Entering Link 1 = C:\G03W\l1.exe PID= 4824. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 21-Mar-2011 ****************************************** %chk=H:\Lab Reports\Year 3\Computational\Module 3\Chair and boat transition stat es\optfreq_chairts_partd.chk ---------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- opt freq chair part d --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.44029 -0.0006 0.30483 H 1.80361 -0.00073 1.31763 C 1.07083 1.20759 -0.25365 H 1.35912 2.12856 0.21831 H 0.89593 1.27482 -1.31005 C 1.06984 -1.20828 -0.25364 H 1.35719 -2.1296 0.21817 H 0.89424 -1.27523 -1.30993 C -1.44019 0.00046 -0.30485 H -1.80327 0.00064 -1.31774 C -1.07089 -1.20754 0.25365 H -1.35879 -2.12856 -0.21841 H -0.89582 -1.27485 1.31003 C -1.06988 1.20836 0.25368 H -1.35735 2.12958 -0.21828 H -0.89494 1.27539 1.3101 The following ModRedundant input section has been read: B 6 11 D B 3 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3814 estimate D2E/DX2 ! ! R3 R(1,6) 1.3812 estimate D2E/DX2 ! ! R4 R(1,11) 2.7866 estimate D2E/DX2 ! ! R5 R(1,13) 2.8446 estimate D2E/DX2 ! ! R6 R(1,14) 2.7866 estimate D2E/DX2 ! ! R7 R(1,16) 2.8446 estimate D2E/DX2 ! ! R8 R(3,4) 1.0743 estimate D2E/DX2 ! ! R9 R(3,5) 1.0729 estimate D2E/DX2 ! ! R10 R(3,9) 2.7866 estimate D2E/DX2 ! ! R11 R(3,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R12 R(3,15) 2.5976 estimate D2E/DX2 ! ! R13 R(3,16) 2.5128 estimate D2E/DX2 ! ! R14 R(4,14) 2.5977 estimate D2E/DX2 ! ! R15 R(5,9) 2.8446 estimate D2E/DX2 ! ! R16 R(5,14) 2.5128 estimate D2E/DX2 ! ! R17 R(6,7) 1.0742 estimate D2E/DX2 ! ! R18 R(6,8) 1.0729 estimate D2E/DX2 ! ! R19 R(6,9) 2.7864 estimate D2E/DX2 ! ! R20 R(6,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(6,12) 2.5974 estimate D2E/DX2 ! ! R22 R(6,13) 2.5126 estimate D2E/DX2 ! ! R23 R(7,11) 2.5975 estimate D2E/DX2 ! ! R24 R(8,9) 2.8438 estimate D2E/DX2 ! ! R25 R(8,11) 2.5122 estimate D2E/DX2 ! ! R26 R(9,10) 1.076 estimate D2E/DX2 ! ! R27 R(9,11) 1.3812 estimate D2E/DX2 ! ! R28 R(9,14) 1.3813 estimate D2E/DX2 ! ! R29 R(11,12) 1.0743 estimate D2E/DX2 ! ! R30 R(11,13) 1.0729 estimate D2E/DX2 ! ! R31 R(14,15) 1.0743 estimate D2E/DX2 ! ! R32 R(14,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.0972 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1033 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.9763 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0292 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.7684 estimate D2E/DX2 ! ! A6 A(4,3,5) 114.9993 estimate D2E/DX2 ! ! A7 A(1,6,7) 120.0384 estimate D2E/DX2 ! ! A8 A(1,6,8) 119.7725 estimate D2E/DX2 ! ! A9 A(7,6,8) 115.0032 estimate D2E/DX2 ! ! A10 A(10,9,11) 118.1006 estimate D2E/DX2 ! ! A11 A(10,9,14) 118.0958 estimate D2E/DX2 ! ! A12 A(11,9,14) 121.9804 estimate D2E/DX2 ! ! A13 A(9,11,12) 120.0347 estimate D2E/DX2 ! ! A14 A(9,11,13) 119.7787 estimate D2E/DX2 ! ! A15 A(12,11,13) 114.9994 estimate D2E/DX2 ! ! A16 A(9,14,15) 120.0316 estimate D2E/DX2 ! ! A17 A(9,14,16) 119.7669 estimate D2E/DX2 ! ! A18 A(15,14,16) 115.0019 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 14.4032 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 167.6499 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 178.7295 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -28.0239 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -14.4007 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -167.6901 estimate D2E/DX2 ! ! D7 D(3,1,6,7) -178.726 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 27.9846 estimate D2E/DX2 ! ! D9 D(10,9,11,12) -14.3887 estimate D2E/DX2 ! ! D10 D(10,9,11,13) -167.674 estimate D2E/DX2 ! ! D11 D(14,9,11,12) -178.7137 estimate D2E/DX2 ! ! D12 D(14,9,11,13) 28.001 estimate D2E/DX2 ! ! D13 D(10,9,14,15) 14.4086 estimate D2E/DX2 ! ! D14 D(10,9,14,16) 167.6644 estimate D2E/DX2 ! ! D15 D(11,9,14,15) 178.7343 estimate D2E/DX2 ! ! D16 D(11,9,14,16) -28.0099 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 76 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440290 -0.000601 0.304833 2 1 0 1.803614 -0.000728 1.317633 3 6 0 1.070835 1.207594 -0.253648 4 1 0 1.359123 2.128562 0.218308 5 1 0 0.895928 1.274824 -1.310054 6 6 0 1.069836 -1.208282 -0.253638 7 1 0 1.357193 -2.129602 0.218168 8 1 0 0.894243 -1.275231 -1.309930 9 6 0 -1.440185 0.000465 -0.304851 10 1 0 -1.803273 0.000636 -1.317745 11 6 0 -1.070888 -1.207541 0.253652 12 1 0 -1.358789 -2.128565 -0.218412 13 1 0 -0.895817 -1.274853 1.310029 14 6 0 -1.069876 1.208363 0.253683 15 1 0 -1.357354 2.129577 -0.218283 16 1 0 -0.894938 1.275395 1.310101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 C 1.381352 2.113275 0.000000 4 H 2.132465 2.437204 1.074260 0.000000 5 H 2.128590 3.058703 1.072896 1.810886 0.000000 6 C 1.381165 2.113175 2.415875 3.382446 2.704084 7 H 2.132384 2.437257 3.382527 4.258164 3.760099 8 H 2.128452 3.058660 2.703948 3.759977 2.550055 9 C 2.944292 3.626940 2.786575 3.555084 2.844617 10 H 3.626770 4.467086 3.293865 4.109535 2.984845 11 C 2.786636 3.294118 3.267599 4.127443 3.532092 12 H 3.554835 4.109491 4.127259 5.069605 4.225930 13 H 2.844562 2.985026 3.532046 4.226091 4.071368 14 C 2.786601 3.294061 2.200006 2.597701 2.512782 15 H 3.555013 4.109618 2.597576 2.751338 2.645722 16 H 2.844648 2.985085 2.512801 2.645883 3.173706 6 7 8 9 10 6 C 0.000000 7 H 1.074247 0.000000 8 H 1.072878 1.810900 0.000000 9 C 2.786377 3.554724 2.843789 0.000000 10 H 3.293715 4.109196 2.984039 1.076005 0.000000 11 C 2.200009 2.597505 2.512192 1.381154 2.113142 12 H 2.597379 2.750847 2.644946 2.132338 2.437129 13 H 2.512624 2.645527 3.173090 2.128524 3.058684 14 C 3.267401 4.127219 3.531414 1.381343 2.113259 15 H 4.127202 5.069503 4.225410 2.132480 2.437222 16 H 3.531893 4.225922 4.070801 2.128570 3.058702 11 12 13 14 15 11 C 0.000000 12 H 1.074251 0.000000 13 H 1.072900 1.810883 0.000000 14 C 2.415905 3.382519 2.704169 0.000000 15 H 3.382476 4.258142 3.760173 1.074258 0.000000 16 H 2.704074 3.760113 2.550249 1.072901 1.810915 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440290 -0.000601 0.304833 2 1 0 1.803614 -0.000728 1.317633 3 6 0 1.070835 1.207594 -0.253648 4 1 0 1.359123 2.128562 0.218308 5 1 0 0.895928 1.274824 -1.310054 6 6 0 1.069836 -1.208282 -0.253638 7 1 0 1.357193 -2.129602 0.218168 8 1 0 0.894243 -1.275231 -1.309930 9 6 0 -1.440185 0.000465 -0.304851 10 1 0 -1.803273 0.000636 -1.317745 11 6 0 -1.070888 -1.207541 0.253652 12 1 0 -1.358789 -2.128565 -0.218412 13 1 0 -0.895817 -1.274853 1.310029 14 6 0 -1.069876 1.208363 0.253683 15 1 0 -1.357354 2.129577 -0.218283 16 1 0 -0.894938 1.275395 1.310101 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619764 3.6641308 2.3302485 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7276515896 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.615184971 A.U. after 11 cycles Convg = 0.4432D-08 -V/T = 2.0022 S**2 = 0.0000 ********************************************************************** 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 -- -11.17051 -11.16986 -11.16961 -11.16936 -11.15288 Alpha occ. eigenvalues -- -11.15286 -1.08959 -1.03947 -0.94007 -0.87945 Alpha occ. eigenvalues -- -0.75811 -0.74720 -0.65314 -0.63692 -0.60337 Alpha occ. eigenvalues -- -0.57887 -0.52961 -0.51245 -0.50422 -0.49622 Alpha occ. eigenvalues -- -0.47972 -0.30274 -0.30056 Alpha virt. eigenvalues -- 0.15805 0.16897 0.28178 0.28801 0.31315 Alpha virt. eigenvalues -- 0.31970 0.32723 0.32984 0.37699 0.38177 Alpha virt. eigenvalues -- 0.38745 0.38748 0.41750 0.53954 0.53999 Alpha virt. eigenvalues -- 0.58240 0.58635 0.87533 0.88086 0.88576 Alpha virt. eigenvalues -- 0.93204 0.98204 0.99651 1.06224 1.07159 Alpha virt. eigenvalues -- 1.07224 1.08353 1.11642 1.13242 1.18320 Alpha virt. eigenvalues -- 1.24302 1.30023 1.30331 1.31633 1.33880 Alpha virt. eigenvalues -- 1.34742 1.38110 1.40394 1.41092 1.43300 Alpha virt. eigenvalues -- 1.46203 1.51049 1.60784 1.64801 1.65641 Alpha virt. eigenvalues -- 1.75801 1.86358 1.97268 2.23379 2.26205 Alpha virt. eigenvalues -- 2.66236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272797 0.405897 0.441226 -0.046116 -0.051664 0.441370 2 H 0.405897 0.464212 -0.040897 -0.002141 0.002195 -0.040906 3 C 0.441226 -0.040897 5.304082 0.389709 0.397102 -0.106025 4 H -0.046116 -0.002141 0.389709 0.470963 -0.023622 0.003066 5 H -0.051664 0.002195 0.397102 -0.023622 0.469714 0.000588 6 C 0.441370 -0.040906 -0.106025 0.003066 0.000588 5.304235 7 H -0.046116 -0.002140 0.003065 -0.000058 -0.000016 0.389725 8 H -0.051673 0.002196 0.000588 -0.000016 0.001812 0.397128 9 C -0.038488 0.000026 -0.036297 0.000512 -0.003742 -0.036323 10 H 0.000026 0.000003 0.000132 -0.000007 0.000266 0.000132 11 C -0.036289 0.000131 -0.016853 0.000124 0.000322 0.096247 12 H 0.000513 -0.000007 0.000124 0.000000 -0.000005 -0.006575 13 H -0.003744 0.000266 0.000322 -0.000005 0.000002 -0.011849 14 C -0.036297 0.000133 0.096519 -0.006575 -0.011851 -0.016858 15 H 0.000512 -0.000007 -0.006581 -0.000047 -0.000245 0.000124 16 H -0.003740 0.000265 -0.011849 -0.000245 0.000523 0.000322 7 8 9 10 11 12 1 C -0.046116 -0.051673 -0.038488 0.000026 -0.036289 0.000513 2 H -0.002140 0.002196 0.000026 0.000003 0.000131 -0.000007 3 C 0.003065 0.000588 -0.036297 0.000132 -0.016853 0.000124 4 H -0.000058 -0.000016 0.000512 -0.000007 0.000124 0.000000 5 H -0.000016 0.001812 -0.003742 0.000266 0.000322 -0.000005 6 C 0.389725 0.397128 -0.036323 0.000132 0.096247 -0.006575 7 H 0.470919 -0.023614 0.000513 -0.000007 -0.006572 -0.000047 8 H -0.023614 0.469682 -0.003751 0.000266 -0.011868 -0.000246 9 C 0.000513 -0.003751 5.272824 0.405898 0.441371 -0.046128 10 H -0.000007 0.000266 0.405898 0.464224 -0.040912 -0.002141 11 C -0.006572 -0.011868 0.441371 -0.040912 5.304229 0.389722 12 H -0.000047 -0.000246 -0.046128 -0.002141 0.389722 0.470943 13 H -0.000246 0.000524 -0.051658 0.002195 0.397119 -0.023618 14 C 0.000124 0.000323 0.441225 -0.040900 -0.106018 0.003065 15 H 0.000000 -0.000005 -0.046113 -0.002140 0.003065 -0.000058 16 H -0.000005 0.000002 -0.051669 0.002195 0.000590 -0.000016 13 14 15 16 1 C -0.003744 -0.036297 0.000512 -0.003740 2 H 0.000266 0.000133 -0.000007 0.000265 3 C 0.000322 0.096519 -0.006581 -0.011849 4 H -0.000005 -0.006575 -0.000047 -0.000245 5 H 0.000002 -0.011851 -0.000245 0.000523 6 C -0.011849 -0.016858 0.000124 0.000322 7 H -0.000246 0.000124 0.000000 -0.000005 8 H 0.000524 0.000323 -0.000005 0.000002 9 C -0.051658 0.441225 -0.046113 -0.051669 10 H 0.002195 -0.040900 -0.002140 0.002195 11 C 0.397119 -0.106018 0.003065 0.000590 12 H -0.023618 0.003065 -0.000058 -0.000016 13 H 0.469668 0.000586 -0.000016 0.001812 14 C 0.000586 5.304084 0.389710 0.397102 15 H -0.000016 0.389710 0.470951 -0.023617 16 H 0.001812 0.397102 -0.023617 0.469708 Mulliken atomic charges: 1 1 C -0.248215 2 H 0.210773 3 C -0.414368 4 H 0.214458 5 H 0.218622 6 C -0.414401 7 H 0.214477 8 H 0.218653 9 C -0.248200 10 H 0.210769 11 C -0.414407 12 H 0.214476 13 H 0.218642 14 C -0.414371 15 H 0.214468 16 H 0.218622 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.037442 2 H 0.000000 3 C 0.018712 4 H 0.000000 5 H 0.000000 6 C 0.018729 7 H 0.000000 8 H 0.000000 9 C -0.037431 10 H 0.000000 11 C 0.018712 12 H 0.000000 13 H 0.000000 14 C 0.018719 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 594.6213 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9762 YY= -35.6216 ZZ= -36.6083 XY= 0.0037 XZ= 1.9057 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2408 YY= 3.1138 ZZ= 2.1271 XY= 0.0037 XZ= 1.9057 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0023 YYY= -0.0038 ZZZ= 0.0002 XYY= 0.0003 XXY= 0.0046 XXZ= 0.0024 XZZ= -0.0013 YZZ= 0.0000 YYZ= -0.0002 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8744 YYYY= -307.7487 ZZZZ= -87.0875 XXXY= 0.0260 XXXZ= 13.5666 YYYX= 0.0063 YYYZ= -0.0054 ZZZX= 2.5954 ZZZY= -0.0025 XXYY= -116.4047 XXZZ= -78.7460 YYZZ= -68.7558 XXYZ= -0.0034 YYXZ= 4.1309 ZZXY= 0.0031 N-N= 2.277276515896D+02 E-N=-9.937287204366D+02 KE= 2.311166293954D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029198 0.000064838 0.000037158 2 1 0.000000409 -0.000002994 -0.000004717 3 6 -0.011015698 0.000005869 0.002636082 4 1 -0.000008690 0.000001770 -0.000004186 5 1 -0.000012206 -0.000001027 -0.000008080 6 6 -0.010965350 -0.000060717 0.002579557 7 1 -0.000001598 -0.000006140 -0.000000987 8 1 0.000016967 -0.000004764 -0.000021345 9 6 -0.000051547 0.000078794 -0.000043628 10 1 0.000001165 -0.000001519 0.000008243 11 6 0.010969282 -0.000079678 -0.002569122 12 1 -0.000002777 -0.000005166 0.000003303 13 1 0.000003674 0.000008778 0.000004217 14 6 0.011027004 -0.000001962 -0.002628047 15 1 0.000003394 0.000000579 0.000005782 16 1 0.000006775 0.000003339 0.000005771 ------------------------------------------------------------------- Cartesian Forces: Max 0.011027004 RMS 0.003261656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003372578 RMS 0.001074601 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018712 RMS(Int)= 0.00051374 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440212 -0.000645 0.304878 2 1 0 1.803586 -0.000776 1.317661 3 6 0 1.070441 1.207723 -0.253568 4 1 0 1.359152 2.128722 0.218486 5 1 0 0.895872 1.274920 -1.310192 6 6 0 1.069840 -1.208387 -0.253654 7 1 0 1.357263 -2.129683 0.218083 8 1 0 0.894220 -1.275338 -1.309952 9 6 0 -1.440108 0.000421 -0.304897 10 1 0 -1.803246 0.000588 -1.317772 11 6 0 -1.070892 -1.207647 0.253668 12 1 0 -1.358859 -2.128646 -0.218326 13 1 0 -0.895794 -1.274961 1.310052 14 6 0 -1.069482 1.208492 0.253603 15 1 0 -1.357383 2.129737 -0.218460 16 1 0 -0.894882 1.275491 1.310239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 C 1.381574 2.113464 0.000000 4 H 2.132659 2.437307 1.074443 0.000000 5 H 2.128808 3.058914 1.073053 1.811204 0.000000 6 C 1.381222 2.113230 2.416110 3.382737 2.704321 7 H 2.132420 2.437318 3.382750 4.258405 3.760296 8 H 2.128527 3.058726 2.704180 3.760307 2.550259 9 C 2.944158 3.626878 2.786228 3.555200 2.844603 10 H 3.626709 4.467074 3.293597 4.109720 2.984831 11 C 2.786597 3.294123 3.267508 4.127676 3.532273 12 H 3.554845 4.109519 4.127238 5.069868 4.226137 13 H 2.844500 2.985006 3.531955 4.226270 4.071564 14 C 2.786253 3.293793 2.199203 2.597368 2.512466 15 H 3.555130 4.109803 2.597243 2.751452 2.645704 16 H 2.844633 2.985070 2.512485 2.645864 3.173871 6 7 8 9 10 6 C 0.000000 7 H 1.074213 0.000000 8 H 1.072889 1.810858 0.000000 9 C 2.786338 3.554734 2.843727 0.000000 10 H 3.293720 4.109224 2.984019 1.076005 0.000000 11 C 2.200025 2.597567 2.512201 1.381211 2.113197 12 H 2.597441 2.750958 2.645022 2.132374 2.437191 13 H 2.512633 2.645602 3.173101 2.128599 3.058750 14 C 3.267310 4.127198 3.531323 1.381565 2.113448 15 H 4.127435 5.069766 4.225589 2.132674 2.437325 16 H 3.532074 4.226130 4.070997 2.128788 3.058913 11 12 13 14 15 11 C 0.000000 12 H 1.074217 0.000000 13 H 1.072910 1.810841 0.000000 14 C 2.416139 3.382742 2.704402 0.000000 15 H 3.382767 4.258382 3.760502 1.074440 0.000000 16 H 2.704311 3.760310 2.550452 1.073058 1.811233 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440212 -0.000642 0.304878 2 1 0 1.803586 -0.000773 1.317661 3 6 0 1.070442 1.207726 -0.253568 4 1 0 1.359154 2.128725 0.218486 5 1 0 0.895873 1.274924 -1.310192 6 6 0 1.069839 -1.208384 -0.253654 7 1 0 1.357261 -2.129680 0.218083 8 1 0 0.894219 -1.275334 -1.309952 9 6 0 -1.440108 0.000427 -0.304897 10 1 0 -1.803246 0.000594 -1.317772 11 6 0 -1.070893 -1.207641 0.253668 12 1 0 -1.358860 -2.128640 -0.218326 13 1 0 -0.895795 -1.274956 1.310052 14 6 0 -1.069481 1.208497 0.253603 15 1 0 -1.357381 2.129742 -0.218460 16 1 0 -0.894881 1.275496 1.310239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612437 3.6647780 2.3303424 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7229475403 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.615201739 A.U. after 8 cycles Convg = 0.9089D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013873 -0.000002040 -0.000056141 2 1 -0.000003344 -0.000000711 -0.000006524 3 6 -0.011041150 0.000017056 0.002638858 4 1 -0.000055861 -0.000103999 -0.000075575 5 1 0.000013730 0.000005697 0.000106551 6 6 -0.010835936 0.000104543 0.002595243 7 1 -0.000002126 -0.000025541 0.000020990 8 1 0.000003929 0.000001819 -0.000009109 9 6 -0.000008554 0.000011899 0.000049669 10 1 0.000004930 0.000000761 0.000010047 11 6 0.010839999 0.000085664 -0.002584803 12 1 -0.000002257 -0.000024562 -0.000018669 13 1 0.000016723 0.000015351 -0.000008024 14 6 0.011052481 0.000009197 -0.002630809 15 1 0.000050451 -0.000105220 0.000077164 16 1 -0.000019141 0.000010086 -0.000108867 ------------------------------------------------------------------- Cartesian Forces: Max 0.011052481 RMS 0.003248010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003334208 RMS 0.001059693 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018713 RMS(Int)= 0.00051375 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440212 -0.000557 0.304878 2 1 0 1.803586 -0.000680 1.317661 3 6 0 1.070839 1.207699 -0.253664 4 1 0 1.359193 2.128642 0.218223 5 1 0 0.895905 1.274931 -1.310076 6 6 0 1.069442 -1.208410 -0.253559 7 1 0 1.357222 -2.129762 0.218346 8 1 0 0.894186 -1.275327 -1.310068 9 6 0 -1.440107 0.000509 -0.304897 10 1 0 -1.803246 0.000683 -1.317772 11 6 0 -1.070494 -1.207670 0.253573 12 1 0 -1.358818 -2.128725 -0.218589 13 1 0 -0.895761 -1.274950 1.310168 14 6 0 -1.069880 1.208469 0.253699 15 1 0 -1.357424 2.129657 -0.218198 16 1 0 -0.894915 1.275503 1.310123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 C 1.381409 2.113330 0.000000 4 H 2.132502 2.437266 1.074226 0.000000 5 H 2.128665 3.058769 1.072906 1.810844 0.000000 6 C 1.381387 2.113365 2.416110 3.382670 2.704317 7 H 2.132578 2.437360 3.382818 4.258405 3.760429 8 H 2.128670 3.058871 2.704185 3.760175 2.550259 9 C 2.944158 3.626878 2.786536 3.555094 2.844555 10 H 3.626708 4.467074 3.293869 4.109563 2.984825 11 C 2.786288 3.293850 3.267508 4.127422 3.532002 12 H 3.554952 4.109676 4.127492 5.069868 4.226109 13 H 2.844548 2.985011 3.532227 4.226299 4.071564 14 C 2.786562 3.294065 2.200021 2.597763 2.512791 15 H 3.555023 4.109646 2.597638 2.751449 2.645798 16 H 2.844586 2.985065 2.512810 2.645959 3.173717 6 7 8 9 10 6 C 0.000000 7 H 1.074430 0.000000 8 H 1.073036 1.811218 0.000000 9 C 2.786030 3.554840 2.843775 0.000000 10 H 3.293447 4.109381 2.984024 1.076005 0.000000 11 C 2.199207 2.597172 2.511876 1.381376 2.113331 12 H 2.597046 2.750961 2.644928 2.132532 2.437232 13 H 2.512308 2.645508 3.173255 2.128742 3.058895 14 C 3.267310 4.127452 3.531595 1.381400 2.113313 15 H 4.127182 5.069766 4.225618 2.132517 2.437284 16 H 3.531802 4.226101 4.070997 2.128646 3.058768 11 12 13 14 15 11 C 0.000000 12 H 1.074434 0.000000 13 H 1.073057 1.811201 0.000000 14 C 2.416139 3.382810 2.704406 0.000000 15 H 3.382699 4.258383 3.760370 1.074224 0.000000 16 H 2.704307 3.760443 2.550453 1.072911 1.810872 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440212 0.000563 0.304878 2 1 0 -1.803586 0.000687 1.317661 3 6 0 -1.070840 -1.207694 -0.253664 4 1 0 -1.359195 -2.128637 0.218223 5 1 0 -0.895906 -1.274926 -1.310076 6 6 0 -1.069441 1.208416 -0.253559 7 1 0 -1.357220 2.129768 0.218346 8 1 0 -0.894185 1.275332 -1.310068 9 6 0 1.440107 -0.000506 -0.304897 10 1 0 1.803246 -0.000681 -1.317772 11 6 0 1.070495 1.207674 0.253573 12 1 0 1.358820 2.128728 -0.218589 13 1 0 0.895762 1.274954 1.310168 14 6 0 1.069879 -1.208465 0.253699 15 1 0 1.357422 -2.129654 -0.218198 16 1 0 0.894914 -1.275499 1.310123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612435 3.6647780 2.3303423 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7229456559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.615201668 A.U. after 12 cycles Convg = 0.6926D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013839 0.000131360 -0.000056256 2 1 -0.000003367 -0.000005285 -0.000006519 3 6 -0.010886548 -0.000159385 0.002651712 4 1 -0.000009195 0.000021162 0.000017785 5 1 -0.000025239 -0.000007597 0.000004159 6 6 -0.010990641 -0.000071609 0.002582537 7 1 -0.000048665 0.000099680 -0.000072351 8 1 0.000042949 -0.000011508 0.000093173 9 6 -0.000008523 0.000145291 0.000049760 10 1 0.000004928 -0.000003808 0.000010047 11 6 0.010994598 -0.000090582 -0.002571975 12 1 0.000044339 0.000100595 0.000074668 13 1 -0.000022261 0.000002078 -0.000110399 14 6 0.010897743 -0.000167126 -0.002643673 15 1 0.000003924 0.000019974 -0.000016193 16 1 0.000019796 -0.000003241 -0.000006474 ------------------------------------------------------------------- Cartesian Forces: Max 0.010994598 RMS 0.003248175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003320016 RMS 0.001059813 Search for a saddle point. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.04173 -0.00020 0.01621 0.01711 0.01739 Eigenvalues --- 0.01858 0.02062 0.02100 0.02169 0.02218 Eigenvalues --- 0.02397 0.02402 0.02424 0.02566 0.02609 Eigenvalues --- 0.02855 0.10580 0.12560 0.13774 0.14440 Eigenvalues --- 0.15078 0.15215 0.15258 0.15347 0.15672 Eigenvalues --- 0.15749 0.15997 0.18772 0.32778 0.33019 Eigenvalues --- 0.33539 0.33759 0.33817 0.34934 0.35820 Eigenvalues --- 0.36471 0.36482 0.36643 0.43583 0.43881 Eigenvalues --- 0.45361 0.461651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 -0.10952 0.10919 -0.15292 0.03256 R6 R7 R8 R9 R10 1 0.15401 -0.03245 -0.00703 -0.00094 0.15403 R11 R12 R13 R14 R15 1 0.37516 0.21711 0.09959 0.21716 -0.03243 R16 R17 R18 R19 R20 1 0.09958 0.00693 0.00074 -0.15288 -0.37428 R21 R22 R23 R24 R25 1 -0.21743 -0.09943 -0.21743 0.03261 -0.09935 R26 R27 R28 R29 R30 1 -0.00003 0.10918 -0.10951 0.00693 0.00075 R31 R32 A1 A2 A3 1 -0.00702 -0.00095 0.01142 -0.01112 -0.00039 A4 A5 A6 A7 A8 1 0.05011 0.04776 0.01652 -0.05012 -0.04758 A9 A10 A11 A12 A13 1 -0.01622 -0.01112 0.01142 -0.00040 -0.05010 A14 A15 A16 A17 A18 1 -0.04760 -0.01625 0.05011 0.04775 0.01650 D1 D2 D3 D4 D5 1 -0.16272 0.11819 -0.16477 0.11614 -0.16267 D6 D7 D8 D9 D10 1 0.11755 -0.16399 0.11622 -0.16266 0.11758 D11 D12 D13 D14 D15 1 -0.16397 0.11627 -0.16277 0.11815 -0.16483 D16 1 0.11609 RFO step: Lambda0=1.030318411D-08 Lambda=-7.51509707D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.01560977 RMS(Int)= 0.00039204 Iteration 2 RMS(Cart)= 0.00030292 RMS(Int)= 0.00027225 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00027225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00000 0.00000 -0.00107 -0.00107 2.03227 R2 2.61038 0.00119 0.00000 0.00024 0.00015 2.61053 R3 2.61002 0.00125 0.00000 -0.00019 -0.00028 2.60974 R4 5.26598 -0.00163 0.00000 -0.04281 -0.04289 5.22309 R5 5.37544 -0.00033 0.00000 -0.01834 -0.01804 5.35740 R6 5.26591 -0.00165 0.00000 -0.04266 -0.04273 5.22318 R7 5.37561 -0.00033 0.00000 -0.01810 -0.01780 5.35780 R8 2.03006 0.00064 0.00000 0.00079 0.00080 2.03085 R9 2.02748 0.00073 0.00000 -0.00024 -0.00024 2.02724 R10 5.26586 -0.00164 0.00000 -0.04266 -0.04274 5.22312 R11 4.15741 -0.00337 0.00000 -0.10031 -0.10039 4.05702 R12 4.90871 -0.00116 0.00000 -0.06835 -0.06836 4.84035 R13 4.74851 -0.00132 0.00000 -0.06364 -0.06379 4.68471 R14 4.90894 -0.00117 0.00000 -0.06843 -0.06844 4.84050 R15 5.37555 -0.00033 0.00000 -0.01810 -0.01781 5.35774 R16 4.74847 -0.00132 0.00000 -0.06363 -0.06379 4.68468 R17 2.03003 0.00064 0.00000 0.00085 0.00086 2.03089 R18 2.02745 0.00072 0.00000 -0.00019 -0.00018 2.02726 R19 5.26549 -0.00162 0.00000 -0.04272 -0.04281 5.22268 R20 4.15742 -0.00336 0.00000 -0.10066 -0.10074 4.05668 R21 4.90834 -0.00116 0.00000 -0.06867 -0.06869 4.83965 R22 4.74817 -0.00130 0.00000 -0.06450 -0.06465 4.68352 R23 4.90857 -0.00116 0.00000 -0.06872 -0.06873 4.83985 R24 5.37398 -0.00031 0.00000 -0.01812 -0.01782 5.35617 R25 4.74735 -0.00129 0.00000 -0.06436 -0.06451 4.68284 R26 2.03335 -0.00001 0.00000 -0.00107 -0.00107 2.03228 R27 2.61000 0.00126 0.00000 -0.00019 -0.00028 2.60972 R28 2.61036 0.00119 0.00000 0.00024 0.00015 2.61051 R29 2.03004 0.00064 0.00000 0.00085 0.00086 2.03090 R30 2.02749 0.00072 0.00000 -0.00019 -0.00019 2.02730 R31 2.03005 0.00064 0.00000 0.00078 0.00079 2.03084 R32 2.02749 0.00073 0.00000 -0.00024 -0.00024 2.02725 A1 2.06118 -0.00001 0.00000 0.00284 0.00262 2.06381 A2 2.06129 -0.00002 0.00000 0.00287 0.00266 2.06395 A3 2.12889 -0.00007 0.00000 -0.01654 -0.01708 2.11181 A4 2.09490 -0.00053 0.00000 -0.01166 -0.01208 2.08283 A5 2.09035 -0.00036 0.00000 -0.00805 -0.00864 2.08171 A6 2.00712 0.00003 0.00000 -0.00308 -0.00355 2.00357 A7 2.09507 -0.00053 0.00000 -0.01167 -0.01209 2.08298 A8 2.09042 -0.00036 0.00000 -0.00800 -0.00860 2.08182 A9 2.00719 0.00003 0.00000 -0.00307 -0.00353 2.00365 A10 2.06124 -0.00002 0.00000 0.00287 0.00266 2.06391 A11 2.06116 -0.00001 0.00000 0.00284 0.00262 2.06378 A12 2.12896 -0.00007 0.00000 -0.01655 -0.01708 2.11188 A13 2.09500 -0.00053 0.00000 -0.01166 -0.01208 2.08292 A14 2.09053 -0.00037 0.00000 -0.00802 -0.00861 2.08192 A15 2.00712 0.00004 0.00000 -0.00306 -0.00353 2.00359 A16 2.09495 -0.00053 0.00000 -0.01167 -0.01209 2.08286 A17 2.09033 -0.00036 0.00000 -0.00804 -0.00864 2.08169 A18 2.00716 0.00003 0.00000 -0.00309 -0.00356 2.00361 D1 0.25138 0.00104 0.00000 0.03479 0.03461 0.28599 D2 2.92604 -0.00104 0.00000 -0.02113 -0.02098 2.90506 D3 3.11942 0.00061 0.00000 -0.01025 -0.01025 3.10917 D4 -0.48911 -0.00147 0.00000 -0.06616 -0.06584 -0.55495 D5 -0.25134 -0.00104 0.00000 -0.03471 -0.03453 -0.28587 D6 -2.92674 0.00104 0.00000 0.02118 0.02104 -2.90571 D7 -3.11936 -0.00061 0.00000 0.01034 0.01034 -3.10902 D8 0.48842 0.00146 0.00000 0.06623 0.06591 0.55433 D9 -0.25113 -0.00104 0.00000 -0.03473 -0.03456 -0.28569 D10 -2.92646 0.00103 0.00000 0.02115 0.02100 -2.90546 D11 -3.11914 -0.00061 0.00000 0.01031 0.01031 -3.10884 D12 0.48871 0.00146 0.00000 0.06619 0.06587 0.55458 D13 0.25148 0.00104 0.00000 0.03479 0.03461 0.28609 D14 2.92630 -0.00105 0.00000 -0.02117 -0.02102 2.90527 D15 3.11950 0.00061 0.00000 -0.01024 -0.01024 3.10926 D16 -0.48887 -0.00148 0.00000 -0.06620 -0.06588 -0.55474 Item Value Threshold Converged? Maximum Force 0.003373 0.000450 NO RMS Force 0.001075 0.000300 NO Maximum Displacement 0.048258 0.001800 NO RMS Displacement 0.015704 0.001200 NO Predicted change in Energy=-2.256175D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443270 -0.000645 0.305316 2 1 0 1.808466 -0.000666 1.316841 3 6 0 1.045322 1.201824 -0.246098 4 1 0 1.346652 2.121090 0.221973 5 1 0 0.888123 1.266709 -1.305302 6 6 0 1.044322 -1.202461 -0.245757 7 1 0 1.344606 -2.122039 0.222419 8 1 0 0.886477 -1.267320 -1.304878 9 6 0 -1.443178 0.000442 -0.305335 10 1 0 -1.808180 0.000724 -1.316936 11 6 0 -1.045350 -1.201722 0.245762 12 1 0 -1.346210 -2.120997 -0.222645 13 1 0 -0.887951 -1.266917 1.304949 14 6 0 -1.044368 1.202591 0.246131 15 1 0 -1.344923 2.122107 -0.221936 16 1 0 -0.887135 1.267292 1.305345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075431 0.000000 3 C 1.381430 2.114508 0.000000 4 H 2.125568 2.431841 1.074681 0.000000 5 H 2.123314 3.054325 1.072770 1.809084 0.000000 6 C 1.381015 2.114223 2.404285 3.369891 2.691437 7 H 2.125305 2.431697 3.370036 4.243129 3.745119 8 H 2.123019 3.054159 2.691267 3.744911 2.534030 9 C 2.950335 3.633819 2.763958 3.543776 2.835195 10 H 3.633680 4.474026 3.275945 4.100873 2.978742 11 C 2.763940 3.276280 3.223332 4.094303 3.498181 12 H 3.543422 4.100952 4.094035 5.044254 4.200113 13 H 2.835014 2.978959 3.498281 4.200580 4.048099 14 C 2.763987 3.276112 2.146881 2.561484 2.479028 15 H 3.543740 4.100958 2.561402 2.727936 2.625240 16 H 2.835227 2.978945 2.479043 2.625351 3.157059 6 7 8 9 10 6 C 0.000000 7 H 1.074702 0.000000 8 H 1.072781 1.809161 0.000000 9 C 2.763726 3.543330 2.834361 0.000000 10 H 3.275950 4.100707 2.978130 1.075437 0.000000 11 C 2.146700 2.561136 2.478052 1.381004 2.114192 12 H 2.561033 2.727375 2.623907 2.125264 2.431582 13 H 2.478411 2.624388 3.155913 2.123085 3.054180 14 C 3.223175 4.094011 3.497750 1.381422 2.114491 15 H 4.094119 5.044184 4.200015 2.125575 2.431851 16 H 3.498017 4.200115 4.047620 2.123295 3.054321 11 12 13 14 15 11 C 0.000000 12 H 1.074704 0.000000 13 H 1.072801 1.809143 0.000000 14 C 2.404313 3.370030 2.691474 0.000000 15 H 3.369914 4.243104 3.745088 1.074676 0.000000 16 H 2.691427 3.745132 2.534210 1.072774 1.809106 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445699 -0.000566 0.293599 2 1 0 1.819088 -0.000566 1.302129 3 6 0 1.043222 1.201880 -0.254567 4 1 0 1.348286 2.121163 0.211045 5 1 0 0.877432 1.266757 -1.312461 6 6 0 1.042362 -1.202404 -0.254220 7 1 0 1.346487 -2.121965 0.211504 8 1 0 0.875935 -1.267273 -1.312026 9 6 0 -1.445608 0.000356 -0.293616 10 1 0 -1.818804 0.000617 -1.302224 11 6 0 -1.043254 -1.201785 0.254234 12 1 0 -1.347851 -2.121078 -0.211718 13 1 0 -0.877264 -1.266972 1.312109 14 6 0 -1.042407 1.202528 0.254597 15 1 0 -1.346802 2.122026 -0.211016 16 1 0 -0.876591 1.267238 1.312501 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6075491 3.7391765 2.3677536 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9437470938 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.616933060 A.U. after 12 cycles Convg = 0.7158D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004424679 0.000209289 0.001961811 2 1 0.000448459 0.000002801 0.000230977 3 6 -0.006775931 0.003087330 0.001317143 4 1 -0.000767651 0.000742702 -0.000409172 5 1 -0.000779121 0.000463696 -0.000276891 6 6 -0.006690503 -0.003303037 0.001135448 7 1 -0.000775603 -0.000730416 -0.000421307 8 1 -0.000742537 -0.000473882 -0.000268297 9 6 0.004403633 0.000217615 -0.001966429 10 1 -0.000447192 0.000004355 -0.000228326 11 6 0.006692081 -0.003317843 -0.001125640 12 1 0.000771080 -0.000730576 0.000422770 13 1 0.000760273 -0.000461738 0.000252370 14 6 0.006787779 0.003080026 -0.001309095 15 1 0.000764450 0.000742843 0.000409415 16 1 0.000775464 0.000466838 0.000275223 ------------------------------------------------------------------- Cartesian Forces: Max 0.006787779 RMS 0.002434503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004865461 RMS 0.001660280 Search for a saddle point. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04139 0.00235 0.01616 0.01717 0.01740 Eigenvalues --- 0.01864 0.02064 0.02106 0.02188 0.02367 Eigenvalues --- 0.02432 0.02483 0.02659 0.02710 0.02726 Eigenvalues --- 0.03052 0.10190 0.12842 0.13693 0.14335 Eigenvalues --- 0.14866 0.15014 0.15322 0.15328 0.15565 Eigenvalues --- 0.15676 0.15944 0.18874 0.32625 0.32872 Eigenvalues --- 0.33409 0.33599 0.33778 0.34847 0.35777 Eigenvalues --- 0.36469 0.36482 0.36633 0.43827 0.43986 Eigenvalues --- 0.45442 0.460531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 -0.10967 0.10934 -0.15443 0.03134 R6 R7 R8 R9 R10 1 0.15560 -0.03113 -0.00679 -0.00110 0.15563 R11 R12 R13 R14 R15 1 0.37650 0.21804 0.10081 0.21808 -0.03111 R16 R17 R18 R19 R20 1 0.10079 0.00669 0.00089 -0.15440 -0.37536 R21 R22 R23 R24 R25 1 -0.21813 -0.10047 -0.21814 0.03139 -0.10040 R26 R27 R28 R29 R30 1 -0.00003 0.10933 -0.10966 0.00669 0.00090 R31 R32 A1 A2 A3 1 -0.00678 -0.00110 0.01072 -0.01046 -0.00035 A4 A5 A6 A7 A8 1 0.05365 0.05293 0.02206 -0.05362 -0.05270 A9 A10 A11 A12 A13 1 -0.02174 -0.01045 0.01072 -0.00037 -0.05359 A14 A15 A16 A17 A18 1 -0.05271 -0.02177 0.05365 0.05292 0.02205 D1 D2 D3 D4 D5 1 -0.16014 0.11637 -0.16230 0.11421 -0.16000 D6 D7 D8 D9 D10 1 0.11568 -0.16159 0.11410 -0.15999 0.11572 D11 D12 D13 D14 D15 1 -0.16157 0.11414 -0.16019 0.11633 -0.16236 D16 1 0.11416 RFO step: Lambda0=1.236506005D-08 Lambda=-5.27945202D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.02231674 RMS(Int)= 0.00013830 Iteration 2 RMS(Cart)= 0.00007634 RMS(Int)= 0.00002795 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03227 0.00037 0.00000 0.00023 0.00023 2.03250 R2 2.61053 0.00464 0.00000 0.01039 0.01035 2.62088 R3 2.60974 0.00486 0.00000 0.01050 0.01046 2.62020 R4 5.22309 -0.00197 0.00000 -0.07645 -0.07642 5.14667 R5 5.35740 0.00047 0.00000 -0.03838 -0.03834 5.31906 R6 5.22318 -0.00202 0.00000 -0.07591 -0.07588 5.14730 R7 5.35780 0.00047 0.00000 -0.03770 -0.03766 5.32014 R8 2.03085 0.00108 0.00000 0.00201 0.00202 2.03287 R9 2.02724 0.00084 0.00000 0.00060 0.00059 2.02783 R10 5.22312 -0.00201 0.00000 -0.07591 -0.07588 5.14724 R11 4.05702 -0.00314 0.00000 -0.09137 -0.09145 3.96557 R12 4.84035 -0.00148 0.00000 -0.08917 -0.08918 4.75117 R13 4.68471 -0.00108 0.00000 -0.04796 -0.04797 4.63674 R14 4.84050 -0.00148 0.00000 -0.08926 -0.08927 4.75123 R15 5.35774 0.00046 0.00000 -0.03767 -0.03764 5.32010 R16 4.68468 -0.00108 0.00000 -0.04794 -0.04795 4.63674 R17 2.03089 0.00106 0.00000 0.00201 0.00202 2.03291 R18 2.02726 0.00079 0.00000 0.00055 0.00054 2.02780 R19 5.22268 -0.00196 0.00000 -0.07629 -0.07626 5.14642 R20 4.05668 -0.00311 0.00000 -0.09175 -0.09184 3.96484 R21 4.83965 -0.00149 0.00000 -0.08994 -0.08995 4.74970 R22 4.68352 -0.00101 0.00000 -0.04791 -0.04791 4.63561 R23 4.83985 -0.00149 0.00000 -0.09000 -0.09001 4.74984 R24 5.35617 0.00048 0.00000 -0.03795 -0.03791 5.31825 R25 4.68284 -0.00101 0.00000 -0.04768 -0.04768 4.63516 R26 2.03228 0.00037 0.00000 0.00023 0.00023 2.03251 R27 2.60972 0.00487 0.00000 0.01050 0.01046 2.62018 R28 2.61051 0.00465 0.00000 0.01039 0.01035 2.62086 R29 2.03090 0.00106 0.00000 0.00201 0.00201 2.03291 R30 2.02730 0.00078 0.00000 0.00054 0.00053 2.02783 R31 2.03084 0.00108 0.00000 0.00201 0.00202 2.03286 R32 2.02725 0.00084 0.00000 0.00060 0.00059 2.02784 A1 2.06381 -0.00117 0.00000 -0.00308 -0.00309 2.06072 A2 2.06395 -0.00117 0.00000 -0.00298 -0.00299 2.06096 A3 2.11181 0.00277 0.00000 0.00304 0.00302 2.11483 A4 2.08283 0.00072 0.00000 -0.00003 -0.00005 2.08277 A5 2.08171 -0.00005 0.00000 -0.00003 -0.00007 2.08164 A6 2.00357 -0.00070 0.00000 -0.00667 -0.00669 1.99687 A7 2.08298 0.00072 0.00000 -0.00003 -0.00005 2.08293 A8 2.08182 -0.00003 0.00000 0.00007 0.00003 2.08186 A9 2.00365 -0.00071 0.00000 -0.00676 -0.00678 1.99688 A10 2.06391 -0.00117 0.00000 -0.00297 -0.00298 2.06093 A11 2.06378 -0.00117 0.00000 -0.00307 -0.00308 2.06070 A12 2.11188 0.00277 0.00000 0.00303 0.00301 2.11489 A13 2.08292 0.00072 0.00000 -0.00001 -0.00004 2.08288 A14 2.08192 -0.00004 0.00000 0.00004 0.00001 2.08193 A15 2.00359 -0.00070 0.00000 -0.00674 -0.00676 1.99683 A16 2.08286 0.00072 0.00000 -0.00004 -0.00007 2.08279 A17 2.08169 -0.00005 0.00000 -0.00003 -0.00006 2.08162 A18 2.00361 -0.00070 0.00000 -0.00669 -0.00671 1.99690 D1 0.28599 -0.00011 0.00000 0.00668 0.00667 0.29266 D2 2.90506 -0.00038 0.00000 -0.00941 -0.00939 2.89567 D3 3.10917 0.00118 0.00000 -0.00456 -0.00454 3.10463 D4 -0.55495 0.00091 0.00000 -0.02065 -0.02060 -0.57555 D5 -0.28587 0.00011 0.00000 -0.00667 -0.00665 -0.29252 D6 -2.90571 0.00034 0.00000 0.00943 0.00942 -2.89629 D7 -3.10902 -0.00118 0.00000 0.00460 0.00458 -3.10444 D8 0.55433 -0.00095 0.00000 0.02070 0.02065 0.57498 D9 -0.28569 0.00011 0.00000 -0.00673 -0.00671 -0.29240 D10 -2.90546 0.00034 0.00000 0.00937 0.00935 -2.89611 D11 -3.10884 -0.00118 0.00000 0.00454 0.00452 -3.10432 D12 0.55458 -0.00095 0.00000 0.02063 0.02058 0.57516 D13 0.28609 -0.00011 0.00000 0.00666 0.00665 0.29274 D14 2.90527 -0.00038 0.00000 -0.00948 -0.00947 2.89580 D15 3.10926 0.00118 0.00000 -0.00458 -0.00456 3.10470 D16 -0.55474 0.00090 0.00000 -0.02073 -0.02068 -0.57542 Item Value Threshold Converged? Maximum Force 0.004865 0.000450 NO RMS Force 0.001660 0.000300 NO Maximum Displacement 0.052898 0.001800 NO RMS Displacement 0.022351 0.001200 NO Predicted change in Energy=-1.866466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420988 -0.000701 0.302558 2 1 0 1.780473 -0.000827 1.316257 3 6 0 1.020091 1.207670 -0.247568 4 1 0 1.321247 2.126822 0.223283 5 1 0 0.876557 1.279165 -1.308601 6 6 0 1.018920 -1.208263 -0.247586 7 1 0 1.318887 -2.127894 0.223132 8 1 0 0.874737 -1.279541 -1.308531 9 6 0 -1.420928 0.000397 -0.302570 10 1 0 -1.780296 0.000576 -1.316315 11 6 0 -1.019919 -1.207512 0.247561 12 1 0 -1.320516 -2.126851 -0.223332 13 1 0 -0.876055 -1.279078 1.308545 14 6 0 -1.019138 1.208441 0.247601 15 1 0 -1.319555 2.127841 -0.223230 16 1 0 -0.875551 1.279768 1.308641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075554 0.000000 3 C 1.386908 2.117591 0.000000 4 H 2.131334 2.435646 1.075749 0.000000 5 H 2.128449 3.057012 1.073082 1.806361 0.000000 6 C 1.386552 2.117421 2.415933 3.381702 2.708010 7 H 2.131123 2.435651 3.381837 4.254716 3.761637 8 H 2.128246 3.056956 2.707949 3.761533 2.558707 9 C 2.905627 3.587419 2.723805 3.509662 2.815277 10 H 3.587335 4.428264 3.231326 4.063355 2.948511 11 C 2.723499 3.231160 3.199984 4.074240 3.493111 12 H 3.508977 4.062813 4.074071 5.027137 4.195936 13 H 2.814723 2.948072 3.492961 4.195960 4.057796 14 C 2.723832 3.231436 2.098487 2.514242 2.453655 15 H 3.509661 4.063425 2.514210 2.678285 2.592525 16 H 2.815297 2.948635 2.453659 2.592570 3.149577 6 7 8 9 10 6 C 0.000000 7 H 1.075768 0.000000 8 H 1.073067 1.806368 0.000000 9 C 2.723369 3.508927 2.814299 0.000000 10 H 3.230957 4.062661 2.947535 1.075558 0.000000 11 C 2.098103 2.513506 2.452821 1.386541 2.117395 12 H 2.513434 2.676897 2.591279 2.131090 2.435560 13 H 2.453057 2.591598 3.148708 2.128294 3.056969 14 C 3.199898 4.074075 3.492615 1.386901 2.117577 15 H 4.074143 5.027116 4.195598 2.131335 2.435647 16 H 3.493016 4.195956 4.057482 2.128434 3.057007 11 12 13 14 15 11 C 0.000000 12 H 1.075770 0.000000 13 H 1.073082 1.806353 0.000000 14 C 2.415954 3.381830 2.708104 0.000000 15 H 3.381716 4.254691 3.761665 1.075745 0.000000 16 H 2.708006 3.761647 2.558847 1.073085 1.806376 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423160 -0.000551 0.292175 2 1 0 1.790039 -0.000631 1.303222 3 6 0 1.018128 1.207772 -0.255017 4 1 0 1.322617 2.126960 0.213615 5 1 0 0.866840 1.279243 -1.314974 6 6 0 1.017212 -1.208161 -0.255009 7 1 0 1.320706 -2.127756 0.213513 8 1 0 0.865292 -1.279463 -1.314871 9 6 0 -1.423101 0.000240 -0.292180 10 1 0 -1.789863 0.000373 -1.303274 11 6 0 -1.017956 -1.207622 0.255017 12 1 0 -1.321887 -2.126996 -0.213661 13 1 0 -0.866339 -1.279164 1.314922 14 6 0 -1.017431 1.208331 0.255032 15 1 0 -1.321376 2.127695 -0.213598 16 1 0 -0.866105 1.279683 1.314995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5687218 3.8699108 2.4095158 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8891850086 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.618421537 A.U. after 11 cycles Convg = 0.5346D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001468687 0.000213171 -0.000726236 2 1 0.000338856 -0.000008373 0.000172494 3 6 -0.004402762 -0.000924235 0.003308131 4 1 -0.000049001 -0.000228653 -0.000364875 5 1 -0.000856741 0.000041419 -0.000322858 6 6 -0.004358143 0.000701082 0.003204745 7 1 -0.000035397 0.000242622 -0.000377070 8 1 -0.000822844 -0.000037467 -0.000334268 9 6 0.001453080 0.000219649 0.000720442 10 1 -0.000337935 -0.000006994 -0.000170692 11 6 0.004361016 0.000687538 -0.003195662 12 1 0.000032834 0.000242909 0.000378054 13 1 0.000835757 -0.000028571 0.000322404 14 6 0.004408424 -0.000930005 -0.003300474 15 1 0.000047432 -0.000227610 0.000364564 16 1 0.000854110 0.000043519 0.000321301 ------------------------------------------------------------------- Cartesian Forces: Max 0.004408424 RMS 0.001655660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001415349 RMS 0.000613976 Search for a saddle point. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04133 0.00237 0.01615 0.01721 0.01742 Eigenvalues --- 0.01955 0.02065 0.02107 0.02192 0.02426 Eigenvalues --- 0.02440 0.02500 0.02685 0.02740 0.02877 Eigenvalues --- 0.03036 0.10127 0.12863 0.13625 0.14267 Eigenvalues --- 0.14860 0.15001 0.15316 0.15348 0.15552 Eigenvalues --- 0.15664 0.15936 0.18926 0.32554 0.32727 Eigenvalues --- 0.33130 0.33321 0.33715 0.34788 0.35741 Eigenvalues --- 0.36462 0.36482 0.36596 0.43897 0.44218 Eigenvalues --- 0.45362 0.460101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 -0.10987 0.10954 -0.15444 0.03014 R6 R7 R8 R9 R10 1 0.15500 -0.03035 -0.00676 -0.00121 0.15504 R11 R12 R13 R14 R15 1 0.37636 0.21812 0.10063 0.21817 -0.03033 R16 R17 R18 R19 R20 1 0.10061 0.00666 0.00102 -0.15440 -0.37618 R21 R22 R23 R24 R25 1 -0.21902 -0.10096 -0.21902 0.03020 -0.10090 R26 R27 R28 R29 R30 1 -0.00003 0.10952 -0.10986 0.00665 0.00103 R31 R32 A1 A2 A3 1 -0.00675 -0.00121 0.01058 -0.01030 -0.00041 A4 A5 A6 A7 A8 1 0.05490 0.05384 0.02326 -0.05492 -0.05365 A9 A10 A11 A12 A13 1 -0.02297 -0.01029 0.01058 -0.00042 -0.05489 A14 A15 A16 A17 A18 1 -0.05366 -0.02301 0.05489 0.05383 0.02326 D1 D2 D3 D4 D5 1 -0.15940 0.11600 -0.16174 0.11366 -0.15944 D6 D7 D8 D9 D10 1 0.11546 -0.16091 0.11399 -0.15943 0.11549 D11 D12 D13 D14 D15 1 -0.16090 0.11402 -0.15946 0.11595 -0.16180 D16 1 0.11361 RFO step: Lambda0=3.339481854D-09 Lambda=-2.86899036D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.01831834 RMS(Int)= 0.00020707 Iteration 2 RMS(Cart)= 0.00017132 RMS(Int)= 0.00009818 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03250 0.00028 0.00000 0.00037 0.00037 2.03287 R2 2.62088 -0.00055 0.00000 -0.00015 -0.00018 2.62070 R3 2.62020 -0.00036 0.00000 -0.00005 -0.00008 2.62012 R4 5.14667 -0.00059 0.00000 -0.04040 -0.04046 5.10621 R5 5.31906 -0.00059 0.00000 -0.04623 -0.04610 5.27296 R6 5.14730 -0.00064 0.00000 -0.04050 -0.04056 5.10674 R7 5.32014 -0.00061 0.00000 -0.04606 -0.04593 5.27421 R8 2.03287 -0.00021 0.00000 -0.00065 -0.00064 2.03223 R9 2.02783 0.00125 0.00000 0.00304 0.00305 2.03088 R10 5.14724 -0.00064 0.00000 -0.04045 -0.04051 5.10674 R11 3.96557 -0.00142 0.00000 -0.09345 -0.09343 3.87214 R12 4.75117 -0.00027 0.00000 -0.05980 -0.05981 4.69136 R13 4.63674 -0.00124 0.00000 -0.09208 -0.09216 4.54458 R14 4.75123 -0.00027 0.00000 -0.05981 -0.05982 4.69141 R15 5.32010 -0.00061 0.00000 -0.04601 -0.04588 5.27422 R16 4.63674 -0.00124 0.00000 -0.09207 -0.09215 4.54459 R17 2.03291 -0.00023 0.00000 -0.00068 -0.00067 2.03224 R18 2.02780 0.00123 0.00000 0.00305 0.00305 2.03086 R19 5.14642 -0.00059 0.00000 -0.04030 -0.04036 5.10607 R20 3.96484 -0.00141 0.00000 -0.09324 -0.09321 3.87163 R21 4.74970 -0.00027 0.00000 -0.05936 -0.05937 4.69033 R22 4.63561 -0.00119 0.00000 -0.09201 -0.09209 4.54351 R23 4.74984 -0.00027 0.00000 -0.05945 -0.05946 4.69038 R24 5.31825 -0.00058 0.00000 -0.04583 -0.04570 5.27256 R25 4.63516 -0.00119 0.00000 -0.09176 -0.09184 4.54332 R26 2.03251 0.00027 0.00000 0.00037 0.00037 2.03288 R27 2.62018 -0.00036 0.00000 -0.00005 -0.00007 2.62011 R28 2.62086 -0.00055 0.00000 -0.00014 -0.00017 2.62069 R29 2.03291 -0.00023 0.00000 -0.00068 -0.00067 2.03224 R30 2.02783 0.00122 0.00000 0.00304 0.00304 2.03087 R31 2.03286 -0.00021 0.00000 -0.00064 -0.00064 2.03223 R32 2.02784 0.00125 0.00000 0.00304 0.00304 2.03088 A1 2.06072 0.00001 0.00000 0.00190 0.00188 2.06260 A2 2.06096 -0.00001 0.00000 0.00185 0.00183 2.06279 A3 2.11483 -0.00004 0.00000 -0.01013 -0.01030 2.10453 A4 2.08277 -0.00005 0.00000 -0.00536 -0.00550 2.07727 A5 2.08164 -0.00012 0.00000 -0.00495 -0.00517 2.07647 A6 1.99687 -0.00026 0.00000 -0.00558 -0.00574 1.99113 A7 2.08293 -0.00005 0.00000 -0.00535 -0.00548 2.07744 A8 2.08186 -0.00012 0.00000 -0.00500 -0.00522 2.07664 A9 1.99688 -0.00025 0.00000 -0.00558 -0.00574 1.99114 A10 2.06093 -0.00001 0.00000 0.00187 0.00184 2.06277 A11 2.06070 0.00001 0.00000 0.00191 0.00189 2.06259 A12 2.11489 -0.00004 0.00000 -0.01015 -0.01032 2.10456 A13 2.08288 -0.00004 0.00000 -0.00533 -0.00547 2.07742 A14 2.08193 -0.00013 0.00000 -0.00502 -0.00524 2.07669 A15 1.99683 -0.00025 0.00000 -0.00556 -0.00571 1.99111 A16 2.08279 -0.00005 0.00000 -0.00537 -0.00551 2.07728 A17 2.08162 -0.00011 0.00000 -0.00494 -0.00516 2.07646 A18 1.99690 -0.00026 0.00000 -0.00560 -0.00575 1.99115 D1 0.29266 0.00034 0.00000 0.01531 0.01525 0.30791 D2 2.89567 -0.00060 0.00000 -0.01870 -0.01865 2.87702 D3 3.10463 0.00021 0.00000 -0.00606 -0.00606 3.09856 D4 -0.57555 -0.00073 0.00000 -0.04007 -0.03996 -0.61551 D5 -0.29252 -0.00036 0.00000 -0.01538 -0.01532 -0.30785 D6 -2.89629 0.00057 0.00000 0.01873 0.01868 -2.87761 D7 -3.10444 -0.00023 0.00000 0.00598 0.00598 -3.09846 D8 0.57498 0.00070 0.00000 0.04010 0.03998 0.61496 D9 -0.29240 -0.00036 0.00000 -0.01543 -0.01537 -0.30777 D10 -2.89611 0.00057 0.00000 0.01863 0.01858 -2.87753 D11 -3.10432 -0.00023 0.00000 0.00593 0.00593 -3.09838 D12 0.57516 0.00070 0.00000 0.04000 0.03988 0.61504 D13 0.29274 0.00034 0.00000 0.01526 0.01520 0.30794 D14 2.89580 -0.00060 0.00000 -0.01877 -0.01872 2.87709 D15 3.10470 0.00021 0.00000 -0.00611 -0.00611 3.09859 D16 -0.57542 -0.00073 0.00000 -0.04015 -0.04003 -0.61545 Item Value Threshold Converged? Maximum Force 0.001415 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.041790 0.001800 NO RMS Displacement 0.018339 0.001200 NO Predicted change in Energy=-1.066945D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420411 -0.000696 0.307874 2 1 0 1.794468 -0.000859 1.316498 3 6 0 0.997977 1.204074 -0.233729 4 1 0 1.309681 2.122620 0.230618 5 1 0 0.856677 1.275927 -1.296668 6 6 0 0.996865 -1.204690 -0.233800 7 1 0 1.307480 -2.123718 0.230333 8 1 0 0.854953 -1.276254 -1.296665 9 6 0 -1.420389 0.000413 -0.307884 10 1 0 -1.794392 0.000579 -1.316530 11 6 0 -0.997850 -1.203947 0.233751 12 1 0 -1.309144 -2.122686 -0.230500 13 1 0 -0.856106 -1.275751 1.296632 14 6 0 -0.997027 1.204833 0.233765 15 1 0 -1.307993 2.123641 -0.230555 16 1 0 -0.855670 1.276526 1.296709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075751 0.000000 3 C 1.386815 2.118836 0.000000 4 H 2.127605 2.433787 1.075408 0.000000 5 H 2.126528 3.055859 1.074695 1.804080 0.000000 6 C 1.386508 2.118679 2.408765 3.374097 2.702370 7 H 2.127437 2.433812 3.374218 4.246339 3.754004 8 H 2.126343 3.055804 2.702280 3.753893 2.552182 9 C 2.906768 3.601932 2.702368 3.499575 2.790997 10 H 3.601895 4.451151 3.227721 4.065955 2.941951 11 C 2.702090 3.227506 3.162345 4.048549 3.454161 12 H 3.499022 4.065434 4.048476 5.009341 4.168701 13 H 2.790328 2.941306 3.453862 4.168446 4.021181 14 C 2.702369 3.227762 2.049047 2.482588 2.404892 15 H 3.499557 4.065973 2.482561 2.657987 2.557541 16 H 2.790991 2.941994 2.404890 2.557571 3.107691 6 7 8 9 10 6 C 0.000000 7 H 1.075413 0.000000 8 H 1.074682 1.804078 0.000000 9 C 2.702014 3.498982 2.790116 0.000000 10 H 3.227398 4.065345 2.941042 1.075754 0.000000 11 C 2.048778 2.482042 2.404221 1.386502 2.118663 12 H 2.482017 2.656894 2.556653 2.127420 2.433759 13 H 2.404324 2.556784 3.106913 2.126376 3.055816 14 C 3.162282 4.048458 3.453671 1.386811 2.118828 15 H 4.048478 5.009309 4.168239 2.127607 2.433787 16 H 3.454096 4.168697 4.021008 2.126521 3.055857 11 12 13 14 15 11 C 0.000000 12 H 1.075414 0.000000 13 H 1.074692 1.804072 0.000000 14 C 2.408780 3.374217 2.702376 0.000000 15 H 3.374109 4.246328 3.753980 1.075408 0.000000 16 H 2.702377 3.754018 2.552277 1.074696 1.804089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.426904 -0.000465 0.276242 2 1 0 1.823280 -0.000558 1.276305 3 6 0 0.992348 1.204232 -0.255850 4 1 0 1.314146 2.122832 0.201449 5 1 0 0.827453 1.276051 -1.315387 6 6 0 0.991619 -1.204533 -0.255878 7 1 0 1.312616 -2.123506 0.201244 8 1 0 0.826136 -1.276131 -1.315327 9 6 0 -1.426876 0.000185 -0.276240 10 1 0 -1.823200 0.000280 -1.276327 11 6 0 -0.992214 -1.204102 0.255880 12 1 0 -1.313601 -2.122896 -0.201333 13 1 0 -0.826877 -1.275872 1.315349 14 6 0 -0.991776 1.204678 0.255859 15 1 0 -1.313129 2.123432 -0.201444 16 1 0 -0.826846 1.276405 1.315399 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6052229 3.9512268 2.4427318 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0603382744 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619104509 A.U. after 10 cycles Convg = 0.6024D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002693342 0.000173358 0.001367470 2 1 0.000096107 -0.000005894 0.000119352 3 6 -0.002004938 0.001371726 -0.001618145 4 1 -0.000286170 0.000475599 -0.000131652 5 1 0.000283611 0.000125048 0.000499941 6 6 -0.001955877 -0.001548115 -0.001721696 7 1 -0.000274707 -0.000469030 -0.000135349 8 1 0.000314438 -0.000124593 0.000490611 9 6 0.002684804 0.000175576 -0.001370793 10 1 -0.000095592 -0.000005196 -0.000117998 11 6 0.001957948 -0.001553903 0.001726458 12 1 0.000273347 -0.000468793 0.000135971 13 1 -0.000309006 -0.000118416 -0.000497672 14 6 0.002009353 0.001371056 0.001622090 15 1 0.000285077 0.000474804 0.000132401 16 1 -0.000285054 0.000126774 -0.000500988 ------------------------------------------------------------------- Cartesian Forces: Max 0.002693342 RMS 0.001084793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002388497 RMS 0.000831700 Search for a saddle point. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04106 0.00391 0.01612 0.01723 0.01741 Eigenvalues --- 0.01989 0.02068 0.02110 0.02204 0.02460 Eigenvalues --- 0.02489 0.02543 0.02748 0.02810 0.02993 Eigenvalues --- 0.03289 0.09744 0.12871 0.13522 0.14166 Eigenvalues --- 0.14685 0.14842 0.15237 0.15325 0.15478 Eigenvalues --- 0.15625 0.15873 0.18860 0.32369 0.32614 Eigenvalues --- 0.33106 0.33330 0.33638 0.34716 0.35724 Eigenvalues --- 0.36468 0.36482 0.36663 0.43867 0.44263 Eigenvalues --- 0.45399 0.459121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 -0.10992 0.10957 -0.15485 0.02909 R6 R7 R8 R9 R10 1 0.15563 -0.02908 -0.00652 -0.00127 0.15568 R11 R12 R13 R14 R15 1 0.37770 0.21884 0.10125 0.21888 -0.02906 R16 R17 R18 R19 R20 1 0.10124 0.00641 0.00108 -0.15482 -0.37712 R21 R22 R23 R24 R25 1 -0.21942 -0.10125 -0.21942 0.02915 -0.10121 R26 R27 R28 R29 R30 1 -0.00003 0.10956 -0.10992 0.00641 0.00109 R31 R32 A1 A2 A3 1 -0.00651 -0.00127 0.01024 -0.00999 -0.00038 A4 A5 A6 A7 A8 1 0.05652 0.05685 0.02683 -0.05655 -0.05665 A9 A10 A11 A12 A13 1 -0.02652 -0.00999 0.01024 -0.00039 -0.05652 A14 A15 A16 A17 A18 1 -0.05665 -0.02655 0.05652 0.05684 0.02683 D1 D2 D3 D4 D5 1 -0.15806 0.11453 -0.16043 0.11216 -0.15804 D6 D7 D8 D9 D10 1 0.11394 -0.15964 0.11234 -0.15803 0.11397 D11 D12 D13 D14 D15 1 -0.15963 0.11237 -0.15811 0.11448 -0.16049 D16 1 0.11210 RFO step: Lambda0=2.832153539D-10 Lambda=-1.08988002D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.729 Iteration 1 RMS(Cart)= 0.02463795 RMS(Int)= 0.00019319 Iteration 2 RMS(Cart)= 0.00012460 RMS(Int)= 0.00003114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03287 0.00015 0.00000 0.00022 0.00022 2.03309 R2 2.62070 0.00223 0.00000 0.00663 0.00666 2.62736 R3 2.62012 0.00239 0.00000 0.00696 0.00699 2.62711 R4 5.10621 -0.00118 0.00000 -0.08825 -0.08825 5.01795 R5 5.27296 0.00035 0.00000 -0.03836 -0.03841 5.23455 R6 5.10674 -0.00122 0.00000 -0.08828 -0.08828 5.01845 R7 5.27421 0.00033 0.00000 -0.03869 -0.03873 5.23548 R8 2.03223 0.00068 0.00000 0.00170 0.00171 2.03393 R9 2.03088 -0.00080 0.00000 -0.00343 -0.00342 2.02745 R10 5.10674 -0.00122 0.00000 -0.08830 -0.08830 5.01843 R11 3.87214 -0.00098 0.00000 -0.08791 -0.08783 3.78431 R12 4.69136 -0.00071 0.00000 -0.09121 -0.09121 4.60015 R13 4.54458 0.00035 0.00000 -0.02454 -0.02453 4.52005 R14 4.69141 -0.00071 0.00000 -0.09130 -0.09130 4.60011 R15 5.27422 0.00033 0.00000 -0.03868 -0.03873 5.23549 R16 4.54459 0.00035 0.00000 -0.02452 -0.02451 4.52008 R17 2.03224 0.00067 0.00000 0.00169 0.00169 2.03393 R18 2.03086 -0.00083 0.00000 -0.00343 -0.00342 2.02743 R19 5.10607 -0.00117 0.00000 -0.08806 -0.08807 5.01800 R20 3.87163 -0.00097 0.00000 -0.08799 -0.08790 3.78373 R21 4.69033 -0.00070 0.00000 -0.09074 -0.09075 4.59958 R22 4.54351 0.00040 0.00000 -0.02426 -0.02425 4.51926 R23 4.69038 -0.00070 0.00000 -0.09078 -0.09079 4.59959 R24 5.27256 0.00036 0.00000 -0.03790 -0.03795 5.23461 R25 4.54332 0.00040 0.00000 -0.02405 -0.02404 4.51928 R26 2.03288 0.00014 0.00000 0.00021 0.00021 2.03309 R27 2.62011 0.00239 0.00000 0.00697 0.00699 2.62710 R28 2.62069 0.00223 0.00000 0.00664 0.00667 2.62736 R29 2.03224 0.00067 0.00000 0.00169 0.00169 2.03393 R30 2.03087 -0.00083 0.00000 -0.00345 -0.00344 2.02743 R31 2.03223 0.00068 0.00000 0.00170 0.00170 2.03393 R32 2.03088 -0.00080 0.00000 -0.00344 -0.00343 2.02745 A1 2.06260 -0.00046 0.00000 -0.00014 -0.00017 2.06243 A2 2.06279 -0.00048 0.00000 -0.00025 -0.00028 2.06251 A3 2.10453 0.00123 0.00000 -0.00217 -0.00215 2.10238 A4 2.07727 0.00035 0.00000 -0.00139 -0.00144 2.07583 A5 2.07647 0.00001 0.00000 -0.00142 -0.00145 2.07502 A6 1.99113 -0.00027 0.00000 -0.00549 -0.00555 1.98558 A7 2.07744 0.00034 0.00000 -0.00151 -0.00156 2.07588 A8 2.07664 0.00002 0.00000 -0.00157 -0.00160 2.07504 A9 1.99114 -0.00026 0.00000 -0.00553 -0.00559 1.98555 A10 2.06277 -0.00048 0.00000 -0.00023 -0.00026 2.06251 A11 2.06259 -0.00046 0.00000 -0.00013 -0.00016 2.06243 A12 2.10456 0.00123 0.00000 -0.00220 -0.00218 2.10238 A13 2.07742 0.00034 0.00000 -0.00149 -0.00155 2.07587 A14 2.07669 0.00001 0.00000 -0.00161 -0.00164 2.07505 A15 1.99111 -0.00026 0.00000 -0.00551 -0.00557 1.98555 A16 2.07728 0.00035 0.00000 -0.00140 -0.00145 2.07583 A17 2.07646 0.00002 0.00000 -0.00141 -0.00144 2.07502 A18 1.99115 -0.00027 0.00000 -0.00550 -0.00556 1.98559 D1 0.30791 -0.00011 0.00000 0.01053 0.01054 0.31844 D2 2.87702 -0.00002 0.00000 -0.00686 -0.00687 2.87016 D3 3.09856 0.00069 0.00000 0.00234 0.00232 3.10089 D4 -0.61551 0.00077 0.00000 -0.01505 -0.01508 -0.63059 D5 -0.30785 0.00010 0.00000 -0.01081 -0.01082 -0.31866 D6 -2.87761 0.00000 0.00000 0.00719 0.00720 -2.87041 D7 -3.09846 -0.00070 0.00000 -0.00264 -0.00263 -3.10109 D8 0.61496 -0.00080 0.00000 0.01536 0.01539 0.63035 D9 -0.30777 0.00010 0.00000 -0.01088 -0.01089 -0.31866 D10 -2.87753 0.00000 0.00000 0.00712 0.00713 -2.87040 D11 -3.09838 -0.00070 0.00000 -0.00271 -0.00270 -3.10108 D12 0.61504 -0.00080 0.00000 0.01529 0.01532 0.63036 D13 0.30794 -0.00011 0.00000 0.01050 0.01050 0.31844 D14 2.87709 -0.00002 0.00000 -0.00692 -0.00693 2.87016 D15 3.09859 0.00069 0.00000 0.00231 0.00229 3.10088 D16 -0.61545 0.00077 0.00000 -0.01511 -0.01514 -0.63059 Item Value Threshold Converged? Maximum Force 0.002388 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.077199 0.001800 NO RMS Displacement 0.024692 0.001200 NO Predicted change in Energy=-5.538919D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393060 -0.000642 0.304895 2 1 0 1.753616 -0.000822 1.318545 3 6 0 0.972120 1.206422 -0.241776 4 1 0 1.283119 2.125599 0.223881 5 1 0 0.851545 1.279740 -1.305338 6 6 0 0.971016 -1.207131 -0.241855 7 1 0 1.281268 -2.126683 0.223555 8 1 0 0.850155 -1.280164 -1.305392 9 6 0 -1.393073 0.000477 -0.304905 10 1 0 -1.753645 0.000626 -1.318549 11 6 0 -0.971960 -1.206367 0.241772 12 1 0 -1.282941 -2.125648 -0.223690 13 1 0 -0.851148 -1.279565 1.305304 14 6 0 -0.971184 1.207186 0.241816 15 1 0 -1.281472 2.126626 -0.223793 16 1 0 -0.850534 1.280358 1.305379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075865 0.000000 3 C 1.390340 2.121975 0.000000 4 H 2.130623 2.437483 1.076311 0.000000 5 H 2.127315 3.055868 1.072882 1.800068 0.000000 6 C 1.390206 2.121908 2.413553 3.379557 2.707359 7 H 2.130531 2.437498 3.379599 4.252282 3.758442 8 H 2.127193 3.055815 2.707261 3.758372 2.559904 9 C 2.852086 3.540797 2.655640 3.457999 2.770503 10 H 3.540810 4.388069 3.169098 4.014541 2.902296 11 C 2.655387 3.168840 3.136051 4.023394 3.449558 12 H 3.457750 4.014231 4.023470 4.985788 4.162049 13 H 2.770005 2.901750 3.449332 4.161695 4.032946 14 C 2.655651 3.169095 2.002571 2.434273 2.391921 15 H 3.458021 4.014549 2.434292 2.603371 2.537069 16 H 2.770495 2.902273 2.391907 2.537034 3.116554 6 7 8 9 10 6 C 0.000000 7 H 1.076308 0.000000 8 H 1.072871 1.800037 0.000000 9 C 2.655411 3.457770 2.770034 0.000000 10 H 3.168868 4.014253 2.901788 1.075866 0.000000 11 C 2.002262 2.433999 2.391500 1.390203 2.121902 12 H 2.433993 2.602921 2.536734 2.130523 2.437482 13 H 2.391491 2.536727 3.116114 2.127196 3.055814 14 C 3.136081 4.023500 3.449354 1.390339 2.121974 15 H 4.023428 4.985820 4.161720 2.130621 2.437481 16 H 3.449576 4.162072 4.032957 2.127313 3.055867 11 12 13 14 15 11 C 0.000000 12 H 1.076309 0.000000 13 H 1.072871 1.800034 0.000000 14 C 2.413554 3.379596 2.707277 0.000000 15 H 3.379556 4.252275 3.758385 1.076309 0.000000 16 H 2.707362 3.758445 2.559923 1.072882 1.800068 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.397827 0.000234 0.282265 2 1 0 1.774779 0.000307 1.289932 3 6 0 0.967327 1.207021 -0.257530 4 1 0 1.285271 2.126404 0.203002 5 1 0 0.829469 1.280232 -1.318997 6 6 0 0.967715 -1.206532 -0.257543 7 1 0 1.286045 -2.125878 0.202792 8 1 0 0.829662 -1.279672 -1.318978 9 6 0 -1.397832 -0.000388 -0.282256 10 1 0 -1.774801 -0.000492 -1.289918 11 6 0 -0.967160 -1.206955 0.257541 12 1 0 -1.285082 -2.126441 -0.202796 13 1 0 -0.829065 -1.280046 1.318974 14 6 0 -0.967876 1.206599 0.257524 15 1 0 -1.286246 2.125833 -0.203009 16 1 0 -0.830033 1.279878 1.318988 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5800781 4.1006949 2.4974164 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3815352588 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619104687 A.U. after 11 cycles Convg = 0.7588D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003103674 0.000111824 -0.000869597 2 1 0.000082485 -0.000002231 -0.000097099 3 6 0.001490329 -0.000629951 0.003337618 4 1 0.000619665 -0.000208790 -0.000247359 5 1 -0.000786863 -0.000019188 -0.001032346 6 6 0.001478693 0.000525359 0.003270367 7 1 0.000619885 0.000206257 -0.000243658 8 1 -0.000767242 0.000017196 -0.001044598 9 6 -0.003103633 0.000115085 0.000866247 10 1 -0.000082313 -0.000001761 0.000097468 11 6 -0.001479488 0.000520325 -0.003269035 12 1 -0.000619862 0.000206960 0.000244241 13 1 0.000766904 0.000017271 0.001044464 14 6 -0.001489251 -0.000631594 -0.003335758 15 1 -0.000619113 -0.000207347 0.000246670 16 1 0.000786130 -0.000019415 0.001032375 ------------------------------------------------------------------- Cartesian Forces: Max 0.003337618 RMS 0.001317460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001795762 RMS 0.000824260 Search for a saddle point. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04099 0.00258 0.01610 0.01728 0.01745 Eigenvalues --- 0.02012 0.02067 0.02112 0.02205 0.02468 Eigenvalues --- 0.02519 0.02566 0.02783 0.02850 0.03141 Eigenvalues --- 0.03956 0.09833 0.12999 0.13492 0.14130 Eigenvalues --- 0.14721 0.14854 0.15292 0.15322 0.15480 Eigenvalues --- 0.15618 0.15894 0.18969 0.32312 0.32428 Eigenvalues --- 0.32737 0.32920 0.33559 0.34656 0.35647 Eigenvalues --- 0.36473 0.36482 0.36711 0.43880 0.44652 Eigenvalues --- 0.45301 0.458801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00003 0.11012 -0.10981 0.15475 -0.02826 R6 R7 R8 R9 R10 1 -0.15481 0.02873 0.00655 0.00146 -0.15486 R11 R12 R13 R14 R15 1 -0.37713 -0.21934 -0.10177 -0.21939 0.02871 R16 R17 R18 R19 R20 1 -0.10175 -0.00644 -0.00127 0.15471 0.37749 R21 R22 R23 R24 R25 1 0.22082 0.10230 0.22081 -0.02833 0.10228 R26 R27 R28 R29 R30 1 0.00003 -0.10979 0.11012 -0.00644 -0.00127 R31 R32 A1 A2 A3 1 0.00654 0.00146 -0.01010 0.00983 0.00043 A4 A5 A6 A7 A8 1 -0.05823 -0.05781 -0.02802 0.05832 0.05769 A9 A10 A11 A12 A13 1 0.02782 0.00983 -0.01011 0.00044 0.05829 A14 A15 A16 A17 A18 1 0.05769 0.02786 -0.05822 -0.05780 -0.02802 D1 D2 D3 D4 D5 1 0.15709 -0.11403 0.15956 -0.11156 0.15717 D6 D7 D8 D9 D10 1 -0.11351 0.15871 -0.11197 0.15717 -0.11354 D11 D12 D13 D14 D15 1 0.15871 -0.11200 0.15714 -0.11397 0.15961 D16 1 -0.11151 RFO step: Lambda0=9.584082777D-09 Lambda=-5.01133707D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01488329 RMS(Int)= 0.00010007 Iteration 2 RMS(Cart)= 0.00008095 RMS(Int)= 0.00003813 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 -0.00006 0.00000 -0.00008 -0.00008 2.03301 R2 2.62736 -0.00136 0.00000 -0.00107 -0.00104 2.62632 R3 2.62711 -0.00126 0.00000 -0.00095 -0.00092 2.62619 R4 5.01795 0.00161 0.00000 0.03168 0.03164 5.04959 R5 5.23455 -0.00033 0.00000 -0.00393 -0.00393 5.23062 R6 5.01845 0.00158 0.00000 0.03155 0.03150 5.04996 R7 5.23548 -0.00034 0.00000 -0.00415 -0.00416 5.23132 R8 2.03393 -0.00068 0.00000 -0.00104 -0.00102 2.03291 R9 2.02745 0.00180 0.00000 0.00367 0.00369 2.03115 R10 5.01843 0.00159 0.00000 0.03158 0.03154 5.04997 R11 3.78431 0.00042 0.00000 0.00655 0.00673 3.79104 R12 4.60015 0.00097 0.00000 0.02485 0.02482 4.62497 R13 4.52005 -0.00104 0.00000 -0.03334 -0.03337 4.48668 R14 4.60011 0.00097 0.00000 0.02488 0.02486 4.62496 R15 5.23549 -0.00034 0.00000 -0.00415 -0.00415 5.23134 R16 4.52008 -0.00105 0.00000 -0.03336 -0.03340 4.48668 R17 2.03393 -0.00067 0.00000 -0.00102 -0.00101 2.03292 R18 2.02743 0.00179 0.00000 0.00368 0.00369 2.03113 R19 5.01800 0.00160 0.00000 0.03165 0.03161 5.04961 R20 3.78373 0.00041 0.00000 0.00697 0.00715 3.79088 R21 4.59958 0.00096 0.00000 0.02502 0.02499 4.62457 R22 4.51926 -0.00102 0.00000 -0.03261 -0.03264 4.48662 R23 4.59959 0.00096 0.00000 0.02498 0.02496 4.62455 R24 5.23461 -0.00033 0.00000 -0.00392 -0.00392 5.23068 R25 4.51928 -0.00102 0.00000 -0.03258 -0.03261 4.48667 R26 2.03309 -0.00006 0.00000 -0.00008 -0.00008 2.03301 R27 2.62710 -0.00125 0.00000 -0.00095 -0.00092 2.62619 R28 2.62736 -0.00136 0.00000 -0.00107 -0.00104 2.62632 R29 2.03393 -0.00067 0.00000 -0.00102 -0.00101 2.03292 R30 2.02743 0.00179 0.00000 0.00367 0.00369 2.03113 R31 2.03393 -0.00067 0.00000 -0.00103 -0.00102 2.03291 R32 2.02745 0.00180 0.00000 0.00367 0.00369 2.03114 A1 2.06243 0.00034 0.00000 0.00052 0.00052 2.06294 A2 2.06251 0.00033 0.00000 0.00052 0.00052 2.06303 A3 2.10238 -0.00084 0.00000 -0.00164 -0.00165 2.10073 A4 2.07583 0.00001 0.00000 0.00080 0.00079 2.07662 A5 2.07502 -0.00020 0.00000 -0.00159 -0.00161 2.07342 A6 1.98558 0.00000 0.00000 -0.00040 -0.00040 1.98518 A7 2.07588 0.00001 0.00000 0.00081 0.00079 2.07667 A8 2.07504 -0.00020 0.00000 -0.00156 -0.00157 2.07347 A9 1.98555 0.00000 0.00000 -0.00039 -0.00039 1.98516 A10 2.06251 0.00033 0.00000 0.00052 0.00052 2.06303 A11 2.06243 0.00034 0.00000 0.00052 0.00052 2.06295 A12 2.10238 -0.00085 0.00000 -0.00164 -0.00165 2.10073 A13 2.07587 0.00001 0.00000 0.00082 0.00080 2.07667 A14 2.07505 -0.00020 0.00000 -0.00156 -0.00158 2.07347 A15 1.98555 0.00000 0.00000 -0.00038 -0.00038 1.98516 A16 2.07583 0.00001 0.00000 0.00080 0.00078 2.07661 A17 2.07502 -0.00020 0.00000 -0.00159 -0.00161 2.07342 A18 1.98559 0.00000 0.00000 -0.00041 -0.00040 1.98518 D1 0.31844 0.00014 0.00000 -0.00051 -0.00049 0.31795 D2 2.87016 -0.00020 0.00000 -0.00282 -0.00284 2.86732 D3 3.10089 -0.00032 0.00000 -0.00227 -0.00226 3.09863 D4 -0.63059 -0.00066 0.00000 -0.00457 -0.00461 -0.63519 D5 -0.31866 -0.00015 0.00000 0.00070 0.00067 -0.31799 D6 -2.87041 0.00019 0.00000 0.00290 0.00292 -2.86750 D7 -3.10109 0.00031 0.00000 0.00245 0.00244 -3.09865 D8 0.63035 0.00065 0.00000 0.00465 0.00468 0.63503 D9 -0.31866 -0.00015 0.00000 0.00069 0.00066 -0.31799 D10 -2.87040 0.00019 0.00000 0.00287 0.00289 -2.86751 D11 -3.10108 0.00031 0.00000 0.00244 0.00243 -3.09866 D12 0.63036 0.00065 0.00000 0.00462 0.00465 0.63502 D13 0.31844 0.00014 0.00000 -0.00052 -0.00050 0.31795 D14 2.87016 -0.00020 0.00000 -0.00284 -0.00286 2.86730 D15 3.10088 -0.00032 0.00000 -0.00227 -0.00226 3.09862 D16 -0.63059 -0.00066 0.00000 -0.00459 -0.00462 -0.63521 Item Value Threshold Converged? Maximum Force 0.001796 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.054780 0.001800 NO RMS Displacement 0.014874 0.001200 NO Predicted change in Energy=-2.532068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407081 -0.000641 0.310261 2 1 0 1.782604 -0.000891 1.318415 3 6 0 0.976819 1.205408 -0.229955 4 1 0 1.292544 2.124950 0.230525 5 1 0 0.843287 1.277815 -1.294003 6 6 0 0.975773 -1.206106 -0.230242 7 1 0 1.290665 -2.126084 0.229948 8 1 0 0.842019 -1.278122 -1.294279 9 6 0 -1.407094 0.000482 -0.310277 10 1 0 -1.782634 0.000579 -1.318424 11 6 0 -0.976727 -1.205351 0.230157 12 1 0 -1.292355 -2.125057 -0.230071 13 1 0 -0.842999 -1.277525 1.294186 14 6 0 -0.975876 1.206164 0.229996 15 1 0 -1.290881 2.125977 -0.230436 16 1 0 -0.842284 1.278414 1.294047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075821 0.000000 3 C 1.389790 2.121767 0.000000 4 H 2.130168 2.437799 1.075770 0.000000 5 H 2.127435 3.056491 1.074836 1.801015 0.000000 6 C 1.389718 2.121758 2.411515 3.377660 2.705366 7 H 2.130143 2.437870 3.377699 4.251034 3.756209 8 H 2.127393 3.056499 2.705343 3.756181 2.555937 9 C 2.881779 3.581453 2.672328 3.477625 2.768305 10 H 3.581466 4.434393 3.201711 4.045851 2.920169 11 C 2.672130 3.201395 3.136846 4.029949 3.435350 12 H 3.477364 4.045400 4.030031 4.995639 4.156015 13 H 2.767923 2.919618 3.435069 4.155569 4.008996 14 C 2.672322 3.201694 2.006133 2.447426 2.374250 15 H 3.477622 4.045839 2.447428 2.624227 2.530854 16 H 2.768295 2.920146 2.374247 2.530848 3.088552 6 7 8 9 10 6 C 0.000000 7 H 1.075775 0.000000 8 H 1.074826 1.800998 0.000000 9 C 2.672137 3.477360 2.767959 0.000000 10 H 3.201412 4.045408 2.919668 1.075821 0.000000 11 C 2.006047 2.447206 2.374244 1.389718 2.121758 12 H 2.447218 2.623664 2.530887 2.130144 2.437871 13 H 2.374219 2.530845 3.088598 2.127394 3.056501 14 C 3.136846 4.030024 3.435088 1.389789 2.121768 15 H 4.029950 4.995634 4.155588 2.130166 2.437797 16 H 3.435350 4.156006 4.009013 2.127434 3.056489 11 12 13 14 15 11 C 0.000000 12 H 1.075775 0.000000 13 H 1.074825 1.800998 0.000000 14 C 2.411515 3.377700 2.705341 0.000000 15 H 3.377659 4.251034 3.756181 1.075770 0.000000 16 H 2.705369 3.756210 2.555939 1.074835 1.801014 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.415127 -0.000065 -0.271240 2 1 0 -1.818386 -0.000137 -1.268623 3 6 0 -0.969606 1.205798 0.256889 4 1 0 -1.297575 2.125478 -0.194669 5 1 0 -0.806670 1.278124 1.316839 6 6 0 -0.969521 -1.205717 0.257111 7 1 0 -1.297388 -2.125556 -0.194209 8 1 0 -0.806421 -1.277814 1.317041 9 6 0 1.415132 -0.000086 0.271236 10 1 0 1.818409 -0.000165 1.268612 11 6 0 0.969500 -1.205731 -0.257108 12 1 0 1.297366 -2.125577 0.194202 13 1 0 0.806369 -1.277825 -1.317033 14 6 0 0.969622 1.205784 -0.256887 15 1 0 1.297609 2.125457 0.194672 16 1 0 0.806685 1.278114 -1.316836 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5991351 4.0565834 2.4790525 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0574248268 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619248743 A.U. after 12 cycles Convg = 0.5100D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000728526 0.000051674 0.000415619 2 1 -0.000041808 -0.000005277 0.000058641 3 6 0.000548523 0.000097700 -0.002017183 4 1 0.000092493 0.000182540 0.000105275 5 1 0.000774166 0.000035185 0.000288923 6 6 0.000555681 -0.000151699 -0.002013484 7 1 0.000100256 -0.000177090 0.000103979 8 1 0.000772261 -0.000033971 0.000282917 9 6 0.000729207 0.000050360 -0.000416650 10 1 0.000041935 -0.000005267 -0.000058507 11 6 -0.000555090 -0.000151142 0.002013594 12 1 -0.000099798 -0.000177010 -0.000104292 13 1 -0.000774104 -0.000033391 -0.000282353 14 6 -0.000548955 0.000098844 0.002017366 15 1 -0.000092315 0.000182624 -0.000105171 16 1 -0.000773924 0.000035919 -0.000288674 ------------------------------------------------------------------- Cartesian Forces: Max 0.002017366 RMS 0.000675336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000928078 RMS 0.000378199 Search for a saddle point. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 Eigenvalues --- -0.04094 0.00796 0.01610 0.01726 0.01742 Eigenvalues --- 0.02020 0.02069 0.02112 0.02209 0.02470 Eigenvalues --- 0.02542 0.02569 0.02787 0.02853 0.03155 Eigenvalues --- 0.05366 0.09606 0.13049 0.13461 0.14103 Eigenvalues --- 0.14627 0.14785 0.15217 0.15317 0.15449 Eigenvalues --- 0.15609 0.15849 0.18943 0.32251 0.32484 Eigenvalues --- 0.32949 0.33178 0.33565 0.34655 0.35684 Eigenvalues --- 0.36482 0.36484 0.37597 0.43841 0.45296 Eigenvalues --- 0.45362 0.458571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00003 0.11000 -0.10967 0.15494 -0.02816 R6 R7 R8 R9 R10 1 -0.15500 0.02865 0.00643 0.00131 -0.15505 R11 R12 R13 R14 R15 1 -0.37772 -0.21892 -0.10137 -0.21897 0.02862 R16 R17 R18 R19 R20 1 -0.10135 -0.00630 -0.00121 0.15490 0.37814 R21 R22 R23 R24 R25 1 0.22051 0.10202 0.22051 -0.02823 0.10199 R26 R27 R28 R29 R30 1 0.00003 -0.10966 0.11000 -0.00630 -0.00121 R31 R32 A1 A2 A3 1 0.00642 0.00132 -0.01009 0.00985 0.00041 A4 A5 A6 A7 A8 1 -0.05770 -0.05827 -0.02861 0.05777 0.05814 A9 A10 A11 A12 A13 1 0.02840 0.00984 -0.01009 0.00042 0.05773 A14 A15 A16 A17 A18 1 0.05814 0.02843 -0.05770 -0.05827 -0.02861 D1 D2 D3 D4 D5 1 0.15728 -0.11368 0.15979 -0.11117 0.15733 D6 D7 D8 D9 D10 1 -0.11313 0.15886 -0.11161 0.15733 -0.11316 D11 D12 D13 D14 D15 1 0.15886 -0.11163 0.15734 -0.11361 0.15984 D16 1 -0.11111 RFO step: Lambda0=6.058962360D-12 Lambda=-1.59386095D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00753934 RMS(Int)= 0.00002464 Iteration 2 RMS(Cart)= 0.00002448 RMS(Int)= 0.00000887 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R2 2.62632 0.00041 0.00000 -0.00079 -0.00080 2.62553 R3 2.62619 0.00045 0.00000 -0.00079 -0.00079 2.62539 R4 5.04959 -0.00045 0.00000 0.01044 0.01043 5.06002 R5 5.23062 0.00029 0.00000 0.01767 0.01768 5.24830 R6 5.04996 -0.00046 0.00000 0.01038 0.01037 5.06032 R7 5.23132 0.00028 0.00000 0.01756 0.01757 5.24889 R8 2.03291 0.00028 0.00000 0.00034 0.00034 2.03325 R9 2.03115 -0.00093 0.00000 -0.00149 -0.00149 2.02966 R10 5.04997 -0.00046 0.00000 0.01036 0.01035 5.06032 R11 3.79104 0.00021 0.00000 0.03068 0.03069 3.82174 R12 4.62497 -0.00008 0.00000 0.02325 0.02325 4.64822 R13 4.48668 0.00086 0.00000 0.03629 0.03628 4.52296 R14 4.62496 -0.00008 0.00000 0.02325 0.02325 4.64821 R15 5.23134 0.00028 0.00000 0.01754 0.01755 5.24889 R16 4.48668 0.00086 0.00000 0.03629 0.03628 4.52296 R17 2.03292 0.00027 0.00000 0.00033 0.00032 2.03324 R18 2.03113 -0.00092 0.00000 -0.00149 -0.00148 2.02964 R19 5.04961 -0.00045 0.00000 0.01041 0.01040 5.06001 R20 3.79088 0.00021 0.00000 0.03053 0.03054 3.82142 R21 4.62457 -0.00008 0.00000 0.02324 0.02324 4.64781 R22 4.48662 0.00086 0.00000 0.03597 0.03595 4.52258 R23 4.62455 -0.00008 0.00000 0.02326 0.02326 4.64781 R24 5.23068 0.00029 0.00000 0.01756 0.01758 5.24826 R25 4.48667 0.00086 0.00000 0.03590 0.03589 4.52256 R26 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R27 2.62619 0.00045 0.00000 -0.00080 -0.00080 2.62539 R28 2.62632 0.00041 0.00000 -0.00080 -0.00080 2.62553 R29 2.03292 0.00027 0.00000 0.00033 0.00033 2.03325 R30 2.03113 -0.00092 0.00000 -0.00148 -0.00148 2.02964 R31 2.03291 0.00028 0.00000 0.00034 0.00034 2.03325 R32 2.03114 -0.00093 0.00000 -0.00149 -0.00149 2.02965 A1 2.06294 -0.00004 0.00000 -0.00026 -0.00026 2.06268 A2 2.06303 -0.00005 0.00000 -0.00028 -0.00028 2.06275 A3 2.10073 0.00016 0.00000 0.00342 0.00339 2.10412 A4 2.07662 -0.00006 0.00000 0.00030 0.00030 2.07692 A5 2.07342 0.00007 0.00000 0.00143 0.00142 2.07484 A6 1.98518 0.00005 0.00000 0.00151 0.00151 1.98670 A7 2.07667 -0.00006 0.00000 0.00030 0.00030 2.07697 A8 2.07347 0.00006 0.00000 0.00140 0.00139 2.07486 A9 1.98516 0.00006 0.00000 0.00152 0.00152 1.98668 A10 2.06303 -0.00005 0.00000 -0.00028 -0.00028 2.06275 A11 2.06295 -0.00004 0.00000 -0.00026 -0.00027 2.06268 A12 2.10073 0.00016 0.00000 0.00342 0.00339 2.10413 A13 2.07667 -0.00006 0.00000 0.00029 0.00029 2.07696 A14 2.07347 0.00006 0.00000 0.00141 0.00140 2.07487 A15 1.98516 0.00006 0.00000 0.00151 0.00151 1.98667 A16 2.07661 -0.00006 0.00000 0.00030 0.00030 2.07692 A17 2.07342 0.00007 0.00000 0.00143 0.00142 2.07483 A18 1.98518 0.00005 0.00000 0.00152 0.00151 1.98670 D1 0.31795 -0.00004 0.00000 -0.00325 -0.00326 0.31470 D2 2.86732 0.00008 0.00000 0.00312 0.00312 2.87044 D3 3.09863 0.00020 0.00000 0.00554 0.00554 3.10417 D4 -0.63519 0.00032 0.00000 0.01192 0.01192 -0.62327 D5 -0.31799 0.00004 0.00000 0.00319 0.00320 -0.31479 D6 -2.86750 -0.00009 0.00000 -0.00313 -0.00313 -2.87063 D7 -3.09865 -0.00021 0.00000 -0.00560 -0.00560 -3.10425 D8 0.63503 -0.00033 0.00000 -0.01193 -0.01194 0.62309 D9 -0.31799 0.00004 0.00000 0.00321 0.00321 -0.31478 D10 -2.86751 -0.00009 0.00000 -0.00311 -0.00311 -2.87062 D11 -3.09866 -0.00021 0.00000 -0.00559 -0.00559 -3.10425 D12 0.63502 -0.00033 0.00000 -0.01190 -0.01191 0.62310 D13 0.31795 -0.00004 0.00000 -0.00324 -0.00325 0.31470 D14 2.86730 0.00008 0.00000 0.00314 0.00314 2.87044 D15 3.09862 0.00020 0.00000 0.00555 0.00555 3.10418 D16 -0.63521 0.00032 0.00000 0.01193 0.01194 -0.62326 Item Value Threshold Converged? Maximum Force 0.000928 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.017328 0.001800 NO RMS Displacement 0.007541 0.001200 NO Predicted change in Energy=-8.063986D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406059 -0.000616 0.308234 2 1 0 1.776884 -0.000810 1.318176 3 6 0 0.983843 1.206201 -0.235523 4 1 0 1.298970 2.125252 0.226760 5 1 0 0.852425 1.278218 -1.299065 6 6 0 0.982790 -1.206922 -0.235657 7 1 0 1.297129 -2.126343 0.226421 8 1 0 0.851144 -1.278653 -1.299183 9 6 0 -1.406062 0.000504 -0.308250 10 1 0 -1.776886 0.000650 -1.318194 11 6 0 -0.983747 -1.206163 0.235579 12 1 0 -1.298808 -2.125310 -0.226554 13 1 0 -0.852168 -1.278063 1.299103 14 6 0 -0.982900 1.206962 0.235565 15 1 0 -1.297307 2.126282 -0.226674 16 1 0 -0.851425 1.278822 1.299110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075870 0.000000 3 C 1.389369 2.121267 0.000000 4 H 2.130122 2.437156 1.075948 0.000000 5 H 2.127283 3.056221 1.074047 1.801392 0.000000 6 C 1.389298 2.121248 2.413123 3.378932 2.706243 7 H 2.130088 2.437209 3.378964 4.251596 3.757114 8 H 2.127227 3.056214 2.706193 3.757076 2.556871 9 C 2.878902 3.574411 2.677805 3.481090 2.777594 10 H 3.574410 4.424899 3.201118 4.044960 2.923323 11 C 2.677648 3.200934 3.148468 4.038465 3.449465 12 H 3.480895 4.044698 4.038508 5.002122 4.166784 13 H 2.777280 2.922953 3.449287 4.166517 4.023765 14 C 2.677807 3.201120 2.022375 2.459728 2.393446 15 H 3.481092 4.044963 2.459730 2.635575 2.547662 16 H 2.777594 2.923325 2.393445 2.547660 3.107027 6 7 8 9 10 6 C 0.000000 7 H 1.075947 0.000000 8 H 1.074040 1.801374 0.000000 9 C 2.677641 3.480890 2.777259 0.000000 10 H 3.200926 4.044688 2.922930 1.075870 0.000000 11 C 2.022210 2.459515 2.393236 1.389296 2.121244 12 H 2.459514 2.635162 2.547481 2.130085 2.437200 13 H 2.393245 2.547489 3.106825 2.127232 3.056215 14 C 3.148464 4.038507 3.449268 1.389368 2.121266 15 H 4.038461 5.002120 4.166497 2.130121 2.437155 16 H 3.449460 4.166785 4.023748 2.127282 3.056220 11 12 13 14 15 11 C 0.000000 12 H 1.075947 0.000000 13 H 1.074041 1.801373 0.000000 14 C 2.413125 3.378963 2.706207 0.000000 15 H 3.378932 4.251592 3.757087 1.075948 0.000000 16 H 2.706244 3.757116 2.556886 1.074047 1.801392 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412368 -0.000089 0.277923 2 1 0 1.804835 -0.000122 1.279654 3 6 0 0.978108 1.206560 -0.256645 4 1 0 1.302769 2.125737 0.198738 5 1 0 0.823814 1.278503 -1.317114 6 6 0 0.977940 -1.206563 -0.256717 7 1 0 1.302485 -2.125858 0.198507 8 1 0 0.823471 -1.278368 -1.317163 9 6 0 -1.412365 -0.000017 -0.277921 10 1 0 -1.804830 -0.000031 -1.279654 11 6 0 -0.978005 -1.206515 0.256717 12 1 0 -1.302597 -2.125789 -0.198517 13 1 0 -0.823550 -1.278341 1.317164 14 6 0 -0.978045 1.206610 0.256645 15 1 0 -1.302661 2.125803 -0.198737 16 1 0 -0.823747 1.278544 1.317114 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5886822 4.0301679 2.4697013 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7022546064 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619321007 A.U. after 12 cycles Convg = 0.3380D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123684 0.000058404 -0.000071433 2 1 -0.000041032 -0.000003474 0.000001831 3 6 -0.000082499 -0.000279360 0.000161965 4 1 -0.000074682 0.000028046 0.000038842 5 1 -0.000037395 0.000009929 -0.000127964 6 6 -0.000088417 0.000223944 0.000136188 7 1 -0.000069851 -0.000027503 0.000040474 8 1 -0.000026678 -0.000010124 -0.000134731 9 6 -0.000125012 0.000058947 0.000070738 10 1 0.000041179 -0.000003286 -0.000001687 11 6 0.000088837 0.000222683 -0.000135490 12 1 0.000069963 -0.000027461 -0.000040433 13 1 0.000027224 -0.000009298 0.000134040 14 6 0.000082561 -0.000279932 -0.000161381 15 1 0.000074755 0.000028404 -0.000039039 16 1 0.000037365 0.000010082 0.000128079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279932 RMS 0.000105066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000197486 RMS 0.000074315 Search for a saddle point. Step number 7 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 Eigenvalues --- -0.04102 0.00901 0.01611 0.01726 0.01743 Eigenvalues --- 0.02042 0.02068 0.02111 0.02206 0.02462 Eigenvalues --- 0.02549 0.02560 0.02773 0.02839 0.03169 Eigenvalues --- 0.05368 0.09750 0.13067 0.13500 0.14139 Eigenvalues --- 0.14691 0.14845 0.15260 0.15320 0.15479 Eigenvalues --- 0.15622 0.15875 0.19019 0.32295 0.32500 Eigenvalues --- 0.32922 0.33142 0.33629 0.34671 0.35683 Eigenvalues --- 0.36482 0.36484 0.37598 0.43869 0.45361 Eigenvalues --- 0.45424 0.459041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 -0.11000 0.10969 -0.15431 0.02865 R6 R7 R8 R9 R10 1 0.15521 -0.02864 -0.00652 -0.00133 0.15526 R11 R12 R13 R14 R15 1 0.37788 0.21969 0.10177 0.21973 -0.02862 R16 R17 R18 R19 R20 1 0.10175 0.00636 0.00121 -0.15428 -0.37707 R21 R22 R23 R24 R25 1 -0.21980 -0.10173 -0.21980 0.02872 -0.10171 R26 R27 R28 R29 R30 1 -0.00003 0.10967 -0.11000 0.00636 0.00122 R31 R32 A1 A2 A3 1 -0.00651 -0.00134 0.01019 -0.00999 -0.00028 A4 A5 A6 A7 A8 1 0.05762 0.05769 0.02790 -0.05765 -0.05754 A9 A10 A11 A12 A13 1 -0.02767 -0.00998 0.01020 -0.00029 -0.05762 A14 A15 A16 A17 A18 1 -0.05754 -0.02770 0.05762 0.05769 0.02790 D1 D2 D3 D4 D5 1 -0.15760 0.11405 -0.15981 0.11184 -0.15748 D6 D7 D8 D9 D10 1 0.11353 -0.15923 0.11177 -0.15747 0.11356 D11 D12 D13 D14 D15 1 -0.15923 0.11180 -0.15765 0.11399 -0.15986 D16 1 0.11178 RFO step: Lambda0=2.362758853D-09 Lambda=-3.23750205D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115974 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R2 2.62553 -0.00020 0.00000 -0.00025 -0.00025 2.62528 R3 2.62539 -0.00015 0.00000 -0.00019 -0.00019 2.62520 R4 5.06002 0.00002 0.00000 -0.00129 -0.00129 5.05873 R5 5.24830 -0.00005 0.00000 -0.00061 -0.00061 5.24768 R6 5.06032 0.00001 0.00000 -0.00145 -0.00145 5.05887 R7 5.24889 -0.00006 0.00000 -0.00086 -0.00086 5.24804 R8 2.03325 0.00005 0.00000 0.00013 0.00013 2.03338 R9 2.02966 0.00014 0.00000 0.00040 0.00040 2.03005 R10 5.06032 0.00001 0.00000 -0.00145 -0.00145 5.05887 R11 3.82174 0.00000 0.00000 -0.00308 -0.00308 3.81865 R12 4.64822 -0.00006 0.00000 -0.00488 -0.00488 4.64333 R13 4.52296 0.00001 0.00000 -0.00177 -0.00177 4.52118 R14 4.64821 -0.00006 0.00000 -0.00488 -0.00488 4.64334 R15 5.24889 -0.00006 0.00000 -0.00086 -0.00086 5.24804 R16 4.52296 0.00001 0.00000 -0.00177 -0.00177 4.52118 R17 2.03324 0.00006 0.00000 0.00014 0.00014 2.03338 R18 2.02964 0.00014 0.00000 0.00041 0.00041 2.03005 R19 5.06001 0.00002 0.00000 -0.00128 -0.00128 5.05873 R20 3.82142 0.00000 0.00000 -0.00289 -0.00289 3.81854 R21 4.64781 -0.00006 0.00000 -0.00464 -0.00464 4.64317 R22 4.52258 0.00002 0.00000 -0.00160 -0.00160 4.52098 R23 4.64781 -0.00006 0.00000 -0.00463 -0.00464 4.64317 R24 5.24826 -0.00005 0.00000 -0.00059 -0.00059 5.24767 R25 4.52256 0.00002 0.00000 -0.00158 -0.00158 4.52098 R26 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R27 2.62539 -0.00015 0.00000 -0.00019 -0.00019 2.62520 R28 2.62553 -0.00020 0.00000 -0.00025 -0.00025 2.62528 R29 2.03325 0.00006 0.00000 0.00014 0.00014 2.03338 R30 2.02964 0.00014 0.00000 0.00041 0.00041 2.03005 R31 2.03325 0.00005 0.00000 0.00013 0.00014 2.03338 R32 2.02965 0.00014 0.00000 0.00040 0.00040 2.03005 A1 2.06268 0.00007 0.00000 0.00017 0.00017 2.06285 A2 2.06275 0.00006 0.00000 0.00014 0.00014 2.06289 A3 2.10412 -0.00016 0.00000 -0.00114 -0.00114 2.10298 A4 2.07692 0.00000 0.00000 0.00011 0.00011 2.07703 A5 2.07484 0.00002 0.00000 0.00000 0.00000 2.07484 A6 1.98670 -0.00002 0.00000 -0.00004 -0.00004 1.98666 A7 2.07697 0.00000 0.00000 0.00009 0.00009 2.07706 A8 2.07486 0.00002 0.00000 -0.00001 -0.00001 2.07485 A9 1.98668 -0.00001 0.00000 -0.00002 -0.00002 1.98665 A10 2.06275 0.00006 0.00000 0.00014 0.00014 2.06289 A11 2.06268 0.00007 0.00000 0.00017 0.00017 2.06285 A12 2.10413 -0.00016 0.00000 -0.00115 -0.00115 2.10298 A13 2.07696 0.00000 0.00000 0.00010 0.00010 2.07706 A14 2.07487 0.00002 0.00000 -0.00001 -0.00002 2.07485 A15 1.98667 -0.00001 0.00000 -0.00002 -0.00002 1.98665 A16 2.07692 0.00000 0.00000 0.00011 0.00011 2.07703 A17 2.07483 0.00002 0.00000 0.00000 0.00000 2.07484 A18 1.98670 -0.00002 0.00000 -0.00004 -0.00004 1.98666 D1 0.31470 0.00001 0.00000 0.00068 0.00068 0.31538 D2 2.87044 0.00003 0.00000 0.00080 0.00080 2.87124 D3 3.10417 -0.00009 0.00000 -0.00191 -0.00191 3.10226 D4 -0.62327 -0.00007 0.00000 -0.00180 -0.00180 -0.62506 D5 -0.31479 -0.00002 0.00000 -0.00064 -0.00064 -0.31543 D6 -2.87063 -0.00003 0.00000 -0.00074 -0.00074 -2.87137 D7 -3.10425 0.00008 0.00000 0.00195 0.00195 -3.10230 D8 0.62309 0.00006 0.00000 0.00185 0.00185 0.62494 D9 -0.31478 -0.00002 0.00000 -0.00064 -0.00064 -0.31542 D10 -2.87062 -0.00003 0.00000 -0.00075 -0.00075 -2.87137 D11 -3.10425 0.00008 0.00000 0.00195 0.00195 -3.10230 D12 0.62310 0.00006 0.00000 0.00184 0.00184 0.62494 D13 0.31470 0.00001 0.00000 0.00068 0.00068 0.31538 D14 2.87044 0.00003 0.00000 0.00080 0.00080 2.87124 D15 3.10418 -0.00009 0.00000 -0.00191 -0.00191 3.10226 D16 -0.62326 -0.00007 0.00000 -0.00180 -0.00180 -0.62506 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.003975 0.001800 NO RMS Displacement 0.001160 0.001200 YES Predicted change in Energy=-1.617186D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406323 -0.000591 0.308151 2 1 0 1.776194 -0.000774 1.318428 3 6 0 0.982990 1.205696 -0.235577 4 1 0 1.296868 2.125171 0.226878 5 1 0 0.851763 1.277667 -1.299358 6 6 0 0.982000 -1.206436 -0.235681 7 1 0 1.295122 -2.126239 0.226634 8 1 0 0.850597 -1.278171 -1.299454 9 6 0 -1.406330 0.000530 -0.308169 10 1 0 -1.776199 0.000688 -1.318447 11 6 0 -0.982956 -1.205676 0.235601 12 1 0 -1.296799 -2.125208 -0.226764 13 1 0 -0.851613 -1.277573 1.299371 14 6 0 -0.982050 1.206456 0.235619 15 1 0 -1.295203 2.126201 -0.226790 16 1 0 -0.850765 1.278270 1.299404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389237 2.121243 0.000000 4 H 2.130129 2.437391 1.076019 0.000000 5 H 2.127338 3.056434 1.074258 1.801604 0.000000 6 C 1.389197 2.121231 2.412132 3.378270 2.705390 7 H 2.130115 2.437426 3.378291 4.251410 3.756566 8 H 2.127307 3.056432 2.705357 3.756538 2.555838 9 C 2.879387 3.574112 2.677040 3.479605 2.777141 10 H 3.574111 4.424094 3.199653 4.042919 2.921853 11 C 2.676966 3.199564 3.146692 4.036361 3.448084 12 H 3.479512 4.042787 4.036390 4.999862 4.164893 13 H 2.776954 2.921635 3.447964 4.164718 4.022950 14 C 2.677041 3.199654 2.020745 2.457148 2.392508 15 H 3.479604 4.042920 2.457147 2.631472 2.545560 16 H 2.777142 2.921854 2.392508 2.545561 3.106793 6 7 8 9 10 6 C 0.000000 7 H 1.076019 0.000000 8 H 1.074255 1.801601 0.000000 9 C 2.676964 3.479512 2.776947 0.000000 10 H 3.199561 4.042784 2.921626 1.075855 0.000000 11 C 2.020682 2.457062 2.392397 1.389196 2.121230 12 H 2.457061 2.631279 2.545476 2.130114 2.437423 13 H 2.392400 2.545480 3.106671 2.127309 3.056432 14 C 3.146690 4.036390 3.447958 1.389236 2.121243 15 H 4.036359 4.999862 4.164710 2.130128 2.437391 16 H 3.448083 4.164895 4.022945 2.127337 3.056434 11 12 13 14 15 11 C 0.000000 12 H 1.076020 0.000000 13 H 1.074256 1.801600 0.000000 14 C 2.412133 3.378291 2.705361 0.000000 15 H 3.378270 4.251409 3.756542 1.076019 0.000000 16 H 2.705391 3.756568 2.555843 1.074258 1.801604 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412659 -0.000041 0.277694 2 1 0 1.804278 -0.000056 1.279741 3 6 0 0.977209 1.206070 -0.256778 4 1 0 1.300654 2.125677 0.198769 5 1 0 0.822993 1.277963 -1.317476 6 6 0 0.977144 -1.206062 -0.256820 7 1 0 1.300539 -2.125733 0.198635 8 1 0 0.822809 -1.277874 -1.317503 9 6 0 -1.412658 -0.000016 -0.277693 10 1 0 -1.804276 -0.000025 -1.279741 11 6 0 -0.977166 -1.206046 0.256820 12 1 0 -1.300576 -2.125710 -0.198638 13 1 0 -0.822836 -1.277865 1.317504 14 6 0 -0.977188 1.206087 0.256778 15 1 0 -1.300616 2.125699 -0.198770 16 1 0 -0.822970 1.277978 1.317476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911929 4.0329297 2.4715659 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7571077374 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322390 A.U. after 8 cycles Convg = 0.4145D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054164 0.000026617 0.000002128 2 1 0.000004187 -0.000001850 -0.000007540 3 6 -0.000018336 0.000064985 0.000030908 4 1 0.000006697 -0.000010818 -0.000030968 5 1 0.000002576 0.000000142 0.000018362 6 6 -0.000015942 -0.000090471 0.000015790 7 1 0.000008278 0.000012101 -0.000030218 8 1 0.000009156 -0.000000783 0.000015775 9 6 0.000053847 0.000026694 -0.000002360 10 1 -0.000004153 -0.000001761 0.000007597 11 6 0.000015956 -0.000090992 -0.000015687 12 1 -0.000008302 0.000012230 0.000030308 13 1 -0.000008957 -0.000000509 -0.000015935 14 6 0.000018563 0.000065099 -0.000030852 15 1 -0.000006770 -0.000010869 0.000031057 16 1 -0.000002636 0.000000184 -0.000018364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090992 RMS 0.000029513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064287 RMS 0.000022920 Search for a saddle point. Step number 8 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 Eigenvalues --- -0.04100 0.00528 0.01611 0.01725 0.01743 Eigenvalues --- 0.02068 0.02096 0.02113 0.02206 0.02464 Eigenvalues --- 0.02557 0.02584 0.02773 0.02839 0.03425 Eigenvalues --- 0.05366 0.09743 0.13089 0.13496 0.14137 Eigenvalues --- 0.14685 0.14836 0.15268 0.15320 0.15474 Eigenvalues --- 0.15619 0.15874 0.19255 0.32303 0.32503 Eigenvalues --- 0.32926 0.33137 0.33772 0.34672 0.35682 Eigenvalues --- 0.36482 0.36484 0.37596 0.43878 0.45356 Eigenvalues --- 0.45672 0.458931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 -0.11005 0.10952 -0.15438 0.02866 R6 R7 R8 R9 R10 1 0.15538 -0.02872 -0.00643 -0.00125 0.15542 R11 R12 R13 R14 R15 1 0.37765 0.21880 0.10155 0.21885 -0.02869 R16 R17 R18 R19 R20 1 0.10154 0.00645 0.00130 -0.15434 -0.37737 R21 R22 R23 R24 R25 1 -0.22063 -0.10201 -0.22062 0.02874 -0.10198 R26 R27 R28 R29 R30 1 0.00000 0.10951 -0.11005 0.00645 0.00130 R31 R32 A1 A2 A3 1 -0.00643 -0.00125 0.01022 -0.00985 -0.00065 A4 A5 A6 A7 A8 1 0.05748 0.05780 0.02799 -0.05769 -0.05742 A9 A10 A11 A12 A13 1 -0.02754 -0.00984 0.01022 -0.00065 -0.05766 A14 A15 A16 A17 A18 1 -0.05742 -0.02757 0.05748 0.05779 0.02799 D1 D2 D3 D4 D5 1 -0.15756 0.11433 -0.16039 0.11150 -0.15745 D6 D7 D8 D9 D10 1 0.11321 -0.15861 0.11205 -0.15745 0.11323 D11 D12 D13 D14 D15 1 -0.15861 0.11207 -0.15762 0.11427 -0.16044 D16 1 0.11145 RFO step: Lambda0=9.368540319D-11 Lambda=-2.70929904D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026390 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R2 2.62528 0.00004 0.00000 0.00014 0.00014 2.62542 R3 2.62520 0.00006 0.00000 0.00019 0.00019 2.62539 R4 5.05873 -0.00001 0.00000 -0.00104 -0.00104 5.05770 R5 5.24768 0.00001 0.00000 -0.00061 -0.00061 5.24707 R6 5.05887 -0.00002 0.00000 -0.00110 -0.00110 5.05777 R7 5.24804 0.00001 0.00000 -0.00082 -0.00082 5.24722 R8 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R9 2.03005 -0.00001 0.00000 -0.00006 -0.00006 2.02999 R10 5.05887 -0.00002 0.00000 -0.00110 -0.00110 5.05777 R11 3.81865 -0.00002 0.00000 -0.00149 -0.00149 3.81717 R12 4.64333 0.00000 0.00000 -0.00060 -0.00060 4.64273 R13 4.52118 -0.00001 0.00000 -0.00111 -0.00111 4.52007 R14 4.64334 0.00000 0.00000 -0.00060 -0.00060 4.64273 R15 5.24804 0.00001 0.00000 -0.00082 -0.00082 5.24722 R16 4.52118 -0.00001 0.00000 -0.00111 -0.00111 4.52007 R17 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R18 2.03005 -0.00002 0.00000 -0.00006 -0.00006 2.02999 R19 5.05873 -0.00001 0.00000 -0.00103 -0.00103 5.05770 R20 3.81854 -0.00002 0.00000 -0.00144 -0.00144 3.81710 R21 4.64317 0.00000 0.00000 -0.00052 -0.00052 4.64265 R22 4.52098 -0.00001 0.00000 -0.00097 -0.00097 4.52001 R23 4.64317 0.00000 0.00000 -0.00052 -0.00052 4.64265 R24 5.24767 0.00001 0.00000 -0.00060 -0.00060 5.24707 R25 4.52098 -0.00001 0.00000 -0.00096 -0.00096 4.52002 R26 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R27 2.62520 0.00006 0.00000 0.00019 0.00019 2.62539 R28 2.62528 0.00004 0.00000 0.00014 0.00014 2.62542 R29 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R30 2.03005 -0.00002 0.00000 -0.00006 -0.00006 2.02999 R31 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R32 2.03005 -0.00001 0.00000 -0.00006 -0.00006 2.02999 A1 2.06285 -0.00002 0.00000 -0.00006 -0.00006 2.06279 A2 2.06289 -0.00003 0.00000 -0.00009 -0.00009 2.06280 A3 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A4 2.07703 0.00002 0.00000 0.00002 0.00002 2.07705 A5 2.07484 -0.00002 0.00000 -0.00018 -0.00018 2.07465 A6 1.98666 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A7 2.07706 0.00002 0.00000 -0.00001 -0.00001 2.07706 A8 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A9 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A10 2.06289 -0.00003 0.00000 -0.00009 -0.00009 2.06280 A11 2.06285 -0.00002 0.00000 -0.00006 -0.00006 2.06279 A12 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A13 2.07706 0.00002 0.00000 -0.00001 -0.00001 2.07706 A14 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A15 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A16 2.07703 0.00002 0.00000 0.00002 0.00002 2.07705 A17 2.07484 -0.00002 0.00000 -0.00018 -0.00018 2.07465 A18 1.98666 -0.00001 0.00000 -0.00021 -0.00021 1.98644 D1 0.31538 0.00000 0.00000 0.00032 0.00032 0.31570 D2 2.87124 -0.00001 0.00000 -0.00044 -0.00044 2.87079 D3 3.10226 0.00003 0.00000 0.00047 0.00047 3.10273 D4 -0.62506 0.00001 0.00000 -0.00030 -0.00030 -0.62536 D5 -0.31543 0.00000 0.00000 -0.00030 -0.00030 -0.31573 D6 -2.87137 0.00001 0.00000 0.00054 0.00054 -2.87083 D7 -3.10230 -0.00003 0.00000 -0.00045 -0.00046 -3.10276 D8 0.62494 -0.00002 0.00000 0.00039 0.00039 0.62533 D9 -0.31542 0.00000 0.00000 -0.00031 -0.00031 -0.31573 D10 -2.87137 0.00001 0.00000 0.00053 0.00053 -2.87083 D11 -3.10230 -0.00003 0.00000 -0.00046 -0.00046 -3.10276 D12 0.62494 -0.00002 0.00000 0.00038 0.00038 0.62533 D13 0.31538 0.00000 0.00000 0.00032 0.00032 0.31570 D14 2.87124 -0.00001 0.00000 -0.00045 -0.00045 2.87079 D15 3.10226 0.00003 0.00000 0.00047 0.00047 3.10273 D16 -0.62506 0.00001 0.00000 -0.00030 -0.00030 -0.62536 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000702 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-1.354036D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(1,11) 2.677 -DE/DX = 0.0 ! ! R5 R(1,13) 2.777 -DE/DX = 0.0 ! ! R6 R(1,14) 2.677 -DE/DX = 0.0 ! ! R7 R(1,16) 2.7771 -DE/DX = 0.0 ! ! R8 R(3,4) 1.076 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R10 R(3,9) 2.677 -DE/DX = 0.0 ! ! R11 R(3,14) 2.0207 -DE/DX = 0.0 ! ! R12 R(3,15) 2.4571 -DE/DX = 0.0 ! ! R13 R(3,16) 2.3925 -DE/DX = 0.0 ! ! R14 R(4,14) 2.4571 -DE/DX = 0.0 ! ! R15 R(5,9) 2.7771 -DE/DX = 0.0 ! ! R16 R(5,14) 2.3925 -DE/DX = 0.0 ! ! R17 R(6,7) 1.076 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R19 R(6,9) 2.677 -DE/DX = 0.0 ! ! R20 R(6,11) 2.0207 -DE/DX = 0.0 ! ! R21 R(6,12) 2.4571 -DE/DX = 0.0 ! ! R22 R(6,13) 2.3924 -DE/DX = 0.0 ! ! R23 R(7,11) 2.4571 -DE/DX = 0.0 ! ! R24 R(8,9) 2.7769 -DE/DX = 0.0 ! ! R25 R(8,11) 2.3924 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R27 R(9,11) 1.3892 -DE/DX = 0.0001 ! ! R28 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R29 R(11,12) 1.076 -DE/DX = 0.0 ! ! R30 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R31 R(14,15) 1.076 -DE/DX = 0.0 ! ! R32 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1927 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1949 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4917 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 119.0049 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8793 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.827 -DE/DX = 0.0 ! ! A7 A(1,6,7) 119.0069 -DE/DX = 0.0 ! ! A8 A(1,6,8) 118.88 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8268 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1948 -DE/DX = 0.0 ! ! A11 A(10,9,14) 118.1927 -DE/DX = 0.0 ! ! A12 A(11,9,14) 120.4918 -DE/DX = 0.0001 ! ! A13 A(9,11,12) 119.0069 -DE/DX = 0.0 ! ! A14 A(9,11,13) 118.8802 -DE/DX = 0.0 ! ! A15 A(12,11,13) 113.8268 -DE/DX = 0.0 ! ! A16 A(9,14,15) 119.0049 -DE/DX = 0.0 ! ! A17 A(9,14,16) 118.8793 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.827 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.07 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5098 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.7467 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.8135 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -18.0727 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -164.5174 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -177.7489 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 35.8064 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) -18.0725 -DE/DX = 0.0 ! ! D10 D(10,9,11,13) -164.5172 -DE/DX = 0.0 ! ! D11 D(14,9,11,12) -177.7487 -DE/DX = 0.0 ! ! D12 D(14,9,11,13) 35.8066 -DE/DX = 0.0 ! ! D13 D(10,9,14,15) 18.07 -DE/DX = 0.0 ! ! D14 D(10,9,14,16) 164.5099 -DE/DX = 0.0 ! ! D15 D(11,9,14,15) 177.7466 -DE/DX = 0.0 ! ! D16 D(11,9,14,16) -35.8134 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406323 -0.000591 0.308151 2 1 0 1.776194 -0.000774 1.318428 3 6 0 0.982990 1.205696 -0.235577 4 1 0 1.296868 2.125171 0.226878 5 1 0 0.851763 1.277667 -1.299358 6 6 0 0.982000 -1.206436 -0.235681 7 1 0 1.295122 -2.126239 0.226634 8 1 0 0.850597 -1.278171 -1.299454 9 6 0 -1.406330 0.000530 -0.308169 10 1 0 -1.776199 0.000688 -1.318447 11 6 0 -0.982956 -1.205676 0.235601 12 1 0 -1.296799 -2.125208 -0.226764 13 1 0 -0.851613 -1.277573 1.299371 14 6 0 -0.982050 1.206456 0.235619 15 1 0 -1.295203 2.126201 -0.226790 16 1 0 -0.850765 1.278270 1.299404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389237 2.121243 0.000000 4 H 2.130129 2.437391 1.076019 0.000000 5 H 2.127338 3.056434 1.074258 1.801604 0.000000 6 C 1.389197 2.121231 2.412132 3.378270 2.705390 7 H 2.130115 2.437426 3.378291 4.251410 3.756566 8 H 2.127307 3.056432 2.705357 3.756538 2.555838 9 C 2.879387 3.574112 2.677040 3.479605 2.777141 10 H 3.574111 4.424094 3.199653 4.042919 2.921853 11 C 2.676966 3.199564 3.146692 4.036361 3.448084 12 H 3.479512 4.042787 4.036390 4.999862 4.164893 13 H 2.776954 2.921635 3.447964 4.164718 4.022950 14 C 2.677041 3.199654 2.020745 2.457148 2.392508 15 H 3.479604 4.042920 2.457147 2.631472 2.545560 16 H 2.777142 2.921854 2.392508 2.545561 3.106793 6 7 8 9 10 6 C 0.000000 7 H 1.076019 0.000000 8 H 1.074255 1.801601 0.000000 9 C 2.676964 3.479512 2.776947 0.000000 10 H 3.199561 4.042784 2.921626 1.075855 0.000000 11 C 2.020682 2.457062 2.392397 1.389196 2.121230 12 H 2.457061 2.631279 2.545476 2.130114 2.437423 13 H 2.392400 2.545480 3.106671 2.127309 3.056432 14 C 3.146690 4.036390 3.447958 1.389236 2.121243 15 H 4.036359 4.999862 4.164710 2.130128 2.437391 16 H 3.448083 4.164895 4.022945 2.127337 3.056434 11 12 13 14 15 11 C 0.000000 12 H 1.076020 0.000000 13 H 1.074256 1.801600 0.000000 14 C 2.412133 3.378291 2.705361 0.000000 15 H 3.378270 4.251409 3.756542 1.076019 0.000000 16 H 2.705391 3.756568 2.555843 1.074258 1.801604 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412659 -0.000041 0.277694 2 1 0 1.804278 -0.000056 1.279741 3 6 0 0.977209 1.206070 -0.256778 4 1 0 1.300654 2.125677 0.198769 5 1 0 0.822993 1.277963 -1.317476 6 6 0 0.977144 -1.206062 -0.256820 7 1 0 1.300539 -2.125733 0.198635 8 1 0 0.822809 -1.277874 -1.317503 9 6 0 -1.412658 -0.000016 -0.277693 10 1 0 -1.804276 -0.000025 -1.279741 11 6 0 -0.977166 -1.206046 0.256820 12 1 0 -1.300576 -2.125710 -0.198638 13 1 0 -0.822836 -1.277865 1.317504 14 6 0 -0.977188 1.206087 0.256778 15 1 0 -1.300616 2.125699 -0.198770 16 1 0 -0.822970 1.277978 1.317476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911929 4.0329297 2.4715659 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09163 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26120 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62748 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00052 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303675 0.407697 0.438440 -0.044494 -0.049728 0.438441 2 H 0.407697 0.468710 -0.042371 -0.002378 0.002273 -0.042372 3 C 0.438440 -0.042371 5.373060 0.387643 0.397084 -0.112913 4 H -0.044494 -0.002378 0.387643 0.471786 -0.024066 0.003388 5 H -0.049728 0.002273 0.397084 -0.024066 0.474368 0.000555 6 C 0.438441 -0.042372 -0.112913 0.003388 0.000555 5.373130 7 H -0.044493 -0.002378 0.003388 -0.000062 -0.000042 0.387645 8 H -0.049729 0.002274 0.000555 -0.000042 0.001855 0.397088 9 C -0.052595 0.000010 -0.055756 0.001082 -0.006379 -0.055771 10 H 0.000010 0.000004 0.000217 -0.000016 0.000397 0.000216 11 C -0.055770 0.000216 -0.018473 0.000187 0.000461 0.093322 12 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010561 13 H -0.006382 0.000398 0.000461 -0.000011 -0.000005 -0.020989 14 C -0.055756 0.000217 0.093357 -0.010558 -0.020982 -0.018473 15 H 0.001082 -0.000016 -0.010558 -0.000292 -0.000562 0.000187 16 H -0.006379 0.000397 -0.020982 -0.000562 0.000958 0.000461 7 8 9 10 11 12 1 C -0.044493 -0.049729 -0.052595 0.000010 -0.055770 0.001082 2 H -0.002378 0.002274 0.000010 0.000004 0.000216 -0.000016 3 C 0.003388 0.000555 -0.055756 0.000217 -0.018473 0.000187 4 H -0.000062 -0.000042 0.001082 -0.000016 0.000187 0.000000 5 H -0.000042 0.001855 -0.006379 0.000397 0.000461 -0.000011 6 C 0.387645 0.397088 -0.055771 0.000216 0.093322 -0.010561 7 H 0.471776 -0.024064 0.001082 -0.000016 -0.010561 -0.000292 8 H -0.024064 0.474363 -0.006382 0.000398 -0.020989 -0.000563 9 C 0.001082 -0.006382 5.303676 0.407697 0.438441 -0.044493 10 H -0.000016 0.000398 0.407697 0.468710 -0.042372 -0.002378 11 C -0.010561 -0.020989 0.438441 -0.042372 5.373129 0.387645 12 H -0.000292 -0.000563 -0.044493 -0.002378 0.387645 0.471777 13 H -0.000563 0.000958 -0.049729 0.002274 0.397088 -0.024064 14 C 0.000187 0.000461 0.438440 -0.042371 -0.112912 0.003388 15 H 0.000000 -0.000011 -0.044494 -0.002378 0.003388 -0.000062 16 H -0.000011 -0.000005 -0.049728 0.002274 0.000555 -0.000042 13 14 15 16 1 C -0.006382 -0.055756 0.001082 -0.006379 2 H 0.000398 0.000217 -0.000016 0.000397 3 C 0.000461 0.093357 -0.010558 -0.020982 4 H -0.000011 -0.010558 -0.000292 -0.000562 5 H -0.000005 -0.020982 -0.000562 0.000958 6 C -0.020989 -0.018473 0.000187 0.000461 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000958 0.000461 -0.000011 -0.000005 9 C -0.049729 0.438440 -0.044494 -0.049728 10 H 0.002274 -0.042371 -0.002378 0.002274 11 C 0.397088 -0.112912 0.003388 0.000555 12 H -0.024064 0.003388 -0.000062 -0.000042 13 H 0.474363 0.000555 -0.000042 0.001855 14 C 0.000555 5.373060 0.387643 0.397084 15 H -0.000042 0.387643 0.471786 -0.024066 16 H 0.001855 0.397084 -0.024066 0.474368 Mulliken atomic charges: 1 1 C -0.225100 2 H 0.207336 3 C -0.433337 4 H 0.218396 5 H 0.223824 6 C -0.433354 7 H 0.218403 8 H 0.223832 9 C -0.225100 10 H 0.207336 11 C -0.433354 12 H 0.218403 13 H 0.223832 14 C -0.433337 15 H 0.218396 16 H 0.223824 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017764 2 H 0.000000 3 C 0.008882 4 H 0.000000 5 H 0.000000 6 C 0.008882 7 H 0.000000 8 H 0.000000 9 C -0.017764 10 H 0.000000 11 C 0.008881 12 H 0.000000 13 H 0.000000 14 C 0.008882 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.9014 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6436 ZZ= -36.8745 XY= 0.0001 XZ= 2.0259 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4123 YY= 3.3216 ZZ= 2.0907 XY= 0.0001 XZ= 2.0259 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0012 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0006 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0003 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7215 YYYY= -308.1908 ZZZZ= -86.4995 XXXY= 0.0005 XXXZ= 13.2387 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= 2.6559 ZZZY= 0.0000 XXYY= -111.4995 XXZZ= -73.4722 YYZZ= -68.8177 XXYZ= -0.0001 YYXZ= 4.0287 ZZXY= 0.0000 N-N= 2.317571077374D+02 E-N=-1.001855009904D+03 KE= 2.312267189106D+02 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|21-Mar-2011|0||# opt=(ts,modre dundant,noeigen) freq rhf/3-21g geom=connectivity||opt freq chair part d||0,1|C,1.406323285,-0.0005906721,0.3081513485|H,1.7761941109,-0.000 773902,1.3184282283|C,0.9829904449,1.2056958805,-0.2355767329|H,1.2968 675893,2.1251707817,0.2268779385|H,0.8517628207,1.2776667287,-1.299357 8428|C,0.981999528,-1.2064359633,-0.2356809045|H,1.2951219261,-2.12623 87617,0.2266339935|H,0.8505968529,-1.2781705525,-1.2994535669|C,-1.406 3297409,0.0005299966,-0.3081693485|H,-1.7761991448,0.0006880944,-1.318 4468953|C,-0.9829556683,-1.2056764165,0.2356013934|H,-1.2967993905,-2. 1252083356,-0.2267638038|H,-0.851613129,-1.2775725291,1.2993707935|C,- 0.9820495249,1.2064560747,0.2356193449|H,-1.2952028828,2.1262006096,-0 .2267899729|H,-0.8507651665,1.2782703866,1.299404037||Version=IA32W-G0 3RevE.01|State=1-A|HF=-231.6193224|RMSD=4.145e-009|RMSF=2.951e-005|The rmal=0.|Dipole=0.,-0.000039,-0.0000002|PG=C01 [X(C6H10)]||@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 14:38:43 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; --------------------- opt freq chair part d --------------------- Redundant internal coordinates taken from checkpoint file: H:\Lab Reports\Year 3\Computational\Module 3\Chair and boat transition states\optfreq_chairts_partd.chk Charge = 0 Multiplicity = 1 C,0,1.406323285,-0.0005906721,0.3081513485 H,0,1.7761941109,-0.000773902,1.3184282283 C,0,0.9829904449,1.2056958805,-0.2355767329 H,0,1.2968675893,2.1251707817,0.2268779385 H,0,0.8517628207,1.2776667287,-1.2993578428 C,0,0.981999528,-1.2064359633,-0.2356809045 H,0,1.2951219261,-2.1262387617,0.2266339935 H,0,0.8505968529,-1.2781705525,-1.2994535669 C,0,-1.4063297409,0.0005299966,-0.3081693485 H,0,-1.7761991448,0.0006880944,-1.3184468953 C,0,-0.9829556683,-1.2056764165,0.2356013934 H,0,-1.2967993905,-2.1252083356,-0.2267638038 H,0,-0.851613129,-1.2775725291,1.2993707935 C,0,-0.9820495249,1.2064560747,0.2356193449 H,0,-1.2952028828,2.1262006096,-0.2267899729 H,0,-0.8507651665,1.2782703866,1.299404037 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.677 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.777 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.677 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.7771 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.677 calculate D2E/DX2 analytically ! ! R11 R(3,14) 2.0207 calculate D2E/DX2 analytically ! ! R12 R(3,15) 2.4571 calculate D2E/DX2 analytically ! ! R13 R(3,16) 2.3925 calculate D2E/DX2 analytically ! ! R14 R(4,14) 2.4571 calculate D2E/DX2 analytically ! ! R15 R(5,9) 2.7771 calculate D2E/DX2 analytically ! ! R16 R(5,14) 2.3925 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(6,9) 2.677 calculate D2E/DX2 analytically ! ! R20 R(6,11) 2.0207 calculate D2E/DX2 analytically ! ! R21 R(6,12) 2.4571 calculate D2E/DX2 analytically ! ! R22 R(6,13) 2.3924 calculate D2E/DX2 analytically ! ! R23 R(7,11) 2.4571 calculate D2E/DX2 analytically ! ! R24 R(8,9) 2.7769 calculate D2E/DX2 analytically ! ! R25 R(8,11) 2.3924 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R28 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R29 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R30 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R32 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1927 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1949 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4917 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0049 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8793 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.827 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 119.0069 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 118.88 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8268 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 118.1948 calculate D2E/DX2 analytically ! ! A11 A(10,9,14) 118.1927 calculate D2E/DX2 analytically ! ! A12 A(11,9,14) 120.4918 calculate D2E/DX2 analytically ! ! A13 A(9,11,12) 119.0069 calculate D2E/DX2 analytically ! ! A14 A(9,11,13) 118.8802 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 113.8268 calculate D2E/DX2 analytically ! ! A16 A(9,14,15) 119.0049 calculate D2E/DX2 analytically ! ! A17 A(9,14,16) 118.8793 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.827 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.07 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5098 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 177.7467 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -35.8135 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -18.0727 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -164.5174 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -177.7489 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 35.8064 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,12) -18.0725 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,13) -164.5172 calculate D2E/DX2 analytically ! ! D11 D(14,9,11,12) -177.7487 calculate D2E/DX2 analytically ! ! D12 D(14,9,11,13) 35.8066 calculate D2E/DX2 analytically ! ! D13 D(10,9,14,15) 18.07 calculate D2E/DX2 analytically ! ! D14 D(10,9,14,16) 164.5099 calculate D2E/DX2 analytically ! ! D15 D(11,9,14,15) 177.7466 calculate D2E/DX2 analytically ! ! D16 D(11,9,14,16) -35.8134 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406323 -0.000591 0.308151 2 1 0 1.776194 -0.000774 1.318428 3 6 0 0.982990 1.205696 -0.235577 4 1 0 1.296868 2.125171 0.226878 5 1 0 0.851763 1.277667 -1.299358 6 6 0 0.982000 -1.206436 -0.235681 7 1 0 1.295122 -2.126239 0.226634 8 1 0 0.850597 -1.278171 -1.299454 9 6 0 -1.406330 0.000530 -0.308169 10 1 0 -1.776199 0.000688 -1.318447 11 6 0 -0.982956 -1.205676 0.235601 12 1 0 -1.296799 -2.125208 -0.226764 13 1 0 -0.851613 -1.277573 1.299371 14 6 0 -0.982050 1.206456 0.235619 15 1 0 -1.295203 2.126201 -0.226790 16 1 0 -0.850765 1.278270 1.299404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389237 2.121243 0.000000 4 H 2.130129 2.437391 1.076019 0.000000 5 H 2.127338 3.056434 1.074258 1.801604 0.000000 6 C 1.389197 2.121231 2.412132 3.378270 2.705390 7 H 2.130115 2.437426 3.378291 4.251410 3.756566 8 H 2.127307 3.056432 2.705357 3.756538 2.555838 9 C 2.879387 3.574112 2.677040 3.479605 2.777141 10 H 3.574111 4.424094 3.199653 4.042919 2.921853 11 C 2.676966 3.199564 3.146692 4.036361 3.448084 12 H 3.479512 4.042787 4.036390 4.999862 4.164893 13 H 2.776954 2.921635 3.447964 4.164718 4.022950 14 C 2.677041 3.199654 2.020745 2.457148 2.392508 15 H 3.479604 4.042920 2.457147 2.631472 2.545560 16 H 2.777142 2.921854 2.392508 2.545561 3.106793 6 7 8 9 10 6 C 0.000000 7 H 1.076019 0.000000 8 H 1.074255 1.801601 0.000000 9 C 2.676964 3.479512 2.776947 0.000000 10 H 3.199561 4.042784 2.921626 1.075855 0.000000 11 C 2.020682 2.457062 2.392397 1.389196 2.121230 12 H 2.457061 2.631279 2.545476 2.130114 2.437423 13 H 2.392400 2.545480 3.106671 2.127309 3.056432 14 C 3.146690 4.036390 3.447958 1.389236 2.121243 15 H 4.036359 4.999862 4.164710 2.130128 2.437391 16 H 3.448083 4.164895 4.022945 2.127337 3.056434 11 12 13 14 15 11 C 0.000000 12 H 1.076020 0.000000 13 H 1.074256 1.801600 0.000000 14 C 2.412133 3.378291 2.705361 0.000000 15 H 3.378270 4.251409 3.756542 1.076019 0.000000 16 H 2.705391 3.756568 2.555843 1.074258 1.801604 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412659 -0.000041 0.277694 2 1 0 1.804278 -0.000056 1.279741 3 6 0 0.977209 1.206070 -0.256778 4 1 0 1.300654 2.125677 0.198769 5 1 0 0.822993 1.277963 -1.317476 6 6 0 0.977144 -1.206062 -0.256820 7 1 0 1.300539 -2.125733 0.198635 8 1 0 0.822809 -1.277874 -1.317503 9 6 0 -1.412658 -0.000016 -0.277693 10 1 0 -1.804276 -0.000025 -1.279741 11 6 0 -0.977166 -1.206046 0.256820 12 1 0 -1.300576 -2.125710 -0.198638 13 1 0 -0.822836 -1.277865 1.317504 14 6 0 -0.977188 1.206087 0.256778 15 1 0 -1.300616 2.125699 -0.198770 16 1 0 -0.822970 1.277978 1.317476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911929 4.0329297 2.4715659 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7571077374 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: H:\Lab Reports\Year 3\Computational\Module 3\Chair and boat transition states\op tfreq_chairts_partd.chk 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322390 A.U. after 1 cycles Convg = 0.1180D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 1.12D-15 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.30D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09163 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26120 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62748 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00052 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303675 0.407697 0.438440 -0.044494 -0.049728 0.438441 2 H 0.407697 0.468710 -0.042371 -0.002378 0.002273 -0.042372 3 C 0.438440 -0.042371 5.373060 0.387643 0.397084 -0.112913 4 H -0.044494 -0.002378 0.387643 0.471786 -0.024066 0.003388 5 H -0.049728 0.002273 0.397084 -0.024066 0.474368 0.000555 6 C 0.438441 -0.042372 -0.112913 0.003388 0.000555 5.373130 7 H -0.044493 -0.002378 0.003388 -0.000062 -0.000042 0.387645 8 H -0.049729 0.002274 0.000555 -0.000042 0.001855 0.397088 9 C -0.052595 0.000010 -0.055756 0.001082 -0.006379 -0.055771 10 H 0.000010 0.000004 0.000217 -0.000016 0.000397 0.000216 11 C -0.055770 0.000216 -0.018473 0.000187 0.000461 0.093322 12 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010561 13 H -0.006382 0.000398 0.000461 -0.000011 -0.000005 -0.020989 14 C -0.055756 0.000217 0.093357 -0.010558 -0.020982 -0.018473 15 H 0.001082 -0.000016 -0.010558 -0.000292 -0.000562 0.000187 16 H -0.006379 0.000397 -0.020982 -0.000562 0.000958 0.000461 7 8 9 10 11 12 1 C -0.044493 -0.049729 -0.052595 0.000010 -0.055770 0.001082 2 H -0.002378 0.002274 0.000010 0.000004 0.000216 -0.000016 3 C 0.003388 0.000555 -0.055756 0.000217 -0.018473 0.000187 4 H -0.000062 -0.000042 0.001082 -0.000016 0.000187 0.000000 5 H -0.000042 0.001855 -0.006379 0.000397 0.000461 -0.000011 6 C 0.387645 0.397088 -0.055771 0.000216 0.093322 -0.010561 7 H 0.471776 -0.024064 0.001082 -0.000016 -0.010561 -0.000292 8 H -0.024064 0.474363 -0.006382 0.000398 -0.020989 -0.000563 9 C 0.001082 -0.006382 5.303676 0.407697 0.438441 -0.044493 10 H -0.000016 0.000398 0.407697 0.468710 -0.042372 -0.002378 11 C -0.010561 -0.020989 0.438441 -0.042372 5.373129 0.387645 12 H -0.000292 -0.000563 -0.044493 -0.002378 0.387645 0.471777 13 H -0.000563 0.000958 -0.049729 0.002274 0.397088 -0.024064 14 C 0.000187 0.000461 0.438440 -0.042371 -0.112912 0.003388 15 H 0.000000 -0.000011 -0.044494 -0.002378 0.003388 -0.000062 16 H -0.000011 -0.000005 -0.049728 0.002274 0.000555 -0.000042 13 14 15 16 1 C -0.006382 -0.055756 0.001082 -0.006379 2 H 0.000398 0.000217 -0.000016 0.000397 3 C 0.000461 0.093357 -0.010558 -0.020982 4 H -0.000011 -0.010558 -0.000292 -0.000562 5 H -0.000005 -0.020982 -0.000562 0.000958 6 C -0.020989 -0.018473 0.000187 0.000461 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000958 0.000461 -0.000011 -0.000005 9 C -0.049729 0.438440 -0.044494 -0.049728 10 H 0.002274 -0.042371 -0.002378 0.002274 11 C 0.397088 -0.112912 0.003388 0.000555 12 H -0.024064 0.003388 -0.000062 -0.000042 13 H 0.474363 0.000555 -0.000042 0.001855 14 C 0.000555 5.373060 0.387643 0.397084 15 H -0.000042 0.387643 0.471786 -0.024066 16 H 0.001855 0.397084 -0.024066 0.474368 Mulliken atomic charges: 1 1 C -0.225100 2 H 0.207336 3 C -0.433337 4 H 0.218396 5 H 0.223824 6 C -0.433354 7 H 0.218403 8 H 0.223832 9 C -0.225100 10 H 0.207336 11 C -0.433354 12 H 0.218403 13 H 0.223832 14 C -0.433337 15 H 0.218396 16 H 0.223824 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017764 2 H 0.000000 3 C 0.008882 4 H 0.000000 5 H 0.000000 6 C 0.008882 7 H 0.000000 8 H 0.000000 9 C -0.017764 10 H 0.000000 11 C 0.008881 12 H 0.000000 13 H 0.000000 14 C 0.008882 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.212338 2 H 0.027470 3 C 0.084159 4 H 0.017967 5 H -0.009693 6 C 0.084145 7 H 0.017978 8 H -0.009687 9 C -0.212338 10 H 0.027470 11 C 0.084145 12 H 0.017978 13 H -0.009687 14 C 0.084159 15 H 0.017967 16 H -0.009693 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.184868 2 H 0.000000 3 C 0.092432 4 H 0.000000 5 H 0.000000 6 C 0.092436 7 H 0.000000 8 H 0.000000 9 C -0.184868 10 H 0.000000 11 C 0.092436 12 H 0.000000 13 H 0.000000 14 C 0.092432 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9014 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6436 ZZ= -36.8745 XY= 0.0001 XZ= 2.0259 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4123 YY= 3.3216 ZZ= 2.0907 XY= 0.0001 XZ= 2.0259 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0012 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0006 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0003 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7215 YYYY= -308.1908 ZZZZ= -86.4995 XXXY= 0.0005 XXXZ= 13.2387 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= 2.6559 ZZZY= 0.0000 XXYY= -111.4995 XXZZ= -73.4722 YYZZ= -68.8177 XXYZ= -0.0001 YYXZ= 4.0287 ZZXY= 0.0000 N-N= 2.317571077374D+02 E-N=-1.001855010423D+03 KE= 2.312267190721D+02 Exact polarizability: 64.161 0.000 70.940 5.797 0.000 49.768 Approx polarizability: 63.867 0.000 69.192 7.395 0.000 45.881 Full mass-weighted force constant matrix: Low frequencies --- -817.7587 -4.0833 -2.8507 0.0011 0.0012 0.0012 Low frequencies --- 5.8157 209.5277 395.8807 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0398679 2.5556443 0.4524091 Diagonal vibrational hyperpolarizability: 0.0000339 0.0074931 0.0000105 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.7587 209.5277 395.8807 Red. masses -- 9.8866 2.2194 6.7644 Frc consts -- 3.8954 0.0574 0.6246 IR Inten -- 5.8465 1.5766 0.0000 Raman Activ -- 0.0000 0.0000 16.9381 Depolar (P) -- 0.2591 0.7450 0.3828 Depolar (U) -- 0.4115 0.8539 0.5536 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 2 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 3 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 4 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 5 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 10 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 11 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 12 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 13 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 14 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 15 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 16 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.1690 422.1399 497.2007 Red. masses -- 4.3762 1.9983 1.8041 Frc consts -- 0.4530 0.2098 0.2628 IR Inten -- 0.0000 6.3690 0.0000 Raman Activ -- 17.2310 0.0000 3.8806 Depolar (P) -- 0.7500 0.7500 0.5429 Depolar (U) -- 0.8571 0.8571 0.7037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 5 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 11 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 13 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 14 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.1344 574.6891 876.2678 Red. masses -- 1.5780 2.6379 1.6027 Frc consts -- 0.2593 0.5133 0.7251 IR Inten -- 1.2872 0.0000 171.5915 Raman Activ -- 0.0000 36.1902 0.0000 Depolar (P) -- 0.7497 0.7495 0.7226 Depolar (U) -- 0.8569 0.8568 0.8390 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 3 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 4 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 5 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 6 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 9 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 11 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 12 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 13 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 14 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 15 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 16 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.7709 905.3114 909.7459 Red. masses -- 1.3912 1.1815 1.1447 Frc consts -- 0.6301 0.5705 0.5582 IR Inten -- 0.0001 30.1385 0.0000 Raman Activ -- 9.7584 0.0000 0.7396 Depolar (P) -- 0.7221 0.5191 0.7500 Depolar (U) -- 0.8386 0.6835 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 2 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 3 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 4 1 0.31 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.25 5 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 6 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 7 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 0.21 -0.11 -0.25 8 1 -0.14 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 9 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 10 1 -0.42 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 12 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 0.21 0.11 -0.25 13 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 14 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 15 1 -0.31 0.02 0.16 0.42 0.02 -0.17 -0.21 0.11 0.25 16 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1939 1087.3477 1097.2642 Red. masses -- 1.2971 1.9458 1.2728 Frc consts -- 0.7938 1.3554 0.9029 IR Inten -- 3.5004 0.0000 38.4792 Raman Activ -- 0.0000 36.3428 0.0000 Depolar (P) -- 0.2168 0.1283 0.7402 Depolar (U) -- 0.3564 0.2275 0.8507 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 -0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 3 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 4 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 5 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 6 6 0.00 0.01 -0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 7 1 -0.02 0.15 0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 8 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 9 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 -0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 11 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 12 1 0.02 0.15 -0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 13 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 14 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 15 1 -0.02 0.15 0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 16 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.5124 1135.4939 1137.3096 Red. masses -- 1.0524 1.7027 1.0261 Frc consts -- 0.7606 1.2935 0.7820 IR Inten -- 0.0001 4.2563 2.7711 Raman Activ -- 3.5533 0.0000 0.0000 Depolar (P) -- 0.7500 0.7499 0.0964 Depolar (U) -- 0.8571 0.8571 0.1759 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 3 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 4 1 0.26 -0.16 0.10 -0.31 0.26 -0.10 0.24 -0.12 0.06 5 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 6 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 7 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.10 -0.24 -0.12 -0.06 8 1 0.23 0.25 -0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 9 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 11 6 0.01 0.01 0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 12 1 -0.26 0.16 -0.10 -0.31 0.26 -0.10 0.24 -0.12 0.06 13 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 14 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 15 1 0.26 0.16 0.10 -0.31 -0.26 -0.10 -0.24 -0.12 -0.06 16 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 19 20 21 A A A Frequencies -- 1165.0241 1221.9495 1247.3394 Red. masses -- 1.2572 1.1709 1.2331 Frc consts -- 1.0054 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9490 12.5542 7.7241 Depolar (P) -- 0.6640 0.0857 0.7500 Depolar (U) -- 0.7981 0.1579 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 2 1 0.19 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 3 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 5 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 6 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 7 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 8 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 10 1 -0.19 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 12 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 13 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 14 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 15 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 16 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1058 1367.9028 1391.6117 Red. masses -- 1.3423 1.4593 1.8722 Frc consts -- 1.2698 1.6088 2.1362 IR Inten -- 6.2078 2.9317 0.0000 Raman Activ -- 0.0000 0.0000 23.8774 Depolar (P) -- 0.7500 0.3190 0.2105 Depolar (U) -- 0.8571 0.4837 0.3478 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 6 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 12 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 13 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 14 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.9089 1414.4684 1575.2748 Red. masses -- 1.3652 1.9617 1.4006 Frc consts -- 1.6035 2.3124 2.0478 IR Inten -- 0.0001 1.1763 4.9144 Raman Activ -- 26.1130 0.0028 0.0000 Depolar (P) -- 0.7500 0.7500 0.1981 Depolar (U) -- 0.8571 0.8571 0.3306 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 4 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 7 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 12 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 13 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 15 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9770 1677.7413 1679.4861 Red. masses -- 1.2439 1.4327 1.2234 Frc consts -- 1.8902 2.3760 2.0331 IR Inten -- 0.0000 0.1986 11.5099 Raman Activ -- 18.3176 0.0004 0.0000 Depolar (P) -- 0.7500 0.7496 0.7491 Depolar (U) -- 0.8571 0.8569 0.8565 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 3 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 4 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 5 1 0.08 0.26 0.02 0.11 0.34 0.03 0.07 0.33 0.05 6 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 7 1 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 8 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 12 1 0.07 -0.19 0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 13 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 0.07 0.33 0.05 14 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 15 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 16 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.7306 1732.1130 3298.9789 Red. masses -- 1.2188 2.5188 1.0604 Frc consts -- 2.0284 4.4524 6.7995 IR Inten -- 0.0000 0.0000 18.9853 Raman Activ -- 18.7556 3.3454 0.0028 Depolar (P) -- 0.7470 0.7500 0.7493 Depolar (U) -- 0.8552 0.8571 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 2 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 3 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 4 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.11 0.32 0.17 5 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.26 6 6 -0.01 -0.06 -0.03 0.02 0.12 0.03 0.00 0.03 0.01 7 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.11 -0.32 0.16 8 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.25 9 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 11 6 0.01 -0.06 0.03 0.02 -0.12 0.03 0.00 -0.03 0.01 12 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.11 0.32 0.16 13 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.04 0.01 -0.25 14 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 15 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.11 -0.32 0.17 16 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.26 34 35 36 A A A Frequencies -- 3299.4457 3303.8068 3305.8168 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7916 6.8380 6.8064 IR Inten -- 0.0011 0.0002 42.2003 Raman Activ -- 48.7034 150.1016 0.0005 Depolar (P) -- 0.7500 0.2655 0.4768 Depolar (U) -- 0.8571 0.4196 0.6457 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 4 1 0.11 0.32 0.17 -0.10 -0.30 -0.15 -0.11 -0.31 -0.16 5 1 -0.05 0.01 -0.32 0.04 -0.01 0.23 0.06 -0.02 0.33 6 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 7 1 -0.11 0.32 -0.17 -0.10 0.29 -0.15 0.11 -0.31 0.16 8 1 0.05 0.01 0.32 0.04 0.01 0.23 -0.06 -0.02 -0.33 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 12 1 -0.11 -0.32 -0.17 0.10 0.29 0.15 -0.11 -0.31 -0.16 13 1 0.05 -0.01 0.32 -0.04 0.01 -0.23 0.06 -0.02 0.33 14 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.11 -0.32 0.17 0.10 -0.30 0.15 0.11 -0.31 0.16 16 1 -0.05 -0.01 -0.32 -0.04 -0.01 -0.23 -0.06 -0.02 -0.33 37 38 39 A A A Frequencies -- 3316.8161 3319.3768 3372.3033 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0508 7.0354 7.4685 IR Inten -- 26.5559 0.0000 6.2263 Raman Activ -- 0.0000 319.1525 0.0001 Depolar (P) -- 0.2107 0.1424 0.5539 Depolar (U) -- 0.3481 0.2493 0.7129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 4 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 5 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 0.06 -0.03 0.36 6 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 7 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 8 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 -0.06 -0.03 -0.36 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 12 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 13 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 0.06 -0.03 0.36 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 16 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3377.9445 3378.2956 3382.8271 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4930 7.4880 7.4986 IR Inten -- 0.0000 0.0000 43.3180 Raman Activ -- 124.6611 93.1525 0.0001 Depolar (P) -- 0.6440 0.7500 0.7447 Depolar (U) -- 0.7835 0.8571 0.8537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 1 0.09 0.28 0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 5 1 0.06 -0.03 0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.36 6 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 7 1 0.09 -0.28 0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 8 1 0.06 0.03 0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 12 1 -0.09 -0.28 -0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 13 1 -0.06 0.03 -0.35 0.06 -0.03 0.37 -0.06 0.03 -0.36 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.09 0.28 -0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 16 1 -0.06 -0.03 -0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 393.08764 447.50128 730.20153 X 0.99990 0.00001 0.01382 Y -0.00001 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22034 0.19355 0.11862 Rotational constants (GHZ): 4.59119 4.03293 2.47157 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.3 (Joules/Mol) 95.77159 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.46 569.58 603.09 607.36 715.36 (Kelvin) 759.87 826.85 1260.75 1261.48 1302.54 1308.92 1466.39 1564.45 1578.72 1593.46 1633.72 1636.33 1676.21 1758.11 1794.64 1823.08 1968.10 2002.22 2031.42 2035.10 2266.47 2310.64 2413.89 2416.40 2418.19 2492.12 4746.49 4747.16 4753.44 4756.33 4772.15 4775.84 4851.99 4860.10 4860.61 4867.13 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.847 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.886 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814360D-57 -57.089183 -131.452703 Total V=0 0.129360D+14 13.111801 30.191037 Vib (Bot) 0.217175D-69 -69.663190 -160.405424 Vib (Bot) 1 0.948103D+00 -0.023145 -0.053292 Vib (Bot) 2 0.451581D+00 -0.345265 -0.795001 Vib (Bot) 3 0.419165D+00 -0.377615 -0.869491 Vib (Bot) 4 0.415270D+00 -0.381670 -0.878827 Vib (Bot) 5 0.331377D+00 -0.479677 -1.104498 Vib (Bot) 6 0.303345D+00 -0.518064 -1.192886 Vib (Bot) 7 0.266565D+00 -0.574197 -1.322138 Vib (V=0) 0.344980D+01 0.537794 1.238316 Vib (V=0) 1 0.157187D+01 0.196416 0.452264 Vib (V=0) 2 0.117374D+01 0.069572 0.160195 Vib (V=0) 3 0.115246D+01 0.061624 0.141895 Vib (V=0) 4 0.114996D+01 0.060683 0.139728 Vib (V=0) 5 0.109984D+01 0.041330 0.095167 Vib (V=0) 6 0.108482D+01 0.035359 0.081417 Vib (V=0) 7 0.106662D+01 0.028009 0.064494 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128295D+06 5.108210 11.762087 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054166 0.000026605 0.000002126 2 1 0.000004190 -0.000001850 -0.000007539 3 6 -0.000018355 0.000064993 0.000030908 4 1 0.000006699 -0.000010818 -0.000030967 5 1 0.000002576 0.000000141 0.000018360 6 6 -0.000015935 -0.000090467 0.000015790 7 1 0.000008277 0.000012102 -0.000030218 8 1 0.000009154 -0.000000782 0.000015775 9 6 0.000053848 0.000026682 -0.000002358 10 1 -0.000004155 -0.000001761 0.000007596 11 6 0.000015950 -0.000090987 -0.000015688 12 1 -0.000008301 0.000012231 0.000030307 13 1 -0.000008954 -0.000000508 -0.000015935 14 6 0.000018581 0.000065107 -0.000030852 15 1 -0.000006771 -0.000010870 0.000031057 16 1 -0.000002637 0.000000183 -0.000018363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090987 RMS 0.000029513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064281 RMS 0.000022920 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04725 0.00876 0.01064 0.01342 0.01373 Eigenvalues --- 0.01683 0.02141 0.02461 0.02620 0.03175 Eigenvalues --- 0.03309 0.03568 0.04129 0.04641 0.04709 Eigenvalues --- 0.05280 0.08262 0.11808 0.12126 0.12430 Eigenvalues --- 0.12505 0.12597 0.13009 0.13502 0.15931 Eigenvalues --- 0.16007 0.18257 0.22095 0.31875 0.35356 Eigenvalues --- 0.35762 0.36306 0.36449 0.37510 0.38643 Eigenvalues --- 0.39097 0.39277 0.39702 0.40338 0.48200 Eigenvalues --- 0.50265 0.513031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 -0.13946 0.13943 -0.13745 0.05201 R6 R7 R8 R9 R10 1 0.13743 -0.05202 -0.01564 -0.01127 0.13743 R11 R12 R13 R14 R15 1 0.37805 0.19670 0.09501 0.19670 -0.05202 R16 R17 R18 R19 R20 1 0.09501 0.01564 0.01126 -0.13745 -0.37804 R21 R22 R23 R24 R25 1 -0.19668 -0.09498 -0.19668 0.05201 -0.09498 R26 R27 R28 R29 R30 1 0.00000 0.13943 -0.13945 0.01564 0.01126 R31 R32 A1 A2 A3 1 -0.01564 -0.01127 0.02053 -0.02054 0.00000 A4 A5 A6 A7 A8 1 0.06342 0.06773 0.01759 -0.06342 -0.06772 A9 A10 A11 A12 A13 1 -0.01758 -0.02054 0.02053 0.00000 -0.06342 A14 A15 A16 A17 A18 1 -0.06772 -0.01758 0.06342 0.06773 0.01759 D1 D2 D3 D4 D5 1 -0.16214 0.11639 -0.16622 0.11230 -0.16216 D6 D7 D8 D9 D10 1 0.11637 -0.16623 0.11230 -0.16216 0.11638 D11 D12 D13 D14 D15 1 -0.16623 0.11230 -0.16214 0.11639 -0.16622 D16 1 0.11230 Angle between quadratic step and forces= 61.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016795 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R2 2.62528 0.00004 0.00000 0.00006 0.00006 2.62534 R3 2.62520 0.00006 0.00000 0.00014 0.00014 2.62534 R4 5.05873 -0.00001 0.00000 -0.00039 -0.00039 5.05834 R5 5.24768 0.00001 0.00000 -0.00015 -0.00015 5.24753 R6 5.05887 -0.00002 0.00000 -0.00053 -0.00053 5.05834 R7 5.24804 0.00001 0.00000 -0.00051 -0.00051 5.24753 R8 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R9 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R10 5.05887 -0.00002 0.00000 -0.00053 -0.00053 5.05834 R11 3.81865 -0.00002 0.00000 -0.00059 -0.00059 3.81806 R12 4.64333 0.00000 0.00000 -0.00003 -0.00003 4.64331 R13 4.52118 -0.00001 0.00000 -0.00048 -0.00048 4.52070 R14 4.64334 0.00000 0.00000 -0.00003 -0.00003 4.64331 R15 5.24804 0.00001 0.00000 -0.00051 -0.00051 5.24753 R16 4.52118 -0.00001 0.00000 -0.00048 -0.00048 4.52070 R17 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R18 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R19 5.05873 -0.00001 0.00000 -0.00039 -0.00039 5.05834 R20 3.81854 -0.00002 0.00000 -0.00047 -0.00047 3.81806 R21 4.64317 0.00000 0.00000 0.00014 0.00014 4.64331 R22 4.52098 -0.00001 0.00000 -0.00028 -0.00028 4.52070 R23 4.64317 0.00000 0.00000 0.00014 0.00014 4.64331 R24 5.24767 0.00001 0.00000 -0.00014 -0.00014 5.24753 R25 4.52098 -0.00001 0.00000 -0.00028 -0.00028 4.52070 R26 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R27 2.62520 0.00006 0.00000 0.00014 0.00014 2.62534 R28 2.62528 0.00004 0.00000 0.00006 0.00006 2.62534 R29 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R30 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R31 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R32 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 A1 2.06285 -0.00002 0.00000 -0.00002 -0.00002 2.06283 A2 2.06289 -0.00003 0.00000 -0.00006 -0.00006 2.06283 A3 2.10298 0.00006 0.00000 0.00017 0.00017 2.10314 A4 2.07703 0.00002 0.00000 0.00005 0.00005 2.07707 A5 2.07484 -0.00002 0.00000 -0.00009 -0.00009 2.07474 A6 1.98666 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A7 2.07706 0.00002 0.00000 0.00001 0.00001 2.07707 A8 2.07485 -0.00002 0.00000 -0.00010 -0.00010 2.07474 A9 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A10 2.06289 -0.00003 0.00000 -0.00006 -0.00006 2.06283 A11 2.06285 -0.00002 0.00000 -0.00002 -0.00002 2.06283 A12 2.10298 0.00006 0.00000 0.00016 0.00016 2.10314 A13 2.07706 0.00002 0.00000 0.00001 0.00001 2.07707 A14 2.07485 -0.00002 0.00000 -0.00011 -0.00011 2.07474 A15 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A16 2.07703 0.00002 0.00000 0.00005 0.00005 2.07707 A17 2.07484 -0.00002 0.00000 -0.00009 -0.00009 2.07474 A18 1.98666 -0.00001 0.00000 -0.00014 -0.00014 1.98651 D1 0.31538 0.00000 0.00000 0.00018 0.00018 0.31556 D2 2.87124 -0.00001 0.00000 -0.00020 -0.00020 2.87103 D3 3.10226 0.00003 0.00000 0.00042 0.00042 3.10268 D4 -0.62506 0.00001 0.00000 0.00003 0.00003 -0.62503 D5 -0.31543 0.00000 0.00000 -0.00014 -0.00014 -0.31556 D6 -2.87137 0.00001 0.00000 0.00034 0.00034 -2.87103 D7 -3.10230 -0.00003 0.00000 -0.00038 -0.00038 -3.10268 D8 0.62494 -0.00002 0.00000 0.00009 0.00009 0.62503 D9 -0.31542 0.00000 0.00000 -0.00014 -0.00014 -0.31556 D10 -2.87137 0.00001 0.00000 0.00033 0.00033 -2.87103 D11 -3.10230 -0.00003 0.00000 -0.00038 -0.00038 -3.10268 D12 0.62494 -0.00002 0.00000 0.00009 0.00009 0.62503 D13 0.31538 0.00000 0.00000 0.00018 0.00018 0.31556 D14 2.87124 -0.00001 0.00000 -0.00021 -0.00021 2.87103 D15 3.10226 0.00003 0.00000 0.00042 0.00042 3.10268 D16 -0.62506 0.00001 0.00000 0.00003 0.00003 -0.62503 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000404 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-8.736010D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(1,11) 2.677 -DE/DX = 0.0 ! ! R5 R(1,13) 2.777 -DE/DX = 0.0 ! ! R6 R(1,14) 2.677 -DE/DX = 0.0 ! ! R7 R(1,16) 2.7771 -DE/DX = 0.0 ! ! R8 R(3,4) 1.076 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R10 R(3,9) 2.677 -DE/DX = 0.0 ! ! R11 R(3,14) 2.0207 -DE/DX = 0.0 ! ! R12 R(3,15) 2.4571 -DE/DX = 0.0 ! ! R13 R(3,16) 2.3925 -DE/DX = 0.0 ! ! R14 R(4,14) 2.4571 -DE/DX = 0.0 ! ! R15 R(5,9) 2.7771 -DE/DX = 0.0 ! ! R16 R(5,14) 2.3925 -DE/DX = 0.0 ! ! R17 R(6,7) 1.076 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R19 R(6,9) 2.677 -DE/DX = 0.0 ! ! R20 R(6,11) 2.0207 -DE/DX = 0.0 ! ! R21 R(6,12) 2.4571 -DE/DX = 0.0 ! ! R22 R(6,13) 2.3924 -DE/DX = 0.0 ! ! R23 R(7,11) 2.4571 -DE/DX = 0.0 ! ! R24 R(8,9) 2.7769 -DE/DX = 0.0 ! ! R25 R(8,11) 2.3924 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R27 R(9,11) 1.3892 -DE/DX = 0.0001 ! ! R28 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R29 R(11,12) 1.076 -DE/DX = 0.0 ! ! R30 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R31 R(14,15) 1.076 -DE/DX = 0.0 ! ! R32 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1927 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1949 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4917 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 119.0049 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8793 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.827 -DE/DX = 0.0 ! ! A7 A(1,6,7) 119.0069 -DE/DX = 0.0 ! ! A8 A(1,6,8) 118.88 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8268 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1948 -DE/DX = 0.0 ! ! A11 A(10,9,14) 118.1927 -DE/DX = 0.0 ! ! A12 A(11,9,14) 120.4918 -DE/DX = 0.0001 ! ! A13 A(9,11,12) 119.0069 -DE/DX = 0.0 ! ! A14 A(9,11,13) 118.8802 -DE/DX = 0.0 ! ! A15 A(12,11,13) 113.8268 -DE/DX = 0.0 ! ! A16 A(9,14,15) 119.0049 -DE/DX = 0.0 ! ! A17 A(9,14,16) 118.8793 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.827 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.07 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5098 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.7467 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.8135 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -18.0727 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -164.5174 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -177.7489 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 35.8064 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) -18.0725 -DE/DX = 0.0 ! ! D10 D(10,9,11,13) -164.5172 -DE/DX = 0.0 ! ! D11 D(14,9,11,12) -177.7487 -DE/DX = 0.0 ! ! D12 D(14,9,11,13) 35.8066 -DE/DX = 0.0 ! ! D13 D(10,9,14,15) 18.07 -DE/DX = 0.0 ! ! D14 D(10,9,14,16) 164.5099 -DE/DX = 0.0 ! ! D15 D(11,9,14,15) 177.7466 -DE/DX = 0.0 ! ! D16 D(11,9,14,16) -35.8134 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|21-Mar-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||opt freq chair part d| |0,1|C,1.406323285,-0.0005906721,0.3081513485|H,1.7761941109,-0.000773 902,1.3184282283|C,0.9829904449,1.2056958805,-0.2355767329|H,1.2968675 893,2.1251707817,0.2268779385|H,0.8517628207,1.2776667287,-1.299357842 8|C,0.981999528,-1.2064359633,-0.2356809045|H,1.2951219261,-2.12623876 17,0.2266339935|H,0.8505968529,-1.2781705525,-1.2994535669|C,-1.406329 7409,0.0005299966,-0.3081693485|H,-1.7761991448,0.0006880944,-1.318446 8953|C,-0.9829556683,-1.2056764165,0.2356013934|H,-1.2967993905,-2.125 2083356,-0.2267638038|H,-0.851613129,-1.2775725291,1.2993707935|C,-0.9 820495249,1.2064560747,0.2356193449|H,-1.2952028828,2.1262006096,-0.22 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Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 14:39:01 2011.