2.753231 2.089469 1.074244 4.931181 14 H 3.482086 4.507522 4.602349 5.097217 1.073189 15 H 2.753231 3.970335 4.058661 4.931181 1.074244 16 H 2.203635 2.805482 3.411744 3.863099 2.070984 6 7 8 9 10 6 C 0.000000 7 H 2.131358 0.000000 8 H 2.133834 1.747675 0.000000 9 H 2.759803 3.056204 2.510196 0.000000 10 H 3.461599 2.510196 2.424374 1.747675 0.000000 11 H 3.411744 2.591285 3.784113 3.070140 2.601946 12 H 4.602349 4.711298 5.463528 3.686621 4.051502 13 H 4.058661 4.569246 4.706067 2.419529 3.402530 14 H 2.088158 3.686621 4.051502 4.711298 5.463528 15 H 2.089469 2.419529 3.402530 4.569246 4.706067 16 H 1.076169 3.070140 2.601946 2.591285 3.784113 11 12 13 14 15 11 H 0.000000 12 H 2.411536 0.000000 13 H 3.039343 1.827451 0.000000 14 H 4.689707 5.558549 5.379729 0.000000 15 H 3.799863 5.379729 5.494293 1.827451 0.000000 16 H 3.996360 4.689707 3.799863 2.411536 3.039343 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256525 -0.729033 1.049716 2 6 0 0.256525 0.729033 1.049716 3 6 0 -0.256525 1.522199 -0.128820 4 6 0 0.504118 2.218326 -0.944093 5 6 0 -0.504118 -2.218326 -0.944093 6 6 0 0.256525 -1.522199 -0.128820 7 1 0 -1.341927 -0.730977 1.038060 8 1 0 0.054770 -1.210949 1.972529 9 1 0 1.341927 0.730977 1.038060 10 1 0 -0.054770 1.210949 1.972529 11 1 0 -1.321486 1.498799 -0.281955 12 1 0 0.089996 2.777817 -1.760920 13 1 0 1.571558 2.253224 -0.828530 14 1 0 -0.089996 -2.777817 -1.760920 15 1 0 -1.571558 -2.253224 -0.828530 16 1 0 1.321486 -1.498799 -0.281955 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0349398 2.0864045 1.7392721 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.1902044250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691444836 A.U. after 12 cycles Convg = 0.3431D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002386949 0.000638569 0.000640219 2 6 -0.001822673 -0.001674904 0.000622684 3 6 0.000762579 0.000348020 -0.002089677 4 6 0.000093151 -0.000597005 0.001337241 5 6 0.000798436 -0.001040461 0.000658215 6 6 -0.001733256 0.001434700 -0.000082789 7 1 -0.000346566 0.000448961 -0.000390316 8 1 -0.000827515 -0.000664268 -0.000224818 9 1 -0.000089304 0.000351546 -0.000585201 10 1 0.000803917 0.000707608 0.000172003 11 1 -0.000065306 0.000803003 -0.000307735 12 1 -0.000277410 -0.000659470 0.000100818 13 1 -0.000493560 -0.000120584 0.000545498 14 1 0.000524562 0.000205558 0.000452330 15 1 0.000695814 -0.000250869 -0.000092836 16 1 -0.000409817 0.000069597 -0.000755636 ------------------------------------------------------------------- Cartesian Forces: Max 0.002386949 RMS 0.000846807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002366878 RMS 0.000706250 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 DE= -8.87D-04 DEPred=-8.75D-04 R= 1.01D+00 SS= 1.41D+00 RLast= 4.52D-01 DXNew= 6.0000D-01 1.3561D+00 Trust test= 1.01D+00 RLast= 4.52D-01 DXMaxT set to 6.00D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00445 0.00806 0.01689 0.01715 Eigenvalues --- 0.02883 0.02922 0.02922 0.02932 0.04039 Eigenvalues --- 0.04221 0.05525 0.05589 0.09397 0.09414 Eigenvalues --- 0.12710 0.12851 0.14178 0.16000 0.16000 Eigenvalues --- 0.16000 0.16075 0.16262 0.20349 0.21961 Eigenvalues --- 0.22000 0.25397 0.30444 0.32284 0.32284 Eigenvalues --- 0.32371 0.32616 0.32694 0.33347 0.33657 Eigenvalues --- 0.33682 0.33682 0.33682 0.34155 0.38360 Eigenvalues --- 0.57883 0.614111000.000001000.000001000.00000 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=-1.15494060D-04 EMin= 4.77530385D-06 Quartic linear search produced a step of 0.62745. Iteration 1 RMS(Cart)= 0.03552269 RMS(Int)= 0.00044807 Iteration 2 RMS(Cart)= 0.00060397 RMS(Int)= 0.00004189 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00004189 ClnCor: largest displacement from symmetrization is 8.92D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92094 0.00079 0.00283 0.00335 0.00619 2.92713 R2 2.85422 -0.00040 -0.00251 0.00027 -0.00225 2.85198 R3 2.05123 -0.00002 -0.00059 -0.00142 -0.00201 2.04922 R4 2.05340 0.00023 -0.00090 0.00037 -0.00053 2.05288 R5 2.85422 -0.00040 -0.00251 0.00027 -0.00225 2.85198 R6 2.05123 -0.00002 -0.00059 -0.00142 -0.00201 2.04922 R7 2.05340 0.00023 -0.00090 0.00037 -0.00053 2.05288 R8 2.48400 0.00237 0.00662 0.00151 0.00814 2.49213 R9 2.03366 0.00033 0.00000 0.00045 0.00045 2.03412 R10 2.02803 0.00007 -0.00157 -0.00063 -0.00220 2.02583 R11 2.03003 0.00021 -0.00085 0.00044 -0.00041 2.02962 R12 2.48400 0.00237 0.00662 0.00151 0.00814 2.49213 R13 2.02803 0.00007 -0.00157 -0.00063 -0.00220 2.02583 R14 2.03003 0.00021 -0.00085 0.00044 -0.00041 2.02962 R15 2.03366 0.00033 0.00000 0.00045 0.00045 2.03412 A1 1.96343 -0.00151 -0.00253 -0.00820 -0.01080 1.95263 A2 1.91091 0.00028 0.00312 -0.00059 0.00258 1.91349 A3 1.89998 0.00001 -0.00219 -0.00468 -0.00699 1.89299 A4 1.90746 0.00092 0.00323 0.01176 0.01501 1.92247 A5 1.90970 0.00036 -0.00275 -0.00247 -0.00538 1.90432 A6 1.87003 0.00000 0.00132 0.00472 0.00607 1.87610 A7 1.96343 -0.00151 -0.00253 -0.00820 -0.01080 1.95263 A8 1.91091 0.00028 0.00312 -0.00059 0.00258 1.91349 A9 1.89998 0.00001 -0.00219 -0.00468 -0.00699 1.89299 A10 1.90746 0.00092 0.00323 0.01176 0.01501 1.92247 A11 1.90970 0.00036 -0.00275 -0.00247 -0.00538 1.90432 A12 1.87003 0.00000 0.00132 0.00472 0.00607 1.87610 A13 2.17184 0.00160 0.00504 0.00922 0.01425 2.18609 A14 2.02167 -0.00135 -0.00602 -0.00830 -0.01432 2.00735 A15 2.08967 -0.00025 0.00101 -0.00093 0.00008 2.08975 A16 2.12335 0.00047 0.00230 0.00340 0.00570 2.12905 A17 2.12408 0.00042 0.00219 0.00308 0.00527 2.12935 A18 2.03575 -0.00089 -0.00448 -0.00648 -0.01096 2.02478 A19 2.12335 0.00047 0.00230 0.00340 0.00570 2.12905 A20 2.12408 0.00042 0.00219 0.00308 0.00527 2.12935 A21 2.03575 -0.00089 -0.00448 -0.00648 -0.01096 2.02478 A22 2.17184 0.00160 0.00504 0.00922 0.01425 2.18609 A23 2.02167 -0.00135 -0.00602 -0.00830 -0.01432 2.00735 A24 2.08967 -0.00025 0.00101 -0.00093 0.00008 2.08975 D1 1.13014 0.00043 -0.00003 -0.03818 -0.03828 1.09185 D2 -0.99434 0.00008 -0.00464 -0.04724 -0.05192 -1.04626 D3 -3.03339 -0.00008 -0.00674 -0.04992 -0.05666 -3.09004 D4 -0.99434 0.00008 -0.00464 -0.04724 -0.05192 -1.04626 D5 -3.11881 -0.00028 -0.00925 -0.05630 -0.06556 3.09882 D6 1.12533 -0.00044 -0.01135 -0.05897 -0.07029 1.05503 D7 -3.03339 -0.00008 -0.00674 -0.04992 -0.05666 -3.09004 D8 1.12533 -0.00044 -0.01135 -0.05897 -0.07029 1.05503 D9 -0.91372 -0.00060 -0.01345 -0.06165 -0.07503 -0.98875 D10 -2.24428 -0.00005 0.07940 -0.07181 0.00763 -2.23665 D11 0.90186 -0.00006 0.07514 -0.06960 0.00559 0.90744 D12 -0.11785 -0.00006 0.08395 -0.06975 0.01418 -0.10367 D13 3.02829 -0.00006 0.07968 -0.06754 0.01214 3.04043 D14 1.92479 0.00068 0.08583 -0.05872 0.02707 1.95186 D15 -1.21226 0.00068 0.08156 -0.05652 0.02503 -1.18723 D16 -2.24428 -0.00005 0.07940 -0.07181 0.00763 -2.23665 D17 0.90186 -0.00006 0.07514 -0.06960 0.00559 0.90744 D18 -0.11785 -0.00006 0.08395 -0.06975 0.01418 -0.10367 D19 3.02829 -0.00006 0.07968 -0.06754 0.01214 3.04043 D20 1.92479 0.00068 0.08583 -0.05872 0.02707 1.95186 D21 -1.21226 0.00068 0.08156 -0.05652 0.02503 -1.18723 D22 -3.12621 -0.00022 -0.01022 -0.00506 -0.01529 -3.14150 D23 0.01912 -0.00027 -0.01178 -0.00527 -0.01707 0.00205 D24 0.01067 -0.00022 -0.00584 -0.00737 -0.01319 -0.00252 D25 -3.12719 -0.00027 -0.00740 -0.00758 -0.01497 3.14103 D26 -3.12621 -0.00022 -0.01022 -0.00506 -0.01529 -3.14150 D27 0.01067 -0.00022 -0.00584 -0.00737 -0.01319 -0.00252 D28 0.01912 -0.00027 -0.01178 -0.00527 -0.01707 0.00205 D29 -3.12719 -0.00027 -0.00740 -0.00758 -0.01497 3.14103 Item Value Threshold Converged? Maximum Force 0.002367 0.000450 NO RMS Force 0.000706 0.000300 NO Maximum Displacement 0.119973 0.001800 NO RMS Displacement 0.035688 0.001200 NO Predicted change in Energy=-2.154360D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.337736 0.561587 -1.130649 2 6 0 -1.025038 0.700695 -0.407598 3 6 0 -0.877781 0.611788 1.091769 4 6 0 -1.566794 -0.192174 1.877954 5 6 0 2.204007 -0.978114 -0.451813 6 6 0 0.972026 -0.784876 -0.880840 7 1 0 1.003991 1.353999 -0.807979 8 1 0 0.175315 0.685748 -2.197574 9 1 0 -1.705555 -0.065524 -0.762187 10 1 0 -1.454881 1.664270 -0.666216 11 1 0 -0.143712 1.274294 1.517069 12 1 0 -1.419107 -0.212090 2.939567 13 1 0 -2.308047 -0.867244 1.492773 14 1 0 2.602095 -1.960556 -0.291928 15 1 0 2.867770 -0.160728 -0.240061 16 1 0 0.337975 -1.631073 -1.082290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548970 0.000000 3 C 2.533603 1.509202 0.000000 4 C 3.639654 2.512859 1.318780 0.000000 5 C 2.512859 3.639654 3.795767 4.501606 0.000000 6 C 1.509202 2.533603 3.043623 3.795767 1.318780 7 H 1.084402 2.168887 2.775065 4.026639 2.646817 8 H 1.086336 2.155246 3.454600 4.518365 3.151461 9 H 2.168887 1.084402 2.140354 2.646817 4.026639 10 H 2.155246 1.086336 2.128679 3.151461 4.518365 11 H 2.783910 2.193193 1.076408 2.075074 3.802844 12 H 4.500193 3.491702 2.094318 1.072022 5.021475 13 H 3.990497 2.777761 2.096187 1.074029 4.914502 14 H 3.491702 4.500193 4.543249 5.021475 1.072022 15 H 2.777761 3.990497 4.049655 4.914502 1.074029 16 H 2.193193 2.783910 3.351868 3.802844 2.075074 6 7 8 9 10 6 C 0.000000 7 H 2.140354 0.000000 8 H 2.128679 1.750496 0.000000 9 H 2.775065 3.059213 2.482421 0.000000 10 H 3.454600 2.482421 2.441332 1.750496 0.000000 11 H 3.351868 2.594113 3.774485 3.070746 2.576428 12 H 4.543249 4.729497 5.453303 3.715713 4.064933 13 H 4.049655 4.604017 4.711426 2.467914 3.434777 14 H 2.094318 3.715713 4.064933 4.729497 5.453303 15 H 2.096187 2.467914 3.434777 4.604017 4.711426 16 H 1.076408 3.070746 2.576428 2.594113 3.774485 11 12 13 14 15 11 H 0.000000 12 H 2.420634 0.000000 13 H 3.044852 1.820070 0.000000 14 H 4.612612 5.446996 5.337601 0.000000 15 H 3.770387 5.337601 5.503722 1.820070 0.000000 16 H 3.928085 4.612612 3.770387 2.420634 3.044852 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252202 -0.732271 1.067310 2 6 0 0.252202 0.732271 1.067310 3 6 0 -0.252202 1.500768 -0.129636 4 6 0 0.500445 2.194463 -0.961195 5 6 0 -0.500445 -2.194463 -0.961195 6 6 0 0.252202 -1.500768 -0.129636 7 1 0 -1.336318 -0.744279 1.089152 8 1 0 0.098057 -1.216721 1.974367 9 1 0 1.336318 0.744279 1.089152 10 1 0 -0.098057 1.216721 1.974367 11 1 0 -1.316766 1.457255 -0.282815 12 1 0 0.085582 2.722153 -1.797056 13 1 0 1.565693 2.263039 -0.842519 14 1 0 -0.085582 -2.722153 -1.797056 15 1 0 -1.565693 -2.263039 -0.842519 16 1 0 1.316766 -1.457255 -0.282815 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8989917 2.1299379 1.7539825 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.3302798805 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691540278 A.U. after 11 cycles Convg = 0.1776D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000467674 -0.000976439 -0.000214394 2 6 -0.000087983 0.000279108 0.001064178 3 6 -0.001923539 -0.002429108 0.002346195 4 6 0.001865331 0.002241520 -0.003265021 5 6 -0.003903008 0.001500825 -0.001295491 6 6 0.003583876 -0.000620226 0.001369798 7 1 0.000369714 0.000098564 0.000103369 8 1 -0.000229312 0.000367824 -0.000485574 9 1 -0.000280172 -0.000263014 0.000097034 10 1 -0.000195244 0.000411905 -0.000464623 11 1 0.000114154 -0.000032820 0.000562772 12 1 0.000393274 0.000665736 0.000899607 13 1 0.000007432 -0.000369390 -0.000778915 14 1 -0.000140877 -0.001129282 -0.000334717 15 1 -0.000232849 0.000783386 0.000274410 16 1 0.000191528 -0.000528588 0.000121374 ------------------------------------------------------------------- Cartesian Forces: Max 0.003903008 RMS 0.001267371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004605546 RMS 0.000892726 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -9.54D-05 DEPred=-2.15D-04 R= 4.43D-01 Trust test= 4.43D-01 RLast= 2.02D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00000 0.00443 0.00806 0.01696 0.01722 Eigenvalues --- 0.02922 0.02922 0.02932 0.03146 0.04291 Eigenvalues --- 0.04309 0.05565 0.05618 0.09279 0.09311 Eigenvalues --- 0.12780 0.13594 0.14950 0.16000 0.16000 Eigenvalues --- 0.16000 0.16118 0.16383 0.21444 0.21962 Eigenvalues --- 0.22000 0.25313 0.30487 0.32284 0.32284 Eigenvalues --- 0.32377 0.32604 0.32694 0.33349 0.33682 Eigenvalues --- 0.33682 0.33682 0.33691 0.34344 0.38796 Eigenvalues --- 0.57883 0.755451000.000001000.000001000.00000 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 Eigenvalue 1 is 3.55D-06 Eigenvector: D20 D14 D18 D12 D16 1 0.29440 0.29440 0.28846 0.28846 0.28708 D10 D21 D15 D19 D13 1 0.28708 0.28701 0.28701 0.28107 0.28107 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-1.08746661D-04. DIIS coeffs: 0.61852 0.38148 Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.102 Iteration 1 RMS(Cart)= 0.14269470 RMS(Int)= 0.00716861 Iteration 2 RMS(Cart)= 0.01061278 RMS(Int)= 0.00003742 Iteration 3 RMS(Cart)= 0.00004786 RMS(Int)= 0.00000170 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 ClnCor: largest displacement from symmetrization is 7.84D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92713 0.00035 -0.00024 0.00350 0.00326 2.93039 R2 2.85198 -0.00019 0.00009 -0.00457 -0.00448 2.84750 R3 2.04922 0.00033 0.00008 0.00059 0.00067 2.04989 R4 2.05288 0.00055 0.00002 0.00209 0.00211 2.05499 R5 2.85198 -0.00019 0.00009 -0.00457 -0.00448 2.84750 R6 2.04922 0.00033 0.00008 0.00059 0.00067 2.04989 R7 2.05288 0.00055 0.00002 0.00209 0.00211 2.05499 R8 2.49213 -0.00461 -0.00032 -0.00404 -0.00436 2.48778 R9 2.03412 0.00028 -0.00002 0.00131 0.00130 2.03541 R10 2.02583 0.00093 0.00009 0.00225 0.00234 2.02817 R11 2.02962 0.00051 0.00002 0.00100 0.00102 2.03064 R12 2.49213 -0.00461 -0.00032 -0.00404 -0.00436 2.48778 R13 2.02583 0.00093 0.00009 0.00225 0.00234 2.02817 R14 2.02962 0.00051 0.00002 0.00100 0.00102 2.03064 R15 2.03412 0.00028 -0.00002 0.00131 0.00130 2.03541 A1 1.95263 0.00034 0.00042 -0.00150 -0.00108 1.95154 A2 1.91349 -0.00007 -0.00010 0.00039 0.00029 1.91378 A3 1.89299 -0.00015 0.00027 -0.00386 -0.00358 1.88941 A4 1.92247 -0.00030 -0.00058 0.00187 0.00128 1.92375 A5 1.90432 0.00016 0.00021 0.00173 0.00194 1.90626 A6 1.87610 0.00001 -0.00023 0.00140 0.00116 1.87726 A7 1.95263 0.00034 0.00042 -0.00150 -0.00108 1.95154 A8 1.91349 -0.00007 -0.00010 0.00039 0.00029 1.91378 A9 1.89299 -0.00015 0.00027 -0.00386 -0.00358 1.88941 A10 1.92247 -0.00030 -0.00058 0.00187 0.00128 1.92375 A11 1.90432 0.00016 0.00021 0.00173 0.00194 1.90626 A12 1.87610 0.00001 -0.00023 0.00140 0.00116 1.87726 A13 2.18609 -0.00105 -0.00055 -0.00004 -0.00060 2.18549 A14 2.00735 0.00103 0.00055 0.00041 0.00096 2.00831 A15 2.08975 0.00002 0.00000 -0.00035 -0.00036 2.08939 A16 2.12905 -0.00050 -0.00022 -0.00087 -0.00109 2.12796 A17 2.12935 -0.00036 -0.00020 -0.00140 -0.00160 2.12775 A18 2.02478 0.00086 0.00042 0.00227 0.00269 2.02748 A19 2.12905 -0.00050 -0.00022 -0.00087 -0.00109 2.12796 A20 2.12935 -0.00036 -0.00020 -0.00140 -0.00160 2.12775 A21 2.02478 0.00086 0.00042 0.00227 0.00269 2.02748 A22 2.18609 -0.00105 -0.00055 -0.00004 -0.00060 2.18549 A23 2.00735 0.00103 0.00055 0.00041 0.00096 2.00831 A24 2.08975 0.00002 0.00000 -0.00035 -0.00036 2.08939 D1 1.09185 -0.00030 0.00148 0.02550 0.02698 1.11883 D2 -1.04626 -0.00010 0.00201 0.02386 0.02587 -1.02038 D3 -3.09004 0.00001 0.00219 0.02416 0.02636 -3.06368 D4 -1.04626 -0.00010 0.00201 0.02386 0.02587 -1.02038 D5 3.09882 0.00009 0.00254 0.02223 0.02476 3.12358 D6 1.05503 0.00020 0.00272 0.02253 0.02525 1.08028 D7 -3.09004 0.00001 0.00219 0.02416 0.02636 -3.06368 D8 1.05503 0.00020 0.00272 0.02253 0.02525 1.08028 D9 -0.98875 0.00032 0.00291 0.02283 0.02574 -0.96301 D10 -2.23665 0.00020 -0.00030 0.17268 0.17238 -2.06427 D11 0.90744 0.00023 -0.00022 0.16824 0.16802 1.07546 D12 -0.10367 0.00014 -0.00055 0.17347 0.17292 0.06925 D13 3.04043 0.00016 -0.00047 0.16903 0.16856 -3.07420 D14 1.95186 0.00007 -0.00105 0.17729 0.17625 2.12811 D15 -1.18723 0.00010 -0.00097 0.17285 0.17189 -1.01534 D16 -2.23665 0.00020 -0.00030 0.17268 0.17238 -2.06427 D17 0.90744 0.00023 -0.00022 0.16824 0.16802 1.07546 D18 -0.10367 0.00014 -0.00055 0.17347 0.17292 0.06925 D19 3.04043 0.00016 -0.00047 0.16903 0.16856 -3.07420 D20 1.95186 0.00007 -0.00105 0.17729 0.17625 2.12811 D21 -1.18723 0.00010 -0.00097 0.17285 0.17189 -1.01534 D22 -3.14150 0.00026 0.00059 -0.00583 -0.00524 3.13645 D23 0.00205 0.00031 0.00066 -0.00411 -0.00345 -0.00140 D24 -0.00252 0.00024 0.00051 -0.00120 -0.00069 -0.00321 D25 3.14103 0.00029 0.00058 0.00052 0.00110 -3.14105 D26 -3.14150 0.00026 0.00059 -0.00583 -0.00524 3.13645 D27 -0.00252 0.00024 0.00051 -0.00120 -0.00069 -0.00321 D28 0.00205 0.00031 0.00066 -0.00411 -0.00345 -0.00140 D29 3.14103 0.00029 0.00058 0.00052 0.00110 -3.14105 Item Value Threshold Converged? Maximum Force 0.004606 0.000450 NO RMS Force 0.000893 0.000300 NO Maximum Displacement 0.517118 0.001800 NO RMS Displacement 0.145368 0.001200 NO Predicted change in Energy=-3.703742D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.322972 0.570472 -1.161780 2 6 0 -1.031753 0.731256 -0.424538 3 6 0 -0.865977 0.667522 1.071790 4 6 0 -1.409848 -0.237528 1.858045 5 6 0 2.088775 -1.009371 -0.338543 6 6 0 0.931387 -0.787650 -0.925399 7 1 0 1.007263 1.348809 -0.841416 8 1 0 0.149174 0.704430 -2.226865 9 1 0 -1.722050 -0.036049 -0.758345 10 1 0 -1.455601 1.694922 -0.697042 11 1 0 -0.245166 1.439050 1.495428 12 1 0 -1.252199 -0.235495 2.919661 13 1 0 -2.034400 -1.022741 1.473243 14 1 0 2.470433 -2.001884 -0.193137 15 1 0 2.704017 -0.207060 0.025423 16 1 0 0.342974 -1.618681 -1.276525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550696 0.000000 3 C 2.532164 1.506831 0.000000 4 C 3.574195 2.508323 1.316475 0.000000 5 C 2.508323 3.574195 3.678528 4.202511 0.000000 6 C 1.506831 2.532164 3.055619 3.678528 1.316475 7 H 1.084755 2.170885 2.762885 3.955499 2.642643 8 H 1.087455 2.154923 3.451524 4.472619 3.203892 9 H 2.170885 1.084755 2.139455 2.642643 3.955499 10 H 2.154923 1.087455 2.128843 3.203892 4.472619 11 H 2.852711 2.192250 1.077094 2.073376 3.847791 12 H 4.448472 3.488104 2.092662 1.073260 4.730421 13 H 3.877999 2.771891 2.093649 1.074568 4.503700 14 H 3.488104 4.448472 4.456165 4.730421 1.073260 15 H 2.771891 3.877999 3.821601 4.503700 1.074568 16 H 2.192250 2.852711 3.493261 3.847791 2.073376 6 7 8 9 10 6 C 0.000000 7 H 2.139455 0.000000 8 H 2.128843 1.752430 0.000000 9 H 2.762885 3.061679 2.491252 0.000000 10 H 3.451524 2.491252 2.428320 1.752430 0.000000 11 H 3.493261 2.652840 3.814530 3.071904 2.517449 12 H 4.456165 4.664856 5.416091 3.713256 4.104683 13 H 3.821601 4.498178 4.630541 2.459901 3.525739 14 H 2.092662 3.713256 4.104683 4.664856 5.416091 15 H 2.093649 2.459901 3.525739 4.498178 4.630541 16 H 1.077094 3.071904 2.517449 2.652840 3.814530 11 12 13 14 15 11 H 0.000000 12 H 2.417986 0.000000 13 H 3.043397 1.823107 0.000000 14 H 4.697420 5.164071 4.901945 0.000000 15 H 3.683514 4.901945 5.021365 1.823107 0.000000 16 H 4.168855 4.697420 3.683514 2.417986 3.043397 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257269 -0.731421 1.097341 2 6 0 0.257269 0.731421 1.097341 3 6 0 -0.257269 1.505993 -0.088337 4 6 0 0.492510 2.042721 -1.027944 5 6 0 -0.492510 -2.042721 -1.027944 6 6 0 0.257269 -1.505993 -0.088337 7 1 0 -1.341972 -0.736600 1.106540 8 1 0 0.080875 -1.211464 2.012642 9 1 0 1.341972 0.736600 1.106540 10 1 0 -0.080875 1.211464 2.012642 11 1 0 -1.328545 1.606178 -0.137956 12 1 0 0.068477 2.581127 -1.853899 13 1 0 1.564093 1.963960 -1.013687 14 1 0 -0.068477 -2.581127 -1.853899 15 1 0 -1.564093 -1.963960 -1.013687 16 1 0 1.328545 -1.606178 -0.137956 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4807663 2.3075407 1.8375039 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5059279687 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691502279 A.U. after 12 cycles Convg = 0.4947D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000462511 -0.000093048 -0.001103666 2 6 -0.000854047 0.000812132 0.000227373 3 6 -0.000800246 -0.000040428 0.001593801 4 6 0.000118015 0.000807567 -0.000906394 5 6 -0.000841466 0.000521105 -0.000712759 6 6 0.001405886 -0.001071875 -0.000238321 7 1 -0.000053404 -0.000084527 0.000372492 8 1 0.000429153 0.000311830 0.000399226 9 1 0.000252828 -0.000281731 0.000073840 10 1 -0.000269283 -0.000605445 -0.000041420 11 1 0.000283335 -0.000479639 0.000235470 12 1 0.000123239 0.000274419 0.000006745 13 1 0.000064401 0.000058331 -0.000258681 14 1 -0.000201187 -0.000131262 -0.000181200 15 1 -0.000196926 0.000185062 -0.000037922 16 1 0.000077189 -0.000182490 0.000571417 ------------------------------------------------------------------- Cartesian Forces: Max 0.001593801 RMS 0.000548895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001602022 RMS 0.000491099 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 15 16 DE= 3.80D-05 DEPred=-3.70D-04 R=-1.03D-01 Trust test=-1.03D-01 RLast= 6.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00179 0.00456 0.00806 0.01695 0.01723 Eigenvalues --- 0.02922 0.02922 0.02932 0.02950 0.04166 Eigenvalues --- 0.04299 0.05576 0.05606 0.09259 0.09283 Eigenvalues --- 0.12738 0.12772 0.14156 0.16000 0.16000 Eigenvalues --- 0.16000 0.16076 0.16247 0.20366 0.21963 Eigenvalues --- 0.22000 0.25366 0.30735 0.32284 0.32284 Eigenvalues --- 0.32420 0.32615 0.32694 0.33319 0.33649 Eigenvalues --- 0.33682 0.33682 0.33682 0.34193 0.38141 Eigenvalues --- 0.57883 0.613401000.000001000.000001000.00000 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: 16 15 14 RFO step: Lambda=-4.78661193D-05. DIIS coeffs: 0.45584 0.16987 0.37429 Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.879 Iteration 1 RMS(Cart)= 0.07362841 RMS(Int)= 0.00156018 Iteration 2 RMS(Cart)= 0.00233903 RMS(Int)= 0.00001247 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00001235 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001235 ClnCor: largest displacement from symmetrization is 2.22D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93039 0.00144 -0.00359 0.00288 -0.00071 2.92968 R2 2.84750 0.00062 0.00288 0.00015 0.00303 2.85053 R3 2.04989 0.00002 0.00034 0.00011 0.00045 2.05034 R4 2.05499 -0.00042 -0.00084 -0.00011 -0.00095 2.05404 R5 2.84750 0.00062 0.00288 0.00015 0.00303 2.85053 R6 2.04989 0.00002 0.00034 0.00011 0.00045 2.05034 R7 2.05499 -0.00042 -0.00084 -0.00011 -0.00095 2.05404 R8 2.48778 -0.00160 -0.00059 -0.00075 -0.00135 2.48643 R9 2.03541 -0.00009 -0.00077 0.00036 -0.00041 2.03500 R10 2.02817 0.00003 -0.00039 0.00037 -0.00002 2.02814 R11 2.03064 0.00001 -0.00035 0.00043 0.00008 2.03072 R12 2.48778 -0.00160 -0.00059 -0.00075 -0.00135 2.48643 R13 2.02817 0.00003 -0.00039 0.00037 -0.00002 2.02814 R14 2.03064 0.00001 -0.00035 0.00043 0.00008 2.03072 R15 2.03541 -0.00009 -0.00077 0.00036 -0.00041 2.03500 A1 1.95154 0.00128 0.00407 0.00018 0.00427 1.95581 A2 1.91378 -0.00043 -0.00099 -0.00010 -0.00111 1.91267 A3 1.88941 -0.00026 0.00401 -0.00194 0.00210 1.89151 A4 1.92375 -0.00034 -0.00555 0.00185 -0.00370 1.92005 A5 1.90626 -0.00041 0.00084 -0.00057 0.00032 1.90658 A6 1.87726 0.00012 -0.00255 0.00053 -0.00202 1.87524 A7 1.95154 0.00128 0.00407 0.00018 0.00427 1.95581 A8 1.91378 -0.00043 -0.00099 -0.00010 -0.00111 1.91267 A9 1.88941 -0.00026 0.00401 -0.00194 0.00210 1.89151 A10 1.92375 -0.00034 -0.00555 0.00185 -0.00370 1.92005 A11 1.90626 -0.00041 0.00084 -0.00057 0.00032 1.90658 A12 1.87726 0.00012 -0.00255 0.00053 -0.00202 1.87524 A13 2.18549 -0.00070 -0.00440 0.00016 -0.00424 2.18125 A14 2.00831 0.00071 0.00425 0.00019 0.00445 2.01276 A15 2.08939 -0.00001 0.00015 -0.00036 -0.00021 2.08918 A16 2.12796 -0.00021 -0.00135 -0.00017 -0.00153 2.12643 A17 2.12775 -0.00017 -0.00097 0.00011 -0.00086 2.12689 A18 2.02748 0.00038 0.00232 0.00007 0.00239 2.02986 A19 2.12796 -0.00021 -0.00135 -0.00017 -0.00153 2.12643 A20 2.12775 -0.00017 -0.00097 0.00011 -0.00086 2.12689 A21 2.02748 0.00038 0.00232 0.00007 0.00239 2.02986 A22 2.18549 -0.00070 -0.00440 0.00016 -0.00424 2.18125 A23 2.00831 0.00071 0.00425 0.00019 0.00445 2.01276 A24 2.08939 -0.00001 0.00015 -0.00036 -0.00021 2.08918 D1 1.11883 0.00017 -0.00031 0.00620 0.00591 1.12474 D2 -1.02038 0.00004 0.00471 0.00379 0.00851 -1.01187 D3 -3.06368 0.00028 0.00603 0.00432 0.01035 -3.05333 D4 -1.02038 0.00004 0.00471 0.00379 0.00851 -1.01187 D5 3.12358 -0.00009 0.00972 0.00139 0.01111 3.13469 D6 1.08028 0.00015 0.01105 0.00192 0.01295 1.09324 D7 -3.06368 0.00028 0.00603 0.00432 0.01035 -3.05333 D8 1.08028 0.00015 0.01105 0.00192 0.01295 1.09324 D9 -0.96301 0.00039 0.01237 0.00245 0.01479 -0.94822 D10 -2.06427 -0.00017 -0.08494 0.00037 -0.08457 -2.14884 D11 1.07546 -0.00021 -0.08218 -0.00046 -0.08265 0.99281 D12 0.06925 -0.00008 -0.08735 0.00167 -0.08567 -0.01643 D13 -3.07420 -0.00012 -0.08459 0.00083 -0.08376 3.12522 D14 2.12811 -0.00038 -0.09318 0.00306 -0.09012 2.03799 D15 -1.01534 -0.00042 -0.09043 0.00222 -0.08821 -1.10355 D16 -2.06427 -0.00017 -0.08494 0.00037 -0.08457 -2.14884 D17 1.07546 -0.00021 -0.08218 -0.00046 -0.08265 0.99281 D18 0.06925 -0.00008 -0.08735 0.00167 -0.08567 -0.01643 D19 -3.07420 -0.00012 -0.08459 0.00083 -0.08376 3.12522 D20 2.12811 -0.00038 -0.09318 0.00306 -0.09012 2.03799 D21 -1.01534 -0.00042 -0.09043 0.00222 -0.08821 -1.10355 D22 3.13645 0.00003 0.00753 -0.00079 0.00674 -3.14000 D23 -0.00140 0.00002 0.00726 -0.00115 0.00611 0.00471 D24 -0.00321 0.00007 0.00467 0.00008 0.00475 0.00154 D25 -3.14105 0.00006 0.00440 -0.00028 0.00411 -3.13694 D26 3.13645 0.00003 0.00753 -0.00079 0.00674 -3.14000 D27 -0.00321 0.00007 0.00467 0.00008 0.00475 0.00154 D28 -0.00140 0.00002 0.00726 -0.00115 0.00611 0.00471 D29 -3.14105 0.00006 0.00440 -0.00028 0.00411 -3.13694 Item Value Threshold Converged? Maximum Force 0.001602 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.251811 0.001800 NO RMS Displacement 0.073305 0.001200 NO Predicted change in Energy=-1.747579D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332760 0.563578 -1.141813 2 6 0 -1.027228 0.711866 -0.412474 3 6 0 -0.875717 0.649186 1.087022 4 6 0 -1.493188 -0.207083 1.872364 5 6 0 2.149261 -0.997844 -0.404010 6 6 0 0.953496 -0.792032 -0.912946 7 1 0 1.010481 1.343102 -0.809775 8 1 0 0.167973 0.706886 -2.206602 9 1 0 -1.707252 -0.063430 -0.749664 10 1 0 -1.461687 1.669116 -0.688852 11 1 0 -0.203598 1.374889 1.512783 12 1 0 -1.348843 -0.205681 2.935859 13 1 0 -2.167652 -0.948249 1.484347 14 1 0 2.542531 -1.986617 -0.264272 15 1 0 2.784997 -0.185550 -0.102671 16 1 0 0.343667 -1.632136 -1.199296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550320 0.000000 3 C 2.536819 1.508434 0.000000 4 C 3.607391 2.506406 1.315762 0.000000 5 C 2.506406 3.607391 3.753183 4.367450 0.000000 6 C 1.508434 2.536819 3.069692 3.753183 1.315762 7 H 1.084995 2.169923 2.763531 3.983127 2.634671 8 H 1.086953 2.155789 3.455514 4.498084 3.175051 9 H 2.169923 1.084995 2.138385 2.634671 3.983127 10 H 2.155789 1.086953 2.130105 3.175051 4.498084 11 H 2.827152 2.196493 1.076876 2.072432 3.852260 12 H 4.477383 3.486640 2.091134 1.073247 4.900917 13 H 3.928663 2.766672 2.092549 1.074610 4.712122 14 H 3.486640 4.477383 4.523038 4.900917 1.073247 15 H 2.766672 3.928663 3.938653 4.712122 1.074610 16 H 2.196493 2.827152 3.452329 3.852260 2.072432 6 7 8 9 10 6 C 0.000000 7 H 2.138385 0.000000 8 H 2.130105 1.750919 0.000000 9 H 2.763531 3.060722 2.496502 0.000000 10 H 3.455514 2.496502 2.425952 1.750919 0.000000 11 H 3.452329 2.620930 3.797120 3.073826 2.552755 12 H 4.523038 4.689873 5.438604 3.705641 4.082417 13 H 3.938653 4.540244 4.670944 2.446565 3.474447 14 H 2.091134 3.705641 4.082417 4.689873 5.438604 15 H 2.092549 2.446565 3.474447 4.540244 4.670944 16 H 1.076876 3.073826 2.552755 2.620930 3.797120 11 12 13 14 15 11 H 0.000000 12 H 2.415560 0.000000 13 H 3.042250 1.824485 0.000000 14 H 4.690295 5.343722 5.130468 0.000000 15 H 3.738498 5.130468 5.256336 1.824485 0.000000 16 H 4.086205 4.690295 3.738498 2.415560 3.042250 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257463 -0.731154 1.076697 2 6 0 0.257463 0.731154 1.076697 3 6 0 -0.257463 1.513098 -0.106007 4 6 0 0.498190 2.126138 -0.991670 5 6 0 -0.498190 -2.126138 -0.991670 6 6 0 0.257463 -1.513098 -0.106007 7 1 0 -1.342446 -0.734740 1.080223 8 1 0 0.072933 -1.210781 1.994446 9 1 0 1.342446 0.734740 1.080223 10 1 0 -0.072933 1.210781 1.994446 11 1 0 -1.329420 1.551422 -0.201405 12 1 0 0.077081 2.670749 -1.815032 13 1 0 1.570990 2.106954 -0.932356 14 1 0 -0.077081 -2.670749 -1.815032 15 1 0 -1.570990 -2.106954 -0.932356 16 1 0 1.329420 -1.551422 -0.201405 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7104484 2.1990312 1.7896294 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.8017905098 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691663918 A.U. after 10 cycles Convg = 0.8014D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000319849 -0.000177141 -0.000304638 2 6 -0.000327657 0.000191480 0.000287163 3 6 -0.000068395 -0.000187997 0.000015936 4 6 0.000035971 0.000124347 -0.000126431 5 6 -0.000137306 0.000061762 -0.000100366 6 6 0.000135021 0.000065634 0.000133178 7 1 -0.000048006 -0.000066513 0.000086441 8 1 0.000001893 0.000060371 -0.000012604 9 1 0.000105054 -0.000038260 0.000041238 10 1 -0.000031139 -0.000006660 -0.000052850 11 1 0.000020620 -0.000043662 -0.000039641 12 1 -0.000009658 0.000003278 0.000032909 13 1 0.000019517 0.000017144 0.000004884 14 1 0.000022017 -0.000025975 -0.000005249 15 1 -0.000019738 -0.000016738 -0.000005380 16 1 -0.000018043 0.000038929 0.000045408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327657 RMS 0.000116064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000306785 RMS 0.000057711 Search for a local minimum. Step number 17 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 14 15 16 17 DE= -1.62D-04 DEPred=-1.75D-04 R= 9.25D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.25D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00168 0.00493 0.00806 0.01693 0.01723 Eigenvalues --- 0.02922 0.02922 0.02932 0.03151 0.04273 Eigenvalues --- 0.04369 0.05562 0.05648 0.09270 0.09304 Eigenvalues --- 0.12799 0.13603 0.15094 0.16000 0.16000 Eigenvalues --- 0.16000 0.16155 0.16412 0.21940 0.21964 Eigenvalues --- 0.22000 0.25273 0.30451 0.32284 0.32284 Eigenvalues --- 0.32436 0.32591 0.32694 0.33568 0.33670 Eigenvalues --- 0.33682 0.33682 0.33682 0.34218 0.38746 Eigenvalues --- 0.57883 0.716471000.000001000.000001000.00000 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: 17 16 15 14 RFO step: Lambda=-6.68761370D-07. DIIS coeffs: 0.85793 0.00086 0.07115 0.07005 Iteration 1 RMS(Cart)= 0.01227360 RMS(Int)= 0.00005703 Iteration 2 RMS(Cart)= 0.00008200 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 ClnCor: largest displacement from symmetrization is 1.72D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92968 0.00031 -0.00079 0.00123 0.00044 2.93012 R2 2.85053 -0.00011 0.00036 -0.00040 -0.00004 2.85049 R3 2.05034 -0.00005 -0.00002 -0.00010 -0.00011 2.05023 R4 2.05404 0.00002 -0.00013 0.00022 0.00010 2.05414 R5 2.85053 -0.00011 0.00036 -0.00040 -0.00004 2.85049 R6 2.05034 -0.00005 -0.00002 -0.00010 -0.00011 2.05023 R7 2.05404 0.00002 -0.00013 0.00022 0.00010 2.05414 R8 2.48643 -0.00017 0.00024 -0.00046 -0.00022 2.48621 R9 2.03500 -0.00003 -0.00016 0.00005 -0.00010 2.03490 R10 2.02814 0.00003 -0.00017 0.00029 0.00012 2.02826 R11 2.03072 -0.00003 -0.00013 0.00009 -0.00003 2.03068 R12 2.48643 -0.00017 0.00024 -0.00046 -0.00022 2.48621 R13 2.02814 0.00003 -0.00017 0.00029 0.00012 2.02826 R14 2.03072 -0.00003 -0.00013 0.00009 -0.00003 2.03068 R15 2.03500 -0.00003 -0.00016 0.00005 -0.00010 2.03490 A1 1.95581 0.00000 0.00030 -0.00046 -0.00016 1.95565 A2 1.91267 -0.00003 -0.00006 -0.00047 -0.00053 1.91214 A3 1.89151 -0.00001 0.00070 -0.00017 0.00053 1.89204 A4 1.92005 -0.00002 -0.00071 -0.00004 -0.00075 1.91930 A5 1.90658 0.00005 0.00006 0.00074 0.00081 1.90738 A6 1.87524 0.00002 -0.00030 0.00045 0.00015 1.87539 A7 1.95581 0.00000 0.00030 -0.00046 -0.00016 1.95565 A8 1.91267 -0.00003 -0.00006 -0.00047 -0.00053 1.91214 A9 1.89151 -0.00001 0.00070 -0.00017 0.00053 1.89204 A10 1.92005 -0.00002 -0.00071 -0.00004 -0.00075 1.91930 A11 1.90658 0.00005 0.00006 0.00074 0.00081 1.90738 A12 1.87524 0.00002 -0.00030 0.00045 0.00015 1.87539 A13 2.18125 0.00002 -0.00031 0.00036 0.00005 2.18130 A14 2.01276 -0.00003 0.00024 -0.00041 -0.00017 2.01259 A15 2.08918 0.00002 0.00008 0.00005 0.00012 2.08930 A16 2.12643 0.00001 -0.00003 0.00007 0.00004 2.12648 A17 2.12689 -0.00001 -0.00002 0.00005 0.00002 2.12691 A18 2.02986 0.00000 0.00005 -0.00012 -0.00007 2.02979 A19 2.12643 0.00001 -0.00003 0.00007 0.00004 2.12648 A20 2.12689 -0.00001 -0.00002 0.00005 0.00002 2.12691 A21 2.02986 0.00000 0.00005 -0.00012 -0.00007 2.02979 A22 2.18125 0.00002 -0.00031 0.00036 0.00005 2.18130 A23 2.01276 -0.00003 0.00024 -0.00041 -0.00017 2.01259 A24 2.08918 0.00002 0.00008 0.00005 0.00012 2.08930 D1 1.12474 -0.00006 -0.00197 -0.00257 -0.00453 1.12021 D2 -1.01187 -0.00001 -0.00123 -0.00187 -0.00309 -1.01496 D3 -3.05333 -0.00001 -0.00122 -0.00205 -0.00327 -3.05660 D4 -1.01187 -0.00001 -0.00123 -0.00187 -0.00309 -1.01496 D5 3.13469 0.00004 -0.00048 -0.00117 -0.00165 3.13305 D6 1.09324 0.00004 -0.00048 -0.00135 -0.00183 1.09141 D7 -3.05333 -0.00001 -0.00122 -0.00205 -0.00327 -3.05660 D8 1.09324 0.00004 -0.00048 -0.00135 -0.00183 1.09141 D9 -0.94822 0.00004 -0.00048 -0.00153 -0.00201 -0.95023 D10 -2.14884 -0.00001 -0.01286 -0.00147 -0.01434 -2.16318 D11 0.99281 0.00000 -0.01237 -0.00116 -0.01354 0.97927 D12 -0.01643 -0.00006 -0.01324 -0.00242 -0.01566 -0.03208 D13 3.12522 -0.00006 -0.01275 -0.00211 -0.01486 3.11037 D14 2.03799 -0.00003 -0.01398 -0.00146 -0.01544 2.02255 D15 -1.10355 -0.00002 -0.01349 -0.00114 -0.01464 -1.11818 D16 -2.14884 -0.00001 -0.01286 -0.00147 -0.01434 -2.16318 D17 0.99281 0.00000 -0.01237 -0.00116 -0.01354 0.97927 D18 -0.01643 -0.00006 -0.01324 -0.00242 -0.01566 -0.03208 D19 3.12522 -0.00006 -0.01275 -0.00211 -0.01486 3.11037 D20 2.03799 -0.00003 -0.01398 -0.00146 -0.01544 2.02255 D21 -1.10355 -0.00002 -0.01349 -0.00114 -0.01464 -1.11818 D22 -3.14000 0.00001 0.00085 0.00056 0.00141 -3.13859 D23 0.00471 0.00001 0.00081 0.00038 0.00119 0.00591 D24 0.00154 0.00001 0.00035 0.00023 0.00058 0.00211 D25 -3.13694 0.00000 0.00031 0.00005 0.00036 -3.13658 D26 -3.14000 0.00001 0.00085 0.00056 0.00141 -3.13859 D27 0.00154 0.00001 0.00035 0.00023 0.00058 0.00211 D28 0.00471 0.00001 0.00081 0.00038 0.00119 0.00591 D29 -3.13694 0.00000 0.00031 0.00005 0.00036 -3.13658 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.043070 0.001800 NO RMS Displacement 0.012253 0.001200 NO Predicted change in Energy=-3.289255D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333844 0.562518 -1.139823 2 6 0 -1.026717 0.709995 -0.410893 3 6 0 -0.875941 0.643890 1.088511 4 6 0 -1.505835 -0.203658 1.873251 5 6 0 2.158295 -0.994632 -0.412986 6 6 0 0.956456 -0.791761 -0.908312 7 1 0 1.010320 1.342969 -0.807620 8 1 0 0.169799 0.704889 -2.204904 9 1 0 -1.706045 -0.065217 -0.749479 10 1 0 -1.461531 1.667475 -0.686116 11 1 0 -0.193668 1.359757 1.514634 12 1 0 -1.362290 -0.204395 2.936917 13 1 0 -2.190444 -0.935165 1.484721 14 1 0 2.553113 -1.982640 -0.271743 15 1 0 2.797986 -0.180632 -0.124985 16 1 0 0.342661 -1.633393 -1.181174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550552 0.000000 3 C 2.536863 1.508414 0.000000 4 C 3.612486 2.506318 1.315645 0.000000 5 C 2.506318 3.612486 3.761095 4.390713 0.000000 6 C 1.508414 2.536863 3.066933 3.761095 1.315645 7 H 1.084934 2.169692 2.764418 3.988754 2.634001 8 H 1.087004 2.156421 3.455991 4.501616 3.170719 9 H 2.169692 1.084934 2.137782 2.634001 3.988754 10 H 2.156421 1.087004 2.130713 3.170719 4.501616 11 H 2.821347 2.196318 1.076821 2.072355 3.845854 12 H 4.481610 3.486624 2.091107 1.073309 4.923499 13 H 3.937425 2.766616 2.092442 1.074591 4.745140 14 H 3.486624 4.481610 4.528506 4.923499 1.073309 15 H 2.766616 3.937425 3.956027 4.745140 1.074591 16 H 2.196318 2.821347 3.438384 3.845854 2.072355 6 7 8 9 10 6 C 0.000000 7 H 2.137782 0.000000 8 H 2.130713 1.751007 0.000000 9 H 2.764418 3.060230 2.496020 0.000000 10 H 3.455991 2.496020 2.427865 1.751007 0.000000 11 H 3.438384 2.615862 3.794196 3.073116 2.558411 12 H 4.528506 4.695229 5.441729 3.705004 4.079229 13 H 3.956027 4.548584 4.676949 2.446038 3.466638 14 H 2.091107 3.705004 4.079229 4.695229 5.441729 15 H 2.092442 2.446038 3.466638 4.548584 4.676949 16 H 1.076821 3.073116 2.558411 2.615862 3.794196 11 12 13 14 15 11 H 0.000000 12 H 2.415603 0.000000 13 H 3.042150 1.824482 0.000000 14 H 4.680552 5.365449 5.165627 0.000000 15 H 3.743146 5.165627 5.295744 1.824482 0.000000 16 H 4.063739 4.680552 3.743146 2.415603 3.042150 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256688 -0.731549 1.074492 2 6 0 0.256688 0.731549 1.074492 3 6 0 -0.256688 1.511830 -0.109957 4 6 0 0.499519 2.137773 -0.985896 5 6 0 -0.499519 -2.137773 -0.985896 6 6 0 0.256688 -1.511830 -0.109957 7 1 0 -1.341606 -0.735762 1.078860 8 1 0 0.074868 -1.211621 1.991650 9 1 0 1.341606 0.735762 1.078860 10 1 0 -0.074868 1.211621 1.991650 11 1 0 -1.328076 1.537761 -0.214833 12 1 0 0.079418 2.681549 -1.810405 13 1 0 1.571883 2.130824 -0.917105 14 1 0 -0.079418 -2.681549 -1.810405 15 1 0 -1.571883 -2.130824 -0.917105 16 1 0 1.328076 -1.537761 -0.214833 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7454378 2.1860673 1.7836202 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.7325837862 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691666949 A.U. after 10 cycles Convg = 0.3643D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155722 -0.000032188 -0.000056684 2 6 -0.000136968 -0.000002254 0.000098656 3 6 0.000026572 0.000029576 -0.000055819 4 6 -0.000011744 -0.000005756 0.000016709 5 6 0.000019466 -0.000008426 0.000000573 6 6 -0.000059118 0.000030198 -0.000017022 7 1 -0.000005877 0.000022285 0.000009519 8 1 -0.000019551 -0.000010101 0.000032138 9 1 0.000000441 -0.000012301 -0.000021685 10 1 0.000034670 -0.000017668 0.000001702 11 1 0.000000507 0.000002953 0.000009697 12 1 0.000005279 -0.000005323 -0.000018926 13 1 -0.000001447 0.000002532 -0.000000149 14 1 -0.000011099 0.000016012 0.000005900 15 1 0.000000076 -0.000000014 -0.000002920 16 1 0.000003071 -0.000009525 -0.000001688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155722 RMS 0.000038896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000085963 RMS 0.000017567 Search for a local minimum. Step number 18 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 14 15 16 17 18 DE= -3.03D-06 DEPred=-3.29D-06 R= 9.22D-01 SS= 1.41D+00 RLast= 5.20D-02 DXNew= 8.4853D-01 1.5590D-01 Trust test= 9.22D-01 RLast= 5.20D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00177 0.00484 0.00806 0.01693 0.01725 Eigenvalues --- 0.02922 0.02922 0.02936 0.03167 0.04275 Eigenvalues --- 0.04654 0.05562 0.05641 0.09130 0.09302 Eigenvalues --- 0.12798 0.13611 0.15073 0.16000 0.16000 Eigenvalues --- 0.16000 0.16189 0.16428 0.21687 0.21964 Eigenvalues --- 0.22000 0.25060 0.29575 0.32284 0.32284 Eigenvalues --- 0.32492 0.32666 0.32694 0.33673 0.33682 Eigenvalues --- 0.33682 0.33682 0.33728 0.34242 0.39021 Eigenvalues --- 0.57883 0.720361000.000001000.000001000.00000 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: 18 17 16 15 14 RFO step: Lambda=-4.70516817D-08. DIIS coeffs: 1.06130 -0.00144 -0.02730 -0.00536 -0.02719 Iteration 1 RMS(Cart)= 0.00042552 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000076 ClnCor: largest displacement from symmetrization is 1.55D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93012 0.00009 0.00026 0.00016 0.00041 2.93053 R2 2.85049 -0.00005 -0.00003 -0.00016 -0.00019 2.85030 R3 2.05023 0.00002 -0.00001 0.00004 0.00003 2.05025 R4 2.05414 -0.00003 0.00000 -0.00009 -0.00009 2.05405 R5 2.85049 -0.00005 -0.00003 -0.00016 -0.00019 2.85030 R6 2.05023 0.00002 -0.00001 0.00004 0.00003 2.05025 R7 2.05414 -0.00003 0.00000 -0.00009 -0.00009 2.05405 R8 2.48621 0.00001 -0.00001 0.00002 0.00001 2.48622 R9 2.03490 0.00001 0.00002 -0.00002 0.00000 2.03490 R10 2.02826 -0.00002 0.00002 -0.00008 -0.00005 2.02821 R11 2.03068 0.00000 0.00002 -0.00004 -0.00001 2.03067 R12 2.48621 0.00001 -0.00001 0.00002 0.00001 2.48622 R13 2.02826 -0.00002 0.00002 -0.00008 -0.00005 2.02821 R14 2.03068 0.00000 0.00002 -0.00004 -0.00001 2.03067 R15 2.03490 0.00001 0.00002 -0.00002 0.00000 2.03490 A1 1.95565 -0.00002 -0.00008 -0.00007 -0.00015 1.95550 A2 1.91214 0.00000 -0.00002 -0.00006 -0.00008 1.91206 A3 1.89204 -0.00001 -0.00015 -0.00009 -0.00024 1.89181 A4 1.91930 0.00002 0.00018 0.00007 0.00025 1.91955 A5 1.90738 0.00001 -0.00001 0.00006 0.00004 1.90743 A6 1.87539 0.00001 0.00009 0.00009 0.00018 1.87557 A7 1.95565 -0.00002 -0.00008 -0.00007 -0.00015 1.95550 A8 1.91214 0.00000 -0.00002 -0.00006 -0.00008 1.91206 A9 1.89204 -0.00001 -0.00015 -0.00009 -0.00024 1.89181 A10 1.91930 0.00002 0.00018 0.00007 0.00025 1.91955 A11 1.90738 0.00001 -0.00001 0.00006 0.00004 1.90743 A12 1.87539 0.00001 0.00009 0.00009 0.00018 1.87557 A13 2.18130 -0.00002 0.00012 -0.00016 -0.00004 2.18126 A14 2.01259 0.00002 -0.00010 0.00016 0.00006 2.01264 A15 2.08930 0.00000 -0.00001 0.00000 -0.00001 2.08929 A16 2.12648 0.00000 0.00003 -0.00002 0.00001 2.12648 A17 2.12691 0.00000 0.00004 -0.00006 -0.00002 2.12689 A18 2.02979 0.00000 -0.00007 0.00009 0.00001 2.02981 A19 2.12648 0.00000 0.00003 -0.00002 0.00001 2.12648 A20 2.12691 0.00000 0.00004 -0.00006 -0.00002 2.12689 A21 2.02979 0.00000 -0.00007 0.00009 0.00001 2.02981 A22 2.18130 -0.00002 0.00012 -0.00016 -0.00004 2.18126 A23 2.01259 0.00002 -0.00010 0.00016 0.00006 2.01264 A24 2.08930 0.00000 -0.00001 0.00000 -0.00001 2.08929 D1 1.12021 0.00001 -0.00009 -0.00028 -0.00037 1.11984 D2 -1.01496 0.00000 -0.00025 -0.00028 -0.00053 -1.01549 D3 -3.05660 0.00000 -0.00026 -0.00030 -0.00057 -3.05717 D4 -1.01496 0.00000 -0.00025 -0.00028 -0.00053 -1.01549 D5 3.13305 -0.00001 -0.00041 -0.00028 -0.00069 3.13235 D6 1.09141 -0.00001 -0.00043 -0.00030 -0.00073 1.09068 D7 -3.05660 0.00000 -0.00026 -0.00030 -0.00057 -3.05717 D8 1.09141 -0.00001 -0.00043 -0.00030 -0.00073 1.09068 D9 -0.95023 0.00000 -0.00044 -0.00033 -0.00077 -0.95100 D10 -2.16318 0.00000 -0.00012 -0.00007 -0.00019 -2.16337 D11 0.97927 -0.00001 -0.00016 -0.00011 -0.00027 0.97901 D12 -0.03208 -0.00001 -0.00007 -0.00015 -0.00022 -0.03231 D13 3.11037 -0.00001 -0.00011 -0.00019 -0.00030 3.11007 D14 2.02255 0.00002 0.00013 0.00004 0.00017 2.02272 D15 -1.11818 0.00001 0.00010 0.00000 0.00010 -1.11809 D16 -2.16318 0.00000 -0.00012 -0.00007 -0.00019 -2.16337 D17 0.97927 -0.00001 -0.00016 -0.00011 -0.00027 0.97901 D18 -0.03208 -0.00001 -0.00007 -0.00015 -0.00022 -0.03231 D19 3.11037 -0.00001 -0.00011 -0.00019 -0.00030 3.11007 D20 2.02255 0.00002 0.00013 0.00004 0.00017 2.02272 D21 -1.11818 0.00001 0.00010 0.00000 0.00010 -1.11809 D22 -3.13859 -0.00001 -0.00010 -0.00020 -0.00030 -3.13888 D23 0.00591 0.00000 -0.00014 0.00002 -0.00011 0.00579 D24 0.00211 -0.00001 -0.00006 -0.00016 -0.00022 0.00189 D25 -3.13658 0.00000 -0.00010 0.00007 -0.00004 -3.13662 D26 -3.13859 -0.00001 -0.00010 -0.00020 -0.00030 -3.13888 D27 0.00211 -0.00001 -0.00006 -0.00016 -0.00022 0.00189 D28 0.00591 0.00000 -0.00014 0.00002 -0.00011 0.00579 D29 -3.13658 0.00000 -0.00010 0.00007 -0.00004 -3.13662 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001300 0.001800 YES RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-5.965779D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5506 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.5084 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0849 -DE/DX = 0.0 ! ! R4 R(1,8) 1.087 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5084 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0849 -DE/DX = 0.0 ! ! R7 R(2,10) 1.087 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3156 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0768 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0733 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0746 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3156 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0733 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0768 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.0506 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.5574 -DE/DX = 0.0 ! ! A3 A(2,1,8) 108.406 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.9677 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.285 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.4516 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0506 -DE/DX = 0.0 ! ! A8 A(1,2,9) 109.5574 -DE/DX = 0.0 ! ! A9 A(1,2,10) 108.406 -DE/DX = 0.0 ! ! A10 A(3,2,9) 109.9677 -DE/DX = 0.0 ! ! A11 A(3,2,10) 109.285 -DE/DX = 0.0 ! ! A12 A(9,2,10) 107.4516 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.9793 -DE/DX = 0.0 ! ! A14 A(2,3,11) 115.3126 -DE/DX = 0.0 ! ! A15 A(4,3,11) 119.708 -DE/DX = 0.0 ! ! A16 A(3,4,12) 121.8381 -DE/DX = 0.0 ! ! A17 A(3,4,13) 121.8632 -DE/DX = 0.0 ! ! A18 A(12,4,13) 116.2986 -DE/DX = 0.0 ! ! A19 A(6,5,14) 121.8381 -DE/DX = 0.0 ! ! A20 A(6,5,15) 121.8632 -DE/DX = 0.0 ! ! A21 A(14,5,15) 116.2986 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.9793 -DE/DX = 0.0 ! ! A23 A(1,6,16) 115.3126 -DE/DX = 0.0 ! ! A24 A(5,6,16) 119.708 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1835 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -58.1531 -DE/DX = 0.0 ! ! D3 D(6,1,2,10) -175.1304 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -58.1531 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) 179.5103 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) 62.533 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) -175.1304 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) 62.533 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) -54.4443 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -123.941 -DE/DX = 0.0 ! ! D11 D(2,1,6,16) 56.1082 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -1.8382 -DE/DX = 0.0 ! ! D13 D(7,1,6,16) 178.2109 -DE/DX = 0.0 ! ! D14 D(8,1,6,5) 115.8837 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) -64.0671 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -123.941 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) 56.1082 -DE/DX = 0.0 ! ! D18 D(9,2,3,4) -1.8382 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) 178.2109 -DE/DX = 0.0 ! ! D20 D(10,2,3,4) 115.8837 -DE/DX = 0.0 ! ! D21 D(10,2,3,11) -64.0671 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) -179.8277 -DE/DX = 0.0 ! ! D23 D(2,3,4,13) 0.3384 -DE/DX = 0.0 ! ! D24 D(11,3,4,12) 0.1212 -DE/DX = 0.0 ! ! D25 D(11,3,4,13) -179.7128 -DE/DX = 0.0 ! ! D26 D(14,5,6,1) -179.8277 -DE/DX = 0.0 ! ! D27 D(14,5,6,16) 0.1212 -DE/DX = 0.0 ! ! D28 D(15,5,6,1) 0.3384 -DE/DX = 0.0 ! ! D29 D(15,5,6,16) -179.7128 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333844 0.562518 -1.139823 2 6 0 -1.026717 0.709995 -0.410893 3 6 0 -0.875941 0.643890 1.088511 4 6 0 -1.505835 -0.203658 1.873251 5 6 0 2.158295 -0.994632 -0.412986 6 6 0 0.956456 -0.791761 -0.908312 7 1 0 1.010320 1.342969 -0.807620 8 1 0 0.169799 0.704889 -2.204904 9 1 0 -1.706045 -0.065217 -0.749479 10 1 0 -1.461531 1.667475 -0.686116 11 1 0 -0.193668 1.359757 1.514634 12 1 0 -1.362290 -0.204395 2.936917 13 1 0 -2.190444 -0.935165 1.484721 14 1 0 2.553113 -1.982640 -0.271743 15 1 0 2.797986 -0.180632 -0.124985 16 1 0 0.342661 -1.633393 -1.181174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550552 0.000000 3 C 2.536863 1.508414 0.000000 4 C 3.612486 2.506318 1.315645 0.000000 5 C 2.506318 3.612486 3.761095 4.390713 0.000000 6 C 1.508414 2.536863 3.066933 3.761095 1.315645 7 H 1.084934 2.169692 2.764418 3.988754 2.634001 8 H 1.087004 2.156421 3.455991 4.501616 3.170719 9 H 2.169692 1.084934 2.137782 2.634001 3.988754 10 H 2.156421 1.087004 2.130713 3.170719 4.501616 11 H 2.821347 2.196318 1.076821 2.072355 3.845854 12 H 4.481610 3.486624 2.091107 1.073309 4.923499 13 H 3.937425 2.766616 2.092442 1.074591 4.745140 14 H 3.486624 4.481610 4.528506 4.923499 1.073309 15 H 2.766616 3.937425 3.956027 4.745140 1.074591 16 H 2.196318 2.821347 3.438384 3.845854 2.072355 6 7 8 9 10 6 C 0.000000 7 H 2.137782 0.000000 8 H 2.130713 1.751007 0.000000 9 H 2.764418 3.060230 2.496020 0.000000 10 H 3.455991 2.496020 2.427865 1.751007 0.000000 11 H 3.438384 2.615862 3.794196 3.073116 2.558411 12 H 4.528506 4.695229 5.441729 3.705004 4.079229 13 H 3.956027 4.548584 4.676949 2.446038 3.466638 14 H 2.091107 3.705004 4.079229 4.695229 5.441729 15 H 2.092442 2.446038 3.466638 4.548584 4.676949 16 H 1.076821 3.073116 2.558411 2.615862 3.794196 11 12 13 14 15 11 H 0.000000 12 H 2.415603 0.000000 13 H 3.042150 1.824482 0.000000 14 H 4.680552 5.365449 5.165627 0.000000 15 H 3.743146 5.165627 5.295744 1.824482 0.000000 16 H 4.063739 4.680552 3.743146 2.415603 3.042150 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256688 -0.731549 1.074492 2 6 0 0.256688 0.731549 1.074492 3 6 0 -0.256688 1.511830 -0.109957 4 6 0 0.499519 2.137773 -0.985896 5 6 0 -0.499519 -2.137773 -0.985896 6 6 0 0.256688 -1.511830 -0.109957 7 1 0 -1.341606 -0.735762 1.078860 8 1 0 0.074868 -1.211621 1.991650 9 1 0 1.341606 0.735762 1.078860 10 1 0 -0.074868 1.211621 1.991650 11 1 0 -1.328076 1.537761 -0.214833 12 1 0 0.079418 2.681549 -1.810405 13 1 0 1.571883 2.130824 -0.917105 14 1 0 -0.079418 -2.681549 -1.810405 15 1 0 -1.571883 -2.130824 -0.917105 16 1 0 1.328076 -1.537761 -0.214833 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7454378 2.1860673 1.7836202 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97735 -0.86485 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64665 -0.63625 -0.59999 Alpha occ. eigenvalues -- -0.59900 -0.55354 -0.52382 -0.50004 -0.47370 Alpha occ. eigenvalues -- -0.46618 -0.36012 -0.35784 Alpha virt. eigenvalues -- 0.19003 0.19677 0.28444 0.28764 0.30651 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36478 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38902 0.44028 0.50062 0.52802 Alpha virt. eigenvalues -- 0.59282 0.61878 0.84680 0.90488 0.93241 Alpha virt. eigenvalues -- 0.94761 0.94785 1.01705 1.02381 1.05187 Alpha virt. eigenvalues -- 1.08794 1.09202 1.12181 1.12277 1.14996 Alpha virt. eigenvalues -- 1.19762 1.23013 1.27926 1.30672 1.34603 Alpha virt. eigenvalues -- 1.35056 1.37255 1.40326 1.40427 1.44114 Alpha virt. eigenvalues -- 1.46237 1.48686 1.62136 1.62820 1.65842 Alpha virt. eigenvalues -- 1.72962 1.76960 1.97847 2.18673 2.25568 Alpha virt. eigenvalues -- 2.49054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458659 0.248339 -0.090293 0.000851 -0.078319 0.267118 2 C 0.248339 5.458659 0.267118 -0.078319 0.000851 -0.090293 3 C -0.090293 0.267118 5.266676 0.549023 0.000695 0.001770 4 C 0.000851 -0.078319 0.549023 5.187643 -0.000064 0.000695 5 C -0.078319 0.000851 0.000695 -0.000064 5.187643 0.549023 6 C 0.267118 -0.090293 0.001770 0.000695 0.549023 5.266676 7 H 0.391213 -0.041210 -0.001263 0.000081 0.001955 -0.050545 8 H 0.387708 -0.045017 0.003922 -0.000049 0.000531 -0.048808 9 H -0.041210 0.391213 -0.050545 0.001955 0.000081 -0.001263 10 H -0.045017 0.387708 -0.048808 0.000531 -0.000049 0.003922 11 H -0.000401 -0.041270 0.398144 -0.040209 0.000059 0.000186 12 H -0.000071 0.002630 -0.051146 0.396372 0.000004 0.000006 13 H 0.000001 -0.001965 -0.055065 0.399974 0.000000 0.000027 14 H 0.002630 -0.000071 0.000006 0.000004 0.396372 -0.051146 15 H -0.001965 0.000001 0.000027 0.000000 0.399974 -0.055065 16 H -0.041270 -0.000401 0.000186 0.000059 -0.040209 0.398144 7 8 9 10 11 12 1 C 0.391213 0.387708 -0.041210 -0.045017 -0.000401 -0.000071 2 C -0.041210 -0.045017 0.391213 0.387708 -0.041270 0.002630 3 C -0.001263 0.003922 -0.050545 -0.048808 0.398144 -0.051146 4 C 0.000081 -0.000049 0.001955 0.000531 -0.040209 0.396372 5 C 0.001955 0.000531 0.000081 -0.000049 0.000059 0.000004 6 C -0.050545 -0.048808 -0.001263 0.003922 0.000186 0.000006 7 H 0.501046 -0.023234 0.002910 -0.001294 0.001947 0.000001 8 H -0.023234 0.503812 -0.001294 -0.001411 -0.000024 0.000001 9 H 0.002910 -0.001294 0.501046 -0.023234 0.002269 0.000056 10 H -0.001294 -0.001411 -0.023234 0.503812 -0.000154 -0.000064 11 H 0.001947 -0.000024 0.002269 -0.000154 0.461047 -0.002166 12 H 0.000001 0.000001 0.000056 -0.000064 -0.002166 0.467188 13 H 0.000004 0.000000 0.002359 0.000080 0.002328 -0.021818 14 H 0.000056 -0.000064 0.000001 0.000001 0.000001 0.000000 15 H 0.002359 0.000080 0.000004 0.000000 0.000028 0.000000 16 H 0.002269 -0.000154 0.001947 -0.000024 0.000019 0.000001 13 14 15 16 1 C 0.000001 0.002630 -0.001965 -0.041270 2 C -0.001965 -0.000071 0.000001 -0.000401 3 C -0.055065 0.000006 0.000027 0.000186 4 C 0.399974 0.000004 0.000000 0.000059 5 C 0.000000 0.396372 0.399974 -0.040209 6 C 0.000027 -0.051146 -0.055065 0.398144 7 H 0.000004 0.000056 0.002359 0.002269 8 H 0.000000 -0.000064 0.000080 -0.000154 9 H 0.002359 0.000001 0.000004 0.001947 10 H 0.000080 0.000001 0.000000 -0.000024 11 H 0.002328 0.000001 0.000028 0.000019 12 H -0.021818 0.000000 0.000000 0.000001 13 H 0.471998 0.000000 0.000000 0.000028 14 H 0.000000 0.467188 -0.021818 -0.002166 15 H 0.000000 -0.021818 0.471998 0.002328 16 H 0.000028 -0.002166 0.002328 0.461047 Mulliken atomic charges: 1 1 C -0.457972 2 C -0.457972 3 C -0.190444 4 C -0.418546 5 C -0.418546 6 C -0.190444 7 H 0.213706 8 H 0.224004 9 H 0.213706 10 H 0.224004 11 H 0.218198 12 H 0.209006 13 H 0.202049 14 H 0.209006 15 H 0.202049 16 H 0.218198 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020262 2 C -0.020262 3 C 0.027753 4 C -0.007491 5 C -0.007491 6 C 0.027753 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.9120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3805 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3028 YY= -41.7968 ZZ= -38.3925 XY= -0.1593 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5279 YY= -2.9661 ZZ= 0.4382 XY= -0.1593 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2438 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9300 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1617 XYZ= -0.7350 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9637 YYYY= -702.9669 ZZZZ= -250.2726 XXXY= -34.7282 XXXZ= 0.0000 YYYX= -40.9953 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.2075 XXZZ= -62.3024 YYZZ= -134.0445 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -14.5245 N-N= 2.187325837862D+02 E-N=-9.757160268632D+02 KE= 2.312792082200D+02 Symmetry A KE= 1.166992623207D+02 Symmetry B KE= 1.145799458993D+02 1|1|UNPC-CH-LAPTOP-21|FOpt|RHF|3-21G|C6H10|JDP07|10-Dec-2009|0||# opt hf/3-21g geom=connectivity||gauche cope optimisation||0,1|C,0.33384371 17,0.562517914,-1.1398226122|C,-1.0267165522,0.7099954083,-0.410892811 8|C,-0.8759414757,0.6438904095,1.0885107721|C,-1.5058352133,-0.2036579 442,1.8732505953|C,2.158294537,-0.9946318614,-0.4129856241|C,0.9564560 151,-0.7917608469,-0.908312225|H,1.0103197286,1.3429692548,-0.80762032 05|H,0.1697986646,0.7048886946,-2.2049039521|H,-1.7060450608,-0.065217 1182,-0.7494792492|H,-1.4615310684,1.6674750002,-0.6861157122|H,-0.193 6682185,1.3597569157,1.5146337739|H,-1.3622900957,-0.2043949568,2.9369 17015|H,-2.1904438657,-0.9351648753,1.48472126|H,2.5531132594,-1.98264 03016,-0.2717429434|H,2.7979862951,-0.180631695,-0.1249845388|H,0.3426 61094,-1.6333929383,-1.1811742456||Version=IA32W-G09RevA.02|State=1-A| HF=-231.6916669|RMSD=3.643e-009|RMSF=3.890e-005|Dipole=-0.0488785,0.08 9769,-0.1093946|Quadrupole=-0.4596065,0.8723612,-0.4127547,1.2952404,1 .4137932,-0.13021|PG=C02 [X(C6H10)]||@ IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 0 hours 1 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 13:40:13 2009.