Entering Link 1 = C:\G09W\l1.exe PID= 688. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 08-Feb-2013 ****************************************** %chk=H:\homework\lab\3rd year\Computational\Mod 3\boatqst2secondircminimisation. chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- BOATQST2SECOND irc lastpoint opt -------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.2362 1.09915 0.78852 C -0.44298 -0.0961 1.41383 C 0.17444 -1.01536 2.12467 C 0.17444 -1.01536 -2.12467 C -0.44298 -0.0961 -1.41383 C 0.2362 1.09915 -0.78852 H -0.25372 2.00219 1.1379 H -1.50504 -0.17093 1.25976 H -1.50504 -0.17093 -1.25976 H 1.26156 1.13949 -1.13525 H -0.25372 2.00219 -1.1379 H 1.26156 1.13949 1.13525 H -0.35151 -1.84561 2.55611 H 1.23377 -0.97857 2.30186 H 1.23377 -0.97857 -2.30186 H -0.35151 -1.84561 -2.55611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5103 estimate D2E/DX2 ! ! R2 R(1,6) 1.577 estimate D2E/DX2 ! ! R3 R(1,7) 1.0852 estimate D2E/DX2 ! ! R4 R(1,12) 1.0831 estimate D2E/DX2 ! ! R5 R(2,3) 1.3159 estimate D2E/DX2 ! ! R6 R(2,8) 1.0758 estimate D2E/DX2 ! ! R7 R(3,4) 4.2493 estimate D2E/DX2 ! ! R8 R(3,13) 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.3159 estimate D2E/DX2 ! ! R11 R(4,15) 1.0747 estimate D2E/DX2 ! ! R12 R(4,16) 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.5103 estimate D2E/DX2 ! ! R14 R(5,9) 1.0758 estimate D2E/DX2 ! ! R15 R(6,10) 1.0831 estimate D2E/DX2 ! ! R16 R(6,11) 1.0852 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.4586 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.7998 estimate D2E/DX2 ! ! A3 A(2,1,12) 108.8234 estimate D2E/DX2 ! ! A4 A(6,1,7) 108.7815 estimate D2E/DX2 ! ! A5 A(6,1,12) 108.6697 estimate D2E/DX2 ! ! A6 A(7,1,12) 107.0574 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.4391 estimate D2E/DX2 ! ! A8 A(1,2,8) 116.0864 estimate D2E/DX2 ! ! A9 A(3,2,8) 119.4717 estimate D2E/DX2 ! ! A10 A(2,3,4) 57.3024 estimate D2E/DX2 ! ! A11 A(2,3,13) 121.8429 estimate D2E/DX2 ! ! A12 A(2,3,14) 121.8477 estimate D2E/DX2 ! ! A13 A(4,3,13) 113.7002 estimate D2E/DX2 ! ! A14 A(4,3,14) 99.4902 estimate D2E/DX2 ! ! A15 A(13,3,14) 116.3089 estimate D2E/DX2 ! ! A16 A(3,4,5) 57.3024 estimate D2E/DX2 ! ! A17 A(3,4,15) 99.4902 estimate D2E/DX2 ! ! A18 A(3,4,16) 113.7002 estimate D2E/DX2 ! ! A19 A(5,4,15) 121.8477 estimate D2E/DX2 ! ! A20 A(5,4,16) 121.8429 estimate D2E/DX2 ! ! A21 A(15,4,16) 116.3089 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.4391 estimate D2E/DX2 ! ! A23 A(4,5,9) 119.4717 estimate D2E/DX2 ! ! A24 A(6,5,9) 116.0864 estimate D2E/DX2 ! ! A25 A(1,6,5) 114.4586 estimate D2E/DX2 ! ! A26 A(1,6,10) 108.6697 estimate D2E/DX2 ! ! A27 A(1,6,11) 108.7815 estimate D2E/DX2 ! ! A28 A(5,6,10) 108.8234 estimate D2E/DX2 ! ! A29 A(5,6,11) 108.7998 estimate D2E/DX2 ! ! A30 A(10,6,11) 107.0574 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 114.0595 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -66.5549 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -124.038 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 55.3476 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -7.7161 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 171.6695 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -121.8597 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 121.9125 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -121.9125 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 116.2278 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 121.8597 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -116.2278 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -81.0032 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 179.5818 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -0.6808 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 99.6306 estimate D2E/DX2 ! ! D20 D(8,2,3,13) 0.2156 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 179.9531 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 121.8986 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -113.7594 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 113.7594 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -124.3421 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -121.8986 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 124.3421 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 81.0032 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -99.6306 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 0.6808 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -179.9531 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -179.5818 estimate D2E/DX2 ! ! D36 D(16,4,5,9) -0.2156 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -114.0595 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 7.7161 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 124.038 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 66.5549 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -171.6695 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -55.3476 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236202 1.099149 0.788519 2 6 0 -0.442979 -0.096103 1.413825 3 6 0 0.174438 -1.015355 2.124668 4 6 0 0.174438 -1.015355 -2.124668 5 6 0 -0.442979 -0.096103 -1.413825 6 6 0 0.236202 1.099149 -0.788519 7 1 0 -0.253718 2.002191 1.137896 8 1 0 -1.505044 -0.170932 1.259762 9 1 0 -1.505044 -0.170932 -1.259762 10 1 0 1.261557 1.139489 -1.135246 11 1 0 -0.253718 2.002191 -1.137896 12 1 0 1.261557 1.139489 1.135246 13 1 0 -0.351512 -1.845615 2.556105 14 1 0 1.233772 -0.978570 2.301860 15 1 0 1.233772 -0.978570 -2.301860 16 1 0 -0.351512 -1.845615 -2.556105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510273 0.000000 3 C 2.502047 1.315874 0.000000 4 C 3.600222 3.707717 4.249336 0.000000 5 C 2.596196 2.827651 3.707717 1.315874 0.000000 6 C 1.577038 2.596197 3.600222 2.502047 1.510273 7 H 1.085160 2.124805 3.203533 4.464665 3.309070 8 H 2.206153 1.075786 2.069244 3.871444 2.877786 9 H 2.973297 2.877786 3.871443 2.069244 1.075786 10 H 2.180332 3.306039 4.056134 2.608475 2.123615 11 H 2.183250 3.309070 4.464665 3.203533 2.124805 12 H 1.083143 2.123615 2.608475 4.056134 3.306039 13 H 3.484452 2.091401 1.073355 4.782843 4.339298 14 H 2.757220 2.092570 1.074681 4.551669 4.170918 15 H 3.855192 4.170918 4.551669 1.074681 2.092570 16 H 4.494836 4.339298 4.782843 1.073355 2.091401 6 7 8 9 10 6 C 0.000000 7 H 2.183250 0.000000 8 H 2.973297 2.510604 0.000000 9 H 2.206153 3.469444 2.519524 0.000000 10 H 1.083143 2.864871 3.886817 3.063787 0.000000 11 H 1.085160 2.275793 3.469444 2.510604 1.743651 12 H 2.180332 1.743651 3.063787 3.886817 2.270491 13 H 4.494836 4.102011 2.411577 4.323892 5.013872 14 H 3.855192 3.528792 3.039631 4.564925 4.037405 15 H 2.757220 4.788474 4.564925 3.039631 2.418251 16 H 3.484452 5.334868 4.323892 2.411577 3.678543 11 12 13 14 15 11 H 0.000000 12 H 2.864871 0.000000 13 H 5.334868 3.678543 0.000000 14 H 4.788474 2.418251 1.824701 0.000000 15 H 3.528792 4.037405 5.183118 4.603719 0.000000 16 H 4.102011 5.013871 5.112210 5.183118 1.824701 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195800 1.102175 0.788519 2 6 0 -0.448194 -0.112399 1.413825 3 6 0 0.195800 -1.013232 2.124668 4 6 0 0.195800 -1.013232 -2.124668 5 6 0 -0.448194 -0.112399 -1.413825 6 6 0 0.195800 1.102175 -0.788519 7 1 0 -0.320278 1.990527 1.137896 8 1 0 -1.507621 -0.218205 1.259762 9 1 0 -1.507621 -0.218205 -1.259762 10 1 0 1.219540 1.172436 -1.135246 11 1 0 -0.320278 1.990527 -1.137896 12 1 0 1.219540 1.172436 1.135246 13 1 0 -0.305684 -1.858493 2.556105 14 1 0 1.253609 -0.945532 2.301860 15 1 0 1.253609 -0.945532 -2.301860 16 1 0 -0.305684 -1.858493 -2.556105 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5225759 2.2850615 1.8222933 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0647730633 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 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") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.682982844 A.U. after 11 cycles Convg = 0.5737D-08 -V/T = 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.17028 -11.16966 -11.16878 -11.16839 -11.15401 Alpha occ. eigenvalues -- -11.15399 -1.09488 -1.04763 -0.97346 -0.86745 Alpha occ. eigenvalues -- -0.77396 -0.73353 -0.65980 -0.62246 -0.60842 Alpha occ. eigenvalues -- -0.58396 -0.56072 -0.52344 -0.49382 -0.48187 Alpha occ. eigenvalues -- -0.45670 -0.35953 -0.35632 Alpha virt. eigenvalues -- 0.18092 0.20792 0.27374 0.27744 0.31031 Alpha virt. eigenvalues -- 0.31442 0.33320 0.33538 0.35636 0.37998 Alpha virt. eigenvalues -- 0.41161 0.43272 0.45871 0.46654 0.58322 Alpha virt. eigenvalues -- 0.58891 0.63412 0.84215 0.92868 0.94565 Alpha virt. eigenvalues -- 0.95153 0.97931 1.01068 1.02253 1.08171 Alpha virt. eigenvalues -- 1.08315 1.09244 1.10228 1.12333 1.13232 Alpha virt. eigenvalues -- 1.17167 1.20485 1.26893 1.30973 1.32942 Alpha virt. eigenvalues -- 1.34800 1.35834 1.37640 1.40096 1.41731 Alpha virt. eigenvalues -- 1.42641 1.46247 1.59531 1.69070 1.69488 Alpha virt. eigenvalues -- 1.76718 1.92572 1.95787 2.14929 2.25471 Alpha virt. eigenvalues -- 2.65436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449927 0.273392 -0.080671 0.001236 -0.066221 0.219593 2 C 0.273392 5.266282 0.548947 0.000078 -0.016496 -0.066221 3 C -0.080671 0.548947 5.187936 -0.000278 0.000078 0.001236 4 C 0.001236 0.000078 -0.000278 5.187936 0.548947 -0.080671 5 C -0.066221 -0.016496 0.000078 0.548947 5.266282 0.273392 6 C 0.219593 -0.066221 0.001236 -0.080671 0.273392 5.449927 7 H 0.387061 -0.049901 0.001223 -0.000032 0.002763 -0.044981 8 H -0.040295 0.399453 -0.040923 -0.000010 0.000221 0.000129 9 H 0.000129 0.000221 -0.000010 -0.040923 0.399453 -0.040295 10 H -0.038854 0.002676 0.000000 0.001107 -0.051181 0.394155 11 H -0.044981 0.002763 -0.000032 0.001223 -0.049901 0.387061 12 H 0.394155 -0.051181 0.001107 0.000000 0.002676 -0.038854 13 H 0.002687 -0.051075 0.395933 0.000007 0.000017 -0.000069 14 H -0.001808 -0.055099 0.400191 -0.000009 0.000029 0.000013 15 H 0.000013 0.000029 -0.000009 0.400191 -0.055099 -0.001808 16 H -0.000069 0.000017 0.000007 0.395933 -0.051075 0.002687 7 8 9 10 11 12 1 C 0.387061 -0.040295 0.000129 -0.038854 -0.044981 0.394155 2 C -0.049901 0.399453 0.000221 0.002676 0.002763 -0.051181 3 C 0.001223 -0.040923 -0.000010 0.000000 -0.000032 0.001107 4 C -0.000032 -0.000010 -0.040923 0.001107 0.001223 0.000000 5 C 0.002763 0.000221 0.399453 -0.051181 -0.049901 0.002676 6 C -0.044981 0.000129 -0.040295 0.394155 0.387061 -0.038854 7 H 0.508372 -0.000746 0.000056 0.001905 -0.003546 -0.024085 8 H -0.000746 0.460225 0.000982 -0.000009 0.000056 0.002234 9 H 0.000056 0.000982 0.460225 0.002234 -0.000746 -0.000009 10 H 0.001905 -0.000009 0.002234 0.491357 -0.024085 -0.004466 11 H -0.003546 0.000056 -0.000746 -0.024085 0.508372 0.001905 12 H -0.024085 0.002234 -0.000009 -0.004466 0.001905 0.491357 13 H -0.000067 -0.002068 -0.000002 0.000001 0.000001 0.000066 14 H 0.000063 0.002321 0.000001 -0.000005 -0.000001 0.002442 15 H -0.000001 0.000001 0.002321 0.002442 0.000063 -0.000005 16 H 0.000001 -0.000002 -0.002068 0.000066 -0.000067 0.000001 13 14 15 16 1 C 0.002687 -0.001808 0.000013 -0.000069 2 C -0.051075 -0.055099 0.000029 0.000017 3 C 0.395933 0.400191 -0.000009 0.000007 4 C 0.000007 -0.000009 0.400191 0.395933 5 C 0.000017 0.000029 -0.055099 -0.051075 6 C -0.000069 0.000013 -0.001808 0.002687 7 H -0.000067 0.000063 -0.000001 0.000001 8 H -0.002068 0.002321 0.000001 -0.000002 9 H -0.000002 0.000001 0.002321 -0.002068 10 H 0.000001 -0.000005 0.002442 0.000066 11 H 0.000001 -0.000001 0.000063 -0.000067 12 H 0.000066 0.002442 -0.000005 0.000001 13 H 0.468126 -0.021811 0.000000 0.000000 14 H -0.021811 0.471026 0.000000 0.000000 15 H 0.000000 0.000000 0.471026 -0.021811 16 H 0.000000 0.000000 -0.021811 0.468126 Mulliken atomic charges: 1 1 C -0.455293 2 C -0.203886 3 C -0.414733 4 C -0.414733 5 C -0.203886 6 C -0.455293 7 H 0.221916 8 H 0.218433 9 H 0.218433 10 H 0.222658 11 H 0.221916 12 H 0.222658 13 H 0.208258 14 H 0.202648 15 H 0.202648 16 H 0.208258 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010719 2 C 0.014546 3 C -0.003828 4 C -0.003828 5 C 0.014546 6 C -0.010719 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 724.0181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0638 Y= 0.3504 Z= 0.0000 Tot= 0.3562 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3467 YY= -38.2192 ZZ= -41.7763 XY= 0.3340 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4340 YY= 0.5616 ZZ= -2.9956 XY= 0.3340 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4578 YYY= 0.4417 ZZZ= 0.0000 XYY= -1.7741 XXY= -0.5885 XXZ= 0.0000 XZZ= 3.6355 YZZ= -7.4809 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.6248 YYYY= -261.1131 ZZZZ= -685.5128 XXXY= -3.3770 XXXZ= 0.0000 YYYX= -4.0040 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -60.5999 XXZZ= -115.9309 YYZZ= -134.9569 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.7259 N-N= 2.190647730633D+02 E-N=-9.763951690557D+02 KE= 2.312657571146D+02 Symmetry A' KE= 1.162208235496D+02 Symmetry A" KE= 1.150449335650D+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 0.000023134 -0.000068462 0.000005285 2 6 0.000109444 -0.000243746 0.000186439 3 6 -0.000107998 0.000293372 0.000129444 4 6 -0.000107998 0.000293372 -0.000129444 5 6 0.000109444 -0.000243746 -0.000186439 6 6 0.000023134 -0.000068462 -0.000005285 7 1 0.000000724 -0.000006156 -0.000001592 8 1 0.000090380 -0.000032831 0.000020555 9 1 0.000090380 -0.000032831 -0.000020555 10 1 0.000000191 -0.000003445 0.000001132 11 1 0.000000724 -0.000006156 0.000001592 12 1 0.000000191 -0.000003445 -0.000001132 13 1 -0.000009295 0.000020794 0.000017946 14 1 -0.000106580 0.000040474 0.000001713 15 1 -0.000106580 0.000040474 -0.000001713 16 1 -0.000009295 0.000020794 -0.000017946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293372 RMS 0.000101950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000441974 RMS 0.000084555 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00365 0.01260 0.01405 0.01923 0.02010 Eigenvalues --- 0.02819 0.02966 0.03813 0.03882 0.04126 Eigenvalues --- 0.04319 0.05348 0.05354 0.06445 0.07331 Eigenvalues --- 0.09606 0.09634 0.09892 0.10678 0.11239 Eigenvalues --- 0.11845 0.13176 0.13179 0.15998 0.15999 Eigenvalues --- 0.16405 0.19317 0.24937 0.29431 0.30957 Eigenvalues --- 0.35378 0.35378 0.35617 0.35617 0.36508 Eigenvalues --- 0.36508 0.36645 0.36645 0.36809 0.36809 Eigenvalues --- 0.60680 0.60750 RFO step: Lambda=-1.00367612D-05 EMin= 3.64876054D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00365982 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 ClnCor: largest displacement from symmetrization is 8.79D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85400 -0.00003 0.00000 0.00016 0.00016 2.85416 R2 2.98017 0.00004 0.00000 0.00096 0.00097 2.98113 R3 2.05065 -0.00001 0.00000 -0.00002 -0.00002 2.05064 R4 2.04684 0.00000 0.00000 0.00000 0.00000 2.04684 R5 2.48664 -0.00044 0.00000 -0.00053 -0.00053 2.48611 R6 2.03294 -0.00009 0.00000 -0.00025 -0.00025 2.03269 R7 8.03008 0.00031 0.00000 0.02184 0.02184 8.05192 R8 2.02835 0.00000 0.00000 -0.00001 -0.00001 2.02834 R9 2.03085 -0.00010 0.00000 -0.00028 -0.00028 2.03057 R10 2.48664 -0.00044 0.00000 -0.00053 -0.00053 2.48611 R11 2.03085 -0.00010 0.00000 -0.00028 -0.00028 2.03057 R12 2.02835 0.00000 0.00000 -0.00001 -0.00001 2.02834 R13 2.85400 -0.00003 0.00000 0.00016 0.00016 2.85416 R14 2.03294 -0.00009 0.00000 -0.00025 -0.00025 2.03269 R15 2.04684 0.00000 0.00000 0.00000 0.00000 2.04684 R16 2.05065 -0.00001 0.00000 -0.00002 -0.00002 2.05064 A1 1.99768 0.00008 0.00000 0.00210 0.00210 1.99978 A2 1.89891 -0.00002 0.00000 -0.00058 -0.00058 1.89833 A3 1.89933 -0.00003 0.00000 -0.00037 -0.00037 1.89895 A4 1.89859 -0.00006 0.00000 -0.00066 -0.00066 1.89793 A5 1.89664 0.00001 0.00000 -0.00028 -0.00028 1.89636 A6 1.86850 0.00001 0.00000 -0.00035 -0.00035 1.86816 A7 2.17187 0.00000 0.00000 -0.00015 -0.00015 2.17173 A8 2.02609 0.00004 0.00000 0.00032 0.00031 2.02640 A9 2.08517 -0.00004 0.00000 -0.00016 -0.00016 2.08501 A10 1.00011 -0.00009 0.00000 -0.00248 -0.00248 0.99763 A11 2.12656 0.00002 0.00000 -0.00009 -0.00009 2.12647 A12 2.12664 -0.00002 0.00000 -0.00026 -0.00026 2.12638 A13 1.98444 0.00007 0.00000 0.00090 0.00090 1.98534 A14 1.73643 0.00001 0.00000 0.00055 0.00054 1.73698 A15 2.02997 0.00000 0.00000 0.00035 0.00035 2.03033 A16 1.00011 -0.00009 0.00000 -0.00248 -0.00248 0.99763 A17 1.73643 0.00001 0.00000 0.00055 0.00054 1.73698 A18 1.98444 0.00007 0.00000 0.00090 0.00090 1.98534 A19 2.12664 -0.00002 0.00000 -0.00026 -0.00026 2.12638 A20 2.12656 0.00002 0.00000 -0.00009 -0.00009 2.12647 A21 2.02997 0.00000 0.00000 0.00035 0.00035 2.03033 A22 2.17187 0.00000 0.00000 -0.00015 -0.00015 2.17173 A23 2.08517 -0.00004 0.00000 -0.00016 -0.00016 2.08501 A24 2.02609 0.00004 0.00000 0.00032 0.00031 2.02640 A25 1.99768 0.00008 0.00000 0.00210 0.00210 1.99978 A26 1.89664 0.00001 0.00000 -0.00028 -0.00028 1.89636 A27 1.89859 -0.00006 0.00000 -0.00066 -0.00066 1.89793 A28 1.89933 -0.00003 0.00000 -0.00037 -0.00037 1.89895 A29 1.89891 -0.00002 0.00000 -0.00058 -0.00058 1.89833 A30 1.86850 0.00001 0.00000 -0.00035 -0.00035 1.86816 D1 1.99071 0.00007 0.00000 0.00193 0.00193 1.99264 D2 -1.16160 0.00007 0.00000 0.00281 0.00281 -1.15879 D3 -2.16487 0.00003 0.00000 0.00207 0.00207 -2.16280 D4 0.96600 0.00003 0.00000 0.00295 0.00295 0.96895 D5 -0.13467 0.00001 0.00000 0.00113 0.00113 -0.13354 D6 2.99620 0.00002 0.00000 0.00201 0.00201 2.99821 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12685 -0.00003 0.00000 -0.00074 -0.00074 -2.12759 D9 2.12778 -0.00002 0.00000 0.00019 0.00019 2.12796 D10 -2.12778 0.00002 0.00000 -0.00019 -0.00019 -2.12796 D11 2.02856 -0.00001 0.00000 -0.00093 -0.00093 2.02763 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.12685 0.00003 0.00000 0.00074 0.00074 2.12759 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02856 0.00001 0.00000 0.00093 0.00093 -2.02763 D16 -1.41377 0.00005 0.00000 0.00140 0.00140 -1.41237 D17 3.13429 0.00002 0.00000 0.00148 0.00148 3.13578 D18 -0.01188 0.00002 0.00000 0.00053 0.00053 -0.01135 D19 1.73888 0.00005 0.00000 0.00049 0.00049 1.73938 D20 0.00376 0.00002 0.00000 0.00057 0.00057 0.00433 D21 3.14077 0.00002 0.00000 -0.00038 -0.00038 3.14039 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.12753 -0.00001 0.00000 -0.00017 -0.00017 2.12736 D24 -1.98548 0.00003 0.00000 0.00106 0.00106 -1.98441 D25 1.98548 -0.00003 0.00000 -0.00106 -0.00106 1.98441 D26 -2.17018 -0.00004 0.00000 -0.00123 -0.00123 -2.17141 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.12753 0.00001 0.00000 0.00017 0.00017 -2.12736 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.17018 0.00004 0.00000 0.00123 0.00123 2.17141 D31 1.41377 -0.00005 0.00000 -0.00140 -0.00140 1.41237 D32 -1.73888 -0.00005 0.00000 -0.00049 -0.00049 -1.73938 D33 0.01188 -0.00002 0.00000 -0.00053 -0.00053 0.01135 D34 -3.14077 -0.00002 0.00000 0.00038 0.00038 -3.14039 D35 -3.13429 -0.00002 0.00000 -0.00148 -0.00148 -3.13578 D36 -0.00376 -0.00002 0.00000 -0.00057 -0.00057 -0.00433 D37 -1.99071 -0.00007 0.00000 -0.00193 -0.00193 -1.99264 D38 0.13467 -0.00001 0.00000 -0.00113 -0.00113 0.13354 D39 2.16487 -0.00003 0.00000 -0.00207 -0.00207 2.16280 D40 1.16160 -0.00007 0.00000 -0.00281 -0.00281 1.15879 D41 -2.99620 -0.00002 0.00000 -0.00201 -0.00201 -2.99821 D42 -0.96600 -0.00003 0.00000 -0.00295 -0.00295 -0.96895 Item Value Threshold Converged? Maximum Force 0.000442 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.012585 0.001800 NO RMS Displacement 0.003661 0.001200 NO Predicted change in Energy=-5.016468D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236315 1.097197 0.788774 2 6 0 -0.443106 -0.096491 1.417006 3 6 0 0.174081 -1.013483 2.130446 4 6 0 0.174081 -1.013483 -2.130446 5 6 0 -0.443106 -0.096491 -1.417006 6 6 0 0.236315 1.097197 -0.788774 7 1 0 -0.252899 2.000876 1.137466 8 1 0 -1.504831 -0.172553 1.262121 9 1 0 -1.504831 -0.172553 -1.262121 10 1 0 1.261765 1.137570 -1.135213 11 1 0 -0.252899 2.000876 -1.137466 12 1 0 1.261765 1.137570 1.135213 13 1 0 -0.351736 -1.843359 2.562765 14 1 0 1.233129 -0.975502 2.308190 15 1 0 1.233129 -0.975502 -2.308190 16 1 0 -0.351736 -1.843359 -2.562765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510357 0.000000 3 C 2.501784 1.315595 0.000000 4 C 3.602872 3.715671 4.260892 0.000000 5 C 2.598456 2.834012 3.715671 1.315595 0.000000 6 C 1.577549 2.598456 3.602872 2.501784 1.510357 7 H 1.085151 2.124446 3.202293 4.466309 3.310658 8 H 2.206334 1.075656 2.068791 3.877553 2.882840 9 H 2.974899 2.882840 3.877553 2.068791 1.075656 10 H 2.180575 3.308068 4.058893 2.607791 2.123417 11 H 2.183202 3.310658 4.466309 3.202293 2.124446 12 H 1.083143 2.123417 2.607791 4.058893 3.308068 13 H 3.484210 2.091091 1.073349 4.794935 4.347237 14 H 2.756509 2.092040 1.074532 4.563389 4.178458 15 H 3.857578 4.178458 4.563389 1.074532 2.092040 16 H 4.497276 4.347237 4.794935 1.073349 2.091091 6 7 8 9 10 6 C 0.000000 7 H 2.183202 0.000000 8 H 2.974899 2.511308 0.000000 9 H 2.206334 3.471188 2.524241 0.000000 10 H 1.083143 2.864363 3.888147 3.063753 0.000000 11 H 1.085151 2.274933 3.471188 2.511308 1.743419 12 H 2.180575 1.743419 3.063753 3.888147 2.270426 13 H 4.497276 4.101145 2.410995 4.330239 5.016409 14 H 3.857578 3.526712 3.038983 4.570369 4.040163 15 H 2.756509 4.789536 4.570369 3.038983 2.416975 16 H 3.484210 5.336630 4.330239 2.410995 3.677938 11 12 13 14 15 11 H 0.000000 12 H 2.864363 0.000000 13 H 5.336630 3.677938 0.000000 14 H 4.789536 2.416975 1.824769 0.000000 15 H 3.526712 4.040163 5.195303 4.616381 0.000000 16 H 4.101145 5.016409 5.125529 5.195303 1.824769 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195744 1.100384 0.788774 2 6 0 -0.448201 -0.112809 1.417006 3 6 0 0.195744 -1.011212 2.130446 4 6 0 0.195744 -1.011212 -2.130446 5 6 0 -0.448201 -0.112809 -1.417006 6 6 0 0.195744 1.100384 -0.788774 7 1 0 -0.319891 1.989252 1.137466 8 1 0 -1.507223 -0.220130 1.262121 9 1 0 -1.507223 -0.220130 -1.262121 10 1 0 1.219559 1.170962 -1.135213 11 1 0 -0.319891 1.989252 -1.137466 12 1 0 1.219559 1.170962 1.135213 13 1 0 -0.305386 -1.856226 2.562765 14 1 0 1.253213 -0.942035 2.308190 15 1 0 1.253213 -0.942035 -2.308190 16 1 0 -0.305386 -1.856226 -2.562765 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5372440 2.2753392 1.8175808 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9759377953 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 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") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.682990071 A.U. after 9 cycles Convg = 0.3777D-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 -0.000020284 -0.000010601 -0.000044097 2 6 0.000018811 -0.000080131 -0.000375456 3 6 -0.000004253 0.000017017 0.000228803 4 6 -0.000004253 0.000017017 -0.000228803 5 6 0.000018811 -0.000080131 0.000375456 6 6 -0.000020284 -0.000010601 0.000044097 7 1 -0.000002173 0.000030777 -0.000019250 8 1 -0.000018543 0.000005736 -0.000018282 9 1 -0.000018543 0.000005736 0.000018282 10 1 0.000018270 -0.000008608 0.000031377 11 1 -0.000002173 0.000030777 0.000019250 12 1 0.000018270 -0.000008608 -0.000031377 13 1 0.000005780 0.000049400 0.000096914 14 1 0.000002392 -0.000003589 0.000047829 15 1 0.000002392 -0.000003589 -0.000047829 16 1 0.000005780 0.000049400 -0.000096914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375456 RMS 0.000095844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000259641 RMS 0.000057349 Search for a local minimum. Step number 2 out of a maximum of 98 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 DE= -7.23D-06 DEPred=-5.02D-06 R= 1.44D+00 SS= 1.41D+00 RLast= 2.42D-02 DXNew= 5.0454D-01 7.2463D-02 Trust test= 1.44D+00 RLast= 2.42D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00364 0.00538 0.01256 0.01802 0.02010 Eigenvalues --- 0.02965 0.03049 0.03804 0.03896 0.04115 Eigenvalues --- 0.04656 0.05345 0.05416 0.06870 0.07334 Eigenvalues --- 0.09625 0.09717 0.09920 0.10694 0.11368 Eigenvalues --- 0.11838 0.13192 0.13478 0.15999 0.16051 Eigenvalues --- 0.16358 0.19325 0.25731 0.29437 0.30892 Eigenvalues --- 0.35378 0.35390 0.35617 0.35618 0.36508 Eigenvalues --- 0.36568 0.36645 0.36809 0.36809 0.37118 Eigenvalues --- 0.60696 0.68023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.44500352D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.79240 -0.79240 Iteration 1 RMS(Cart)= 0.00698745 RMS(Int)= 0.00001132 Iteration 2 RMS(Cart)= 0.00001463 RMS(Int)= 0.00000551 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000551 ClnCor: largest displacement from symmetrization is 1.25D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85416 -0.00006 0.00013 -0.00010 0.00003 2.85420 R2 2.98113 -0.00026 0.00077 -0.00097 -0.00019 2.98094 R3 2.05064 0.00002 -0.00001 0.00010 0.00009 2.05072 R4 2.04684 0.00001 0.00000 0.00003 0.00003 2.04688 R5 2.48611 0.00008 -0.00042 0.00027 -0.00014 2.48597 R6 2.03269 0.00002 -0.00020 0.00005 -0.00014 2.03255 R7 8.05192 0.00014 0.01730 0.02213 0.03942 8.09134 R8 2.02834 0.00000 -0.00001 -0.00001 -0.00002 2.02831 R9 2.03057 0.00001 -0.00022 -0.00001 -0.00023 2.03034 R10 2.48611 0.00008 -0.00042 0.00027 -0.00014 2.48597 R11 2.03057 0.00001 -0.00022 -0.00001 -0.00023 2.03034 R12 2.02834 0.00000 -0.00001 -0.00001 -0.00002 2.02831 R13 2.85416 -0.00006 0.00013 -0.00010 0.00003 2.85420 R14 2.03269 0.00002 -0.00020 0.00005 -0.00014 2.03255 R15 2.04684 0.00001 0.00000 0.00003 0.00003 2.04688 R16 2.05064 0.00002 -0.00001 0.00010 0.00009 2.05072 A1 1.99978 -0.00001 0.00167 0.00059 0.00226 2.00204 A2 1.89833 0.00003 -0.00046 0.00024 -0.00022 1.89811 A3 1.89895 0.00001 -0.00029 0.00012 -0.00018 1.89877 A4 1.89793 -0.00007 -0.00053 -0.00071 -0.00124 1.89669 A5 1.89636 0.00003 -0.00022 -0.00039 -0.00061 1.89575 A6 1.86816 0.00001 -0.00028 0.00013 -0.00015 1.86801 A7 2.17173 -0.00003 -0.00012 -0.00045 -0.00055 2.17117 A8 2.02640 0.00000 0.00025 0.00010 0.00034 2.02675 A9 2.08501 0.00003 -0.00013 0.00033 0.00019 2.08521 A10 0.99763 -0.00010 -0.00197 -0.00475 -0.00672 0.99091 A11 2.12647 0.00003 -0.00007 -0.00007 -0.00013 2.12634 A12 2.12638 0.00001 -0.00021 -0.00016 -0.00037 2.12600 A13 1.98534 0.00008 0.00071 0.00219 0.00290 1.98825 A14 1.73698 0.00007 0.00043 0.00186 0.00229 1.73926 A15 2.03033 -0.00004 0.00028 0.00023 0.00050 2.03083 A16 0.99763 -0.00010 -0.00197 -0.00475 -0.00672 0.99091 A17 1.73698 0.00007 0.00043 0.00186 0.00229 1.73926 A18 1.98534 0.00008 0.00071 0.00219 0.00290 1.98825 A19 2.12638 0.00001 -0.00021 -0.00016 -0.00037 2.12600 A20 2.12647 0.00003 -0.00007 -0.00007 -0.00013 2.12634 A21 2.03033 -0.00004 0.00028 0.00023 0.00050 2.03083 A22 2.17173 -0.00003 -0.00012 -0.00045 -0.00055 2.17117 A23 2.08501 0.00003 -0.00013 0.00033 0.00019 2.08521 A24 2.02640 0.00000 0.00025 0.00010 0.00034 2.02675 A25 1.99978 -0.00001 0.00167 0.00059 0.00226 2.00204 A26 1.89636 0.00003 -0.00022 -0.00039 -0.00061 1.89575 A27 1.89793 -0.00007 -0.00053 -0.00071 -0.00124 1.89669 A28 1.89895 0.00001 -0.00029 0.00012 -0.00018 1.89877 A29 1.89833 0.00003 -0.00046 0.00024 -0.00022 1.89811 A30 1.86816 0.00001 -0.00028 0.00013 -0.00015 1.86801 D1 1.99264 0.00014 0.00153 0.00560 0.00713 1.99977 D2 -1.15879 0.00006 0.00223 0.00325 0.00548 -1.15331 D3 -2.16280 0.00006 0.00164 0.00526 0.00691 -2.15589 D4 0.96895 -0.00002 0.00234 0.00291 0.00525 0.97420 D5 -0.13354 0.00009 0.00090 0.00561 0.00651 -0.12703 D6 2.99821 0.00002 0.00159 0.00326 0.00486 3.00307 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12759 -0.00003 -0.00059 -0.00026 -0.00085 -2.12845 D9 2.12796 -0.00002 0.00015 0.00018 0.00033 2.12829 D10 -2.12796 0.00002 -0.00015 -0.00018 -0.00033 -2.12829 D11 2.02763 -0.00001 -0.00074 -0.00044 -0.00118 2.02645 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.12759 0.00003 0.00059 0.00026 0.00085 2.12845 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02763 0.00001 0.00074 0.00044 0.00118 -2.02645 D16 -1.41237 -0.00006 0.00111 -0.00178 -0.00066 -1.41303 D17 3.13578 -0.00009 0.00117 -0.00219 -0.00101 3.13477 D18 -0.01135 -0.00004 0.00042 -0.00257 -0.00215 -0.01350 D19 1.73938 0.00002 0.00039 0.00064 0.00104 1.74042 D20 0.00433 -0.00001 0.00045 0.00024 0.00070 0.00503 D21 3.14039 0.00004 -0.00030 -0.00014 -0.00045 3.13995 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.12736 -0.00001 -0.00013 -0.00045 -0.00058 2.12678 D24 -1.98441 0.00002 0.00084 0.00214 0.00299 -1.98143 D25 1.98441 -0.00002 -0.00084 -0.00214 -0.00299 1.98143 D26 -2.17141 -0.00003 -0.00098 -0.00259 -0.00357 -2.17498 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.12736 0.00001 0.00013 0.00045 0.00058 -2.12678 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.17141 0.00003 0.00098 0.00259 0.00357 2.17498 D31 1.41237 0.00006 -0.00111 0.00178 0.00066 1.41303 D32 -1.73938 -0.00002 -0.00039 -0.00064 -0.00104 -1.74042 D33 0.01135 0.00004 -0.00042 0.00257 0.00215 0.01350 D34 -3.14039 -0.00004 0.00030 0.00014 0.00045 -3.13995 D35 -3.13578 0.00009 -0.00117 0.00219 0.00101 -3.13477 D36 -0.00433 0.00001 -0.00045 -0.00024 -0.00070 -0.00503 D37 -1.99264 -0.00014 -0.00153 -0.00560 -0.00713 -1.99977 D38 0.13354 -0.00009 -0.00090 -0.00561 -0.00651 0.12703 D39 2.16280 -0.00006 -0.00164 -0.00526 -0.00691 2.15589 D40 1.15879 -0.00006 -0.00223 -0.00325 -0.00548 1.15331 D41 -2.99821 -0.00002 -0.00159 -0.00326 -0.00486 -3.00307 D42 -0.96895 0.00002 -0.00234 -0.00291 -0.00525 -0.97420 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.025087 0.001800 NO RMS Displacement 0.006991 0.001200 NO Predicted change in Energy=-6.749233D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236825 1.093644 0.788723 2 6 0 -0.443127 -0.098126 1.420060 3 6 0 0.173197 -1.009808 2.140876 4 6 0 0.173197 -1.009808 -2.140876 5 6 0 -0.443127 -0.098126 -1.420060 6 6 0 0.236825 1.093644 -0.788723 7 1 0 -0.251391 1.998401 1.136158 8 1 0 -1.504184 -0.176519 1.262317 9 1 0 -1.504184 -0.176519 -1.262317 10 1 0 1.262510 1.133845 -1.134543 11 1 0 -0.251391 1.998401 -1.136158 12 1 0 1.262510 1.133845 1.134543 13 1 0 -0.352724 -1.838115 2.576040 14 1 0 1.231612 -0.969066 2.321023 15 1 0 1.231612 -0.969066 -2.321023 16 1 0 -0.352724 -1.838115 -2.576040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510376 0.000000 3 C 2.501375 1.315520 0.000000 4 C 3.607091 3.727101 4.281751 0.000000 5 C 2.600264 2.840121 3.727101 1.315520 0.000000 6 C 1.577446 2.600264 3.607091 2.501375 1.510376 7 H 1.085197 2.124332 3.199852 4.468618 3.311561 8 H 2.206517 1.075579 2.068778 3.884546 2.885678 9 H 2.975095 2.885678 3.884546 2.068778 1.075579 10 H 2.180045 3.309523 4.063277 2.606637 2.123315 11 H 2.182225 3.311561 4.468618 3.199852 2.124332 12 H 1.083161 2.123315 2.606637 4.063277 3.309523 13 H 3.483860 2.090939 1.073338 4.817881 4.359422 14 H 2.755416 2.091655 1.074409 4.585896 4.190345 15 H 3.861981 4.190345 4.585896 1.074409 2.091655 16 H 4.501601 4.359422 4.817881 1.073338 2.090939 6 7 8 9 10 6 C 0.000000 7 H 2.182225 0.000000 8 H 2.975095 2.513102 0.000000 9 H 2.206517 3.471664 2.524635 0.000000 10 H 1.083161 2.862767 3.888006 3.063980 0.000000 11 H 1.085197 2.272315 3.471664 2.513102 1.743375 12 H 2.180045 1.743375 3.063980 3.888006 2.269086 13 H 4.501601 4.099072 2.410940 4.338174 5.020952 14 H 3.861981 3.522651 3.038679 4.577449 4.045260 15 H 2.755416 4.791373 4.577449 3.038679 2.414731 16 H 3.483860 5.339433 4.338174 2.410940 3.676879 11 12 13 14 15 11 H 0.000000 12 H 2.862767 0.000000 13 H 5.339433 3.676879 0.000000 14 H 4.791373 2.414731 1.824939 0.000000 15 H 3.522651 4.045260 5.219827 4.642046 0.000000 16 H 4.099072 5.020952 5.152080 5.219827 1.824939 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195597 1.097329 0.788723 2 6 0 -0.448010 -0.114454 1.420060 3 6 0 0.195597 -1.007085 2.140876 4 6 0 0.195597 -1.007085 -2.140876 5 6 0 -0.448010 -0.114454 -1.420060 6 6 0 0.195597 1.097329 -0.788723 7 1 0 -0.319752 1.986911 1.136158 8 1 0 -1.506212 -0.224894 1.262317 9 1 0 -1.506212 -0.224894 -1.262317 10 1 0 1.219598 1.168523 -1.134543 11 1 0 -0.319752 1.986911 -1.136158 12 1 0 1.219598 1.168523 1.134543 13 1 0 -0.305039 -1.850915 2.576040 14 1 0 1.252297 -0.934360 2.321023 15 1 0 1.252297 -0.934360 -2.321023 16 1 0 -0.305039 -1.850915 -2.576040 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5655968 2.2600698 1.8105277 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8614098880 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 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") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.683000485 A.U. after 9 cycles Convg = 0.4893D-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 -0.000016221 0.000075313 -0.000067468 2 6 0.000027994 0.000059585 -0.000569414 3 6 -0.000046779 -0.000139526 0.000121455 4 6 -0.000046779 -0.000139526 -0.000121455 5 6 0.000027994 0.000059585 0.000569414 6 6 -0.000016221 0.000075313 0.000067468 7 1 0.000000977 -0.000007521 0.000066199 8 1 -0.000068451 0.000006419 -0.000039597 9 1 -0.000068451 0.000006419 0.000039597 10 1 -0.000007563 -0.000012166 -0.000017485 11 1 0.000000977 -0.000007521 -0.000066199 12 1 -0.000007563 -0.000012166 0.000017485 13 1 0.000035301 0.000044988 0.000133728 14 1 0.000074743 -0.000027093 0.000132294 15 1 0.000074743 -0.000027093 -0.000132294 16 1 0.000035301 0.000044988 -0.000133728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569414 RMS 0.000134115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000319849 RMS 0.000083622 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.04D-05 DEPred=-6.75D-06 R= 1.54D+00 SS= 1.41D+00 RLast= 4.69D-02 DXNew= 5.0454D-01 1.4059D-01 Trust test= 1.54D+00 RLast= 4.69D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00232 0.00364 0.01250 0.01813 0.02011 Eigenvalues --- 0.02961 0.03104 0.03791 0.03868 0.04084 Eigenvalues --- 0.04702 0.05344 0.05487 0.07298 0.07345 Eigenvalues --- 0.09643 0.09916 0.10126 0.10731 0.11647 Eigenvalues --- 0.11809 0.13218 0.13944 0.15999 0.16249 Eigenvalues --- 0.16362 0.19342 0.25529 0.29444 0.30869 Eigenvalues --- 0.35378 0.35389 0.35617 0.35620 0.36508 Eigenvalues --- 0.36569 0.36645 0.36809 0.36809 0.37645 Eigenvalues --- 0.60728 0.75805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.78645289D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.57677 -2.10289 0.52612 Iteration 1 RMS(Cart)= 0.01255447 RMS(Int)= 0.00004417 Iteration 2 RMS(Cart)= 0.00005651 RMS(Int)= 0.00002020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002020 ClnCor: largest displacement from symmetrization is 2.36D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85420 -0.00006 -0.00003 -0.00008 -0.00010 2.85410 R2 2.98094 -0.00022 -0.00081 0.00066 -0.00011 2.98083 R3 2.05072 0.00001 0.00015 -0.00003 0.00012 2.05084 R4 2.04688 0.00000 0.00005 -0.00005 0.00001 2.04688 R5 2.48597 0.00032 0.00006 0.00007 0.00015 2.48613 R6 2.03255 0.00007 -0.00010 0.00001 -0.00009 2.03246 R7 8.09134 0.00001 0.05067 0.01609 0.06672 8.15805 R8 2.02831 0.00000 -0.00003 0.00001 -0.00002 2.02829 R9 2.03034 0.00009 -0.00022 0.00014 -0.00007 2.03027 R10 2.48597 0.00032 0.00006 0.00007 0.00015 2.48613 R11 2.03034 0.00009 -0.00022 0.00014 -0.00007 2.03027 R12 2.02831 0.00000 -0.00003 0.00001 -0.00002 2.02829 R13 2.85420 -0.00006 -0.00003 -0.00008 -0.00010 2.85410 R14 2.03255 0.00007 -0.00010 0.00001 -0.00009 2.03246 R15 2.04688 0.00000 0.00005 -0.00005 0.00001 2.04688 R16 2.05072 0.00001 0.00015 -0.00003 0.00012 2.05084 A1 2.00204 -0.00008 0.00245 -0.00012 0.00235 2.00439 A2 1.89811 -0.00001 -0.00005 -0.00126 -0.00131 1.89680 A3 1.89877 0.00001 -0.00009 -0.00057 -0.00066 1.89811 A4 1.89669 0.00002 -0.00160 0.00134 -0.00027 1.89642 A5 1.89575 0.00009 -0.00081 0.00103 0.00022 1.89597 A6 1.86801 -0.00002 -0.00005 -0.00046 -0.00051 1.86750 A7 2.17117 -0.00001 -0.00079 0.00010 -0.00066 2.17051 A8 2.02675 -0.00002 0.00037 0.00007 0.00042 2.02717 A9 2.08521 0.00003 0.00039 -0.00018 0.00019 2.08540 A10 0.99091 -0.00008 -0.00930 -0.00385 -0.01318 0.97773 A11 2.12634 0.00004 -0.00016 0.00048 0.00037 2.12670 A12 2.12600 0.00005 -0.00045 -0.00024 -0.00068 2.12533 A13 1.98825 0.00005 0.00410 0.00155 0.00565 1.99389 A14 1.73926 0.00015 0.00332 0.00297 0.00627 1.74554 A15 2.03083 -0.00009 0.00060 -0.00024 0.00031 2.03114 A16 0.99091 -0.00008 -0.00930 -0.00385 -0.01318 0.97773 A17 1.73926 0.00015 0.00332 0.00297 0.00627 1.74554 A18 1.98825 0.00005 0.00410 0.00155 0.00565 1.99389 A19 2.12600 0.00005 -0.00045 -0.00024 -0.00068 2.12533 A20 2.12634 0.00004 -0.00016 0.00048 0.00037 2.12670 A21 2.03083 -0.00009 0.00060 -0.00024 0.00031 2.03114 A22 2.17117 -0.00001 -0.00079 0.00010 -0.00066 2.17051 A23 2.08521 0.00003 0.00039 -0.00018 0.00019 2.08540 A24 2.02675 -0.00002 0.00037 0.00007 0.00042 2.02717 A25 2.00204 -0.00008 0.00245 -0.00012 0.00235 2.00439 A26 1.89575 0.00009 -0.00081 0.00103 0.00022 1.89597 A27 1.89669 0.00002 -0.00160 0.00134 -0.00027 1.89642 A28 1.89877 0.00001 -0.00009 -0.00057 -0.00066 1.89811 A29 1.89811 -0.00001 -0.00005 -0.00126 -0.00131 1.89680 A30 1.86801 -0.00002 -0.00005 -0.00046 -0.00051 1.86750 D1 1.99977 0.00015 0.01023 0.00478 0.01502 2.01479 D2 -1.15331 0.00004 0.00716 0.00323 0.01041 -1.14290 D3 -2.15589 0.00011 0.00980 0.00549 0.01529 -2.14060 D4 0.97420 0.00000 0.00673 0.00394 0.01069 0.98489 D5 -0.12703 0.00009 0.00967 0.00395 0.01362 -0.11341 D6 3.00307 -0.00002 0.00660 0.00240 0.00901 3.01208 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12845 -0.00002 -0.00095 0.00004 -0.00092 -2.12936 D9 2.12829 -0.00005 0.00042 -0.00070 -0.00029 2.12800 D10 -2.12829 0.00005 -0.00042 0.00070 0.00029 -2.12800 D11 2.02645 0.00003 -0.00137 0.00074 -0.00063 2.02582 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.12845 0.00002 0.00095 -0.00004 0.00092 2.12936 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02645 -0.00003 0.00137 -0.00074 0.00063 -2.02582 D16 -1.41303 -0.00015 -0.00178 -0.00248 -0.00423 -1.41726 D17 3.13477 -0.00015 -0.00237 -0.00222 -0.00457 3.13020 D18 -0.01350 -0.00005 -0.00367 -0.00097 -0.00465 -0.01815 D19 1.74042 -0.00004 0.00138 -0.00089 0.00052 1.74093 D20 0.00503 -0.00004 0.00080 -0.00063 0.00018 0.00521 D21 3.13995 0.00007 -0.00050 0.00062 0.00010 3.14005 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.12678 -0.00002 -0.00083 -0.00147 -0.00232 2.12446 D24 -1.98143 -0.00001 0.00415 0.00098 0.00518 -1.97625 D25 1.98143 0.00001 -0.00415 -0.00098 -0.00518 1.97625 D26 -2.17498 -0.00002 -0.00498 -0.00246 -0.00750 -2.18248 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.12678 0.00002 0.00083 0.00147 0.00232 -2.12446 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.17498 0.00002 0.00498 0.00246 0.00750 2.18248 D31 1.41303 0.00015 0.00178 0.00248 0.00423 1.41726 D32 -1.74042 0.00004 -0.00138 0.00089 -0.00052 -1.74093 D33 0.01350 0.00005 0.00367 0.00097 0.00465 0.01815 D34 -3.13995 -0.00007 0.00050 -0.00062 -0.00010 -3.14005 D35 -3.13477 0.00015 0.00237 0.00222 0.00457 -3.13020 D36 -0.00503 0.00004 -0.00080 0.00063 -0.00018 -0.00521 D37 -1.99977 -0.00015 -0.01023 -0.00478 -0.01502 -2.01479 D38 0.12703 -0.00009 -0.00967 -0.00395 -0.01362 0.11341 D39 2.15589 -0.00011 -0.00980 -0.00549 -0.01529 2.14060 D40 1.15331 -0.00004 -0.00716 -0.00323 -0.01041 1.14290 D41 -3.00307 0.00002 -0.00660 -0.00240 -0.00901 -3.01208 D42 -0.97420 0.00000 -0.00673 -0.00394 -0.01069 -0.98489 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.045898 0.001800 NO RMS Displacement 0.012567 0.001200 NO Predicted change in Energy=-8.102123D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238345 1.087978 0.788693 2 6 0 -0.442581 -0.101467 1.423230 3 6 0 0.171151 -1.003396 2.158528 4 6 0 0.171151 -1.003396 -2.158528 5 6 0 -0.442581 -0.101467 -1.423230 6 6 0 0.238345 1.087978 -0.788693 7 1 0 -0.248885 1.993441 1.135869 8 1 0 -1.502231 -0.184404 1.258818 9 1 0 -1.502231 -0.184404 -1.258818 10 1 0 1.263978 1.127622 -1.134740 11 1 0 -0.248885 1.993441 -1.135869 12 1 0 1.263978 1.127622 1.134740 13 1 0 -0.355205 -1.828483 2.599221 14 1 0 1.228145 -0.957036 2.345311 15 1 0 1.228145 -0.957036 -2.345311 16 1 0 -0.355205 -1.828483 -2.599221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510324 0.000000 3 C 2.500962 1.315601 0.000000 4 C 3.614481 3.744214 4.317056 0.000000 5 C 2.602123 2.846461 3.744214 1.315601 0.000000 6 C 1.577385 2.602123 3.614481 2.500962 1.510324 7 H 1.085259 2.123378 3.194259 4.473311 3.312876 8 H 2.206712 1.075532 2.068921 3.892198 2.884982 9 H 2.973359 2.884982 3.892198 2.068921 1.075532 10 H 2.180157 3.311528 4.071992 2.604544 2.122789 11 H 2.182016 3.312876 4.473311 3.194259 2.123378 12 H 1.083164 2.122789 2.604544 4.071992 3.311528 13 H 3.483685 2.091213 1.073326 4.857365 4.378394 14 H 2.754061 2.091306 1.074371 4.626441 4.210135 15 H 3.870888 4.210135 4.626441 1.074371 2.091306 16 H 4.509546 4.378394 4.857365 1.073326 2.091213 6 7 8 9 10 6 C 0.000000 7 H 2.182016 0.000000 8 H 2.973359 2.515751 0.000000 9 H 2.206712 3.471082 2.517635 0.000000 10 H 1.083164 2.862527 3.886186 3.064102 0.000000 11 H 1.085259 2.271737 3.471082 2.515751 1.743100 12 H 2.180157 1.743100 3.064102 3.886186 2.269479 13 H 4.509546 4.093874 2.411503 4.347773 5.030186 14 H 3.870888 3.514212 3.038484 4.587119 4.056826 15 H 2.754061 4.796410 4.587119 3.038484 2.410927 16 H 3.483685 5.345026 4.347773 2.411503 3.674917 11 12 13 14 15 11 H 0.000000 12 H 2.862527 0.000000 13 H 5.345026 3.674917 0.000000 14 H 4.796410 2.410927 1.825072 0.000000 15 H 3.514212 4.056826 5.264487 4.690623 0.000000 16 H 4.093874 5.030186 5.198442 5.264487 1.825072 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195215 1.092644 0.788693 2 6 0 -0.447164 -0.118054 1.423230 3 6 0 0.195215 -0.999809 2.158528 4 6 0 0.195215 -0.999809 -2.158528 5 6 0 -0.447164 -0.118054 -1.423230 6 6 0 0.195215 1.092644 -0.788693 7 1 0 -0.320841 1.981993 1.135869 8 1 0 -1.503604 -0.234976 1.258818 9 1 0 -1.503604 -0.234976 -1.258818 10 1 0 1.219046 1.165203 -1.134740 11 1 0 -0.320841 1.981993 -1.135869 12 1 0 1.219046 1.165203 1.134740 13 1 0 -0.304374 -1.841373 2.599221 14 1 0 1.250175 -0.919531 2.345311 15 1 0 1.250175 -0.919531 -2.345311 16 1 0 -0.304374 -1.841373 -2.599221 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6152338 2.2358419 1.7992370 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6871284379 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 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") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.683013206 A.U. after 9 cycles Convg = 0.8788D-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 -0.000008604 0.000118939 -0.000179126 2 6 0.000010701 0.000047947 -0.000476553 3 6 -0.000061834 -0.000151518 -0.000065867 4 6 -0.000061834 -0.000151518 0.000065867 5 6 0.000010701 0.000047947 0.000476553 6 6 -0.000008604 0.000118939 0.000179126 7 1 -0.000001668 0.000020558 0.000018065 8 1 -0.000083377 -0.000006637 -0.000058767 9 1 -0.000083377 -0.000006637 0.000058767 10 1 0.000013840 0.000005751 0.000029379 11 1 -0.000001668 0.000020558 -0.000018065 12 1 0.000013840 0.000005751 -0.000029379 13 1 0.000038684 0.000018976 0.000075005 14 1 0.000092258 -0.000054015 0.000216648 15 1 0.000092258 -0.000054015 -0.000216648 16 1 0.000038684 0.000018976 -0.000075005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476553 RMS 0.000126669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000369696 RMS 0.000098361 Search for a local minimum. Step number 4 out of a maximum of 98 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= -1.27D-05 DEPred=-8.10D-06 R= 1.57D+00 SS= 1.41D+00 RLast= 8.46D-02 DXNew= 5.0454D-01 2.5382D-01 Trust test= 1.57D+00 RLast= 8.46D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00166 0.00362 0.01240 0.01855 0.02011 Eigenvalues --- 0.02951 0.03101 0.03773 0.03826 0.04020 Eigenvalues --- 0.04594 0.05338 0.05462 0.07261 0.07367 Eigenvalues --- 0.09666 0.09940 0.10147 0.10800 0.11603 Eigenvalues --- 0.11745 0.13261 0.14114 0.15998 0.16190 Eigenvalues --- 0.16845 0.19374 0.25770 0.29453 0.31106 Eigenvalues --- 0.35378 0.35390 0.35617 0.35620 0.36508 Eigenvalues --- 0.36570 0.36645 0.36809 0.36810 0.37864 Eigenvalues --- 0.60783 0.77026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.66007821D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.66130 -0.47226 -1.06164 0.87260 Iteration 1 RMS(Cart)= 0.00815061 RMS(Int)= 0.00002660 Iteration 2 RMS(Cart)= 0.00003162 RMS(Int)= 0.00001455 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001455 ClnCor: largest displacement from symmetrization is 2.17D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85410 0.00004 -0.00020 0.00038 0.00018 2.85428 R2 2.98083 -0.00037 -0.00096 -0.00065 -0.00160 2.97923 R3 2.05084 0.00002 0.00011 0.00002 0.00012 2.05097 R4 2.04688 0.00000 0.00001 0.00000 0.00001 2.04689 R5 2.48613 0.00036 0.00053 -0.00029 0.00025 2.48637 R6 2.03246 0.00009 0.00013 -0.00005 0.00008 2.03254 R7 8.15805 -0.00013 0.03252 0.00523 0.03774 8.19579 R8 2.02829 0.00000 -0.00001 -0.00002 -0.00003 2.02826 R9 2.03027 0.00013 0.00015 0.00005 0.00020 2.03047 R10 2.48613 0.00036 0.00053 -0.00029 0.00025 2.48637 R11 2.03027 0.00013 0.00015 0.00005 0.00020 2.03047 R12 2.02829 0.00000 -0.00001 -0.00002 -0.00003 2.02826 R13 2.85410 0.00004 -0.00020 0.00038 0.00018 2.85428 R14 2.03246 0.00009 0.00013 -0.00005 0.00008 2.03254 R15 2.04688 0.00000 0.00001 0.00000 0.00001 2.04689 R16 2.05084 0.00002 0.00011 0.00002 0.00012 2.05097 A1 2.00439 -0.00009 0.00014 -0.00007 0.00009 2.00448 A2 1.89680 0.00003 -0.00040 -0.00015 -0.00055 1.89625 A3 1.89811 0.00005 -0.00015 0.00034 0.00019 1.89830 A4 1.89642 -0.00001 0.00017 -0.00004 0.00013 1.89655 A5 1.89597 0.00004 0.00028 -0.00004 0.00022 1.89620 A6 1.86750 -0.00001 -0.00006 -0.00003 -0.00009 1.86741 A7 2.17051 0.00005 -0.00042 0.00034 -0.00009 2.17042 A8 2.02717 -0.00005 0.00007 0.00003 0.00010 2.02727 A9 2.08540 0.00000 0.00030 -0.00036 -0.00007 2.08533 A10 0.97773 -0.00007 -0.00782 -0.00152 -0.00935 0.96838 A11 2.12670 0.00001 0.00030 0.00016 0.00048 2.12719 A12 2.12533 0.00010 -0.00029 0.00021 -0.00005 2.12527 A13 1.99389 -0.00003 0.00350 -0.00028 0.00321 1.99710 A14 1.74554 0.00022 0.00411 0.00250 0.00659 1.75213 A15 2.03114 -0.00011 -0.00001 -0.00036 -0.00042 2.03071 A16 0.97773 -0.00007 -0.00782 -0.00152 -0.00935 0.96838 A17 1.74554 0.00022 0.00411 0.00250 0.00659 1.75213 A18 1.99389 -0.00003 0.00350 -0.00028 0.00321 1.99710 A19 2.12533 0.00010 -0.00029 0.00021 -0.00005 2.12527 A20 2.12670 0.00001 0.00030 0.00016 0.00048 2.12719 A21 2.03114 -0.00011 -0.00001 -0.00036 -0.00042 2.03071 A22 2.17051 0.00005 -0.00042 0.00034 -0.00009 2.17042 A23 2.08540 0.00000 0.00030 -0.00036 -0.00007 2.08533 A24 2.02717 -0.00005 0.00007 0.00003 0.00010 2.02727 A25 2.00439 -0.00009 0.00014 -0.00007 0.00009 2.00448 A26 1.89597 0.00004 0.00028 -0.00004 0.00022 1.89620 A27 1.89642 -0.00001 0.00017 -0.00004 0.00013 1.89655 A28 1.89811 0.00005 -0.00015 0.00034 0.00019 1.89830 A29 1.89680 0.00003 -0.00040 -0.00015 -0.00055 1.89625 A30 1.86750 -0.00001 -0.00006 -0.00003 -0.00009 1.86741 D1 2.01479 0.00012 0.00960 0.00184 0.01143 2.02622 D2 -1.14290 0.00004 0.00547 0.00249 0.00796 -1.13495 D3 -2.14060 0.00007 0.00961 0.00162 0.01124 -2.12936 D4 0.98489 -0.00002 0.00549 0.00228 0.00777 0.99265 D5 -0.11341 0.00009 0.00925 0.00169 0.01093 -0.10248 D6 3.01208 0.00001 0.00512 0.00234 0.00746 3.01954 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12936 -0.00003 -0.00012 -0.00036 -0.00048 -2.12984 D9 2.12800 -0.00004 -0.00029 -0.00027 -0.00056 2.12744 D10 -2.12800 0.00004 0.00029 0.00027 0.00056 -2.12744 D11 2.02582 0.00001 0.00017 -0.00009 0.00008 2.02591 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.12936 0.00003 0.00012 0.00036 0.00048 2.12984 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02582 -0.00001 -0.00017 0.00009 -0.00008 -2.02591 D16 -1.41726 -0.00019 -0.00415 -0.00118 -0.00533 -1.42260 D17 3.13020 -0.00011 -0.00451 0.00006 -0.00443 3.12577 D18 -0.01815 -0.00001 -0.00394 0.00106 -0.00289 -0.02104 D19 1.74093 -0.00010 0.00011 -0.00186 -0.00175 1.73918 D20 0.00521 -0.00002 -0.00025 -0.00062 -0.00085 0.00436 D21 3.14005 0.00008 0.00032 0.00038 0.00068 3.14073 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.12446 -0.00001 -0.00149 -0.00113 -0.00266 2.12180 D24 -1.97625 -0.00001 0.00306 -0.00004 0.00304 -1.97321 D25 1.97625 0.00001 -0.00306 0.00004 -0.00304 1.97321 D26 -2.18248 0.00000 -0.00456 -0.00109 -0.00570 -2.18818 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.12446 0.00001 0.00149 0.00113 0.00266 -2.12180 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.18248 0.00000 0.00456 0.00109 0.00570 2.18818 D31 1.41726 0.00019 0.00415 0.00118 0.00533 1.42260 D32 -1.74093 0.00010 -0.00011 0.00186 0.00175 -1.73918 D33 0.01815 0.00001 0.00394 -0.00106 0.00289 0.02104 D34 -3.14005 -0.00008 -0.00032 -0.00038 -0.00068 -3.14073 D35 -3.13020 0.00011 0.00451 -0.00006 0.00443 -3.12577 D36 -0.00521 0.00002 0.00025 0.00062 0.00085 -0.00436 D37 -2.01479 -0.00012 -0.00960 -0.00184 -0.01143 -2.02622 D38 0.11341 -0.00009 -0.00925 -0.00169 -0.01093 0.10248 D39 2.14060 -0.00007 -0.00961 -0.00162 -0.01124 2.12936 D40 1.14290 -0.00004 -0.00547 -0.00249 -0.00796 1.13495 D41 -3.01208 -0.00001 -0.00512 -0.00234 -0.00746 -3.01954 D42 -0.98489 0.00002 -0.00549 -0.00228 -0.00777 -0.99265 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.032077 0.001800 NO RMS Displacement 0.008156 0.001200 NO Predicted change in Energy=-2.477474D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.239864 1.085028 0.788270 2 6 0 -0.441735 -0.104068 1.422970 3 6 0 0.169345 -0.999557 2.168513 4 6 0 0.169345 -0.999557 -2.168513 5 6 0 -0.441735 -0.104068 -1.422970 6 6 0 0.239864 1.085028 -0.788270 7 1 0 -0.247383 1.990502 1.135598 8 1 0 -1.500147 -0.190668 1.252330 9 1 0 -1.500147 -0.190668 -1.252330 10 1 0 1.265429 1.124595 -1.134549 11 1 0 -0.247383 1.990502 -1.135598 12 1 0 1.265429 1.124595 1.134549 13 1 0 -0.357656 -1.822529 2.612335 14 1 0 1.225000 -0.949047 2.362286 15 1 0 1.225000 -0.949047 -2.362286 16 1 0 -0.357656 -1.822529 -2.612335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510421 0.000000 3 C 2.501107 1.315733 0.000000 4 C 3.618430 3.751542 4.337025 0.000000 5 C 2.601559 2.845939 3.751542 1.315733 0.000000 6 C 1.576540 2.601559 3.618430 2.501107 1.510421 7 H 1.085325 2.123106 3.190772 4.475630 3.312290 8 H 2.206896 1.075571 2.069033 3.891487 2.878361 9 H 2.969695 2.878361 3.891487 2.069033 1.075571 10 H 2.179583 3.311333 4.077210 2.604323 2.123018 11 H 2.181413 3.312290 4.475630 3.190772 2.123106 12 H 1.083170 2.123018 2.604323 4.077210 3.311333 13 H 3.483983 2.091595 1.073309 4.879705 4.386783 14 H 2.754175 2.091485 1.074479 4.652429 4.221393 15 H 3.877365 4.221393 4.652429 1.074479 2.091485 16 H 4.513872 4.386783 4.879705 1.073309 2.091595 6 7 8 9 10 6 C 0.000000 7 H 2.181413 0.000000 8 H 2.969695 2.518045 0.000000 9 H 2.206896 3.468302 2.504660 0.000000 10 H 1.083170 2.862161 3.882720 3.064669 0.000000 11 H 1.085325 2.271196 3.468302 2.518045 1.743100 12 H 2.179583 1.743100 3.064669 3.882720 2.269099 13 H 4.513872 4.090492 2.412026 4.347861 5.035781 14 H 3.877365 3.509078 3.038679 4.589882 4.065647 15 H 2.754175 4.800423 4.589882 3.038679 2.410179 16 H 3.483983 5.347745 4.347861 2.412026 3.674751 11 12 13 14 15 11 H 0.000000 12 H 2.862161 0.000000 13 H 5.347745 3.674751 0.000000 14 H 4.800423 2.410179 1.824910 0.000000 15 H 3.509078 4.065647 5.292885 4.724572 0.000000 16 H 4.090492 5.035781 5.224670 5.292885 1.824910 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194844 1.090445 0.788270 2 6 0 -0.446163 -0.121016 1.422970 3 6 0 0.194844 -0.995333 2.168513 4 6 0 0.194844 -0.995333 -2.168513 5 6 0 -0.446163 -0.121016 -1.422970 6 6 0 0.194844 1.090445 -0.788270 7 1 0 -0.322739 1.978928 1.135598 8 1 0 -1.501042 -0.243351 1.252330 9 1 0 -1.501042 -0.243351 -1.252330 10 1 0 1.218484 1.164662 -1.134549 11 1 0 -0.322739 1.978928 -1.135598 12 1 0 1.218484 1.164662 1.134549 13 1 0 -0.304033 -1.835652 2.612335 14 1 0 1.248187 -0.909161 2.362286 15 1 0 1.248187 -0.909161 -2.362286 16 1 0 -0.304033 -1.835652 -2.612335 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6445106 2.2240042 1.7937195 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6218842381 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 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") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.683020222 A.U. after 9 cycles Convg = 0.7520D-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 -0.000032722 0.000057533 -0.000049414 2 6 0.000042067 0.000057768 -0.000136600 3 6 0.000005842 -0.000032416 -0.000102335 4 6 0.000005842 -0.000032416 0.000102335 5 6 0.000042067 0.000057768 0.000136600 6 6 -0.000032722 0.000057533 0.000049414 7 1 0.000001690 -0.000002625 0.000029763 8 1 -0.000028836 0.000000446 -0.000039473 9 1 -0.000028836 0.000000446 0.000039473 10 1 -0.000008125 -0.000013912 -0.000019069 11 1 0.000001690 -0.000002625 -0.000029763 12 1 -0.000008125 -0.000013912 0.000019069 13 1 0.000000016 -0.000032600 -0.000043767 14 1 0.000020068 -0.000034194 0.000192847 15 1 0.000020068 -0.000034194 -0.000192847 16 1 0.000000016 -0.000032600 0.000043767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192847 RMS 0.000060483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000185895 RMS 0.000057231 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.02D-06 DEPred=-2.48D-06 R= 2.83D+00 SS= 1.41D+00 RLast= 5.52D-02 DXNew= 5.0454D-01 1.6547D-01 Trust test= 2.83D+00 RLast= 5.52D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00162 0.00362 0.01234 0.01882 0.02011 Eigenvalues --- 0.02943 0.03051 0.03695 0.03764 0.03973 Eigenvalues --- 0.04416 0.05051 0.05336 0.06343 0.07381 Eigenvalues --- 0.09667 0.10060 0.10239 0.10847 0.11008 Eigenvalues --- 0.11694 0.13137 0.13286 0.15997 0.16140 Eigenvalues --- 0.16913 0.19397 0.25544 0.29455 0.31050 Eigenvalues --- 0.35378 0.35391 0.35617 0.35622 0.36508 Eigenvalues --- 0.36571 0.36645 0.36809 0.36813 0.37106 Eigenvalues --- 0.60816 0.68298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.18642076D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.97849 -1.10044 -0.59668 1.28807 -0.56944 Iteration 1 RMS(Cart)= 0.00452824 RMS(Int)= 0.00001503 Iteration 2 RMS(Cart)= 0.00001263 RMS(Int)= 0.00001155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001155 ClnCor: largest displacement from symmetrization is 1.45D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85428 -0.00001 0.00026 -0.00025 0.00000 2.85428 R2 2.97923 -0.00005 -0.00086 0.00013 -0.00075 2.97848 R3 2.05097 0.00001 0.00004 0.00004 0.00007 2.05104 R4 2.04689 0.00000 -0.00001 0.00001 -0.00001 2.04689 R5 2.48637 0.00015 0.00003 0.00013 0.00014 2.48651 R6 2.03254 0.00003 0.00005 0.00001 0.00006 2.03259 R7 8.19579 -0.00008 0.01290 0.00349 0.01640 8.21219 R8 2.02826 0.00001 -0.00002 0.00004 0.00002 2.02828 R9 2.03047 0.00005 0.00021 -0.00004 0.00017 2.03064 R10 2.48637 0.00015 0.00003 0.00013 0.00014 2.48651 R11 2.03047 0.00005 0.00021 -0.00004 0.00017 2.03064 R12 2.02826 0.00001 -0.00002 0.00004 0.00002 2.02828 R13 2.85428 -0.00001 0.00026 -0.00025 0.00000 2.85428 R14 2.03254 0.00003 0.00005 0.00001 0.00006 2.03259 R15 2.04689 0.00000 -0.00001 0.00001 -0.00001 2.04689 R16 2.05097 0.00001 0.00004 0.00004 0.00007 2.05104 A1 2.00448 -0.00006 -0.00062 -0.00005 -0.00067 2.00380 A2 1.89625 0.00000 -0.00055 0.00027 -0.00028 1.89596 A3 1.89830 0.00000 0.00019 -0.00034 -0.00015 1.89815 A4 1.89655 0.00002 0.00067 -0.00016 0.00052 1.89707 A5 1.89620 0.00005 0.00047 0.00014 0.00061 1.89681 A6 1.86741 -0.00001 -0.00012 0.00014 0.00002 1.86743 A7 2.17042 0.00007 0.00031 0.00013 0.00042 2.17084 A8 2.02727 -0.00006 -0.00002 -0.00030 -0.00031 2.02696 A9 2.08533 -0.00001 -0.00032 0.00018 -0.00013 2.08521 A10 0.96838 -0.00002 -0.00413 -0.00090 -0.00501 0.96337 A11 2.12719 -0.00004 0.00047 -0.00038 0.00005 2.12724 A12 2.12527 0.00010 0.00015 0.00043 0.00058 2.12586 A13 1.99710 -0.00010 0.00088 -0.00096 -0.00008 1.99702 A14 1.75213 0.00019 0.00435 0.00161 0.00597 1.75810 A15 2.03071 -0.00006 -0.00061 -0.00005 -0.00063 2.03008 A16 0.96838 -0.00002 -0.00413 -0.00090 -0.00501 0.96337 A17 1.75213 0.00019 0.00435 0.00161 0.00597 1.75810 A18 1.99710 -0.00010 0.00088 -0.00096 -0.00008 1.99702 A19 2.12527 0.00010 0.00015 0.00043 0.00058 2.12586 A20 2.12719 -0.00004 0.00047 -0.00038 0.00005 2.12724 A21 2.03071 -0.00006 -0.00061 -0.00005 -0.00063 2.03008 A22 2.17042 0.00007 0.00031 0.00013 0.00042 2.17084 A23 2.08533 -0.00001 -0.00032 0.00018 -0.00013 2.08521 A24 2.02727 -0.00006 -0.00002 -0.00030 -0.00031 2.02696 A25 2.00448 -0.00006 -0.00062 -0.00005 -0.00067 2.00380 A26 1.89620 0.00005 0.00047 0.00014 0.00061 1.89681 A27 1.89655 0.00002 0.00067 -0.00016 0.00052 1.89707 A28 1.89830 0.00000 0.00019 -0.00034 -0.00015 1.89815 A29 1.89625 0.00000 -0.00055 0.00027 -0.00028 1.89596 A30 1.86741 -0.00001 -0.00012 0.00014 0.00002 1.86743 D1 2.02622 0.00004 0.00532 0.00110 0.00642 2.03264 D2 -1.13495 0.00002 0.00418 0.00134 0.00551 -1.12943 D3 -2.12936 0.00003 0.00534 0.00107 0.00641 -2.12295 D4 0.99265 0.00001 0.00420 0.00131 0.00551 0.99816 D5 -0.10248 0.00002 0.00500 0.00120 0.00620 -0.09628 D6 3.01954 0.00000 0.00386 0.00144 0.00530 3.02483 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12984 0.00000 -0.00017 0.00036 0.00020 -2.12965 D9 2.12744 -0.00002 -0.00064 0.00020 -0.00044 2.12699 D10 -2.12744 0.00002 0.00064 -0.00020 0.00044 -2.12699 D11 2.02591 0.00002 0.00047 0.00016 0.00064 2.02654 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.12984 0.00000 0.00017 -0.00036 -0.00020 2.12965 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02591 -0.00002 -0.00047 -0.00016 -0.00064 -2.02654 D16 -1.42260 -0.00013 -0.00342 -0.00067 -0.00411 -1.42671 D17 3.12577 -0.00001 -0.00221 0.00084 -0.00138 3.12439 D18 -0.02104 0.00004 -0.00042 0.00062 0.00020 -0.02084 D19 1.73918 -0.00010 -0.00225 -0.00091 -0.00318 1.73600 D20 0.00436 0.00002 -0.00103 0.00060 -0.00044 0.00391 D21 3.14073 0.00006 0.00076 0.00037 0.00113 -3.14132 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.12180 0.00000 -0.00200 -0.00041 -0.00241 2.11939 D24 -1.97321 0.00000 0.00080 0.00012 0.00089 -1.97232 D25 1.97321 0.00000 -0.00080 -0.00012 -0.00089 1.97232 D26 -2.18818 0.00000 -0.00280 -0.00052 -0.00330 -2.19147 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.12180 0.00000 0.00200 0.00041 0.00241 -2.11939 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.18818 0.00000 0.00280 0.00052 0.00330 2.19147 D31 1.42260 0.00013 0.00342 0.00067 0.00411 1.42671 D32 -1.73918 0.00010 0.00225 0.00091 0.00318 -1.73600 D33 0.02104 -0.00004 0.00042 -0.00062 -0.00020 0.02084 D34 -3.14073 -0.00006 -0.00076 -0.00037 -0.00113 3.14132 D35 -3.12577 0.00001 0.00221 -0.00084 0.00138 -3.12439 D36 -0.00436 -0.00002 0.00103 -0.00060 0.00044 -0.00391 D37 -2.02622 -0.00004 -0.00532 -0.00110 -0.00642 -2.03264 D38 0.10248 -0.00002 -0.00500 -0.00120 -0.00620 0.09628 D39 2.12936 -0.00003 -0.00534 -0.00107 -0.00641 2.12295 D40 1.13495 -0.00002 -0.00418 -0.00134 -0.00551 1.12943 D41 -3.01954 0.00000 -0.00386 -0.00144 -0.00530 -3.02483 D42 -0.99265 -0.00001 -0.00420 -0.00131 -0.00551 -0.99816 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.020147 0.001800 NO RMS Displacement 0.004530 0.001200 NO Predicted change in Energy=-1.526134D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240925 1.084136 0.788071 2 6 0 -0.440849 -0.105351 1.421848 3 6 0 0.168194 -0.997767 2.172853 4 6 0 0.168194 -0.997767 -2.172853 5 6 0 -0.440849 -0.105351 -1.421848 6 6 0 0.240925 1.084136 -0.788071 7 1 0 -0.246681 1.989253 1.135942 8 1 0 -1.498269 -0.194486 1.246244 9 1 0 -1.498269 -0.194486 -1.246244 10 1 0 1.266282 1.123524 -1.134976 11 1 0 -0.246681 1.989253 -1.135942 12 1 0 1.266282 1.123524 1.134976 13 1 0 -0.359522 -1.820335 2.616597 14 1 0 1.222637 -0.944719 2.372948 15 1 0 1.222637 -0.944719 -2.372948 16 1 0 -0.359522 -1.820335 -2.616597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510420 0.000000 3 C 2.501445 1.315807 0.000000 4 C 3.620314 3.753560 4.345705 0.000000 5 C 2.600661 2.843696 3.753560 1.315807 0.000000 6 C 1.576142 2.600661 3.620314 2.501445 1.510420 7 H 1.085362 2.122925 3.188980 4.476888 3.311700 8 H 2.206715 1.075601 2.069049 3.887491 2.871376 9 H 2.966160 2.871376 3.887491 2.069049 1.075601 10 H 2.179682 3.310858 4.080123 2.604392 2.122905 11 H 2.181472 3.311700 4.476888 3.188980 2.122925 12 H 1.083167 2.122905 2.604392 4.080123 3.310858 13 H 3.484249 2.091700 1.073318 4.888142 4.388259 14 H 2.755330 2.091965 1.074570 4.666794 4.227552 15 H 3.882274 4.227552 4.666794 1.074570 2.091965 16 H 4.515335 4.388259 4.888142 1.073318 2.091700 6 7 8 9 10 6 C 0.000000 7 H 2.181472 0.000000 8 H 2.966160 2.519396 0.000000 9 H 2.206715 3.465544 2.492489 0.000000 10 H 1.083167 2.862797 3.879446 3.064681 0.000000 11 H 1.085362 2.271883 3.465544 2.519396 1.743141 12 H 2.179682 1.743141 3.064681 3.879446 2.269952 13 H 4.515335 4.088769 2.412052 4.343002 5.038238 14 H 3.882274 3.506747 3.039020 4.589633 4.072476 15 H 2.755330 4.804102 4.589633 3.039020 2.410832 16 H 3.484249 5.348573 4.343002 2.412052 3.674880 11 12 13 14 15 11 H 0.000000 12 H 2.862797 0.000000 13 H 5.348573 3.674880 0.000000 14 H 4.804102 2.410832 1.824636 0.000000 15 H 3.506747 4.072476 5.307116 4.745895 0.000000 16 H 4.088769 5.038238 5.233193 5.307116 1.824636 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194554 1.089882 0.788071 2 6 0 -0.445275 -0.122683 1.421848 3 6 0 0.194554 -0.993290 2.172853 4 6 0 0.194554 -0.993290 -2.172853 5 6 0 -0.445275 -0.122683 -1.421848 6 6 0 0.194554 1.089882 -0.788071 7 1 0 -0.324355 1.977424 1.135942 8 1 0 -1.498938 -0.248681 1.246244 9 1 0 -1.498938 -0.248681 -1.246244 10 1 0 1.217910 1.165045 -1.134976 11 1 0 -0.324355 1.977424 -1.135942 12 1 0 1.217910 1.165045 1.134976 13 1 0 -0.304122 -1.833781 2.616597 14 1 0 1.246502 -0.903461 2.372948 15 1 0 1.246502 -0.903461 -2.372948 16 1 0 -0.304122 -1.833781 -2.616597 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6573306 2.2197440 1.7915815 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6071411498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 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") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.683023667 A.U. after 9 cycles Convg = 0.5235D-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 -0.000009779 0.000003228 0.000067910 2 6 0.000021364 0.000007720 0.000029346 3 6 0.000028306 0.000041491 -0.000024838 4 6 0.000028306 0.000041491 0.000024838 5 6 0.000021364 0.000007720 -0.000029346 6 6 -0.000009779 0.000003228 -0.000067910 7 1 0.000006400 -0.000001255 -0.000010064 8 1 0.000008459 -0.000017407 0.000003820 9 1 0.000008459 -0.000017407 -0.000003820 10 1 0.000005440 0.000011029 0.000008381 11 1 0.000006400 -0.000001255 0.000010064 12 1 0.000005440 0.000011029 -0.000008381 13 1 -0.000030931 -0.000044324 -0.000098036 14 1 -0.000029258 -0.000000484 0.000086602 15 1 -0.000029258 -0.000000484 -0.000086602 16 1 -0.000030931 -0.000044324 0.000098036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098036 RMS 0.000035869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000104152 RMS 0.000033133 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.45D-06 DEPred=-1.53D-06 R= 2.26D+00 SS= 1.41D+00 RLast= 3.02D-02 DXNew= 5.0454D-01 9.0573D-02 Trust test= 2.26D+00 RLast= 3.02D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00158 0.00362 0.01231 0.01582 0.02011 Eigenvalues --- 0.02796 0.02938 0.03248 0.03762 0.03948 Eigenvalues --- 0.04266 0.04705 0.05335 0.06058 0.07389 Eigenvalues --- 0.09353 0.09663 0.10369 0.10669 0.10878 Eigenvalues --- 0.11660 0.11962 0.13294 0.15672 0.15997 Eigenvalues --- 0.16438 0.19409 0.26096 0.29455 0.31095 Eigenvalues --- 0.35378 0.35397 0.35617 0.35623 0.36508 Eigenvalues --- 0.36571 0.36645 0.36809 0.36809 0.37262 Eigenvalues --- 0.60832 0.68459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.66860640D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.23963 -1.64378 0.06603 0.82439 -0.48627 Iteration 1 RMS(Cart)= 0.00227222 RMS(Int)= 0.00000776 Iteration 2 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000681 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000681 ClnCor: largest displacement from symmetrization is 1.93D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85428 0.00002 -0.00003 0.00010 0.00008 2.85436 R2 2.97848 0.00007 -0.00034 0.00047 0.00013 2.97861 R3 2.05104 -0.00001 0.00004 -0.00005 -0.00001 2.05102 R4 2.04689 0.00000 0.00000 0.00001 0.00002 2.04691 R5 2.48651 -0.00002 -0.00005 -0.00001 -0.00006 2.48646 R6 2.03259 -0.00001 0.00000 -0.00002 -0.00002 2.03257 R7 8.21219 -0.00002 0.00169 0.00141 0.00310 8.21529 R8 2.02828 0.00001 0.00003 0.00003 0.00006 2.02834 R9 2.03064 -0.00001 0.00004 -0.00006 -0.00001 2.03063 R10 2.48651 -0.00002 -0.00005 -0.00001 -0.00006 2.48646 R11 2.03064 -0.00001 0.00004 -0.00006 -0.00001 2.03063 R12 2.02828 0.00001 0.00003 0.00003 0.00006 2.02834 R13 2.85428 0.00002 -0.00003 0.00010 0.00008 2.85436 R14 2.03259 -0.00001 0.00000 -0.00002 -0.00002 2.03257 R15 2.04689 0.00000 0.00000 0.00001 0.00002 2.04691 R16 2.05104 -0.00001 0.00004 -0.00005 -0.00001 2.05102 A1 2.00380 -0.00002 -0.00057 -0.00019 -0.00076 2.00305 A2 1.89596 0.00001 0.00020 -0.00008 0.00012 1.89609 A3 1.89815 0.00002 -0.00013 0.00049 0.00036 1.89852 A4 1.89707 0.00000 0.00008 -0.00003 0.00004 1.89711 A5 1.89681 0.00000 0.00030 -0.00007 0.00023 1.89704 A6 1.86743 0.00000 0.00016 -0.00012 0.00005 1.86748 A7 2.17084 0.00005 0.00051 0.00015 0.00067 2.17151 A8 2.02696 -0.00001 -0.00040 0.00026 -0.00015 2.02681 A9 2.08521 -0.00004 -0.00010 -0.00041 -0.00051 2.08470 A10 0.96337 0.00000 -0.00124 -0.00045 -0.00169 0.96168 A11 2.12724 -0.00005 -0.00032 -0.00011 -0.00043 2.12681 A12 2.12586 0.00005 0.00079 -0.00013 0.00065 2.12650 A13 1.99702 -0.00010 -0.00190 -0.00060 -0.00250 1.99452 A14 1.75810 0.00009 0.00373 0.00052 0.00425 1.76235 A15 2.03008 0.00000 -0.00048 0.00024 -0.00021 2.02987 A16 0.96337 0.00000 -0.00124 -0.00045 -0.00169 0.96168 A17 1.75810 0.00009 0.00373 0.00052 0.00425 1.76235 A18 1.99702 -0.00010 -0.00190 -0.00060 -0.00250 1.99452 A19 2.12586 0.00005 0.00079 -0.00013 0.00065 2.12650 A20 2.12724 -0.00005 -0.00032 -0.00011 -0.00043 2.12681 A21 2.03008 0.00000 -0.00048 0.00024 -0.00021 2.02987 A22 2.17084 0.00005 0.00051 0.00015 0.00067 2.17151 A23 2.08521 -0.00004 -0.00010 -0.00041 -0.00051 2.08470 A24 2.02696 -0.00001 -0.00040 0.00026 -0.00015 2.02681 A25 2.00380 -0.00002 -0.00057 -0.00019 -0.00076 2.00305 A26 1.89681 0.00000 0.00030 -0.00007 0.00023 1.89704 A27 1.89707 0.00000 0.00008 -0.00003 0.00004 1.89711 A28 1.89815 0.00002 -0.00013 0.00049 0.00036 1.89852 A29 1.89596 0.00001 0.00020 -0.00008 0.00012 1.89609 A30 1.86743 0.00000 0.00016 -0.00012 0.00005 1.86748 D1 2.03264 0.00000 0.00173 0.00063 0.00236 2.03500 D2 -1.12943 0.00001 0.00276 0.00036 0.00313 -1.12631 D3 -2.12295 -0.00001 0.00159 0.00039 0.00199 -2.12096 D4 0.99816 0.00000 0.00263 0.00013 0.00276 1.00092 D5 -0.09628 0.00000 0.00183 0.00048 0.00231 -0.09397 D6 3.02483 0.00001 0.00286 0.00021 0.00308 3.02791 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12965 -0.00001 0.00033 -0.00045 -0.00012 -2.12977 D9 2.12699 0.00000 -0.00006 -0.00026 -0.00033 2.12667 D10 -2.12699 0.00000 0.00006 0.00026 0.00033 -2.12667 D11 2.02654 -0.00001 0.00040 -0.00020 0.00020 2.02675 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.12965 0.00001 -0.00033 0.00045 0.00012 2.12977 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02654 0.00001 -0.00040 0.00020 -0.00020 -2.02675 D16 -1.42671 -0.00006 -0.00183 -0.00061 -0.00244 -1.42914 D17 3.12439 0.00005 0.00114 0.00036 0.00149 3.12588 D18 -0.02084 0.00004 0.00194 -0.00010 0.00185 -0.01900 D19 1.73600 -0.00006 -0.00290 -0.00034 -0.00323 1.73277 D20 0.00391 0.00004 0.00007 0.00062 0.00069 0.00460 D21 -3.14132 0.00003 0.00088 0.00017 0.00105 -3.14027 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.11939 0.00000 -0.00141 -0.00043 -0.00183 2.11756 D24 -1.97232 0.00000 -0.00043 -0.00011 -0.00055 -1.97287 D25 1.97232 0.00000 0.00043 0.00011 0.00055 1.97287 D26 -2.19147 -0.00001 -0.00098 -0.00032 -0.00128 -2.19276 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.11939 0.00000 0.00141 0.00043 0.00183 -2.11756 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.19147 0.00001 0.00098 0.00032 0.00128 2.19276 D31 1.42671 0.00006 0.00183 0.00061 0.00244 1.42914 D32 -1.73600 0.00006 0.00290 0.00034 0.00323 -1.73277 D33 0.02084 -0.00004 -0.00194 0.00010 -0.00185 0.01900 D34 3.14132 -0.00003 -0.00088 -0.00017 -0.00105 3.14027 D35 -3.12439 -0.00005 -0.00114 -0.00036 -0.00149 -3.12588 D36 -0.00391 -0.00004 -0.00007 -0.00062 -0.00069 -0.00460 D37 -2.03264 0.00000 -0.00173 -0.00063 -0.00236 -2.03500 D38 0.09628 0.00000 -0.00183 -0.00048 -0.00231 0.09397 D39 2.12295 0.00001 -0.00159 -0.00039 -0.00199 2.12096 D40 1.12943 -0.00001 -0.00276 -0.00036 -0.00313 1.12631 D41 -3.02483 -0.00001 -0.00286 -0.00021 -0.00308 -3.02791 D42 -0.99816 0.00000 -0.00263 -0.00013 -0.00276 -1.00092 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.010018 0.001800 NO RMS Displacement 0.002272 0.001200 NO Predicted change in Energy=-4.932421D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241614 1.084442 0.788105 2 6 0 -0.440128 -0.105662 1.420859 3 6 0 0.167558 -0.997434 2.173673 4 6 0 0.167558 -0.997434 -2.173673 5 6 0 -0.440128 -0.105662 -1.420859 6 6 0 0.241614 1.084442 -0.788105 7 1 0 -0.246499 1.989261 1.136017 8 1 0 -1.496889 -0.196441 1.242233 9 1 0 -1.496889 -0.196441 -1.242233 10 1 0 1.266885 1.124205 -1.135246 11 1 0 -0.246499 1.989261 -1.136017 12 1 0 1.266885 1.124205 1.135246 13 1 0 -0.360899 -1.820875 2.614986 14 1 0 1.221076 -0.943241 2.378249 15 1 0 1.221076 -0.943241 -2.378249 16 1 0 -0.360899 -1.820875 -2.614986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510462 0.000000 3 C 2.501897 1.315777 0.000000 4 C 3.621025 3.753025 4.347346 0.000000 5 C 2.600123 2.841718 3.753025 1.315777 0.000000 6 C 1.576210 2.600123 3.621025 2.501897 1.510462 7 H 1.085354 2.123048 3.188812 4.477258 3.311164 8 H 2.206646 1.075589 2.068708 3.883348 2.866539 9 H 2.964005 2.866539 3.883348 2.068708 1.075589 10 H 2.179918 3.310610 4.081521 2.605418 2.123215 11 H 2.181558 3.311164 4.477258 3.188812 2.123048 12 H 1.083175 2.123215 2.605418 4.081521 3.310610 13 H 3.484448 2.091452 1.073350 4.887594 4.385918 14 H 2.756701 2.092303 1.074564 4.672562 4.230172 15 H 3.885440 4.230172 4.672562 1.074564 2.092303 16 H 4.514966 4.385918 4.887594 1.073350 2.091452 6 7 8 9 10 6 C 0.000000 7 H 2.181558 0.000000 8 H 2.964005 2.520328 0.000000 9 H 2.206646 3.463646 2.484467 0.000000 10 H 1.083175 2.863091 3.877494 3.064963 0.000000 11 H 1.085354 2.272034 3.463646 2.520328 1.743173 12 H 2.179918 1.743173 3.064963 3.877494 2.270492 13 H 4.514966 4.088713 2.411163 4.336750 5.038593 14 H 3.885440 3.506634 3.039009 4.588348 4.076896 15 H 2.756701 4.806601 4.588348 3.039009 2.412776 16 H 3.484448 5.347920 4.336750 2.411163 3.675977 11 12 13 14 15 11 H 0.000000 12 H 2.863091 0.000000 13 H 5.347920 3.675977 0.000000 14 H 4.806601 2.412776 1.824536 0.000000 15 H 3.506634 4.076896 5.310864 4.756498 0.000000 16 H 4.088713 5.038593 5.229972 5.310864 1.824536 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194373 1.090259 0.788105 2 6 0 -0.444631 -0.123328 1.420859 3 6 0 0.194373 -0.992934 2.173673 4 6 0 0.194373 -0.992934 -2.173673 5 6 0 -0.444631 -0.123328 -1.420859 6 6 0 0.194373 1.090259 -0.788105 7 1 0 -0.325596 1.977154 1.136017 8 1 0 -1.497497 -0.251617 1.242233 9 1 0 -1.497497 -0.251617 -1.242233 10 1 0 1.217583 1.166444 -1.135246 11 1 0 -0.325596 1.977154 -1.136017 12 1 0 1.217583 1.166444 1.135246 13 1 0 -0.304478 -1.834640 2.614986 14 1 0 1.245298 -0.901324 2.378249 15 1 0 1.245298 -0.901324 -2.378249 16 1 0 -0.304478 -1.834640 -2.614986 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6585279 2.2197358 1.7912668 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6105559324 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 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") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.683025317 A.U. after 9 cycles Convg = 0.3189D-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 -0.000018895 -0.000021223 0.000081521 2 6 0.000017203 0.000018684 0.000020923 3 6 0.000032377 0.000011895 0.000051232 4 6 0.000032377 0.000011895 -0.000051232 5 6 0.000017203 0.000018684 -0.000020923 6 6 -0.000018895 -0.000021223 -0.000081521 7 1 -0.000001614 0.000003281 -0.000012463 8 1 0.000008768 0.000001851 -0.000001602 9 1 0.000008768 0.000001851 0.000001602 10 1 -0.000004800 -0.000011122 0.000005149 11 1 -0.000001614 0.000003281 0.000012463 12 1 -0.000004800 -0.000011122 -0.000005149 13 1 -0.000020623 -0.000011042 -0.000056704 14 1 -0.000012415 0.000007675 -0.000000795 15 1 -0.000012415 0.000007675 0.000000795 16 1 -0.000020623 -0.000011042 0.000056704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081521 RMS 0.000026419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000068434 RMS 0.000014839 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.65D-06 DEPred=-4.93D-07 R= 3.34D+00 SS= 1.41D+00 RLast= 1.45D-02 DXNew= 5.0454D-01 4.3466D-02 Trust test= 3.34D+00 RLast= 1.45D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00144 0.00362 0.01231 0.01261 0.02012 Eigenvalues --- 0.02656 0.02936 0.03125 0.03764 0.03941 Eigenvalues --- 0.03975 0.04747 0.05336 0.06218 0.07393 Eigenvalues --- 0.08062 0.09656 0.10333 0.10896 0.11053 Eigenvalues --- 0.11577 0.11643 0.13291 0.15156 0.15997 Eigenvalues --- 0.16219 0.19414 0.25892 0.29455 0.31451 Eigenvalues --- 0.35378 0.35392 0.35617 0.35630 0.36508 Eigenvalues --- 0.36571 0.36645 0.36809 0.36814 0.37300 Eigenvalues --- 0.60837 0.69056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.87202047D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36557 -0.39967 -0.12261 0.22526 -0.06854 Iteration 1 RMS(Cart)= 0.00052097 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000148 ClnCor: largest displacement from symmetrization is 9.40D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85436 -0.00003 -0.00001 -0.00012 -0.00012 2.85424 R2 2.97861 0.00007 0.00032 0.00002 0.00034 2.97895 R3 2.05102 0.00000 -0.00002 0.00002 0.00000 2.05102 R4 2.04691 -0.00001 0.00000 -0.00002 -0.00002 2.04688 R5 2.48646 -0.00001 -0.00005 0.00004 -0.00001 2.48645 R6 2.03257 -0.00001 -0.00003 0.00001 -0.00002 2.03255 R7 8.21529 0.00001 -0.00077 0.00025 -0.00052 8.21477 R8 2.02834 0.00000 0.00002 -0.00003 -0.00001 2.02833 R9 2.03063 -0.00001 -0.00005 0.00001 -0.00004 2.03060 R10 2.48646 -0.00001 -0.00005 0.00004 -0.00001 2.48645 R11 2.03063 -0.00001 -0.00005 0.00001 -0.00004 2.03060 R12 2.02834 0.00000 0.00002 -0.00003 -0.00001 2.02833 R13 2.85436 -0.00003 -0.00001 -0.00012 -0.00012 2.85424 R14 2.03257 -0.00001 -0.00003 0.00001 -0.00002 2.03255 R15 2.04691 -0.00001 0.00000 -0.00002 -0.00002 2.04688 R16 2.05102 0.00000 -0.00002 0.00002 0.00000 2.05102 A1 2.00305 0.00000 -0.00011 -0.00002 -0.00013 2.00292 A2 1.89609 0.00001 0.00005 0.00015 0.00020 1.89629 A3 1.89852 -0.00001 0.00006 -0.00007 0.00000 1.89851 A4 1.89711 -0.00001 -0.00004 -0.00009 -0.00013 1.89697 A5 1.89704 0.00000 0.00004 -0.00009 -0.00005 1.89699 A6 1.86748 0.00001 0.00000 0.00014 0.00014 1.86761 A7 2.17151 0.00001 0.00020 0.00000 0.00020 2.17172 A8 2.02681 -0.00001 -0.00003 -0.00007 -0.00010 2.02671 A9 2.08470 0.00000 -0.00016 0.00007 -0.00009 2.08460 A10 0.96168 0.00000 0.00011 -0.00009 0.00002 0.96170 A11 2.12681 -0.00003 -0.00021 -0.00010 -0.00030 2.12651 A12 2.12650 0.00001 0.00018 -0.00001 0.00017 2.12667 A13 1.99452 -0.00004 -0.00103 -0.00018 -0.00121 1.99331 A14 1.76235 0.00001 0.00075 -0.00001 0.00074 1.76308 A15 2.02987 0.00002 0.00003 0.00011 0.00014 2.03000 A16 0.96168 0.00000 0.00011 -0.00009 0.00002 0.96170 A17 1.76235 0.00001 0.00075 -0.00001 0.00074 1.76308 A18 1.99452 -0.00004 -0.00103 -0.00018 -0.00121 1.99331 A19 2.12650 0.00001 0.00018 -0.00001 0.00017 2.12667 A20 2.12681 -0.00003 -0.00021 -0.00010 -0.00030 2.12651 A21 2.02987 0.00002 0.00003 0.00011 0.00014 2.03000 A22 2.17151 0.00001 0.00020 0.00000 0.00020 2.17172 A23 2.08470 0.00000 -0.00016 0.00007 -0.00009 2.08460 A24 2.02681 -0.00001 -0.00003 -0.00007 -0.00010 2.02671 A25 2.00305 0.00000 -0.00011 -0.00002 -0.00013 2.00292 A26 1.89704 0.00000 0.00004 -0.00009 -0.00005 1.89699 A27 1.89711 -0.00001 -0.00004 -0.00009 -0.00013 1.89697 A28 1.89852 -0.00001 0.00006 -0.00007 0.00000 1.89851 A29 1.89609 0.00001 0.00005 0.00015 0.00020 1.89629 A30 1.86748 0.00001 0.00000 0.00014 0.00014 1.86761 D1 2.03500 -0.00001 -0.00012 0.00013 0.00001 2.03501 D2 -1.12631 0.00000 0.00042 0.00014 0.00057 -1.12574 D3 -2.12096 -0.00001 -0.00020 0.00010 -0.00010 -2.12107 D4 1.00092 0.00000 0.00034 0.00012 0.00046 1.00137 D5 -0.09397 0.00000 -0.00015 0.00031 0.00017 -0.09380 D6 3.02791 0.00001 0.00039 0.00033 0.00072 3.02864 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12977 0.00001 -0.00004 0.00017 0.00013 -2.12964 D9 2.12667 0.00001 -0.00004 0.00011 0.00007 2.12674 D10 -2.12667 -0.00001 0.00004 -0.00011 -0.00007 -2.12674 D11 2.02675 0.00000 0.00000 0.00006 0.00006 2.02681 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.12977 -0.00001 0.00004 -0.00017 -0.00013 2.12964 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02675 0.00000 0.00000 -0.00006 -0.00006 -2.02681 D16 -1.42914 0.00000 -0.00020 -0.00009 -0.00029 -1.42943 D17 3.12588 0.00003 0.00097 0.00014 0.00112 3.12699 D18 -0.01900 0.00001 0.00080 -0.00016 0.00064 -0.01835 D19 1.73277 -0.00001 -0.00076 -0.00010 -0.00086 1.73191 D20 0.00460 0.00002 0.00041 0.00013 0.00054 0.00515 D21 -3.14027 0.00000 0.00025 -0.00018 0.00007 -3.14020 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.11756 0.00000 -0.00033 0.00001 -0.00031 2.11725 D24 -1.97287 0.00001 -0.00035 0.00004 -0.00031 -1.97318 D25 1.97287 -0.00001 0.00035 -0.00004 0.00031 1.97318 D26 -2.19276 -0.00001 0.00002 -0.00002 0.00000 -2.19276 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.11756 0.00000 0.00033 -0.00001 0.00031 -2.11725 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.19276 0.00001 -0.00002 0.00002 0.00000 2.19276 D31 1.42914 0.00000 0.00020 0.00009 0.00029 1.42943 D32 -1.73277 0.00001 0.00076 0.00010 0.00086 -1.73191 D33 0.01900 -0.00001 -0.00080 0.00016 -0.00064 0.01835 D34 3.14027 0.00000 -0.00025 0.00018 -0.00007 3.14020 D35 -3.12588 -0.00003 -0.00097 -0.00014 -0.00112 -3.12699 D36 -0.00460 -0.00002 -0.00041 -0.00013 -0.00054 -0.00515 D37 -2.03500 0.00001 0.00012 -0.00013 -0.00001 -2.03501 D38 0.09397 0.00000 0.00015 -0.00031 -0.00017 0.09380 D39 2.12096 0.00001 0.00020 -0.00010 0.00010 2.12107 D40 1.12631 0.00000 -0.00042 -0.00014 -0.00057 1.12574 D41 -3.02791 -0.00001 -0.00039 -0.00033 -0.00072 -3.02864 D42 -1.00092 0.00000 -0.00034 -0.00012 -0.00046 -1.00137 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002493 0.001800 NO RMS Displacement 0.000521 0.001200 YES Predicted change in Energy=-1.169573D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241652 1.084641 0.788195 2 6 0 -0.439977 -0.105555 1.420745 3 6 0 0.167517 -0.997469 2.173535 4 6 0 0.167517 -0.997469 -2.173535 5 6 0 -0.439977 -0.105555 -1.420745 6 6 0 0.241652 1.084641 -0.788195 7 1 0 -0.246513 1.989482 1.135968 8 1 0 -1.496601 -0.196630 1.241535 9 1 0 -1.496601 -0.196630 -1.241535 10 1 0 1.266931 1.124377 -1.135282 11 1 0 -0.246513 1.989482 -1.135968 12 1 0 1.266931 1.124377 1.135282 13 1 0 -0.361152 -1.821403 2.613666 14 1 0 1.220860 -0.943189 2.378884 15 1 0 1.220860 -0.943189 -2.378884 16 1 0 -0.361152 -1.821403 -2.613666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510398 0.000000 3 C 2.501968 1.315771 0.000000 4 C 3.621122 3.752787 4.347070 0.000000 5 C 2.600115 2.841490 3.752787 1.315771 0.000000 6 C 1.576391 2.600115 3.621122 2.501968 1.510398 7 H 1.085352 2.123136 3.189019 4.477288 3.311101 8 H 2.206511 1.075577 2.068636 3.882439 2.865743 9 H 2.963609 2.865743 3.882439 2.068636 1.075577 10 H 2.180032 3.310519 4.081570 2.605554 2.123147 11 H 2.181616 3.311101 4.477288 3.189019 2.123136 12 H 1.083165 2.123147 2.605554 4.081570 3.310519 13 H 3.484366 2.091270 1.073347 4.886272 4.384840 14 H 2.757033 2.092376 1.074545 4.673007 4.230507 15 H 3.886043 4.230507 4.673007 1.074545 2.092376 16 H 4.514546 4.384840 4.886272 1.073347 2.091270 6 7 8 9 10 6 C 0.000000 7 H 2.181616 0.000000 8 H 2.963609 2.520506 0.000000 9 H 2.206511 3.463283 2.483070 0.000000 10 H 1.083165 2.863127 3.877038 3.064875 0.000000 11 H 1.085352 2.271936 3.463283 2.520506 1.743250 12 H 2.180032 1.743250 3.064875 3.877038 2.270563 13 H 4.514546 4.088959 2.410784 4.334941 5.038143 14 H 3.886043 3.506934 3.038998 4.587960 4.077537 15 H 2.757033 4.807071 4.587960 3.038998 2.413192 16 H 3.484366 5.347499 4.334941 2.410784 3.676125 11 12 13 14 15 11 H 0.000000 12 H 2.863127 0.000000 13 H 5.347499 3.676125 0.000000 14 H 4.807071 2.413192 1.824594 0.000000 15 H 3.506934 4.077537 5.310327 4.757767 0.000000 16 H 4.088959 5.038143 5.227333 5.310327 1.824594 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194337 1.090405 0.788195 2 6 0 -0.444509 -0.123291 1.420745 3 6 0 0.194337 -0.993023 2.173535 4 6 0 0.194337 -0.993023 -2.173535 5 6 0 -0.444509 -0.123291 -1.420745 6 6 0 0.194337 1.090405 -0.788195 7 1 0 -0.325716 1.977304 1.135968 8 1 0 -1.497224 -0.251906 1.241535 9 1 0 -1.497224 -0.251906 -1.241535 10 1 0 1.217553 1.166599 -1.135282 11 1 0 -0.325716 1.977304 -1.135968 12 1 0 1.217553 1.166599 1.135282 13 1 0 -0.304679 -1.835248 2.613666 14 1 0 1.245081 -0.901297 2.378884 15 1 0 1.245081 -0.901297 -2.378884 16 1 0 -0.304679 -1.835248 -2.613666 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6577297 2.2200864 1.7913410 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6130070971 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 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") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.683025493 A.U. after 8 cycles Convg = 0.1398D-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 0.000000764 -0.000004695 0.000026823 2 6 -0.000000706 0.000005660 -0.000007561 3 6 0.000004851 -0.000004660 0.000022027 4 6 0.000004851 -0.000004660 -0.000022027 5 6 -0.000000706 0.000005660 0.000007561 6 6 0.000000764 -0.000004695 -0.000026823 7 1 0.000001533 -0.000002751 -0.000001835 8 1 -0.000000686 -0.000002627 0.000002282 9 1 -0.000000686 -0.000002627 -0.000002282 10 1 0.000001215 0.000003682 0.000002795 11 1 0.000001533 -0.000002751 0.000001835 12 1 0.000001215 0.000003682 -0.000002795 13 1 -0.000005941 -0.000000607 -0.000008894 14 1 -0.000001031 0.000005997 -0.000009271 15 1 -0.000001031 0.000005997 0.000009271 16 1 -0.000005941 -0.000000607 0.000008894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026823 RMS 0.000008288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018938 RMS 0.000003403 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.76D-07 DEPred=-1.17D-07 R= 1.51D+00 Trust test= 1.51D+00 RLast= 3.63D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00146 0.00362 0.01231 0.01368 0.02012 Eigenvalues --- 0.02664 0.02936 0.03062 0.03675 0.03765 Eigenvalues --- 0.03942 0.04509 0.05337 0.06177 0.07393 Eigenvalues --- 0.07571 0.09654 0.10082 0.10642 0.10900 Eigenvalues --- 0.11352 0.11642 0.13289 0.15068 0.15997 Eigenvalues --- 0.16260 0.19414 0.25126 0.29456 0.31274 Eigenvalues --- 0.35378 0.35401 0.35617 0.35637 0.36508 Eigenvalues --- 0.36573 0.36645 0.36809 0.36813 0.36967 Eigenvalues --- 0.60838 0.67298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.73554156D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11614 -0.09291 -0.09375 0.10057 -0.03006 Iteration 1 RMS(Cart)= 0.00004766 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 ClnCor: largest displacement from symmetrization is 1.65D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85424 0.00000 -0.00001 -0.00001 -0.00002 2.85422 R2 2.97895 0.00002 0.00005 0.00006 0.00011 2.97905 R3 2.05102 0.00000 0.00000 -0.00001 -0.00001 2.05101 R4 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R5 2.48645 0.00000 -0.00001 0.00001 0.00000 2.48645 R6 2.03255 0.00000 0.00000 0.00001 0.00000 2.03255 R7 8.21477 0.00000 -0.00001 -0.00003 -0.00004 8.21474 R8 2.02833 0.00000 0.00000 0.00000 0.00000 2.02833 R9 2.03060 0.00000 -0.00001 0.00000 -0.00001 2.03059 R10 2.48645 0.00000 -0.00001 0.00001 0.00000 2.48645 R11 2.03060 0.00000 -0.00001 0.00000 -0.00001 2.03059 R12 2.02833 0.00000 0.00000 0.00000 0.00000 2.02833 R13 2.85424 0.00000 -0.00001 -0.00001 -0.00002 2.85422 R14 2.03255 0.00000 0.00000 0.00001 0.00000 2.03255 R15 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R16 2.05102 0.00000 0.00000 -0.00001 -0.00001 2.05101 A1 2.00292 0.00000 0.00002 -0.00003 -0.00001 2.00291 A2 1.89629 0.00000 0.00003 -0.00002 0.00001 1.89629 A3 1.89851 0.00000 0.00002 0.00002 0.00005 1.89856 A4 1.89697 0.00000 -0.00005 0.00002 -0.00002 1.89695 A5 1.89699 0.00000 -0.00004 0.00002 -0.00002 1.89697 A6 1.86761 0.00000 0.00001 -0.00001 0.00000 1.86761 A7 2.17172 0.00000 0.00001 -0.00001 0.00000 2.17171 A8 2.02671 0.00000 0.00001 0.00001 0.00002 2.02673 A9 2.08460 0.00000 -0.00002 0.00000 -0.00002 2.08458 A10 0.96170 0.00000 0.00003 -0.00001 0.00002 0.96172 A11 2.12651 0.00000 -0.00003 0.00000 -0.00004 2.12647 A12 2.12667 0.00000 -0.00001 -0.00003 -0.00004 2.12663 A13 1.99331 -0.00001 -0.00010 -0.00002 -0.00012 1.99319 A14 1.76308 -0.00001 -0.00004 -0.00002 -0.00006 1.76302 A15 2.03000 0.00001 0.00004 0.00004 0.00008 2.03008 A16 0.96170 0.00000 0.00003 -0.00001 0.00002 0.96172 A17 1.76308 -0.00001 -0.00004 -0.00002 -0.00006 1.76302 A18 1.99331 -0.00001 -0.00010 -0.00002 -0.00012 1.99319 A19 2.12667 0.00000 -0.00001 -0.00003 -0.00004 2.12663 A20 2.12651 0.00000 -0.00003 0.00000 -0.00004 2.12647 A21 2.03000 0.00001 0.00004 0.00004 0.00008 2.03008 A22 2.17172 0.00000 0.00001 -0.00001 0.00000 2.17171 A23 2.08460 0.00000 -0.00002 0.00000 -0.00002 2.08458 A24 2.02671 0.00000 0.00001 0.00001 0.00002 2.02673 A25 2.00292 0.00000 0.00002 -0.00003 -0.00001 2.00291 A26 1.89699 0.00000 -0.00004 0.00002 -0.00002 1.89697 A27 1.89697 0.00000 -0.00005 0.00002 -0.00002 1.89695 A28 1.89851 0.00000 0.00002 0.00002 0.00005 1.89856 A29 1.89629 0.00000 0.00003 -0.00002 0.00001 1.89629 A30 1.86761 0.00000 0.00001 -0.00001 0.00000 1.86761 D1 2.03501 0.00000 -0.00005 0.00003 -0.00002 2.03498 D2 -1.12574 0.00000 -0.00001 0.00001 0.00000 -1.12574 D3 -2.12107 0.00000 -0.00008 0.00002 -0.00006 -2.12112 D4 1.00137 0.00000 -0.00004 0.00000 -0.00004 1.00134 D5 -0.09380 0.00000 -0.00004 0.00001 -0.00003 -0.09383 D6 3.02864 0.00000 0.00001 -0.00002 -0.00001 3.02863 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12964 0.00000 -0.00002 -0.00003 -0.00004 -2.12968 D9 2.12674 0.00000 0.00001 -0.00003 -0.00002 2.12672 D10 -2.12674 0.00000 -0.00001 0.00003 0.00002 -2.12672 D11 2.02681 0.00000 -0.00003 0.00001 -0.00003 2.02678 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.12964 0.00000 0.00002 0.00003 0.00004 2.12968 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02681 0.00000 0.00003 -0.00001 0.00003 -2.02678 D16 -1.42943 0.00000 0.00004 -0.00004 0.00000 -1.42942 D17 3.12699 0.00000 0.00013 -0.00001 0.00012 3.12712 D18 -0.01835 0.00000 0.00002 -0.00004 -0.00003 -0.01838 D19 1.73191 0.00000 0.00000 -0.00001 -0.00001 1.73190 D20 0.00515 0.00000 0.00008 0.00002 0.00010 0.00525 D21 -3.14020 0.00000 -0.00003 -0.00002 -0.00004 -3.14024 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.11725 0.00000 0.00001 -0.00003 -0.00002 2.11723 D24 -1.97318 0.00000 -0.00002 0.00000 -0.00002 -1.97320 D25 1.97318 0.00000 0.00002 0.00000 0.00002 1.97320 D26 -2.19276 0.00000 0.00003 -0.00002 0.00001 -2.19275 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.11725 0.00000 -0.00001 0.00003 0.00002 -2.11723 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.19276 0.00000 -0.00003 0.00002 -0.00001 2.19275 D31 1.42943 0.00000 -0.00004 0.00004 0.00000 1.42942 D32 -1.73191 0.00000 0.00000 0.00001 0.00001 -1.73190 D33 0.01835 0.00000 -0.00002 0.00004 0.00003 0.01838 D34 3.14020 0.00000 0.00003 0.00002 0.00004 3.14024 D35 -3.12699 0.00000 -0.00013 0.00001 -0.00012 -3.12712 D36 -0.00515 0.00000 -0.00008 -0.00002 -0.00010 -0.00525 D37 -2.03501 0.00000 0.00005 -0.00003 0.00002 -2.03498 D38 0.09380 0.00000 0.00004 -0.00001 0.00003 0.09383 D39 2.12107 0.00000 0.00008 -0.00002 0.00006 2.12112 D40 1.12574 0.00000 0.00001 -0.00001 0.00000 1.12574 D41 -3.02864 0.00000 -0.00001 0.00002 0.00001 -3.02863 D42 -1.00137 0.00000 0.00004 0.00000 0.00004 -1.00134 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000234 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-4.234929D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5104 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5764 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0854 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0832 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3158 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0756 -DE/DX = 0.0 ! ! R7 R(3,4) 4.3471 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0733 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0745 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3158 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0745 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0733 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5104 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0756 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0832 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0854 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.7587 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.6492 -DE/DX = 0.0 ! ! A3 A(2,1,12) 108.7769 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.6886 -DE/DX = 0.0 ! ! A5 A(6,1,12) 108.6894 -DE/DX = 0.0 ! ! A6 A(7,1,12) 107.0064 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.4302 -DE/DX = 0.0 ! ! A8 A(1,2,8) 116.122 -DE/DX = 0.0 ! ! A9 A(3,2,8) 119.4388 -DE/DX = 0.0 ! ! A10 A(2,3,4) 55.1012 -DE/DX = 0.0 ! ! A11 A(2,3,13) 121.8398 -DE/DX = 0.0 ! ! A12 A(2,3,14) 121.8492 -DE/DX = 0.0 ! ! A13 A(4,3,13) 114.2083 -DE/DX = 0.0 ! ! A14 A(4,3,14) 101.0171 -DE/DX = 0.0 ! ! A15 A(13,3,14) 116.3106 -DE/DX = 0.0 ! ! A16 A(3,4,5) 55.1012 -DE/DX = 0.0 ! ! A17 A(3,4,15) 101.0171 -DE/DX = 0.0 ! ! A18 A(3,4,16) 114.2083 -DE/DX = 0.0 ! ! A19 A(5,4,15) 121.8492 -DE/DX = 0.0 ! ! A20 A(5,4,16) 121.8398 -DE/DX = 0.0 ! ! A21 A(15,4,16) 116.3106 -DE/DX = 0.0 ! ! A22 A(4,5,6) 124.4302 -DE/DX = 0.0 ! ! A23 A(4,5,9) 119.4388 -DE/DX = 0.0 ! ! A24 A(6,5,9) 116.122 -DE/DX = 0.0 ! ! A25 A(1,6,5) 114.7587 -DE/DX = 0.0 ! ! A26 A(1,6,10) 108.6894 -DE/DX = 0.0 ! ! A27 A(1,6,11) 108.6886 -DE/DX = 0.0 ! ! A28 A(5,6,10) 108.7769 -DE/DX = 0.0 ! ! A29 A(5,6,11) 108.6492 -DE/DX = 0.0 ! ! A30 A(10,6,11) 107.0064 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 116.5974 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -64.5 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -121.5281 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 57.3745 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -5.3745 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 173.5281 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -122.0194 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 121.8531 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -121.8531 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 116.1275 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 122.0194 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -116.1275 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -81.9003 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 179.1634 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -1.0516 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 99.2311 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) 0.2948 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -179.9202 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 121.3093 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -113.0549 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 113.0549 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -125.6357 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -121.3093 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 125.6357 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 81.9003 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -99.2311 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 1.0516 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 179.9202 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -179.1634 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) -0.2948 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -116.5974 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 5.3745 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 121.5281 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 64.5 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -173.5281 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -57.3745 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241652 1.084641 0.788195 2 6 0 -0.439977 -0.105555 1.420745 3 6 0 0.167517 -0.997469 2.173535 4 6 0 0.167517 -0.997469 -2.173535 5 6 0 -0.439977 -0.105555 -1.420745 6 6 0 0.241652 1.084641 -0.788195 7 1 0 -0.246513 1.989482 1.135968 8 1 0 -1.496601 -0.196630 1.241535 9 1 0 -1.496601 -0.196630 -1.241535 10 1 0 1.266931 1.124377 -1.135282 11 1 0 -0.246513 1.989482 -1.135968 12 1 0 1.266931 1.124377 1.135282 13 1 0 -0.361152 -1.821403 2.613666 14 1 0 1.220860 -0.943189 2.378884 15 1 0 1.220860 -0.943189 -2.378884 16 1 0 -0.361152 -1.821403 -2.613666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510398 0.000000 3 C 2.501968 1.315771 0.000000 4 C 3.621122 3.752787 4.347070 0.000000 5 C 2.600115 2.841490 3.752787 1.315771 0.000000 6 C 1.576391 2.600115 3.621122 2.501968 1.510398 7 H 1.085352 2.123136 3.189019 4.477288 3.311101 8 H 2.206511 1.075577 2.068636 3.882439 2.865743 9 H 2.963609 2.865743 3.882439 2.068636 1.075577 10 H 2.180032 3.310519 4.081570 2.605554 2.123147 11 H 2.181616 3.311101 4.477288 3.189019 2.123136 12 H 1.083165 2.123147 2.605554 4.081570 3.310519 13 H 3.484366 2.091270 1.073347 4.886272 4.384840 14 H 2.757033 2.092376 1.074545 4.673007 4.230507 15 H 3.886043 4.230507 4.673007 1.074545 2.092376 16 H 4.514546 4.384840 4.886272 1.073347 2.091270 6 7 8 9 10 6 C 0.000000 7 H 2.181616 0.000000 8 H 2.963609 2.520506 0.000000 9 H 2.206511 3.463283 2.483070 0.000000 10 H 1.083165 2.863127 3.877038 3.064875 0.000000 11 H 1.085352 2.271936 3.463283 2.520506 1.743250 12 H 2.180032 1.743250 3.064875 3.877038 2.270563 13 H 4.514546 4.088959 2.410784 4.334941 5.038143 14 H 3.886043 3.506934 3.038998 4.587960 4.077537 15 H 2.757033 4.807071 4.587960 3.038998 2.413192 16 H 3.484366 5.347499 4.334941 2.410784 3.676125 11 12 13 14 15 11 H 0.000000 12 H 2.863127 0.000000 13 H 5.347499 3.676125 0.000000 14 H 4.807071 2.413192 1.824594 0.000000 15 H 3.506934 4.077537 5.310327 4.757767 0.000000 16 H 4.088959 5.038143 5.227333 5.310327 1.824594 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194337 1.090405 0.788195 2 6 0 -0.444509 -0.123291 1.420745 3 6 0 0.194337 -0.993023 2.173535 4 6 0 0.194337 -0.993023 -2.173535 5 6 0 -0.444509 -0.123291 -1.420745 6 6 0 0.194337 1.090405 -0.788195 7 1 0 -0.325716 1.977304 1.135968 8 1 0 -1.497224 -0.251906 1.241535 9 1 0 -1.497224 -0.251906 -1.241535 10 1 0 1.217553 1.166599 -1.135282 11 1 0 -0.325716 1.977304 -1.135968 12 1 0 1.217553 1.166599 1.135282 13 1 0 -0.304679 -1.835248 2.613666 14 1 0 1.245081 -0.901297 2.378884 15 1 0 1.245081 -0.901297 -2.378884 16 1 0 -0.304679 -1.835248 -2.613666 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6577297 2.2200864 1.7913410 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.17055 -11.16997 -11.16892 -11.16854 -11.15427 Alpha occ. eigenvalues -- -11.15425 -1.09484 -1.04825 -0.97383 -0.86741 Alpha occ. eigenvalues -- -0.77448 -0.73385 -0.65966 -0.62207 -0.60856 Alpha occ. eigenvalues -- -0.58588 -0.56073 -0.52191 -0.49431 -0.48282 Alpha occ. eigenvalues -- -0.45682 -0.35931 -0.35723 Alpha virt. eigenvalues -- 0.18070 0.20814 0.27381 0.27747 0.30855 Alpha virt. eigenvalues -- 0.31410 0.33358 0.33516 0.35616 0.38017 Alpha virt. eigenvalues -- 0.41246 0.43388 0.45783 0.46628 0.58428 Alpha virt. eigenvalues -- 0.58883 0.63459 0.84358 0.93004 0.94798 Alpha virt. eigenvalues -- 0.95185 0.97835 1.01087 1.01897 1.08045 Alpha virt. eigenvalues -- 1.08249 1.08917 1.10398 1.12358 1.13130 Alpha virt. eigenvalues -- 1.17540 1.20614 1.27064 1.31016 1.32943 Alpha virt. eigenvalues -- 1.34752 1.35951 1.37636 1.40341 1.41665 Alpha virt. eigenvalues -- 1.42751 1.46249 1.59599 1.69083 1.69383 Alpha virt. eigenvalues -- 1.76526 1.91986 1.96147 2.14994 2.23601 Alpha virt. eigenvalues -- 2.65461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449529 0.272934 -0.080407 0.001360 -0.065232 0.219756 2 C 0.272934 5.264775 0.549253 0.000062 -0.015081 -0.065232 3 C -0.080407 0.549253 5.188385 -0.000239 0.000062 0.001360 4 C 0.001360 0.000062 -0.000239 5.188385 0.549253 -0.080407 5 C -0.065232 -0.015081 0.000062 0.549253 5.264775 0.272934 6 C 0.219756 -0.065232 0.001360 -0.080407 0.272934 5.449529 7 H 0.386933 -0.050413 0.001019 -0.000034 0.002739 -0.045256 8 H -0.040180 0.399250 -0.040894 -0.000010 0.000224 -0.000009 9 H -0.000009 0.000224 -0.000010 -0.040894 0.399250 -0.040180 10 H -0.038785 0.002640 -0.000008 0.001159 -0.051282 0.394195 11 H -0.045256 0.002739 -0.000034 0.001019 -0.050413 0.386933 12 H 0.394195 -0.051282 0.001159 -0.000008 0.002640 -0.038785 13 H 0.002690 -0.051120 0.395918 0.000005 0.000013 -0.000067 14 H -0.001792 -0.055163 0.400195 -0.000006 0.000023 0.000012 15 H 0.000012 0.000023 -0.000006 0.400195 -0.055163 -0.001792 16 H -0.000067 0.000013 0.000005 0.395918 -0.051120 0.002690 7 8 9 10 11 12 1 C 0.386933 -0.040180 -0.000009 -0.038785 -0.045256 0.394195 2 C -0.050413 0.399250 0.000224 0.002640 0.002739 -0.051282 3 C 0.001019 -0.040894 -0.000010 -0.000008 -0.000034 0.001159 4 C -0.000034 -0.000010 -0.040894 0.001159 0.001019 -0.000008 5 C 0.002739 0.000224 0.399250 -0.051282 -0.050413 0.002640 6 C -0.045256 -0.000009 -0.040180 0.394195 0.386933 -0.038785 7 H 0.508883 -0.000620 0.000061 0.001908 -0.003622 -0.024110 8 H -0.000620 0.460031 0.001108 -0.000007 0.000061 0.002230 9 H 0.000061 0.001108 0.460031 0.002230 -0.000620 -0.000007 10 H 0.001908 -0.000007 0.002230 0.491309 -0.024110 -0.004435 11 H -0.003622 0.000061 -0.000620 -0.024110 0.508883 0.001908 12 H -0.024110 0.002230 -0.000007 -0.004435 0.001908 0.491309 13 H -0.000069 -0.002060 -0.000002 0.000001 0.000001 0.000068 14 H 0.000068 0.002321 0.000001 -0.000005 -0.000001 0.002468 15 H -0.000001 0.000001 0.002321 0.002468 0.000068 -0.000005 16 H 0.000001 -0.000002 -0.002060 0.000068 -0.000069 0.000001 13 14 15 16 1 C 0.002690 -0.001792 0.000012 -0.000067 2 C -0.051120 -0.055163 0.000023 0.000013 3 C 0.395918 0.400195 -0.000006 0.000005 4 C 0.000005 -0.000006 0.400195 0.395918 5 C 0.000013 0.000023 -0.055163 -0.051120 6 C -0.000067 0.000012 -0.001792 0.002690 7 H -0.000069 0.000068 -0.000001 0.000001 8 H -0.002060 0.002321 0.000001 -0.000002 9 H -0.000002 0.000001 0.002321 -0.002060 10 H 0.000001 -0.000005 0.002468 0.000068 11 H 0.000001 -0.000001 0.000068 -0.000069 12 H 0.000068 0.002468 -0.000005 0.000001 13 H 0.467955 -0.021780 0.000000 0.000000 14 H -0.021780 0.470771 0.000000 0.000000 15 H 0.000000 0.000000 0.470771 -0.021780 16 H 0.000000 0.000000 -0.021780 0.467955 Mulliken atomic charges: 1 1 C -0.455682 2 C -0.203622 3 C -0.415755 4 C -0.415755 5 C -0.203622 6 C -0.455682 7 H 0.222512 8 H 0.218557 9 H 0.218557 10 H 0.222654 11 H 0.222512 12 H 0.222654 13 H 0.208450 14 H 0.202888 15 H 0.202888 16 H 0.208450 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010516 2 C 0.014934 3 C -0.004418 4 C -0.004418 5 C 0.014934 6 C -0.010516 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 733.2949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0659 Y= 0.3589 Z= 0.0000 Tot= 0.3649 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4214 YY= -38.3387 ZZ= -41.5570 XY= 0.4716 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3510 YY= 0.4337 ZZ= -2.7846 XY= 0.4716 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4839 YYY= 0.6973 ZZZ= 0.0000 XYY= -1.9188 XXY= -0.5458 XXZ= 0.0000 XZZ= 4.2025 YZZ= -7.8924 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.2374 YYYY= -255.8702 ZZZZ= -702.4416 XXXY= -3.5846 XXXZ= 0.0000 YYYX= -4.4097 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.6028 XXZZ= -118.9915 YYZZ= -137.1885 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.7057 N-N= 2.186130070971D+02 E-N=-9.754805555137D+02 KE= 2.312654480259D+02 Symmetry A' KE= 1.162288093244D+02 Symmetry A" KE= 1.150366387015D+02 1|1|UNPC-CHWS-273|FOpt|RHF|3-21G|C6H10|YC5410|08-Feb-2013|0||# opt hf/ 3-21g geom=connectivity||BOATQST2SECOND irc lastpoint opt||0,1|C,0.241 6515976,1.0846406692,0.7881953329|C,-0.439976624,-0.1055546089,1.42074 51031|C,0.1675167918,-0.9974687916,2.1735351904|C,0.1675168088,-0.9974 687925,-2.1735351891|C,-0.4399766129,-0.1055546096,-1.420745107|C,0.24 16516038,1.0846406689,-0.788195332|H,-0.2465134123,1.9894823839,1.1359 682435|H,-1.4966010421,-0.1966296857,1.2415350035|H,-1.4966010324,-0.1 966296863,-1.2415350156|H,1.2669311476,1.1243770126,-1.1352817376|H,-0 .2465134035,1.9894823834,-1.1359682468|H,1.2669311388,1.1243770131,1.1 352817464|H,-0.3611515536,-1.8214031527,2.6136664197|H,1.2208600177,-0 .9431889105,2.3788835344|H,1.2208600363,-0.9431889116,-2.3788835249|H, -0.3611515332,-1.8214031539,-2.6136664222||Version=EM64W-G09RevC.01|St ate=1-A'|HF=-231.6830255|RMSD=1.398e-009|RMSF=8.288e-006|Dipole=-0.020 9033,0.1420281,0.|Quadrupole=1.7710369,0.2992744,-2.0703113,0.2990731, 0.,0.|PG=CS [X(C6H10)]||@ UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 08 13:58:14 2013.