Entering Link 1 = C:\G03W\l1.exe PID= 1476. 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 10-Feb-2011 ****************************************** %chk=D:\Computational Lab\Mod 3\Optimisation of TS\Chair_TS_Redundant_Coordinate _Released_2.chk --------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/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=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=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=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=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; ---------------------------------------- Chair_TS_Redundant_Coordinate_Released_2 ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.44022 -0.00021 -0.30494 H -1.80337 -0.00038 -1.31777 C -1.07061 1.20778 0.25361 H -1.35838 2.1289 -0.21836 H -0.89591 1.27501 1.31005 C -1.07009 -1.20813 0.25381 H -0.89464 -1.27473 1.31019 H -1.35775 -2.12942 -0.21773 C 1.44039 0.00025 0.30492 H 1.80362 0.00006 1.31774 C 1.07013 1.20803 -0.25355 H 1.35794 2.12946 0.21787 H 0.89466 1.27467 -1.30993 C 1.07053 -1.20771 -0.25384 H 0.89505 -1.27463 -1.31018 H 1.35799 -2.12896 0.21805 The following ModRedundant input section has been read: B 6 14 D B 3 11 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) 1.3812 estimate D2E/DX2 ! ! R3 R(1,6) 1.3814 estimate D2E/DX2 ! ! R4 R(1,11) 2.7865 estimate D2E/DX2 ! ! R5 R(1,13) 2.8438 estimate D2E/DX2 ! ! R6 R(1,14) 2.7865 estimate D2E/DX2 ! ! R7 R(1,15) 2.844 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) 2.7867 estimate D2E/DX2 ! ! R11 R(3,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R12 R(3,12) 2.5978 estimate D2E/DX2 ! ! R13 R(3,13) 2.5123 estimate D2E/DX2 ! ! R14 R(4,11) 2.5975 estimate D2E/DX2 ! ! R15 R(5,9) 2.8449 estimate D2E/DX2 ! ! R16 R(5,11) 2.5129 estimate D2E/DX2 ! ! R17 R(6,7) 1.0729 estimate D2E/DX2 ! ! R18 R(6,8) 1.0742 estimate D2E/DX2 ! ! R19 R(6,9) 2.7866 estimate D2E/DX2 ! ! R20 R(6,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(6,15) 2.5124 estimate D2E/DX2 ! ! R22 R(6,16) 2.5971 estimate D2E/DX2 ! ! R23 R(7,9) 2.844 estimate D2E/DX2 ! ! R24 R(7,14) 2.5125 estimate D2E/DX2 ! ! R25 R(8,14) 2.5976 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) 1.3814 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) 1.0729 estimate D2E/DX2 ! ! R32 R(14,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.106 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1019 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.97 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0366 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.7726 estimate D2E/DX2 ! ! A6 A(4,3,5) 114.9917 estimate D2E/DX2 ! ! A7 A(1,6,7) 119.7582 estimate D2E/DX2 ! ! A8 A(1,6,8) 120.0432 estimate D2E/DX2 ! ! A9 A(7,6,8) 115.0086 estimate D2E/DX2 ! ! A10 A(10,9,11) 118.1159 estimate D2E/DX2 ! ! A11 A(10,9,14) 118.0982 estimate D2E/DX2 ! ! A12 A(11,9,14) 121.9607 estimate D2E/DX2 ! ! A13 A(9,11,12) 120.0508 estimate D2E/DX2 ! ! A14 A(9,11,13) 119.7531 estimate D2E/DX2 ! ! A15 A(12,11,13) 114.9982 estimate D2E/DX2 ! ! A16 A(9,14,15) 119.7747 estimate D2E/DX2 ! ! A17 A(9,14,16) 120.0388 estimate D2E/DX2 ! ! A18 A(15,14,16) 115.0095 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 14.3924 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 167.6466 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 178.7229 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -28.0229 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -167.6959 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -14.4152 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 27.9729 estimate D2E/DX2 ! ! D8 D(3,1,6,8) -178.7463 estimate D2E/DX2 ! ! D9 D(10,9,11,12) 14.4363 estimate D2E/DX2 ! ! D10 D(10,9,11,13) 167.6952 estimate D2E/DX2 ! ! D11 D(14,9,11,12) 178.7534 estimate D2E/DX2 ! ! D12 D(14,9,11,13) -27.9878 estimate D2E/DX2 ! ! D13 D(10,9,14,15) -167.6895 estimate D2E/DX2 ! ! D14 D(10,9,14,16) -14.3771 estimate D2E/DX2 ! ! D15 D(11,9,14,15) 27.9908 estimate D2E/DX2 ! ! D16 D(11,9,14,16) -178.6968 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 -1.440222 -0.000212 -0.304936 2 1 0 -1.803373 -0.000380 -1.317766 3 6 0 -1.070611 1.207775 0.253610 4 1 0 -1.358383 2.128903 -0.218361 5 1 0 -0.895913 1.275013 1.310049 6 6 0 -1.070095 -1.208126 0.253808 7 1 0 -0.894643 -1.274731 1.310189 8 1 0 -1.357748 -2.129422 -0.217733 9 6 0 1.440393 0.000250 0.304923 10 1 0 1.803622 0.000057 1.317742 11 6 0 1.070134 1.208027 -0.253553 12 1 0 1.357936 2.129462 0.217870 13 1 0 0.894662 1.274672 -1.309933 14 6 0 1.070534 -1.207711 -0.253840 15 1 0 0.895050 -1.274633 -1.310179 16 1 0 1.357994 -2.128962 0.218052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075967 0.000000 3 C 1.381239 2.113245 0.000000 4 H 2.132446 2.437326 1.074265 0.000000 5 H 2.128532 3.058680 1.072894 1.810812 0.000000 6 C 1.381392 2.113337 2.415901 3.382575 2.704064 7 H 2.128540 3.058743 2.703732 3.759820 2.549745 8 H 2.132590 2.437514 3.382528 4.258325 3.759998 9 C 2.944464 3.627001 2.786734 3.555016 2.844930 10 H 3.627066 4.467249 3.294264 4.109729 2.985475 11 C 2.786462 3.293910 2.200000 2.597489 2.512903 12 H 3.555071 4.109535 2.597811 2.751125 2.646276 13 H 2.843771 2.984160 2.512257 2.645270 3.173399 14 C 2.786496 3.293771 3.267504 4.127214 3.532221 15 H 2.843969 2.984169 3.531517 4.225410 4.071098 16 H 3.554590 4.108995 4.127130 5.069377 4.226062 6 7 8 9 10 6 C 0.000000 7 H 1.072921 0.000000 8 H 1.074189 1.810941 0.000000 9 C 2.786634 2.844034 3.555033 0.000000 10 H 3.293920 2.984255 4.109334 1.075982 0.000000 11 C 3.267383 3.531250 4.127282 1.381200 2.113330 12 H 4.127483 4.225613 5.069791 2.132585 2.437769 13 H 3.531266 4.070148 4.225412 2.128317 3.058680 14 C 2.200000 2.512489 2.597577 1.381370 2.113290 15 H 2.512424 3.173221 2.645600 2.128680 3.058808 16 H 2.597082 2.645155 2.750484 2.132576 2.437340 11 12 13 14 15 11 C 0.000000 12 H 1.074296 0.000000 13 H 1.072925 1.810930 0.000000 14 C 2.415738 3.382578 2.703422 0.000000 15 H 2.703833 3.759928 2.549305 1.072905 0.000000 16 H 3.382421 4.258424 3.759540 1.074253 1.810991 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 -1.440222 -0.000212 -0.304936 2 1 0 -1.803373 -0.000380 -1.317766 3 6 0 -1.070611 1.207775 0.253610 4 1 0 -1.358383 2.128903 -0.218361 5 1 0 -0.895913 1.275013 1.310049 6 6 0 -1.070095 -1.208126 0.253808 7 1 0 -0.894643 -1.274731 1.310189 8 1 0 -1.357748 -2.129422 -0.217733 9 6 0 1.440393 0.000250 0.304923 10 1 0 1.803622 0.000057 1.317742 11 6 0 1.070134 1.208027 -0.253553 12 1 0 1.357936 2.129462 0.217870 13 1 0 0.894662 1.274672 -1.309933 14 6 0 1.070534 -1.207711 -0.253840 15 1 0 0.895050 -1.274633 -1.310179 16 1 0 1.357994 -2.128962 0.218052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5620783 3.6640175 2.3302920 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 227.7266414759 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) = -231.615185226 A.U. after 11 cycles Convg = 0.3192D-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 -- -11.17052 -11.16986 -11.16961 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08959 -1.03946 -0.94005 -0.87943 Alpha occ. eigenvalues -- -0.75812 -0.74722 -0.65315 -0.63692 -0.60334 Alpha occ. eigenvalues -- -0.57884 -0.52961 -0.51245 -0.50424 -0.49620 Alpha occ. eigenvalues -- -0.47974 -0.30273 -0.30055 Alpha virt. eigenvalues -- 0.15806 0.16895 0.28181 0.28803 0.31316 Alpha virt. eigenvalues -- 0.31967 0.32721 0.32982 0.37700 0.38173 Alpha virt. eigenvalues -- 0.38744 0.38752 0.41747 0.53954 0.53997 Alpha virt. eigenvalues -- 0.58240 0.58630 0.87535 0.88088 0.88575 Alpha virt. eigenvalues -- 0.93207 0.98205 0.99651 1.06224 1.07158 Alpha virt. eigenvalues -- 1.07221 1.08347 1.11641 1.13239 1.18318 Alpha virt. eigenvalues -- 1.24300 1.30016 1.30329 1.31633 1.33882 Alpha virt. eigenvalues -- 1.34740 1.38113 1.40396 1.41091 1.43299 Alpha virt. eigenvalues -- 1.46205 1.51070 1.60780 1.64796 1.65643 Alpha virt. eigenvalues -- 1.75792 1.86354 1.97266 2.23390 2.26197 Alpha virt. eigenvalues -- 2.66257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272803 0.405887 0.441331 -0.046117 -0.051663 0.441284 2 H 0.405887 0.464194 -0.040893 -0.002141 0.002195 -0.040891 3 C 0.441331 -0.040893 5.304165 0.389713 0.397116 -0.106032 4 H -0.046117 -0.002141 0.389713 0.470974 -0.023630 0.003066 5 H -0.051663 0.002195 0.397116 -0.023630 0.469700 0.000582 6 C 0.441284 -0.040891 -0.106032 0.003066 0.000582 5.304211 7 H -0.051678 0.002195 0.000592 -0.000016 0.001813 0.397105 8 H -0.046093 -0.002135 0.003063 -0.000058 -0.000016 0.389710 9 C -0.038462 0.000026 -0.036286 0.000512 -0.003741 -0.036295 10 H 0.000026 0.000003 0.000131 -0.000007 0.000265 0.000132 11 C -0.036315 0.000133 0.096347 -0.006575 -0.011839 -0.016854 12 H 0.000511 -0.000007 -0.006573 -0.000047 -0.000246 0.000123 13 H -0.003750 0.000266 -0.011871 -0.000246 0.000524 0.000323 14 C -0.036302 0.000130 -0.016860 0.000124 0.000321 0.096391 15 H -0.003749 0.000266 0.000322 -0.000005 0.000002 -0.011859 16 H 0.000513 -0.000007 0.000124 0.000000 -0.000005 -0.006585 7 8 9 10 11 12 1 C -0.051678 -0.046093 -0.038462 0.000026 -0.036315 0.000511 2 H 0.002195 -0.002135 0.000026 0.000003 0.000133 -0.000007 3 C 0.000592 0.003063 -0.036286 0.000131 0.096347 -0.006573 4 H -0.000016 -0.000058 0.000512 -0.000007 -0.006575 -0.000047 5 H 0.001813 -0.000016 -0.003741 0.000265 -0.011839 -0.000246 6 C 0.397105 0.389710 -0.036295 0.000132 -0.016854 0.000123 7 H 0.469703 -0.023609 -0.003744 0.000266 0.000323 -0.000005 8 H -0.023609 0.470896 0.000512 -0.000007 0.000124 0.000000 9 C -0.003744 0.000512 5.272811 0.405886 0.441282 -0.046086 10 H 0.000266 -0.000007 0.405886 0.464175 -0.040876 -0.002138 11 C 0.000323 0.000124 0.441282 -0.040876 5.304155 0.389718 12 H -0.000005 0.000000 -0.046086 -0.002138 0.389718 0.470914 13 H 0.000002 -0.000005 -0.051711 0.002196 0.397130 -0.023617 14 C -0.011861 -0.006579 0.441318 -0.040892 -0.106074 0.003065 15 H 0.000524 -0.000246 -0.051649 0.002193 0.000591 -0.000016 16 H -0.000246 -0.000047 -0.046105 -0.002136 0.003066 -0.000058 13 14 15 16 1 C -0.003750 -0.036302 -0.003749 0.000513 2 H 0.000266 0.000130 0.000266 -0.000007 3 C -0.011871 -0.016860 0.000322 0.000124 4 H -0.000246 0.000124 -0.000005 0.000000 5 H 0.000524 0.000321 0.000002 -0.000005 6 C 0.000323 0.096391 -0.011859 -0.006585 7 H 0.000002 -0.011861 0.000524 -0.000246 8 H -0.000005 -0.006579 -0.000246 -0.000047 9 C -0.051711 0.441318 -0.051649 -0.046105 10 H 0.002196 -0.040892 0.002193 -0.002136 11 C 0.397130 -0.106074 0.000591 0.003066 12 H -0.023617 0.003065 -0.000016 -0.000058 13 H 0.469743 0.000586 0.001814 -0.000016 14 C 0.000586 5.304192 0.397108 0.389707 15 H 0.001814 0.397108 0.469656 -0.023606 16 H -0.000016 0.389707 -0.023606 0.470910 Mulliken atomic charges: 1 1 C -0.248227 2 H 0.210780 3 C -0.414389 4 H 0.214454 5 H 0.218621 6 C -0.414410 7 H 0.218636 8 H 0.214491 9 C -0.248268 10 H 0.210782 11 C -0.414335 12 H 0.214461 13 H 0.218632 14 C -0.414374 15 H 0.218654 16 H 0.214493 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.037447 2 H 0.000000 3 C 0.018686 4 H 0.000000 5 H 0.000000 6 C 0.018716 7 H 0.000000 8 H 0.000000 9 C -0.037486 10 H 0.000000 11 C 0.018758 12 H 0.000000 13 H 0.000000 14 C 0.018773 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 594.6156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.0006 Z= -0.0001 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9777 YY= -35.6213 ZZ= -36.6086 XY= -0.0003 XZ= 1.9066 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2418 YY= 3.1146 ZZ= 2.1272 XY= -0.0003 XZ= 1.9066 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0023 YYY= -0.0018 ZZZ= 0.0006 XYY= -0.0010 XXY= 0.0024 XXZ= 0.0023 XZZ= -0.0018 YZZ= -0.0006 YYZ= 0.0009 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8817 YYYY= -307.7161 ZZZZ= -87.0946 XXXY= -0.0003 XXXZ= 13.5704 YYYX= 0.0085 YYYZ= 0.0010 ZZZX= 2.5997 ZZZY= 0.0032 XXYY= -116.4043 XXZZ= -78.7492 YYZZ= -68.7613 XXYZ= 0.0023 YYXZ= 4.1312 ZZXY= -0.0052 N-N= 2.277266414759D+02 E-N=-9.937262830313D+02 KE= 2.311161569208D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015045 -0.000115449 0.000046585 2 1 -0.000005236 -0.000000075 -0.000014815 3 6 0.010968714 0.000064406 -0.002599054 4 1 0.000001748 -0.000007974 -0.000005791 5 1 0.000026539 -0.000012591 0.000007986 6 6 0.011007417 0.000139533 -0.002607959 7 1 -0.000021771 -0.000016812 -0.000008577 8 1 -0.000008551 -0.000036387 -0.000022306 9 6 -0.000008658 -0.000129393 -0.000003589 10 1 0.000011070 0.000013869 -0.000002475 11 6 -0.010972980 0.000097657 0.002542218 12 1 -0.000024364 -0.000034468 0.000004363 13 1 0.000015869 0.000020547 0.000009947 14 6 -0.011037065 0.000016648 0.002673090 15 1 0.000030484 -0.000001458 0.000001751 16 1 0.000031827 0.000001948 -0.000021374 ------------------------------------------------------------------- Cartesian Forces: Max 0.011037065 RMS 0.003262601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003363636 RMS 0.001072619 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 -1.440144 -0.000256 -0.304981 2 1 0 -1.803346 -0.000428 -1.317794 3 6 0 -1.070217 1.207904 0.253531 4 1 0 -1.358413 2.129063 -0.218538 5 1 0 -0.895857 1.275110 1.310187 6 6 0 -1.070099 -1.208231 0.253824 7 1 0 -0.894620 -1.274839 1.310211 8 1 0 -1.357818 -2.129503 -0.217648 9 6 0 1.440315 0.000206 0.304968 10 1 0 1.803594 0.000010 1.317769 11 6 0 1.069740 1.208156 -0.253474 12 1 0 1.357965 2.129622 0.218047 13 1 0 0.894606 1.274768 -1.310071 14 6 0 1.070538 -1.207817 -0.253856 15 1 0 0.895028 -1.274741 -1.310201 16 1 0 1.358064 -2.129043 0.217967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075967 0.000000 3 C 1.381461 2.113434 0.000000 4 H 2.132640 2.437429 1.074448 0.000000 5 H 2.128750 3.058891 1.073052 1.811131 0.000000 6 C 1.381449 2.113391 2.416136 3.382867 2.704301 7 H 2.128616 3.058809 2.703964 3.760150 2.549949 8 H 2.132626 2.437576 3.382752 4.258566 3.760196 9 C 2.944331 3.626939 2.786387 3.555132 2.844915 10 H 3.627004 4.467237 3.293995 4.109914 2.985461 11 C 2.786115 3.293641 2.199198 2.597156 2.512587 12 H 3.555187 4.109720 2.597478 2.751239 2.646257 13 H 2.843757 2.984146 2.511942 2.645252 3.173564 14 C 2.786457 3.293776 3.267412 4.127447 3.532402 15 H 2.843907 2.984150 3.531426 4.225589 4.071294 16 H 3.554600 4.109024 4.127109 5.069640 4.226270 6 7 8 9 10 6 C 0.000000 7 H 1.072932 0.000000 8 H 1.074155 1.810899 0.000000 9 C 2.786595 2.843972 3.555043 0.000000 10 H 3.293924 2.984235 4.109362 1.075982 0.000000 11 C 3.267291 3.531160 4.127261 1.381422 2.113520 12 H 4.127716 4.225792 5.070054 2.132779 2.437872 13 H 3.531447 4.070345 4.225620 2.128534 3.058891 14 C 2.200015 2.512498 2.597639 1.381426 2.113344 15 H 2.512433 3.173232 2.645676 2.128755 3.058874 16 H 2.597143 2.645231 2.750595 2.132613 2.437402 11 12 13 14 15 11 C 0.000000 12 H 1.074479 0.000000 13 H 1.073083 1.811248 0.000000 14 C 2.415973 3.382869 2.703659 0.000000 15 H 2.704066 3.760257 2.549509 1.072915 0.000000 16 H 3.382645 4.258664 3.759737 1.074219 1.810948 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 -1.440144 -0.000252 -0.304981 2 1 0 -1.803346 -0.000424 -1.317794 3 6 0 -1.070218 1.207908 0.253531 4 1 0 -1.358413 2.129067 -0.218538 5 1 0 -0.895858 1.275114 1.310187 6 6 0 -1.070098 -1.208227 0.253824 7 1 0 -0.894620 -1.274835 1.310211 8 1 0 -1.357817 -2.129499 -0.217648 9 6 0 1.440315 0.000211 0.304968 10 1 0 1.803594 0.000015 1.317769 11 6 0 1.069740 1.208161 -0.253474 12 1 0 1.357964 2.129627 0.218047 13 1 0 0.894605 1.274773 -1.310071 14 6 0 1.070539 -1.207812 -0.253856 15 1 0 0.895028 -1.274736 -1.310201 16 1 0 1.358065 -2.129038 0.217967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613456 3.6646647 2.3303859 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 227.7219368220 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) = -231.615201903 A.U. after 8 cycles Convg = 0.9091D-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 0.000027962 -0.000182086 0.000139929 2 1 -0.000001489 0.000002208 -0.000013010 3 6 0.010994136 0.000075427 -0.002601822 4 1 0.000048845 -0.000113749 0.000065581 5 1 0.000000632 -0.000005869 -0.000106675 6 6 0.010878133 0.000304740 -0.002623590 7 1 -0.000008748 -0.000010238 -0.000020821 8 1 -0.000008029 -0.000055810 -0.000044283 9 6 -0.000051723 -0.000196005 -0.000097015 10 1 0.000007285 0.000016156 -0.000004274 11 6 -0.010998300 0.000108645 0.002545253 12 1 -0.000071493 -0.000140303 -0.000067002 13 1 0.000041818 0.000027330 0.000124401 14 6 -0.010907768 0.000181885 0.002688757 15 1 0.000017451 0.000005113 0.000013984 16 1 0.000031288 -0.000017444 0.000000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.010998300 RMS 0.003249491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003315975 RMS 0.001058216 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018714 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 -1.440145 -0.000169 -0.304981 2 1 0 -1.803346 -0.000332 -1.317794 3 6 0 -1.070615 1.207881 0.253626 4 1 0 -1.358453 2.128984 -0.218275 5 1 0 -0.895891 1.275121 1.310071 6 6 0 -1.069701 -1.208255 0.253729 7 1 0 -0.894587 -1.274828 1.310327 8 1 0 -1.357777 -2.129582 -0.217910 9 6 0 1.440315 0.000294 0.304968 10 1 0 1.803594 0.000105 1.317769 11 6 0 1.070138 1.208133 -0.253570 12 1 0 1.358006 2.129542 0.217784 13 1 0 0.894639 1.274780 -1.309955 14 6 0 1.070141 -1.207840 -0.253761 15 1 0 0.894994 -1.274729 -1.310317 16 1 0 1.358023 -2.129122 0.218230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075967 0.000000 3 C 1.381296 2.113299 0.000000 4 H 2.132483 2.437388 1.074231 0.000000 5 H 2.128607 3.058746 1.072905 1.810770 0.000000 6 C 1.381614 2.113526 2.416136 3.382799 2.704297 7 H 2.128758 3.058954 2.703968 3.760018 2.549949 8 H 2.132784 2.437617 3.382819 4.258566 3.760328 9 C 2.944331 3.626939 2.786695 3.555026 2.844867 10 H 3.627004 4.467237 3.294268 4.109757 2.985455 11 C 2.786423 3.293914 2.200016 2.597551 2.512912 12 H 3.555081 4.109563 2.597873 2.751236 2.646352 13 H 2.843709 2.984140 2.512267 2.645346 3.173410 14 C 2.786149 3.293503 3.267412 4.127193 3.532130 15 H 2.843955 2.984155 3.531698 4.225618 4.071294 16 H 3.554706 4.109181 4.127363 5.069640 4.226241 6 7 8 9 10 6 C 0.000000 7 H 1.073079 0.000000 8 H 1.074372 1.811259 0.000000 9 C 2.786287 2.844020 3.555150 0.000000 10 H 3.293652 2.984240 4.109519 1.075982 0.000000 11 C 3.267291 3.531432 4.127515 1.381257 2.113385 12 H 4.127462 4.225821 5.070054 2.132621 2.437831 13 H 3.531175 4.070345 4.225591 2.128392 3.058746 14 C 2.199197 2.512173 2.597244 1.381591 2.113479 15 H 2.512108 3.173386 2.645582 2.128898 3.059019 16 H 2.596748 2.645137 2.750598 2.132770 2.437443 11 12 13 14 15 11 C 0.000000 12 H 1.074262 0.000000 13 H 1.072936 1.810888 0.000000 14 C 2.415973 3.382801 2.703655 0.000000 15 H 2.704070 3.760125 2.549509 1.073062 0.000000 16 H 3.382713 4.258665 3.759870 1.074436 1.811309 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 1.440145 0.000174 -0.304981 2 1 0 1.803346 0.000338 -1.317794 3 6 0 1.070615 -1.207876 0.253626 4 1 0 1.358455 -2.128979 -0.218275 5 1 0 0.895891 -1.275116 1.310071 6 6 0 1.069700 1.208260 0.253729 7 1 0 0.894586 1.274833 1.310327 8 1 0 1.357776 2.129587 -0.217910 9 6 0 -1.440315 -0.000290 0.304968 10 1 0 -1.803594 -0.000102 1.317769 11 6 0 -1.070137 -1.208129 -0.253570 12 1 0 -1.358005 -2.129539 0.217784 13 1 0 -0.894638 -1.274776 -1.309955 14 6 0 -1.070141 1.207844 -0.253761 15 1 0 -0.894995 1.274733 -1.310317 16 1 0 -1.358024 2.129126 0.218230 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613457 3.6646646 2.3303858 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 227.7219383861 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) = -231.615201949 A.U. after 12 cycles Convg = 0.8982D-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 0.000027944 -0.000048599 0.000139853 2 1 -0.000001454 -0.000002359 -0.000013019 3 6 0.010839499 -0.000100804 -0.002614708 4 1 0.000002269 0.000011419 -0.000027756 5 1 0.000039577 -0.000019166 -0.000004258 6 6 0.011032759 0.000128246 -0.002610780 7 1 -0.000047710 -0.000023583 -0.000123124 8 1 0.000038552 0.000069520 0.000049071 9 6 -0.000051735 -0.000062661 -0.000096886 10 1 0.000007312 0.000011579 -0.000004278 11 6 -0.010843720 -0.000067586 0.002557870 12 1 -0.000024883 -0.000015063 0.000026337 13 1 0.000002852 0.000013969 0.000022184 14 6 -0.011062504 0.000005579 0.002675873 15 1 0.000056454 -0.000008207 0.000116323 16 1 -0.000015212 0.000107715 -0.000092703 ------------------------------------------------------------------- Cartesian Forces: Max 0.011062504 RMS 0.003248964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003325249 RMS 0.001057914 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 -0.00019 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 0.02608 Eigenvalues --- 0.02854 0.10579 0.12560 0.13775 0.14440 Eigenvalues --- 0.15078 0.15214 0.15257 0.15347 0.15672 Eigenvalues --- 0.15749 0.15997 0.18773 0.32779 0.33018 Eigenvalues --- 0.33539 0.33758 0.33817 0.34934 0.35818 Eigenvalues --- 0.36474 0.36485 0.36642 0.43582 0.43870 Eigenvalues --- 0.45353 0.461561000.000001000.000001000.00000 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 -0.10944 0.10930 0.15396 -0.03252 R6 R7 R8 R9 R10 1 -0.15291 0.03255 -0.00702 -0.00093 0.15408 R11 R12 R13 R14 R15 1 0.37503 0.21714 0.09941 0.21710 -0.03241 R16 R17 R18 R19 R20 1 0.09952 0.00077 0.00692 -0.15296 -0.37442 R21 R22 R23 R24 R25 1 -0.09946 -0.21734 0.03253 -0.09942 -0.21753 R26 R27 R28 R29 R30 1 -0.00003 -0.10943 0.10929 -0.00704 -0.00093 R31 R32 A1 A2 A3 1 0.00076 0.00692 0.01142 -0.01112 -0.00041 A4 A5 A6 A7 A8 1 0.05010 0.04771 0.01651 -0.04761 -0.05014 A9 A10 A11 A12 A13 1 -0.01626 0.01144 -0.01113 -0.00039 0.05012 A14 A15 A16 A17 A18 1 0.04769 0.01646 -0.04760 -0.05010 -0.01619 D1 D2 D3 D4 D5 1 -0.16269 0.11818 -0.16476 0.11610 0.11752 D6 D7 D8 D9 D10 1 -0.16276 0.11621 -0.16406 -0.16275 0.11801 D11 D12 D13 D14 D15 1 -0.16478 0.11598 0.11765 -0.16273 0.11629 D16 1 -0.16409 RFO step: Lambda0=6.864133636D-10 Lambda=-7.51517062D-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)= 0.01560218 RMS(Int)= 0.00039168 Iteration 2 RMS(Cart)= 0.00030241 RMS(Int)= 0.00027239 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00027239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03328 0.00002 0.00000 -0.00105 -0.00105 2.03223 R2 2.61016 0.00123 0.00000 0.00028 0.00019 2.61035 R3 2.61045 0.00112 0.00000 -0.00029 -0.00039 2.61007 R4 5.26565 -0.00164 0.00000 -0.04274 -0.04282 5.22283 R5 5.37395 -0.00030 0.00000 -0.01793 -0.01763 5.35632 R6 5.26571 -0.00166 0.00000 -0.04270 -0.04278 5.22293 R7 5.37432 -0.00031 0.00000 -0.01806 -0.01776 5.35656 R8 2.03007 0.00063 0.00000 0.00078 0.00079 2.03086 R9 2.02748 0.00073 0.00000 -0.00024 -0.00024 2.02724 R10 5.26616 -0.00164 0.00000 -0.04276 -0.04284 5.22333 R11 4.15740 -0.00335 0.00000 -0.10039 -0.10047 4.05693 R12 4.90915 -0.00117 0.00000 -0.06859 -0.06860 4.84055 R13 4.74748 -0.00131 0.00000 -0.06346 -0.06361 4.68387 R14 4.90854 -0.00116 0.00000 -0.06843 -0.06844 4.84010 R15 5.37614 -0.00033 0.00000 -0.01821 -0.01792 5.35822 R16 4.74870 -0.00130 0.00000 -0.06367 -0.06382 4.68487 R17 2.02753 0.00071 0.00000 -0.00020 -0.00020 2.02733 R18 2.02992 0.00068 0.00000 0.00088 0.00089 2.03081 R19 5.26598 -0.00168 0.00000 -0.04283 -0.04291 5.22307 R20 4.15740 -0.00336 0.00000 -0.10061 -0.10069 4.05670 R21 4.74779 -0.00132 0.00000 -0.06438 -0.06454 4.68326 R22 4.90777 -0.00113 0.00000 -0.06837 -0.06838 4.83939 R23 5.37445 -0.00032 0.00000 -0.01815 -0.01785 5.35659 R24 4.74792 -0.00132 0.00000 -0.06441 -0.06457 4.68335 R25 4.90871 -0.00116 0.00000 -0.06873 -0.06874 4.83997 R26 2.03331 0.00000 0.00000 -0.00107 -0.00107 2.03225 R27 2.61009 0.00127 0.00000 0.00031 0.00021 2.61030 R28 2.61041 0.00115 0.00000 -0.00028 -0.00037 2.61004 R29 2.03012 0.00061 0.00000 0.00077 0.00077 2.03090 R30 2.02753 0.00070 0.00000 -0.00027 -0.00026 2.02727 R31 2.02750 0.00071 0.00000 -0.00020 -0.00020 2.02730 R32 2.03004 0.00062 0.00000 0.00083 0.00084 2.03088 A1 2.06134 -0.00003 0.00000 0.00281 0.00259 2.06393 A2 2.06127 -0.00002 0.00000 0.00287 0.00265 2.06392 A3 2.12878 -0.00005 0.00000 -0.01652 -0.01705 2.11173 A4 2.09503 -0.00054 0.00000 -0.01170 -0.01211 2.08292 A5 2.09043 -0.00036 0.00000 -0.00805 -0.00864 2.08178 A6 2.00698 0.00005 0.00000 -0.00306 -0.00352 2.00346 A7 2.09018 -0.00035 0.00000 -0.00796 -0.00856 2.08162 A8 2.09515 -0.00055 0.00000 -0.01169 -0.01211 2.08304 A9 2.00728 0.00003 0.00000 -0.00308 -0.00355 2.00373 A10 2.06151 -0.00004 0.00000 0.00278 0.00257 2.06408 A11 2.06120 -0.00002 0.00000 0.00288 0.00267 2.06387 A12 2.12862 -0.00004 0.00000 -0.01649 -0.01703 2.11159 A13 2.09528 -0.00056 0.00000 -0.01174 -0.01216 2.08312 A14 2.09009 -0.00033 0.00000 -0.00799 -0.00859 2.08150 A15 2.00710 0.00004 0.00000 -0.00308 -0.00355 2.00355 A16 2.09046 -0.00038 0.00000 -0.00804 -0.00864 2.08183 A17 2.09507 -0.00053 0.00000 -0.01167 -0.01209 2.08298 A18 2.00729 0.00003 0.00000 -0.00308 -0.00355 2.00375 D1 0.25119 0.00104 0.00000 0.03486 0.03468 0.28588 D2 2.92599 -0.00102 0.00000 -0.02109 -0.02094 2.90504 D3 3.11930 0.00061 0.00000 -0.01021 -0.01021 3.10909 D4 -0.48909 -0.00145 0.00000 -0.06616 -0.06584 -0.55493 D5 -2.92685 0.00106 0.00000 0.02120 0.02105 -2.90579 D6 -0.25159 -0.00103 0.00000 -0.03466 -0.03448 -0.28608 D7 0.48822 0.00149 0.00000 0.06627 0.06595 0.55417 D8 -3.11971 -0.00060 0.00000 0.01041 0.01042 -3.10929 D9 0.25196 0.00102 0.00000 0.03472 0.03454 0.28650 D10 2.92683 -0.00104 0.00000 -0.02126 -0.02111 2.90572 D11 3.11983 0.00059 0.00000 -0.01027 -0.01027 3.10956 D12 -0.48848 -0.00147 0.00000 -0.06624 -0.06593 -0.55440 D13 -2.92673 0.00106 0.00000 0.02123 0.02108 -2.90565 D14 -0.25093 -0.00105 0.00000 -0.03483 -0.03465 -0.28558 D15 0.48853 0.00149 0.00000 0.06622 0.06590 0.55443 D16 -3.11885 -0.00062 0.00000 0.01017 0.01017 -3.10868 Item Value Threshold Converged? Maximum Force 0.003364 0.000450 NO RMS Force 0.001073 0.000300 NO Maximum Displacement 0.048292 0.001800 NO RMS Displacement 0.015696 0.001200 NO Predicted change in Energy=-2.257125D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443217 -0.000237 -0.305376 2 1 0 -1.808254 -0.000254 -1.316936 3 6 0 -1.045073 1.202026 0.246112 4 1 0 -1.345944 2.121441 -0.221965 5 1 0 -0.888036 1.266909 1.305339 6 6 0 -1.044611 -1.202273 0.245897 7 1 0 -0.886907 -1.266875 1.305089 8 1 0 -1.345180 -2.121803 -0.222093 9 6 0 1.443329 0.000191 0.305375 10 1 0 1.808465 0.000190 1.316908 11 6 0 1.044579 1.202240 -0.246078 12 1 0 1.345424 2.121942 0.221502 13 1 0 0.886899 1.266589 -1.305259 14 6 0 1.045015 -1.201929 -0.245890 15 1 0 0.887292 -1.266794 -1.305047 16 1 0 1.345554 -2.121379 0.222365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075410 0.000000 3 C 1.381337 2.114484 0.000000 4 H 2.125544 2.431930 1.074683 0.000000 5 H 2.123273 3.054314 1.072768 1.809022 0.000000 6 C 1.381188 2.114343 2.404299 3.369981 2.691430 7 H 2.123076 3.054215 2.691082 3.744769 2.533784 8 H 2.125463 2.431890 3.370032 4.243244 3.745050 9 C 2.950452 3.633826 2.764066 3.543704 2.835448 10 H 3.633902 4.474125 3.276231 4.100992 2.979233 11 C 2.763801 3.275879 2.146833 2.561271 2.479128 12 H 3.543693 4.100756 2.561509 2.727660 2.625667 13 H 2.834440 2.978066 2.478595 2.624859 3.156836 14 C 2.763856 3.276020 3.223279 4.094148 3.498308 15 H 2.834568 2.978293 3.497884 4.200065 4.047907 16 H 3.543303 4.100624 4.093980 5.044116 4.200268 6 7 8 9 10 6 C 0.000000 7 H 1.072815 0.000000 8 H 1.074659 1.809200 0.000000 9 C 2.763929 2.834587 3.543567 0.000000 10 H 3.276129 2.978359 4.100836 1.075418 0.000000 11 C 3.223110 3.497611 4.093994 1.381313 2.114563 12 H 4.094297 4.200183 5.044353 2.125664 2.432314 13 H 3.497441 4.047066 4.199598 2.123092 3.054311 14 C 2.146716 2.478321 2.561204 1.381174 2.114305 15 H 2.478273 3.156040 2.624454 2.123178 3.054252 16 H 2.560897 2.624185 2.727195 2.125443 2.431741 11 12 13 14 15 11 C 0.000000 12 H 1.074705 0.000000 13 H 1.072785 1.809109 0.000000 14 C 2.404170 3.369988 2.690882 0.000000 15 H 2.691149 3.744832 2.533383 1.072798 0.000000 16 H 3.369936 4.243321 3.744640 1.074697 1.809228 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 -1.445629 -0.000439 -0.293689 2 1 0 -1.818842 -0.000503 -1.302261 3 6 0 -1.043203 1.201877 0.254566 4 1 0 -1.347981 2.121252 -0.211056 5 1 0 -0.877607 1.266778 1.312487 6 6 0 -1.042406 -1.202422 0.254334 7 1 0 -0.876125 -1.267006 1.312215 8 1 0 -1.346625 -2.121992 -0.211213 9 6 0 1.445766 0.000390 0.293680 10 1 0 1.819076 0.000436 1.302225 11 6 0 1.042397 1.202386 -0.254521 12 1 0 1.346888 2.122127 0.210614 13 1 0 0.876140 1.266717 -1.312391 14 6 0 1.043170 -1.201784 -0.254349 15 1 0 0.876889 -1.266666 -1.312195 16 1 0 1.347618 -2.121193 0.211453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6076577 3.7391155 2.3678129 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 228.9436763586 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) = -231.616934233 A.U. after 12 cycles Convg = 0.5833D-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 0.004431684 0.000054392 -0.001899707 2 1 -0.000452255 0.000006398 -0.000244381 3 6 0.006745211 0.003140258 -0.001290151 4 1 0.000761463 0.000736200 0.000401339 5 1 0.000791218 0.000452920 0.000277325 6 6 0.006716176 -0.003146868 -0.001157114 7 1 0.000741374 -0.000484994 0.000243841 8 1 0.000768113 -0.000752176 0.000404933 9 6 -0.004452244 0.000046825 0.001929718 10 1 0.000456608 0.000018908 0.000233298 11 6 -0.006746554 0.003164623 0.001249783 12 1 -0.000778704 0.000715815 -0.000400946 13 1 -0.000756810 0.000480834 -0.000268390 14 6 -0.006737477 -0.003228217 0.001206238 15 1 -0.000735856 -0.000474183 -0.000251979 16 1 -0.000751947 -0.000730735 -0.000433807 ------------------------------------------------------------------- Cartesian Forces: Max 0.006746554 RMS 0.002431095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004773739 RMS 0.001656507 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 0.01617 0.01717 0.01740 Eigenvalues --- 0.01864 0.02064 0.02106 0.02188 0.02366 Eigenvalues --- 0.02432 0.02483 0.02658 0.02709 0.02726 Eigenvalues --- 0.03052 0.10189 0.12842 0.13693 0.14335 Eigenvalues --- 0.14865 0.15014 0.15322 0.15328 0.15564 Eigenvalues --- 0.15676 0.15944 0.18874 0.32626 0.32871 Eigenvalues --- 0.33409 0.33597 0.33778 0.34847 0.35775 Eigenvalues --- 0.36471 0.36485 0.36632 0.43834 0.43967 Eigenvalues --- 0.45434 0.460451000.000001000.000001000.00000 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 -0.10960 0.10944 0.15560 -0.03118 R6 R7 R8 R9 R10 1 -0.15437 0.03134 -0.00679 -0.00109 0.15573 R11 R12 R13 R14 R15 1 0.37643 0.21812 0.10067 0.21809 -0.03106 R16 R17 R18 R19 R20 1 0.10077 0.00092 0.00668 -0.15442 -0.37543 R21 R22 R23 R24 R25 1 -0.10047 -0.21798 0.03133 -0.10043 -0.21818 R26 R27 R28 R29 R30 1 -0.00003 -0.10960 0.10943 -0.00680 -0.00109 R31 R32 A1 A2 A3 1 0.00091 0.00667 0.01073 -0.01044 -0.00038 A4 A5 A6 A7 A8 1 0.05364 0.05287 0.02206 -0.05272 -0.05363 A9 A10 A11 A12 A13 1 -0.02177 0.01074 -0.01045 -0.00037 0.05366 A14 A15 A16 A17 A18 1 0.05285 0.02202 -0.05273 -0.05361 -0.02172 D1 D2 D3 D4 D5 1 -0.16011 0.11636 -0.16228 0.11419 0.11565 D6 D7 D8 D9 D10 1 -0.16008 0.11407 -0.16166 -0.16017 0.11620 D11 D12 D13 D14 D15 1 -0.16230 0.11408 0.11578 -0.16005 0.11415 D16 1 -0.16168 RFO step: Lambda0=6.012343446D-09 Lambda=-5.27881185D-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)= 0.02232331 RMS(Int)= 0.00013876 Iteration 2 RMS(Cart)= 0.00007662 RMS(Int)= 0.00002803 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03223 0.00038 0.00000 0.00025 0.00025 2.03248 R2 2.61035 0.00468 0.00000 0.01043 0.01040 2.62075 R3 2.61007 0.00475 0.00000 0.01039 0.01036 2.62042 R4 5.22283 -0.00201 0.00000 -0.07588 -0.07585 5.14697 R5 5.35632 0.00049 0.00000 -0.03730 -0.03727 5.31905 R6 5.22293 -0.00199 0.00000 -0.07636 -0.07634 5.14659 R7 5.35656 0.00048 0.00000 -0.03801 -0.03797 5.31859 R8 2.03086 0.00107 0.00000 0.00201 0.00202 2.03287 R9 2.02724 0.00084 0.00000 0.00060 0.00059 2.02783 R10 5.22333 -0.00201 0.00000 -0.07605 -0.07602 5.14731 R11 4.05693 -0.00313 0.00000 -0.09141 -0.09149 3.96543 R12 4.84055 -0.00148 0.00000 -0.08936 -0.08937 4.75118 R13 4.68387 -0.00107 0.00000 -0.04772 -0.04772 4.63614 R14 4.84010 -0.00148 0.00000 -0.08919 -0.08920 4.75090 R15 5.35822 0.00046 0.00000 -0.03791 -0.03788 5.32034 R16 4.68487 -0.00107 0.00000 -0.04805 -0.04805 4.63682 R17 2.02733 0.00078 0.00000 0.00053 0.00052 2.02785 R18 2.03081 0.00109 0.00000 0.00204 0.00204 2.03285 R19 5.22307 -0.00201 0.00000 -0.07644 -0.07641 5.14665 R20 4.05670 -0.00312 0.00000 -0.09176 -0.09184 3.96486 R21 4.68326 -0.00103 0.00000 -0.04777 -0.04778 4.63548 R22 4.83939 -0.00146 0.00000 -0.08973 -0.08974 4.74965 R23 5.35659 0.00048 0.00000 -0.03809 -0.03805 5.31854 R24 4.68335 -0.00103 0.00000 -0.04784 -0.04785 4.63550 R25 4.83997 -0.00148 0.00000 -0.09004 -0.09005 4.74992 R26 2.03225 0.00037 0.00000 0.00024 0.00024 2.03249 R27 2.61030 0.00471 0.00000 0.01046 0.01042 2.62073 R28 2.61004 0.00477 0.00000 0.01041 0.01037 2.62041 R29 2.03090 0.00105 0.00000 0.00199 0.00200 2.03290 R30 2.02727 0.00082 0.00000 0.00058 0.00058 2.02785 R31 2.02730 0.00078 0.00000 0.00054 0.00053 2.02783 R32 2.03088 0.00105 0.00000 0.00201 0.00202 2.03290 A1 2.06393 -0.00119 0.00000 -0.00313 -0.00314 2.06079 A2 2.06392 -0.00117 0.00000 -0.00297 -0.00298 2.06094 A3 2.11173 0.00279 0.00000 0.00308 0.00306 2.11479 A4 2.08292 0.00071 0.00000 -0.00007 -0.00009 2.08283 A5 2.08178 -0.00005 0.00000 -0.00005 -0.00008 2.08170 A6 2.00346 -0.00069 0.00000 -0.00664 -0.00667 1.99679 A7 2.08162 -0.00002 0.00000 0.00013 0.00010 2.08171 A8 2.08304 0.00071 0.00000 -0.00005 -0.00008 2.08296 A9 2.00373 -0.00071 0.00000 -0.00678 -0.00680 1.99693 A10 2.06408 -0.00120 0.00000 -0.00317 -0.00318 2.06090 A11 2.06387 -0.00117 0.00000 -0.00295 -0.00297 2.06090 A12 2.11159 0.00279 0.00000 0.00312 0.00310 2.11469 A13 2.08312 0.00070 0.00000 -0.00012 -0.00015 2.08298 A14 2.08150 -0.00003 0.00000 0.00004 0.00000 2.08150 A15 2.00355 -0.00069 0.00000 -0.00667 -0.00669 1.99686 A16 2.08183 -0.00004 0.00000 0.00005 0.00001 2.08184 A17 2.08298 0.00073 0.00000 -0.00004 -0.00007 2.08291 A18 2.00375 -0.00071 0.00000 -0.00679 -0.00681 1.99694 D1 0.28588 -0.00011 0.00000 0.00675 0.00674 0.29261 D2 2.90504 -0.00036 0.00000 -0.00939 -0.00937 2.89567 D3 3.10909 0.00117 0.00000 -0.00453 -0.00451 3.10459 D4 -0.55493 0.00093 0.00000 -0.02067 -0.02062 -0.57555 D5 -2.90579 0.00036 0.00000 0.00947 0.00945 -2.89634 D6 -0.28608 0.00011 0.00000 -0.00660 -0.00659 -0.29266 D7 0.55417 -0.00092 0.00000 0.02078 0.02073 0.57490 D8 -3.10929 -0.00117 0.00000 0.00471 0.00469 -3.10461 D9 0.28650 -0.00013 0.00000 0.00653 0.00652 0.29302 D10 2.90572 -0.00038 0.00000 -0.00960 -0.00959 2.89614 D11 3.10956 0.00116 0.00000 -0.00468 -0.00465 3.10491 D12 -0.55440 0.00091 0.00000 -0.02081 -0.02076 -0.57516 D13 -2.90565 0.00036 0.00000 0.00945 0.00943 -2.89622 D14 -0.28558 0.00010 0.00000 -0.00682 -0.00681 -0.29239 D15 0.55443 -0.00092 0.00000 0.02069 0.02064 0.57508 D16 -3.10868 -0.00118 0.00000 0.00442 0.00440 -3.10428 Item Value Threshold Converged? Maximum Force 0.004774 0.000450 NO RMS Force 0.001657 0.000300 NO Maximum Displacement 0.052913 0.001800 NO RMS Displacement 0.022358 0.001200 NO Predicted change in Energy=-1.866353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420969 -0.000296 -0.302560 2 1 0 -1.780364 -0.000380 -1.316278 3 6 0 -1.019810 1.207892 0.247601 4 1 0 -1.320597 2.127168 -0.223245 5 1 0 -0.876341 1.279386 1.308644 6 6 0 -1.019229 -1.208051 0.247696 7 1 0 -0.875140 -1.279179 1.308688 8 1 0 -1.319480 -2.127616 -0.222908 9 6 0 1.421002 0.000117 0.302571 10 1 0 1.780465 0.000110 1.316269 11 6 0 1.019334 1.208106 -0.247626 12 1 0 1.320011 2.127627 0.222840 13 1 0 0.875422 1.279167 -1.308645 14 6 0 1.019576 -1.207757 -0.247643 15 1 0 0.875508 -1.279096 -1.308611 16 1 0 1.319950 -2.127215 0.223149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075541 0.000000 3 C 1.386840 2.117565 0.000000 4 H 2.131307 2.435686 1.075750 0.000000 5 H 2.128423 3.057004 1.073083 1.806317 0.000000 6 C 1.386669 2.117502 2.415943 3.381760 2.708020 7 H 2.128284 3.056993 2.707832 3.761443 2.558565 8 H 2.131228 2.435776 3.381833 4.254784 3.761607 9 C 2.905682 3.587397 2.723840 3.509587 2.815404 10 H 3.587449 4.428296 3.231459 4.063381 2.948766 11 C 2.723662 3.231217 2.098417 2.514070 2.453699 12 H 3.509569 4.063203 2.514217 2.678022 2.592768 13 H 2.814720 2.947965 2.453342 2.592239 3.149425 14 C 2.723461 3.231007 3.199956 4.074154 3.493195 15 H 2.814476 2.947682 3.492726 4.195657 4.057688 16 H 3.508959 4.062661 4.074066 5.027080 4.196061 6 7 8 9 10 6 C 0.000000 7 H 1.073091 0.000000 8 H 1.075741 1.806397 0.000000 9 C 2.723492 2.814452 3.509076 0.000000 10 H 3.231066 2.947690 4.062750 1.075545 0.000000 11 C 3.199828 3.492525 4.074027 1.386828 2.117627 12 H 4.074237 4.195722 5.027195 2.131398 2.435967 13 H 3.492586 4.057097 4.195544 2.128296 3.057002 14 C 2.098115 2.453002 2.513550 1.386664 2.117478 15 H 2.452991 3.148813 2.591661 2.128346 3.057010 16 H 2.513409 2.591522 2.676856 2.131211 2.435672 11 12 13 14 15 11 C 0.000000 12 H 1.075762 0.000000 13 H 1.073090 1.806374 0.000000 14 C 2.415863 3.381775 2.707637 0.000000 15 H 2.707868 3.761474 2.558263 1.073079 0.000000 16 H 3.381770 4.254843 3.761308 1.075766 1.806412 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 -1.423106 -0.000616 -0.292229 2 1 0 -1.789858 -0.000761 -1.303308 3 6 0 -1.018234 1.207653 0.255029 4 1 0 -1.322646 2.126870 -0.213598 5 1 0 -0.867075 1.279158 1.315003 6 6 0 -1.017101 -1.208290 0.255067 7 1 0 -0.865289 -1.279406 1.314983 8 1 0 -1.320554 -2.127913 -0.213363 9 6 0 1.423188 0.000435 0.292233 10 1 0 1.790008 0.000489 1.303292 11 6 0 1.017256 1.208343 -0.255004 12 1 0 1.321134 2.127924 0.213284 13 1 0 0.865621 1.279393 -1.314947 14 6 0 1.018050 -1.207519 -0.255075 15 1 0 0.866291 -1.278870 -1.314971 16 1 0 1.322048 -2.126919 0.213500 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5687847 3.8699220 2.4095778 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 229.8896597538 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) = -231.618422445 A.U. after 10 cycles Convg = 0.6386D-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 0.001470082 0.000104502 0.000762994 2 1 -0.000341676 -0.000006352 -0.000180699 3 6 0.004381000 -0.000884553 -0.003286736 4 1 0.000044708 -0.000232246 0.000359481 5 1 0.000864205 0.000033231 0.000322373 6 6 0.004375987 0.000803120 -0.003217675 7 1 0.000823315 -0.000045413 0.000316475 8 1 0.000030512 0.000228546 0.000366824 9 6 -0.001485208 0.000101837 -0.000748262 10 1 0.000344584 0.000002886 0.000174211 11 6 -0.004381948 -0.000874506 0.003264623 12 1 -0.000054629 -0.000244754 -0.000358396 13 1 -0.000839992 0.000052988 -0.000319097 14 6 -0.004384731 0.000757392 0.003251078 15 1 -0.000821955 -0.000038744 -0.000322814 16 1 -0.000024254 0.000242067 -0.000384379 ------------------------------------------------------------------- Cartesian Forces: Max 0.004384731 RMS 0.001656694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001407719 RMS 0.000614041 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 0.01616 0.01721 0.01742 Eigenvalues --- 0.01955 0.02065 0.02107 0.02192 0.02425 Eigenvalues --- 0.02440 0.02500 0.02684 0.02740 0.02876 Eigenvalues --- 0.03036 0.10127 0.12864 0.13625 0.14267 Eigenvalues --- 0.14860 0.15001 0.15315 0.15348 0.15552 Eigenvalues --- 0.15664 0.15936 0.18926 0.32554 0.32726 Eigenvalues --- 0.33130 0.33319 0.33715 0.34787 0.35739 Eigenvalues --- 0.36464 0.36485 0.36595 0.43896 0.44206 Eigenvalues --- 0.45355 0.460021000.000001000.000001000.00000 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 -0.10980 0.10964 0.15504 -0.03037 R6 R7 R8 R9 R10 1 -0.15436 0.03015 -0.00675 -0.00120 0.15516 R11 R12 R13 R14 R15 1 0.37634 0.21824 0.10054 0.21821 -0.03024 R16 R17 R18 R19 R20 1 0.10062 0.00104 0.00665 -0.15441 -0.37619 R21 R22 R23 R24 R25 1 -0.10091 -0.21884 0.03016 -0.10088 -0.21903 R26 R27 R28 R29 R30 1 -0.00003 -0.10979 0.10963 -0.00677 -0.00120 R31 R32 A1 A2 A3 1 0.00104 0.00664 0.01059 -0.01028 -0.00043 A4 A5 A6 A7 A8 1 0.05490 0.05379 0.02327 -0.05367 -0.05492 A9 A10 A11 A12 A13 1 -0.02300 0.01060 -0.01030 -0.00041 0.05492 A14 A15 A16 A17 A18 1 0.05377 0.02322 -0.05369 -0.05492 -0.02298 D1 D2 D3 D4 D5 1 -0.15939 0.11600 -0.16172 0.11367 0.11542 D6 D7 D8 D9 D10 1 -0.15951 0.11394 -0.16099 -0.15945 0.11584 D11 D12 D13 D14 D15 1 -0.16172 0.11357 0.11554 -0.15947 0.11400 D16 1 -0.16101 RFO step: Lambda0=4.373952586D-09 Lambda=-2.86895730D-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)= 0.01832216 RMS(Int)= 0.00020694 Iteration 2 RMS(Cart)= 0.00017125 RMS(Int)= 0.00009820 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03248 0.00028 0.00000 0.00038 0.00038 2.03286 R2 2.62075 -0.00053 0.00000 -0.00010 -0.00012 2.62063 R3 2.62042 -0.00043 0.00000 -0.00014 -0.00017 2.62026 R4 5.14697 -0.00063 0.00000 -0.04033 -0.04039 5.10658 R5 5.31905 -0.00059 0.00000 -0.04556 -0.04542 5.27362 R6 5.14659 -0.00060 0.00000 -0.04039 -0.04044 5.10615 R7 5.31859 -0.00059 0.00000 -0.04599 -0.04586 5.27273 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 5.14731 -0.00063 0.00000 -0.04054 -0.04060 5.10671 R11 3.96543 -0.00141 0.00000 -0.09346 -0.09343 3.87200 R12 4.75118 -0.00027 0.00000 -0.05985 -0.05985 4.69133 R13 4.63614 -0.00123 0.00000 -0.09185 -0.09194 4.54421 R14 4.75090 -0.00027 0.00000 -0.05972 -0.05973 4.69117 R15 5.32034 -0.00061 0.00000 -0.04623 -0.04610 5.27424 R16 4.63682 -0.00123 0.00000 -0.09222 -0.09229 4.54452 R17 2.02785 0.00122 0.00000 0.00303 0.00304 2.03088 R18 2.03285 -0.00021 0.00000 -0.00066 -0.00065 2.03220 R19 5.14665 -0.00061 0.00000 -0.04036 -0.04042 5.10623 R20 3.96486 -0.00141 0.00000 -0.09326 -0.09323 3.87163 R21 4.63548 -0.00120 0.00000 -0.09192 -0.09200 4.54348 R22 4.74965 -0.00026 0.00000 -0.05944 -0.05945 4.69021 R23 5.31854 -0.00059 0.00000 -0.04597 -0.04584 5.27270 R24 4.63550 -0.00120 0.00000 -0.09196 -0.09204 4.54346 R25 4.74992 -0.00027 0.00000 -0.05945 -0.05946 4.69046 R26 2.03249 0.00028 0.00000 0.00038 0.00038 2.03287 R27 2.62073 -0.00051 0.00000 -0.00009 -0.00012 2.62061 R28 2.62041 -0.00042 0.00000 -0.00014 -0.00016 2.62025 R29 2.03290 -0.00023 0.00000 -0.00066 -0.00065 2.03224 R30 2.02785 0.00124 0.00000 0.00303 0.00304 2.03089 R31 2.02783 0.00122 0.00000 0.00304 0.00305 2.03088 R32 2.03290 -0.00023 0.00000 -0.00067 -0.00066 2.03224 A1 2.06079 0.00001 0.00000 0.00187 0.00184 2.06264 A2 2.06094 -0.00001 0.00000 0.00186 0.00184 2.06278 A3 2.11479 -0.00003 0.00000 -0.01010 -0.01028 2.10450 A4 2.08283 -0.00005 0.00000 -0.00539 -0.00553 2.07730 A5 2.08170 -0.00011 0.00000 -0.00497 -0.00520 2.07651 A6 1.99679 -0.00025 0.00000 -0.00555 -0.00571 1.99108 A7 2.08171 -0.00011 0.00000 -0.00493 -0.00515 2.07656 A8 2.08296 -0.00005 0.00000 -0.00536 -0.00550 2.07746 A9 1.99693 -0.00026 0.00000 -0.00561 -0.00576 1.99117 A10 2.06090 0.00000 0.00000 0.00182 0.00179 2.06270 A11 2.06090 -0.00001 0.00000 0.00188 0.00186 2.06276 A12 2.11469 -0.00003 0.00000 -0.01007 -0.01025 2.10444 A13 2.08298 -0.00006 0.00000 -0.00545 -0.00559 2.07739 A14 2.08150 -0.00010 0.00000 -0.00490 -0.00512 2.07638 A15 1.99686 -0.00026 0.00000 -0.00558 -0.00574 1.99113 A16 2.08184 -0.00013 0.00000 -0.00498 -0.00520 2.07664 A17 2.08291 -0.00004 0.00000 -0.00534 -0.00547 2.07743 A18 1.99694 -0.00026 0.00000 -0.00560 -0.00576 1.99118 D1 0.29261 0.00034 0.00000 0.01533 0.01527 0.30789 D2 2.89567 -0.00058 0.00000 -0.01871 -0.01865 2.87702 D3 3.10459 0.00021 0.00000 -0.00605 -0.00605 3.09854 D4 -0.57555 -0.00072 0.00000 -0.04009 -0.03997 -0.61552 D5 -2.89634 0.00059 0.00000 0.01876 0.01870 -2.87764 D6 -0.29266 -0.00035 0.00000 -0.01531 -0.01525 -0.30792 D7 0.57490 0.00071 0.00000 0.04014 0.04002 0.61492 D8 -3.10461 -0.00022 0.00000 0.00607 0.00607 -3.09854 D9 0.29302 0.00033 0.00000 0.01519 0.01513 0.30815 D10 2.89614 -0.00060 0.00000 -0.01889 -0.01883 2.87730 D11 3.10491 0.00020 0.00000 -0.00619 -0.00619 3.09872 D12 -0.57516 -0.00073 0.00000 -0.04027 -0.04015 -0.61531 D13 -2.89622 0.00058 0.00000 0.01868 0.01862 -2.87760 D14 -0.29239 -0.00036 0.00000 -0.01543 -0.01537 -0.30776 D15 0.57508 0.00071 0.00000 0.04007 0.03995 0.61503 D16 -3.10428 -0.00023 0.00000 0.00596 0.00596 -3.09832 Item Value Threshold Converged? Maximum Force 0.001408 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.041827 0.001800 NO RMS Displacement 0.018343 0.001200 NO Predicted change in Energy=-1.066821D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420438 -0.000325 -0.307837 2 1 0 -1.794502 -0.000430 -1.316450 3 6 0 -0.997676 1.204295 0.233742 4 1 0 -1.309088 2.122944 -0.230601 5 1 0 -0.856348 1.276152 1.296678 6 6 0 -0.997186 -1.204479 0.233895 7 1 0 -0.855276 -1.275963 1.296781 8 1 0 -1.308087 -2.123436 -0.230145 9 6 0 1.420421 0.000120 0.307844 10 1 0 1.794473 0.000153 1.316465 11 6 0 0.997240 1.204543 -0.233822 12 1 0 1.308463 2.123394 0.230259 13 1 0 0.855691 1.276069 -1.296755 14 6 0 0.997492 -1.204176 -0.233818 15 1 0 0.855624 -1.275855 -1.296692 16 1 0 1.308534 -2.123021 0.230397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075744 0.000000 3 C 1.386775 2.118818 0.000000 4 H 2.127589 2.433806 1.075410 0.000000 5 H 2.126514 3.055852 1.074695 1.804054 0.000000 6 C 1.386580 2.118731 2.408774 3.374135 2.702383 7 H 2.126373 3.055832 2.702223 3.753853 2.552116 8 H 2.127500 2.433889 3.374217 4.246380 3.753992 9 C 2.906810 3.601953 2.702355 3.499504 2.791009 10 H 3.601946 4.451178 3.227746 4.065925 2.942010 11 C 2.702286 3.227672 2.048977 2.482463 2.404859 12 H 3.499519 4.065874 2.482546 2.657812 2.557631 13 H 2.790682 2.941659 2.404692 2.557372 3.107567 14 C 2.702058 3.227433 3.162284 4.048462 3.454152 15 H 2.790209 2.941134 3.453707 4.168257 4.021089 16 H 3.498975 4.065337 4.048413 5.009260 4.168699 6 7 8 9 10 6 C 0.000000 7 H 1.074698 0.000000 8 H 1.075395 1.804093 0.000000 9 C 2.702102 2.790194 3.499097 0.000000 10 H 3.227454 2.941094 4.065404 1.075747 0.000000 11 C 3.162259 3.453617 4.048455 1.386765 2.118850 12 H 4.048552 4.168318 5.009379 2.127639 2.433968 13 H 3.453862 4.020784 4.168480 2.126430 3.055845 14 C 2.048779 2.404296 2.482085 1.386577 2.118718 15 H 2.404308 3.106973 2.556865 2.126416 3.055851 16 H 2.481950 2.556709 2.656841 2.127498 2.433834 11 12 13 14 15 11 C 0.000000 12 H 1.075416 0.000000 13 H 1.074699 1.804088 0.000000 14 C 2.408719 3.374136 2.702139 0.000000 15 H 2.702244 3.753870 2.551924 1.074693 0.000000 16 H 3.374179 4.246416 3.753808 1.075416 1.804112 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 -1.426886 -0.000216 -0.276259 2 1 0 -1.823227 -0.000258 -1.276328 3 6 0 -0.992134 1.204356 0.255853 4 1 0 -1.313706 2.123043 -0.201436 5 1 0 -0.827263 1.276165 1.315396 6 6 0 -0.991805 -1.204418 0.255911 7 1 0 -0.826362 -1.275950 1.315386 8 1 0 -1.312983 -2.123337 -0.201152 9 6 0 1.426930 0.000016 0.276266 10 1 0 1.823259 -0.000013 1.276343 11 6 0 0.991921 1.204487 -0.255839 12 1 0 1.313423 2.123301 0.201258 13 1 0 0.826839 1.276061 -1.315369 14 6 0 0.992009 -1.204231 -0.255925 15 1 0 0.826599 -1.275863 -1.315394 16 1 0 1.313208 -2.123115 0.201245 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6052726 3.9512553 2.4427762 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 231.0609383875 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) = -231.619104857 A.U. after 10 cycles Convg = 0.2990D-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 0.002696299 0.000105005 -0.001346465 2 1 -0.000097509 -0.000005477 -0.000123929 3 6 0.001992462 0.001400198 0.001634784 4 1 0.000283217 0.000472637 0.000129104 5 1 -0.000281861 0.000120445 -0.000500106 6 6 0.001965510 -0.001480132 0.001714733 7 1 -0.000315364 -0.000128417 -0.000501586 8 1 0.000272061 -0.000478469 0.000128186 9 6 -0.002707162 0.000098777 0.001356554 10 1 0.000100079 -0.000000676 0.000119692 11 6 -0.001994386 0.001404337 -0.001650180 12 1 -0.000289525 0.000466467 -0.000128081 13 1 0.000294276 0.000133595 0.000501764 14 6 -0.001968508 -0.001518163 -0.001692149 15 1 0.000316695 -0.000123873 0.000500024 16 1 -0.000266285 -0.000466254 -0.000142345 ------------------------------------------------------------------- Cartesian Forces: Max 0.002707162 RMS 0.001083348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002347841 RMS 0.000830607 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 --- -0.04107 0.00391 0.01613 0.01723 0.01742 Eigenvalues --- 0.01989 0.02068 0.02110 0.02203 0.02459 Eigenvalues --- 0.02488 0.02543 0.02748 0.02810 0.02993 Eigenvalues --- 0.03290 0.09743 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 0.32613 Eigenvalues --- 0.33105 0.33328 0.33638 0.34715 0.35723 Eigenvalues --- 0.36471 0.36485 0.36661 0.43866 0.44253 Eigenvalues --- 0.45392 0.459051000.000001000.000001000.00000 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 -0.10986 0.10967 0.15569 -0.02909 R6 R7 R8 R9 R10 1 -0.15476 0.02910 -0.00651 -0.00126 0.15582 R11 R12 R13 R14 R15 1 0.37770 0.21897 0.10119 0.21895 -0.02894 R16 R17 R18 R19 R20 1 0.10124 0.00110 0.00640 -0.15480 -0.37711 R21 R22 R23 R24 R25 1 -0.10120 -0.21921 0.02912 -0.10117 -0.21940 R26 R27 R28 R29 R30 1 -0.00003 -0.10985 0.10966 -0.00653 -0.00126 R31 R32 A1 A2 A3 1 0.00109 0.00639 0.01025 -0.00997 -0.00040 A4 A5 A6 A7 A8 1 0.05653 0.05680 0.02685 -0.05666 -0.05655 A9 A10 A11 A12 A13 1 -0.02654 0.01026 -0.00999 -0.00038 0.05655 A14 A15 A16 A17 A18 1 0.05679 0.02679 -0.05669 -0.05655 -0.02652 D1 D2 D3 D4 D5 1 -0.15805 0.11453 -0.16041 0.11217 0.11390 D6 D7 D8 D9 D10 1 -0.15811 0.11229 -0.15972 -0.15810 0.11438 D11 D12 D13 D14 D15 1 -0.16040 0.11207 0.11402 -0.15807 0.11236 D16 1 -0.15974 RFO step: Lambda0=2.870267565D-10 Lambda=-1.08958189D-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)= 0.02463611 RMS(Int)= 0.00019348 Iteration 2 RMS(Cart)= 0.00012478 RMS(Int)= 0.00003118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03286 0.00015 0.00000 0.00023 0.00023 2.03309 R2 2.62063 0.00225 0.00000 0.00669 0.00671 2.62734 R3 2.62026 0.00234 0.00000 0.00687 0.00690 2.62715 R4 5.10658 -0.00121 0.00000 -0.08826 -0.08826 5.01832 R5 5.27362 0.00034 0.00000 -0.03822 -0.03826 5.23536 R6 5.10615 -0.00118 0.00000 -0.08814 -0.08815 5.01801 R7 5.27273 0.00036 0.00000 -0.03805 -0.03810 5.23463 R8 2.03223 0.00068 0.00000 0.00170 0.00170 2.03393 R9 2.03088 -0.00081 0.00000 -0.00344 -0.00343 2.02745 R10 5.10671 -0.00121 0.00000 -0.08835 -0.08836 5.01835 R11 3.87200 -0.00098 0.00000 -0.08789 -0.08781 3.78420 R12 4.69133 -0.00071 0.00000 -0.09135 -0.09136 4.59997 R13 4.54421 0.00036 0.00000 -0.02418 -0.02417 4.52004 R14 4.69117 -0.00071 0.00000 -0.09113 -0.09114 4.60003 R15 5.27424 0.00034 0.00000 -0.03883 -0.03888 5.23536 R16 4.54452 0.00036 0.00000 -0.02456 -0.02455 4.51998 R17 2.03088 -0.00083 0.00000 -0.00346 -0.00345 2.02744 R18 2.03220 0.00068 0.00000 0.00171 0.00172 2.03392 R19 5.10623 -0.00119 0.00000 -0.08831 -0.08832 5.01792 R20 3.87163 -0.00097 0.00000 -0.08805 -0.08796 3.78367 R21 4.54348 0.00039 0.00000 -0.02424 -0.02423 4.51926 R22 4.69021 -0.00069 0.00000 -0.09059 -0.09060 4.59960 R23 5.27270 0.00035 0.00000 -0.03813 -0.03817 5.23453 R24 4.54346 0.00039 0.00000 -0.02421 -0.02421 4.51925 R25 4.69046 -0.00070 0.00000 -0.09092 -0.09093 4.59953 R26 2.03287 0.00015 0.00000 0.00022 0.00022 2.03309 R27 2.62061 0.00226 0.00000 0.00670 0.00673 2.62734 R28 2.62025 0.00235 0.00000 0.00688 0.00690 2.62715 R29 2.03224 0.00067 0.00000 0.00169 0.00170 2.03394 R30 2.03089 -0.00081 0.00000 -0.00344 -0.00343 2.02745 R31 2.03088 -0.00083 0.00000 -0.00345 -0.00344 2.02743 R32 2.03224 0.00067 0.00000 0.00167 0.00168 2.03392 A1 2.06264 -0.00047 0.00000 -0.00017 -0.00020 2.06244 A2 2.06278 -0.00048 0.00000 -0.00024 -0.00027 2.06251 A3 2.10450 0.00123 0.00000 -0.00216 -0.00214 2.10236 A4 2.07730 0.00034 0.00000 -0.00142 -0.00147 2.07583 A5 2.07651 0.00002 0.00000 -0.00145 -0.00147 2.07503 A6 1.99108 -0.00026 0.00000 -0.00546 -0.00551 1.98557 A7 2.07656 0.00002 0.00000 -0.00152 -0.00155 2.07501 A8 2.07746 0.00034 0.00000 -0.00153 -0.00158 2.07588 A9 1.99117 -0.00026 0.00000 -0.00555 -0.00561 1.98556 A10 2.06270 -0.00047 0.00000 -0.00021 -0.00024 2.06246 A11 2.06276 -0.00048 0.00000 -0.00023 -0.00026 2.06250 A12 2.10444 0.00124 0.00000 -0.00210 -0.00208 2.10235 A13 2.07739 0.00034 0.00000 -0.00148 -0.00153 2.07586 A14 2.07638 0.00003 0.00000 -0.00135 -0.00138 2.07500 A15 1.99113 -0.00027 0.00000 -0.00550 -0.00556 1.98557 A16 2.07664 0.00001 0.00000 -0.00159 -0.00162 2.07502 A17 2.07743 0.00035 0.00000 -0.00151 -0.00157 2.07587 A18 1.99118 -0.00026 0.00000 -0.00556 -0.00562 1.98556 D1 0.30789 -0.00011 0.00000 0.01058 0.01058 0.31847 D2 2.87702 -0.00001 0.00000 -0.00684 -0.00685 2.87017 D3 3.09854 0.00069 0.00000 0.00237 0.00235 3.10088 D4 -0.61552 0.00078 0.00000 -0.01505 -0.01508 -0.63060 D5 -2.87764 0.00001 0.00000 0.00724 0.00725 -2.87039 D6 -0.30792 0.00010 0.00000 -0.01076 -0.01076 -0.31868 D7 0.61492 -0.00079 0.00000 0.01544 0.01547 0.63039 D8 -3.09854 -0.00069 0.00000 -0.00256 -0.00254 -3.10108 D9 0.30815 -0.00011 0.00000 0.01034 0.01034 0.31849 D10 2.87730 -0.00002 0.00000 -0.00712 -0.00713 2.87018 D11 3.09872 0.00068 0.00000 0.00221 0.00220 3.10091 D12 -0.61531 0.00077 0.00000 -0.01524 -0.01527 -0.63058 D13 -2.87760 0.00001 0.00000 0.00718 0.00719 -2.87041 D14 -0.30776 0.00010 0.00000 -0.01093 -0.01094 -0.31870 D15 0.61503 -0.00079 0.00000 0.01530 0.01533 0.63035 D16 -3.09832 -0.00070 0.00000 -0.00282 -0.00280 -3.10112 Item Value Threshold Converged? Maximum Force 0.002348 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.077186 0.001800 NO RMS Displacement 0.024690 0.001200 NO Predicted change in Energy=-5.537938D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393123 -0.000271 -0.304817 2 1 0 -1.753752 -0.000383 -1.318438 3 6 0 -0.971823 1.206678 0.241802 4 1 0 -1.282623 2.125934 -0.223832 5 1 0 -0.851140 1.279986 1.305348 6 6 0 -0.971321 -1.206873 0.241930 7 1 0 -0.850428 -1.279897 1.305466 8 1 0 -1.281839 -2.126354 -0.223435 9 6 0 1.393024 0.000143 0.304826 10 1 0 1.753628 0.000231 1.318458 11 6 0 0.971382 1.206902 -0.241944 12 1 0 1.281900 2.126319 0.223567 13 1 0 0.850712 1.280015 -1.305509 14 6 0 0.971600 -1.206645 -0.241806 15 1 0 0.850731 -1.279823 -1.305333 16 1 0 1.282408 -2.125979 0.223657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075864 0.000000 3 C 1.390327 2.121971 0.000000 4 H 2.130614 2.437489 1.076311 0.000000 5 H 2.127307 3.055865 1.072879 1.800055 0.000000 6 C 1.390229 2.121925 2.413551 3.379563 2.707355 7 H 2.127198 3.055818 2.707245 3.758355 2.559883 8 H 2.130549 2.437517 3.379594 4.252289 3.758435 9 C 2.852066 3.540789 2.655598 3.457971 2.770436 10 H 3.540771 4.388045 3.169035 4.014486 2.902199 11 C 2.655579 3.169027 2.002512 2.434233 2.391869 12 H 3.457935 4.014452 2.434202 2.603257 2.537004 13 H 2.770435 2.902209 2.391900 2.537070 3.116549 14 C 2.655414 3.168872 3.136064 4.023423 3.449551 15 H 2.770048 2.901804 3.449350 4.161734 4.032945 16 H 3.457800 4.014285 4.023492 4.985820 4.162052 6 7 8 9 10 6 C 0.000000 7 H 1.072874 0.000000 8 H 1.076304 1.800039 0.000000 9 C 2.655366 2.769993 3.457736 0.000000 10 H 3.168810 2.901725 4.014207 1.075864 0.000000 11 C 3.136006 3.449295 4.023424 1.390326 2.121984 12 H 4.023370 4.161687 4.985759 2.130628 2.437532 13 H 3.449490 4.032892 4.161972 2.127288 3.055864 14 C 2.002234 2.391486 2.433966 1.390230 2.121919 15 H 2.391488 3.116122 2.536724 2.127207 3.055821 16 H 2.434005 2.536761 2.602931 2.130544 2.437500 11 12 13 14 15 11 C 0.000000 12 H 1.076313 0.000000 13 H 1.072883 1.800063 0.000000 14 C 2.413546 3.379572 2.707315 0.000000 15 H 2.707241 3.758357 2.559838 1.072872 0.000000 16 H 3.379588 4.252298 3.758391 1.076305 1.800037 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 -1.397824 -0.000749 -0.282262 2 1 0 -1.774786 -0.000945 -1.289923 3 6 0 -0.968178 1.206326 0.257538 4 1 0 -1.286791 2.125492 -0.202965 5 1 0 -0.830349 1.279629 1.318999 6 6 0 -0.966809 -1.207225 0.257535 7 1 0 -0.828720 -1.280254 1.318975 8 1 0 -1.284478 -2.126796 -0.202797 9 6 0 1.397811 0.000636 0.282276 10 1 0 1.774748 0.000808 1.289948 11 6 0 0.966955 1.207269 -0.257547 12 1 0 1.284627 2.126776 0.202932 13 1 0 0.829088 1.280387 -1.319019 14 6 0 0.968040 -1.206278 -0.257536 15 1 0 0.830026 -1.279452 -1.318974 16 1 0 1.286658 -2.125521 0.202797 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5800817 4.1008002 2.4974643 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 232.3826083015 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) = -231.619104211 A.U. after 11 cycles Convg = 0.6304D-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 -0.003102314 0.000087420 0.000872731 2 1 -0.000082865 -0.000001583 0.000096238 3 6 -0.001496147 -0.000622731 -0.003336623 4 1 -0.000619461 -0.000208493 0.000246016 5 1 0.000786765 -0.000020224 0.001035006 6 6 -0.001480594 0.000538711 -0.003273792 7 1 0.000766931 0.000015214 0.001042902 8 1 -0.000622431 0.000204575 0.000243225 9 6 0.003105026 0.000088061 -0.000874274 10 1 0.000082998 0.000000182 -0.000097044 11 6 0.001498266 -0.000617602 0.003333544 12 1 0.000620980 -0.000211049 -0.000246541 13 1 -0.000788534 -0.000018386 -0.001032010 14 6 0.001479145 0.000545239 0.003277432 15 1 -0.000766488 0.000016225 -0.001044316 16 1 0.000618723 0.000204442 -0.000242494 ------------------------------------------------------------------- Cartesian Forces: Max 0.003336623 RMS 0.001318514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001796904 RMS 0.000825003 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 0.00257 0.01611 0.01728 0.01745 Eigenvalues --- 0.02012 0.02067 0.02112 0.02205 0.02467 Eigenvalues --- 0.02518 0.02566 0.02782 0.02850 0.03141 Eigenvalues --- 0.03958 0.09833 0.13000 0.13492 0.14130 Eigenvalues --- 0.14720 0.14854 0.15293 0.15322 0.15480 Eigenvalues --- 0.15618 0.15893 0.18969 0.32312 0.32427 Eigenvalues --- 0.32735 0.32917 0.33558 0.34656 0.35646 Eigenvalues --- 0.36476 0.36485 0.36709 0.43876 0.44644 Eigenvalues --- 0.45294 0.458731000.000001000.000001000.00000 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 0.11006 -0.10990 -0.15488 0.02873 R6 R7 R8 R9 R10 1 0.15465 -0.02826 0.00654 0.00145 -0.15501 R11 R12 R13 R14 R15 1 -0.37714 -0.21949 -0.10173 -0.21947 0.02857 R16 R17 R18 R19 R20 1 -0.10175 -0.00129 -0.00643 0.15470 0.37748 R21 R22 R23 R24 R25 1 0.10225 0.22061 -0.02829 0.10222 0.22080 R26 R27 R28 R29 R30 1 0.00003 0.11005 -0.10990 0.00656 0.00146 R31 R32 A1 A2 A3 1 -0.00128 -0.00642 -0.01011 0.00981 0.00046 A4 A5 A6 A7 A8 1 -0.05823 -0.05776 -0.02805 0.05770 0.05832 A9 A10 A11 A12 A13 1 0.02784 -0.01012 0.00983 0.00043 -0.05826 A14 A15 A16 A17 A18 1 -0.05775 -0.02799 0.05773 0.05833 0.02784 D1 D2 D3 D4 D5 1 0.15707 -0.11403 0.15953 -0.11157 -0.11347 D6 D7 D8 D9 D10 1 0.15724 -0.11192 0.15879 0.15712 -0.11388 D11 D12 D13 D14 D15 1 0.15951 -0.11148 -0.11360 0.15719 -0.11198 D16 1 0.15881 RFO step: Lambda0=9.445527478D-09 Lambda=-5.01721031D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01487911 RMS(Int)= 0.00009978 Iteration 2 RMS(Cart)= 0.00008066 RMS(Int)= 0.00003804 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003804 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 2.62734 -0.00136 0.00000 -0.00106 -0.00103 2.62631 R3 2.62715 -0.00127 0.00000 -0.00099 -0.00096 2.62619 R4 5.01832 0.00159 0.00000 0.03172 0.03168 5.04999 R5 5.23536 -0.00034 0.00000 -0.00394 -0.00395 5.23141 R6 5.01801 0.00160 0.00000 0.03169 0.03165 5.04965 R7 5.23463 -0.00033 0.00000 -0.00386 -0.00386 5.23077 R8 2.03393 -0.00068 0.00000 -0.00103 -0.00102 2.03291 R9 2.02745 0.00180 0.00000 0.00367 0.00369 2.03114 R10 5.01835 0.00159 0.00000 0.03163 0.03159 5.04994 R11 3.78420 0.00042 0.00000 0.00673 0.00691 3.79111 R12 4.59997 0.00097 0.00000 0.02505 0.02502 4.62500 R13 4.52004 -0.00105 0.00000 -0.03319 -0.03322 4.48681 R14 4.60003 0.00097 0.00000 0.02499 0.02496 4.62500 R15 5.23536 -0.00034 0.00000 -0.00405 -0.00406 5.23130 R16 4.51998 -0.00104 0.00000 -0.03319 -0.03322 4.48676 R17 2.02744 0.00179 0.00000 0.00366 0.00368 2.03112 R18 2.03392 -0.00067 0.00000 -0.00101 -0.00100 2.03292 R19 5.01792 0.00160 0.00000 0.03179 0.03174 5.04966 R20 3.78367 0.00042 0.00000 0.00717 0.00735 3.79103 R21 4.51926 -0.00102 0.00000 -0.03237 -0.03240 4.48685 R22 4.59960 0.00096 0.00000 0.02512 0.02510 4.62470 R23 5.23453 -0.00033 0.00000 -0.00378 -0.00378 5.23075 R24 4.51925 -0.00102 0.00000 -0.03240 -0.03243 4.48683 R25 4.59953 0.00096 0.00000 0.02517 0.02515 4.62468 R26 2.03309 -0.00006 0.00000 -0.00008 -0.00008 2.03301 R27 2.62734 -0.00136 0.00000 -0.00105 -0.00102 2.62631 R28 2.62715 -0.00127 0.00000 -0.00099 -0.00096 2.62619 R29 2.03394 -0.00068 0.00000 -0.00104 -0.00103 2.03291 R30 2.02745 0.00180 0.00000 0.00367 0.00369 2.03114 R31 2.02743 0.00179 0.00000 0.00367 0.00369 2.03112 R32 2.03392 -0.00066 0.00000 -0.00102 -0.00100 2.03292 A1 2.06244 0.00034 0.00000 0.00051 0.00051 2.06295 A2 2.06251 0.00033 0.00000 0.00052 0.00052 2.06303 A3 2.10236 -0.00084 0.00000 -0.00161 -0.00162 2.10074 A4 2.07583 0.00001 0.00000 0.00080 0.00078 2.07662 A5 2.07503 -0.00020 0.00000 -0.00159 -0.00161 2.07343 A6 1.98557 0.00000 0.00000 -0.00039 -0.00038 1.98518 A7 2.07501 -0.00020 0.00000 -0.00153 -0.00154 2.07346 A8 2.07588 0.00001 0.00000 0.00081 0.00080 2.07667 A9 1.98556 0.00000 0.00000 -0.00038 -0.00038 1.98518 A10 2.06246 0.00034 0.00000 0.00049 0.00049 2.06296 A11 2.06250 0.00033 0.00000 0.00052 0.00052 2.06302 A12 2.10235 -0.00084 0.00000 -0.00160 -0.00161 2.10074 A13 2.07586 0.00001 0.00000 0.00078 0.00077 2.07662 A14 2.07500 -0.00020 0.00000 -0.00157 -0.00158 2.07342 A15 1.98557 0.00000 0.00000 -0.00039 -0.00039 1.98518 A16 2.07502 -0.00020 0.00000 -0.00155 -0.00156 2.07346 A17 2.07587 0.00001 0.00000 0.00081 0.00080 2.07667 A18 1.98556 0.00000 0.00000 -0.00039 -0.00039 1.98517 D1 0.31847 0.00014 0.00000 -0.00053 -0.00051 0.31796 D2 2.87017 -0.00020 0.00000 -0.00281 -0.00283 2.86734 D3 3.10088 -0.00032 0.00000 -0.00224 -0.00223 3.09866 D4 -0.63060 -0.00066 0.00000 -0.00452 -0.00455 -0.63515 D5 -2.87039 0.00019 0.00000 0.00286 0.00288 -2.86751 D6 -0.31868 -0.00015 0.00000 0.00073 0.00071 -0.31797 D7 0.63039 0.00065 0.00000 0.00457 0.00460 0.63500 D8 -3.10108 0.00031 0.00000 0.00244 0.00243 -3.09865 D9 0.31849 0.00014 0.00000 -0.00057 -0.00055 0.31794 D10 2.87018 -0.00020 0.00000 -0.00283 -0.00286 2.86732 D11 3.10091 -0.00032 0.00000 -0.00227 -0.00226 3.09865 D12 -0.63058 -0.00066 0.00000 -0.00453 -0.00457 -0.63515 D13 -2.87041 0.00019 0.00000 0.00289 0.00291 -2.86750 D14 -0.31870 -0.00015 0.00000 0.00072 0.00070 -0.31800 D15 0.63035 0.00065 0.00000 0.00460 0.00463 0.63498 D16 -3.10112 0.00031 0.00000 0.00243 0.00242 -3.09870 Item Value Threshold Converged? Maximum Force 0.001797 0.000450 NO RMS Force 0.000825 0.000300 NO Maximum Displacement 0.054789 0.001800 NO RMS Displacement 0.014870 0.001200 NO Predicted change in Energy=-2.535056D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407151 -0.000297 -0.310168 2 1 0 -1.782732 -0.000485 -1.318300 3 6 0 -0.976554 1.205653 0.229988 4 1 0 -1.292072 2.125265 -0.230497 5 1 0 -0.842923 1.278059 1.294021 6 6 0 -0.976146 -1.205866 0.230355 7 1 0 -0.842342 -1.277874 1.294383 8 1 0 -1.291305 -2.125773 -0.229794 9 6 0 1.407052 0.000145 0.310169 10 1 0 1.782621 0.000173 1.318305 11 6 0 0.976137 1.205914 -0.230142 12 1 0 1.291385 2.125668 0.230239 13 1 0 0.842517 1.278152 -1.294189 14 6 0 0.976392 -1.205608 -0.230219 15 1 0 0.842626 -1.277775 -1.294240 16 1 0 1.291832 -2.125370 0.230029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075821 0.000000 3 C 1.389784 2.121766 0.000000 4 H 2.130165 2.437801 1.075771 0.000000 5 H 2.127433 3.056491 1.074833 1.801013 0.000000 6 C 1.389722 2.121758 2.411519 3.377665 2.705368 7 H 2.127392 3.056496 2.705339 3.756177 2.555933 8 H 2.130148 2.437867 3.377702 4.251038 3.756212 9 C 2.881763 3.581429 2.672313 3.477603 2.768287 10 H 3.581421 4.434347 3.201666 4.045805 2.920114 11 C 2.672342 3.201695 2.006171 2.447443 2.374291 12 H 3.477623 4.045825 2.447442 2.624220 2.530878 13 H 2.768345 2.920176 2.374319 2.530911 3.088614 14 C 2.672162 3.201407 3.136873 4.029968 3.435378 15 H 2.768004 2.919684 3.435128 4.155619 4.009047 16 H 3.477393 4.045417 4.030048 4.995652 4.156030 6 7 8 9 10 6 C 0.000000 7 H 1.074823 0.000000 8 H 1.075775 1.801004 0.000000 9 C 2.672165 2.767992 3.477386 0.000000 10 H 3.201400 2.919659 4.045402 1.075821 0.000000 11 C 3.136901 3.435148 4.030066 1.389785 2.121771 12 H 4.029989 4.155634 4.995665 2.130168 2.437812 13 H 3.435420 4.009080 4.156060 2.127432 3.056493 14 C 2.006124 2.374326 2.447275 1.389722 2.121754 15 H 2.374341 3.088703 2.530970 2.127389 3.056490 16 H 2.447286 2.530967 2.623744 2.130144 2.437858 11 12 13 14 15 11 C 0.000000 12 H 1.075769 0.000000 13 H 1.074834 1.801013 0.000000 14 C 2.411523 3.377669 2.705369 0.000000 15 H 2.705336 3.756175 2.555928 1.074822 0.000000 16 H 3.377703 4.251038 3.756207 1.075775 1.800999 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 1.415122 0.000102 0.271264 2 1 0 1.818347 0.000077 1.268661 3 6 0 0.969479 1.205903 -0.256887 4 1 0 1.297325 2.125628 0.194674 5 1 0 0.806552 1.278206 -1.316837 6 6 0 0.969703 -1.205616 -0.257106 7 1 0 0.806642 -1.277728 -1.317037 8 1 0 1.297670 -2.125410 0.194234 9 6 0 -1.415110 -0.000240 -0.271271 10 1 0 -1.818324 -0.000376 -1.268672 11 6 0 -0.969788 1.205678 0.256889 12 1 0 -1.297850 2.125319 -0.194681 13 1 0 -0.806910 1.278019 1.316845 14 6 0 -0.969399 -1.205845 0.257110 15 1 0 -0.806338 -1.277909 1.317044 16 1 0 -1.297159 -2.125720 -0.194217 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5990926 4.0564948 2.4790237 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 232.0561675644 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) = -231.619249405 A.U. after 12 cycles Convg = 0.5071D-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 0.000726837 0.000040677 -0.000414603 2 1 0.000041610 -0.000004539 -0.000058467 3 6 -0.000545534 0.000104107 0.002010507 4 1 -0.000092529 0.000181465 -0.000104758 5 1 -0.000772578 0.000034912 -0.000287129 6 6 -0.000553619 -0.000143268 0.002001793 7 1 -0.000768522 -0.000034842 -0.000281276 8 1 -0.000099516 -0.000177056 -0.000103592 9 6 -0.000724154 0.000040832 0.000412687 10 1 -0.000041862 -0.000003594 0.000058883 11 6 0.000543984 0.000098360 -0.002011067 12 1 0.000093022 0.000182356 0.000105775 13 1 0.000770651 0.000035133 0.000288294 14 6 0.000557192 -0.000143005 -0.002002359 15 1 0.000767117 -0.000034328 0.000280811 16 1 0.000097901 -0.000177209 0.000104502 ------------------------------------------------------------------- Cartesian Forces: Max 0.002011067 RMS 0.000672239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000924898 RMS 0.000376351 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 --- -0.04095 0.00793 0.01611 0.01726 0.01742 Eigenvalues --- 0.02021 0.02069 0.02112 0.02209 0.02469 Eigenvalues --- 0.02541 0.02569 0.02787 0.02853 0.03155 Eigenvalues --- 0.05366 0.09606 0.13050 0.13461 0.14103 Eigenvalues --- 0.14627 0.14785 0.15217 0.15317 0.15449 Eigenvalues --- 0.15609 0.15849 0.18944 0.32251 0.32483 Eigenvalues --- 0.32947 0.33176 0.33566 0.34655 0.35683 Eigenvalues --- 0.36485 0.36488 0.37594 0.43836 0.45287 Eigenvalues --- 0.45355 0.458501000.000001000.000001000.00000 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 0.10995 -0.10977 -0.15502 0.02860 R6 R7 R8 R9 R10 1 0.15488 -0.02820 0.00642 0.00131 -0.15516 R11 R12 R13 R14 R15 1 -0.37777 -0.21905 -0.10146 -0.21903 0.02844 R16 R17 R18 R19 R20 1 -0.10148 -0.00122 -0.00630 0.15493 0.37808 R21 R22 R23 R24 R25 1 0.10183 0.22031 -0.02823 0.10179 0.22050 R26 R27 R28 R29 R30 1 0.00003 0.10994 -0.10976 0.00644 0.00132 R31 R32 A1 A2 A3 1 -0.00122 -0.00628 -0.01010 0.00983 0.00044 A4 A5 A6 A7 A8 1 -0.05770 -0.05822 -0.02864 0.05814 0.05776 A9 A10 A11 A12 A13 1 0.02840 -0.01011 0.00985 0.00041 -0.05773 A14 A15 A16 A17 A18 1 -0.05821 -0.02858 0.05818 0.05778 0.02840 D1 D2 D3 D4 D5 1 0.15727 -0.11368 0.15976 -0.11119 -0.11308 D6 D7 D8 D9 D10 1 0.15741 -0.11154 0.15895 0.15731 -0.11354 D11 D12 D13 D14 D15 1 0.15974 -0.11111 -0.11321 0.15736 -0.11160 D16 1 0.15897 RFO step: Lambda0=5.975925657D-11 Lambda=-1.58347584D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00752894 RMS(Int)= 0.00002455 Iteration 2 RMS(Cart)= 0.00002439 RMS(Int)= 0.00000886 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000886 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 2.62631 0.00041 0.00000 -0.00080 -0.00080 2.62551 R3 2.62619 0.00044 0.00000 -0.00079 -0.00079 2.62541 R4 5.04999 -0.00046 0.00000 0.01034 0.01033 5.06032 R5 5.23141 0.00028 0.00000 0.01738 0.01739 5.24881 R6 5.04965 -0.00044 0.00000 0.01047 0.01046 5.06012 R7 5.23077 0.00029 0.00000 0.01761 0.01763 5.24840 R8 2.03291 0.00028 0.00000 0.00034 0.00034 2.03325 R9 2.03114 -0.00092 0.00000 -0.00149 -0.00149 2.02965 R10 5.04994 -0.00046 0.00000 0.01042 0.01041 5.06035 R11 3.79111 0.00021 0.00000 0.03068 0.03069 3.82180 R12 4.62500 -0.00008 0.00000 0.02326 0.02326 4.64826 R13 4.48681 0.00086 0.00000 0.03618 0.03617 4.52298 R14 4.62500 -0.00008 0.00000 0.02326 0.02326 4.64826 R15 5.23130 0.00028 0.00000 0.01756 0.01758 5.24889 R16 4.48676 0.00086 0.00000 0.03626 0.03625 4.52301 R17 2.03112 -0.00092 0.00000 -0.00149 -0.00148 2.02964 R18 2.03292 0.00027 0.00000 0.00033 0.00033 2.03325 R19 5.04966 -0.00045 0.00000 0.01045 0.01044 5.06010 R20 3.79103 0.00021 0.00000 0.03053 0.03054 3.82156 R21 4.48685 0.00085 0.00000 0.03585 0.03584 4.52270 R22 4.62470 -0.00008 0.00000 0.02330 0.02330 4.64800 R23 5.23075 0.00029 0.00000 0.01760 0.01762 5.24837 R24 4.48683 0.00086 0.00000 0.03587 0.03586 4.52269 R25 4.62468 -0.00008 0.00000 0.02329 0.02329 4.64797 R26 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R27 2.62631 0.00041 0.00000 -0.00080 -0.00080 2.62551 R28 2.62619 0.00044 0.00000 -0.00078 -0.00078 2.62541 R29 2.03291 0.00028 0.00000 0.00034 0.00034 2.03325 R30 2.03114 -0.00092 0.00000 -0.00150 -0.00150 2.02965 R31 2.03112 -0.00092 0.00000 -0.00149 -0.00149 2.02963 R32 2.03292 0.00027 0.00000 0.00032 0.00032 2.03324 A1 2.06295 -0.00004 0.00000 -0.00025 -0.00026 2.06269 A2 2.06303 -0.00005 0.00000 -0.00028 -0.00028 2.06274 A3 2.10074 0.00016 0.00000 0.00342 0.00339 2.10413 A4 2.07662 -0.00006 0.00000 0.00031 0.00031 2.07692 A5 2.07343 0.00007 0.00000 0.00144 0.00142 2.07485 A6 1.98518 0.00005 0.00000 0.00151 0.00151 1.98669 A7 2.07346 0.00006 0.00000 0.00140 0.00138 2.07485 A8 2.07667 -0.00006 0.00000 0.00029 0.00029 2.07696 A9 1.98518 0.00005 0.00000 0.00152 0.00151 1.98669 A10 2.06296 -0.00004 0.00000 -0.00025 -0.00026 2.06270 A11 2.06302 -0.00005 0.00000 -0.00028 -0.00028 2.06274 A12 2.10074 0.00016 0.00000 0.00341 0.00338 2.10413 A13 2.07662 -0.00006 0.00000 0.00031 0.00031 2.07694 A14 2.07342 0.00007 0.00000 0.00143 0.00141 2.07483 A15 1.98518 0.00005 0.00000 0.00152 0.00151 1.98670 A16 2.07346 0.00006 0.00000 0.00140 0.00139 2.07485 A17 2.07667 -0.00006 0.00000 0.00029 0.00029 2.07696 A18 1.98517 0.00005 0.00000 0.00152 0.00152 1.98669 D1 0.31796 -0.00004 0.00000 -0.00326 -0.00327 0.31469 D2 2.86734 0.00008 0.00000 0.00313 0.00313 2.87047 D3 3.09866 0.00020 0.00000 0.00554 0.00554 3.10420 D4 -0.63515 0.00032 0.00000 0.01193 0.01194 -0.62321 D5 -2.86751 -0.00009 0.00000 -0.00312 -0.00312 -2.87062 D6 -0.31797 0.00004 0.00000 0.00318 0.00318 -0.31479 D7 0.63500 -0.00033 0.00000 -0.01192 -0.01193 0.62306 D8 -3.09865 -0.00020 0.00000 -0.00563 -0.00563 -3.10428 D9 0.31794 -0.00004 0.00000 -0.00323 -0.00323 0.31471 D10 2.86732 0.00008 0.00000 0.00317 0.00317 2.87049 D11 3.09865 0.00020 0.00000 0.00556 0.00557 3.10422 D12 -0.63515 0.00032 0.00000 0.01196 0.01197 -0.62318 D13 -2.86750 -0.00009 0.00000 -0.00311 -0.00311 -2.87061 D14 -0.31800 0.00004 0.00000 0.00320 0.00321 -0.31479 D15 0.63498 -0.00033 0.00000 -0.01190 -0.01191 0.62307 D16 -3.09870 -0.00020 0.00000 -0.00559 -0.00560 -3.10429 Item Value Threshold Converged? Maximum Force 0.000925 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.017281 0.001800 NO RMS Displacement 0.007530 0.001200 NO Predicted change in Energy=-8.011364D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406127 -0.000258 -0.308155 2 1 0 -1.777010 -0.000385 -1.318077 3 6 0 -0.983587 1.206453 0.235558 4 1 0 -1.298505 2.125580 -0.226720 5 1 0 -0.852061 1.278459 1.299083 6 6 0 -0.983160 -1.206675 0.235745 7 1 0 -0.851482 -1.278405 1.299263 8 1 0 -1.297784 -2.126018 -0.226298 9 6 0 1.406045 0.000169 0.308153 10 1 0 1.776936 0.000254 1.318071 11 6 0 0.983153 1.206697 -0.235698 12 1 0 1.297812 2.125975 0.226452 13 1 0 0.851589 1.278519 -1.299229 14 6 0 0.983424 -1.206432 -0.235613 15 1 0 0.851771 -1.278321 -1.299123 16 1 0 1.298322 -2.125629 0.226529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075870 0.000000 3 C 1.389358 2.121264 0.000000 4 H 2.130118 2.437162 1.075950 0.000000 5 H 2.127280 3.056223 1.074043 1.801389 0.000000 6 C 1.389306 2.121249 2.413129 3.378941 2.706245 7 H 2.127225 3.056208 2.706186 3.757070 2.556864 8 H 2.130093 2.437202 3.378964 4.251599 3.757116 9 C 2.878915 3.574418 2.677822 3.481099 2.777591 10 H 3.574424 4.424908 3.201131 4.044963 2.923319 11 C 2.677807 3.201108 2.022412 2.459754 2.393473 12 H 3.481087 4.044937 2.459753 2.635570 2.547700 13 H 2.777550 2.923266 2.393457 2.547684 3.107032 14 C 2.677699 3.200980 3.148515 4.038512 3.449489 15 H 2.777331 2.923007 3.449332 4.166567 4.023784 16 H 3.480968 4.044767 4.038559 5.002172 4.166813 6 7 8 9 10 6 C 0.000000 7 H 1.074037 0.000000 8 H 1.075948 1.801380 0.000000 9 C 2.677689 2.777316 3.480949 0.000000 10 H 3.200975 2.922997 4.044751 1.075869 0.000000 11 C 3.148494 3.449308 4.038534 1.389360 2.121272 12 H 4.038500 4.166557 5.002155 2.130127 2.437188 13 H 3.449441 4.023739 4.166757 2.127270 3.056221 14 C 2.022283 2.393304 2.459600 1.389308 2.121246 15 H 2.393308 3.106876 2.547573 2.127226 3.056205 16 H 2.459618 2.547588 2.635302 2.130090 2.437194 11 12 13 14 15 11 C 0.000000 12 H 1.075949 0.000000 13 H 1.074042 1.801389 0.000000 14 C 2.413129 3.378947 2.706223 0.000000 15 H 2.706187 3.757069 2.556840 1.074036 0.000000 16 H 3.378962 4.251605 3.757091 1.075946 1.801375 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 -1.412369 -0.000209 -0.277937 2 1 0 -1.804818 -0.000275 -1.279675 3 6 0 -0.978244 1.206465 0.256656 4 1 0 -1.302981 2.125623 -0.198715 5 1 0 -0.823946 1.278411 1.317121 6 6 0 -0.977863 -1.206663 0.256706 7 1 0 -0.823416 -1.278453 1.317153 8 1 0 -1.302339 -2.125976 -0.198534 9 6 0 1.412370 0.000131 0.277939 10 1 0 1.804828 0.000155 1.279674 11 6 0 0.977941 1.206696 -0.256656 12 1 0 1.302454 2.125944 0.198690 13 1 0 0.823607 1.278577 -1.317119 14 6 0 0.978164 -1.206433 -0.256704 15 1 0 0.823740 -1.278263 -1.317151 16 1 0 1.302878 -2.125661 0.198532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5886629 4.0300501 2.4696583 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 231.7008670962 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) = -231.619320955 A.U. after 13 cycles Convg = 0.1892D-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 -0.000124516 0.000044402 0.000072847 2 1 0.000041015 -0.000002235 -0.000001711 3 6 0.000084561 -0.000273358 -0.000164677 4 1 0.000075463 0.000026731 -0.000038898 5 1 0.000037789 0.000009119 0.000130422 6 6 0.000090689 0.000232054 -0.000143276 7 1 0.000029210 -0.000011603 0.000136680 8 1 0.000072406 -0.000027131 -0.000040111 9 6 0.000123845 0.000044843 -0.000073807 10 1 -0.000040934 -0.000001101 0.000002103 11 6 -0.000084365 -0.000275230 0.000164928 12 1 -0.000074937 0.000026624 0.000039690 13 1 -0.000036946 0.000010523 -0.000131633 14 6 -0.000089896 0.000236005 0.000143342 15 1 -0.000029972 -0.000011193 -0.000137247 16 1 -0.000073412 -0.000028450 0.000041347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275230 RMS 0.000106371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000195057 RMS 0.000075180 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 0.01612 0.01726 0.01743 Eigenvalues --- 0.02043 0.02068 0.02111 0.02206 0.02462 Eigenvalues --- 0.02548 0.02560 0.02772 0.02838 0.03169 Eigenvalues --- 0.05368 0.09751 0.13069 0.13500 0.14139 Eigenvalues --- 0.14691 0.14845 0.15261 0.15320 0.15479 Eigenvalues --- 0.15622 0.15875 0.19020 0.32295 0.32499 Eigenvalues --- 0.32921 0.33140 0.33630 0.34670 0.35681 Eigenvalues --- 0.36485 0.36488 0.37595 0.43862 0.45354 Eigenvalues --- 0.45417 0.458971000.000001000.000001000.00000 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 -0.10994 0.10978 0.15515 -0.02864 R6 R7 R8 R9 R10 1 -0.15434 0.02865 -0.00651 -0.00133 0.15529 R11 R12 R13 R14 R15 1 0.37781 0.21966 0.10180 0.21964 -0.02848 R16 R17 R18 R19 R20 1 0.10183 0.00123 0.00636 -0.15439 -0.37712 R21 R22 R23 R24 R25 1 -0.10160 -0.21975 0.02867 -0.10157 -0.21995 R26 R27 R28 R29 R30 1 -0.00003 -0.10994 0.10978 -0.00653 -0.00134 R31 R32 A1 A2 A3 1 0.00122 0.00635 0.01021 -0.00997 -0.00034 A4 A5 A6 A7 A8 1 0.05762 0.05764 0.02792 -0.05754 -0.05765 A9 A10 A11 A12 A13 1 -0.02768 0.01022 -0.00999 -0.00031 0.05765 A14 A15 A16 A17 A18 1 0.05763 0.02786 -0.05758 -0.05766 -0.02768 D1 D2 D3 D4 D5 1 -0.15757 0.11407 -0.15982 0.11182 0.11347 D6 D7 D8 D9 D10 1 -0.15757 0.11175 -0.15929 -0.15761 0.11392 D11 D12 D13 D14 D15 1 -0.15980 0.11173 0.11360 -0.15752 0.11181 D16 1 -0.15931 RFO step: Lambda0=1.550294601D-09 Lambda=-3.34677526D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117945 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000042 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 2.62551 -0.00019 0.00000 -0.00024 -0.00024 2.62527 R3 2.62541 -0.00015 0.00000 -0.00020 -0.00020 2.62521 R4 5.06032 0.00001 0.00000 -0.00145 -0.00145 5.05887 R5 5.24881 -0.00006 0.00000 -0.00082 -0.00082 5.24799 R6 5.06012 0.00002 0.00000 -0.00138 -0.00138 5.05874 R7 5.24840 -0.00005 0.00000 -0.00069 -0.00069 5.24771 R8 2.03325 0.00005 0.00000 0.00013 0.00013 2.03338 R9 2.02965 0.00015 0.00000 0.00041 0.00041 2.03005 R10 5.06035 0.00001 0.00000 -0.00149 -0.00149 5.05886 R11 3.82180 0.00000 0.00000 -0.00316 -0.00316 3.81865 R12 4.64826 -0.00006 0.00000 -0.00493 -0.00493 4.64333 R13 4.52298 0.00001 0.00000 -0.00183 -0.00183 4.52115 R14 4.64826 -0.00006 0.00000 -0.00494 -0.00494 4.64332 R15 5.24889 -0.00006 0.00000 -0.00088 -0.00088 5.24800 R16 4.52301 0.00001 0.00000 -0.00185 -0.00185 4.52116 R17 2.02964 0.00014 0.00000 0.00041 0.00041 2.03005 R18 2.03325 0.00006 0.00000 0.00013 0.00014 2.03338 R19 5.06010 0.00002 0.00000 -0.00134 -0.00134 5.05876 R20 3.82156 0.00000 0.00000 -0.00300 -0.00300 3.81856 R21 4.52270 0.00002 0.00000 -0.00168 -0.00168 4.52102 R22 4.64800 -0.00006 0.00000 -0.00483 -0.00483 4.64318 R23 5.24837 -0.00005 0.00000 -0.00065 -0.00065 5.24771 R24 4.52269 0.00002 0.00000 -0.00168 -0.00168 4.52101 R25 4.64797 -0.00006 0.00000 -0.00476 -0.00476 4.64321 R26 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R27 2.62551 -0.00020 0.00000 -0.00024 -0.00024 2.62527 R28 2.62541 -0.00015 0.00000 -0.00020 -0.00020 2.62521 R29 2.03325 0.00005 0.00000 0.00013 0.00013 2.03338 R30 2.02965 0.00015 0.00000 0.00041 0.00041 2.03005 R31 2.02963 0.00015 0.00000 0.00042 0.00042 2.03005 R32 2.03324 0.00006 0.00000 0.00014 0.00014 2.03338 A1 2.06269 0.00007 0.00000 0.00017 0.00017 2.06286 A2 2.06274 0.00006 0.00000 0.00015 0.00015 2.06289 A3 2.10413 -0.00016 0.00000 -0.00115 -0.00115 2.10298 A4 2.07692 0.00000 0.00000 0.00011 0.00011 2.07703 A5 2.07485 0.00002 0.00000 -0.00001 -0.00001 2.07484 A6 1.98669 -0.00002 0.00000 -0.00004 -0.00004 1.98665 A7 2.07485 0.00003 0.00000 0.00000 0.00000 2.07485 A8 2.07696 0.00000 0.00000 0.00010 0.00010 2.07706 A9 1.98669 -0.00001 0.00000 -0.00003 -0.00003 1.98666 A10 2.06270 0.00006 0.00000 0.00016 0.00016 2.06286 A11 2.06274 0.00006 0.00000 0.00015 0.00015 2.06289 A12 2.10413 -0.00016 0.00000 -0.00115 -0.00115 2.10297 A13 2.07694 0.00000 0.00000 0.00010 0.00010 2.07703 A14 2.07483 0.00002 0.00000 0.00000 0.00000 2.07483 A15 1.98670 -0.00002 0.00000 -0.00004 -0.00004 1.98666 A16 2.07485 0.00003 0.00000 0.00000 0.00000 2.07485 A17 2.07696 0.00000 0.00000 0.00010 0.00010 2.07706 A18 1.98669 -0.00001 0.00000 -0.00003 -0.00003 1.98666 D1 0.31469 0.00001 0.00000 0.00069 0.00069 0.31539 D2 2.87047 0.00003 0.00000 0.00078 0.00078 2.87125 D3 3.10420 -0.00009 0.00000 -0.00193 -0.00193 3.10227 D4 -0.62321 -0.00007 0.00000 -0.00184 -0.00184 -0.62505 D5 -2.87062 -0.00003 0.00000 -0.00074 -0.00074 -2.87137 D6 -0.31479 -0.00002 0.00000 -0.00064 -0.00064 -0.31542 D7 0.62306 0.00007 0.00000 0.00188 0.00188 0.62494 D8 -3.10428 0.00008 0.00000 0.00198 0.00198 -3.10230 D9 0.31471 0.00001 0.00000 0.00069 0.00069 0.31540 D10 2.87049 0.00003 0.00000 0.00078 0.00078 2.87127 D11 3.10422 -0.00009 0.00000 -0.00194 -0.00194 3.10227 D12 -0.62318 -0.00007 0.00000 -0.00186 -0.00185 -0.62504 D13 -2.87061 -0.00003 0.00000 -0.00076 -0.00076 -2.87136 D14 -0.31479 -0.00002 0.00000 -0.00063 -0.00063 -0.31542 D15 0.62307 0.00007 0.00000 0.00188 0.00188 0.62495 D16 -3.10429 0.00008 0.00000 0.00200 0.00200 -3.10229 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.004005 0.001800 NO RMS Displacement 0.001180 0.001200 YES Predicted change in Energy=-1.672218D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406388 -0.000246 -0.308073 2 1 0 -1.776323 -0.000369 -1.318326 3 6 0 -0.982713 1.205944 0.235590 4 1 0 -1.296385 2.125487 -0.226868 5 1 0 -0.851387 1.277912 1.299359 6 6 0 -0.982340 -1.206189 0.235773 7 1 0 -0.850892 -1.277923 1.299541 8 1 0 -1.295727 -2.125924 -0.226497 9 6 0 1.406309 0.000194 0.308066 10 1 0 1.776241 0.000290 1.318320 11 6 0 0.982291 1.206200 -0.235736 12 1 0 1.295705 2.125888 0.226608 13 1 0 0.850936 1.277999 -1.299513 14 6 0 0.982598 -1.205930 -0.235642 15 1 0 0.851176 -1.277827 -1.299402 16 1 0 1.296235 -2.125524 0.226741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389231 2.121240 0.000000 4 H 2.130126 2.437393 1.076019 0.000000 5 H 2.127334 3.056433 1.074258 1.801604 0.000000 6 C 1.389202 2.121234 2.412132 3.378272 2.705387 7 H 2.127311 3.056434 2.705358 3.756539 2.555835 8 H 2.130119 2.437426 3.378290 4.251411 3.756564 9 C 2.879391 3.574115 2.677034 3.479595 2.777124 10 H 3.574112 4.424095 3.199646 4.042907 2.921833 11 C 2.677038 3.199650 2.020740 2.457140 2.392496 12 H 3.479602 4.042913 2.457146 2.631458 2.545557 13 H 2.777117 2.921827 2.392489 2.545544 3.106774 14 C 2.676971 3.199567 3.146687 4.036357 3.448072 15 H 2.776967 2.921646 3.447966 4.164720 4.022945 16 H 3.479512 4.042788 4.036380 4.999854 4.164874 6 7 8 9 10 6 C 0.000000 7 H 1.074256 0.000000 8 H 1.076019 1.801603 0.000000 9 C 2.676981 2.776970 3.479530 0.000000 10 H 3.199573 2.921645 4.042800 1.075855 0.000000 11 C 3.146699 3.447971 4.036397 1.389231 2.121242 12 H 4.036373 4.164732 4.999872 2.130127 2.437400 13 H 3.448071 4.022939 4.164879 2.127331 3.056433 14 C 2.020696 2.392416 2.457079 1.389202 2.121234 15 H 2.392420 3.106693 2.545503 2.127313 3.056435 16 H 2.457064 2.545483 2.631291 2.130119 2.437425 11 12 13 14 15 11 C 0.000000 12 H 1.076019 0.000000 13 H 1.074258 1.801605 0.000000 14 C 2.412129 3.378271 2.705376 0.000000 15 H 2.705359 3.756539 2.555827 1.074256 0.000000 16 H 3.378288 4.251412 3.756556 1.076021 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 0.000056 -0.277695 2 1 0 -1.804276 0.000067 -1.279743 3 6 0 -0.977126 1.206129 0.256779 4 1 0 -1.300505 2.125762 -0.198762 5 1 0 -0.822896 1.278008 1.317475 6 6 0 -0.977233 -1.206004 0.256821 7 1 0 -0.822909 -1.277827 1.317505 8 1 0 -1.300692 -2.125649 -0.198641 9 6 0 1.412661 -0.000101 0.277696 10 1 0 1.804275 -0.000139 1.279745 11 6 0 0.977267 1.206021 -0.256778 12 1 0 1.300754 2.125619 0.198757 13 1 0 0.823035 1.277910 -1.317473 14 6 0 0.977092 -1.206108 -0.256823 15 1 0 0.822765 -1.277916 -1.317508 16 1 0 1.300435 -2.125793 0.198644 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911955 4.0329178 2.4715637 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 231.7570143657 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 = 0.5277D-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 0.000054030 0.000019084 -0.000001617 2 1 -0.000004234 -0.000001727 0.000007556 3 6 0.000018315 0.000069337 -0.000028144 4 1 -0.000006824 -0.000011007 0.000030930 5 1 -0.000003417 0.000000106 -0.000018248 6 6 0.000016777 -0.000085431 -0.000018769 7 1 -0.000008515 -0.000000871 -0.000016276 8 1 -0.000007983 0.000011972 0.000030328 9 6 -0.000055022 0.000018445 0.000001743 10 1 0.000004439 -0.000001454 -0.000007602 11 6 -0.000018992 0.000067893 0.000027796 12 1 0.000006563 -0.000010673 -0.000030615 13 1 0.000004003 0.000000668 0.000018012 14 6 -0.000016282 -0.000088455 0.000019442 15 1 0.000008369 -0.000000661 0.000016642 16 1 0.000008773 0.000012774 -0.000031179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088455 RMS 0.000029162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060468 RMS 0.000022879 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 --- -0.04101 0.00533 0.01611 0.01725 0.01743 Eigenvalues --- 0.02068 0.02097 0.02112 0.02206 0.02464 Eigenvalues --- 0.02558 0.02583 0.02773 0.02838 0.03423 Eigenvalues --- 0.05365 0.09743 0.13091 0.13496 0.14137 Eigenvalues --- 0.14685 0.14836 0.15268 0.15320 0.15473 Eigenvalues --- 0.15619 0.15874 0.19251 0.32303 0.32502 Eigenvalues --- 0.32924 0.33135 0.33771 0.34672 0.35681 Eigenvalues --- 0.36485 0.36488 0.37594 0.43870 0.45349 Eigenvalues --- 0.45659 0.458851000.000001000.000001000.00000 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 -0.00001 -0.11000 0.10966 0.15538 -0.02868 R6 R7 R8 R9 R10 1 -0.15436 0.02869 -0.00644 -0.00126 0.15550 R11 R12 R13 R14 R15 1 0.37778 0.21916 0.10171 0.21913 -0.02853 R16 R17 R18 R19 R20 1 0.10173 0.00129 0.00643 -0.15439 -0.37724 R21 R22 R23 R24 R25 1 -0.10171 -0.22023 0.02873 -0.10168 -0.22039 R26 R27 R28 R29 R30 1 0.00000 -0.11000 0.10965 -0.00646 -0.00127 R31 R32 A1 A2 A3 1 0.00129 0.00642 0.01023 -0.00984 -0.00060 A4 A5 A6 A7 A8 1 0.05750 0.05773 0.02799 -0.05745 -0.05768 A9 A10 A11 A12 A13 1 -0.02756 0.01024 -0.00986 -0.00057 0.05753 A14 A15 A16 A17 A18 1 0.05771 0.02794 -0.05748 -0.05769 -0.02756 D1 D2 D3 D4 D5 1 -0.15756 0.11425 -0.16019 0.11162 0.11323 D6 D7 D8 D9 D10 1 -0.15751 0.11188 -0.15886 -0.15760 0.11411 D11 D12 D13 D14 D15 1 -0.16017 0.11154 0.11336 -0.15746 0.11194 D16 1 -0.15888 RFO step: Lambda0=3.469783141D-11 Lambda=-2.72725532D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026498 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 2.62527 0.00005 0.00000 0.00015 0.00015 2.62542 R3 2.62521 0.00006 0.00000 0.00018 0.00018 2.62539 R4 5.05887 -0.00002 0.00000 -0.00112 -0.00112 5.05775 R5 5.24799 0.00001 0.00000 -0.00080 -0.00080 5.24719 R6 5.05874 -0.00001 0.00000 -0.00102 -0.00102 5.05773 R7 5.24771 0.00001 0.00000 -0.00060 -0.00060 5.24710 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 5.05886 -0.00002 0.00000 -0.00109 -0.00109 5.05777 R11 3.81865 -0.00002 0.00000 -0.00147 -0.00147 3.81717 R12 4.64333 0.00000 0.00000 -0.00061 -0.00061 4.64272 R13 4.52115 -0.00001 0.00000 -0.00106 -0.00106 4.52009 R14 4.64332 0.00000 0.00000 -0.00058 -0.00058 4.64274 R15 5.24800 0.00001 0.00000 -0.00080 -0.00080 5.24720 R16 4.52116 -0.00001 0.00000 -0.00108 -0.00108 4.52008 R17 2.03005 -0.00002 0.00000 -0.00006 -0.00006 2.02999 R18 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R19 5.05876 -0.00001 0.00000 -0.00106 -0.00106 5.05770 R20 3.81856 -0.00002 0.00000 -0.00145 -0.00145 3.81712 R21 4.52102 -0.00001 0.00000 -0.00101 -0.00101 4.52001 R22 4.64318 0.00001 0.00000 -0.00048 -0.00048 4.64270 R23 5.24771 0.00001 0.00000 -0.00062 -0.00062 5.24709 R24 4.52101 -0.00001 0.00000 -0.00099 -0.00099 4.52002 R25 4.64321 0.00000 0.00000 -0.00054 -0.00054 4.64267 R26 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R27 2.62527 0.00005 0.00000 0.00015 0.00015 2.62542 R28 2.62521 0.00006 0.00000 0.00018 0.00018 2.62540 R29 2.03338 -0.00002 0.00000 -0.00009 -0.00009 2.03329 R30 2.03005 -0.00001 0.00000 -0.00006 -0.00006 2.02999 R31 2.03005 -0.00002 0.00000 -0.00006 -0.00006 2.02999 R32 2.03338 -0.00003 0.00000 -0.00010 -0.00010 2.03328 A1 2.06286 -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 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A7 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A8 2.07706 0.00002 0.00000 -0.00001 -0.00001 2.07705 A9 1.98666 -0.00001 0.00000 -0.00022 -0.00022 1.98644 A10 2.06286 -0.00002 0.00000 -0.00007 -0.00007 2.06279 A11 2.06289 -0.00003 0.00000 -0.00009 -0.00009 2.06280 A12 2.10297 0.00006 0.00000 0.00021 0.00021 2.10318 A13 2.07703 0.00002 0.00000 0.00001 0.00001 2.07705 A14 2.07483 -0.00002 0.00000 -0.00018 -0.00018 2.07465 A15 1.98666 -0.00001 0.00000 -0.00022 -0.00022 1.98644 A16 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A17 2.07706 0.00002 0.00000 -0.00001 -0.00001 2.07705 A18 1.98666 -0.00001 0.00000 -0.00022 -0.00022 1.98644 D1 0.31539 0.00000 0.00000 0.00031 0.00031 0.31570 D2 2.87125 -0.00001 0.00000 -0.00045 -0.00045 2.87080 D3 3.10227 0.00003 0.00000 0.00046 0.00046 3.10273 D4 -0.62505 0.00001 0.00000 -0.00030 -0.00030 -0.62535 D5 -2.87137 0.00001 0.00000 0.00054 0.00054 -2.87082 D6 -0.31542 0.00000 0.00000 -0.00031 -0.00030 -0.31573 D7 0.62494 -0.00002 0.00000 0.00039 0.00039 0.62533 D8 -3.10230 -0.00003 0.00000 -0.00046 -0.00046 -3.10276 D9 0.31540 0.00000 0.00000 0.00030 0.00030 0.31570 D10 2.87127 -0.00001 0.00000 -0.00047 -0.00047 2.87079 D11 3.10227 0.00003 0.00000 0.00046 0.00046 3.10274 D12 -0.62504 0.00001 0.00000 -0.00032 -0.00032 -0.62536 D13 -2.87136 0.00001 0.00000 0.00053 0.00053 -2.87083 D14 -0.31542 0.00000 0.00000 -0.00032 -0.00032 -0.31573 D15 0.62495 -0.00002 0.00000 0.00037 0.00037 0.62532 D16 -3.10229 -0.00003 0.00000 -0.00048 -0.00048 -3.10277 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000711 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-1.363306D-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) 2.7771 -DE/DX = 0.0 ! ! R6 R(1,14) 2.677 -DE/DX = 0.0 ! ! R7 R(1,15) 2.777 -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(3,11) 2.0207 -DE/DX = 0.0 ! ! R12 R(3,12) 2.4571 -DE/DX = 0.0 ! ! R13 R(3,13) 2.3925 -DE/DX = 0.0 ! ! R14 R(4,11) 2.4571 -DE/DX = 0.0 ! ! R15 R(5,9) 2.7771 -DE/DX = 0.0 ! ! R16 R(5,11) 2.3925 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R18 R(6,8) 1.076 -DE/DX = 0.0 ! ! R19 R(6,9) 2.677 -DE/DX = 0.0 ! ! R20 R(6,14) 2.0207 -DE/DX = 0.0 ! ! R21 R(6,15) 2.3924 -DE/DX = 0.0 ! ! R22 R(6,16) 2.4571 -DE/DX = 0.0 ! ! R23 R(7,9) 2.777 -DE/DX = 0.0 ! ! R24 R(7,14) 2.3924 -DE/DX = 0.0 ! ! R25 R(8,14) 2.4571 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R27 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R28 R(9,14) 1.3892 -DE/DX = 0.0001 ! ! R29 R(11,12) 1.076 -DE/DX = 0.0 ! ! R30 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R31 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R32 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1929 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1948 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4917 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 119.0051 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8794 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8269 -DE/DX = 0.0 ! ! A7 A(1,6,7) 118.8799 -DE/DX = 0.0 ! ! A8 A(1,6,8) 119.0068 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8271 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1931 -DE/DX = 0.0 ! ! A11 A(10,9,14) 118.1947 -DE/DX = 0.0 ! ! A12 A(11,9,14) 120.4915 -DE/DX = 0.0001 ! ! A13 A(9,11,12) 119.0053 -DE/DX = 0.0 ! ! A14 A(9,11,13) 118.8792 -DE/DX = 0.0 ! ! A15 A(12,11,13) 113.8271 -DE/DX = 0.0 ! ! A16 A(9,14,15) 118.8801 -DE/DX = 0.0 ! ! A17 A(9,14,16) 119.0068 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.827 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0702 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5106 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.747 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.8126 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -164.5171 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -18.0723 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 35.8064 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -177.7488 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) 18.0709 -DE/DX = 0.0 ! ! D10 D(10,9,11,13) 164.5115 -DE/DX = 0.0 ! ! D11 D(14,9,11,12) 177.7473 -DE/DX = 0.0 ! ! D12 D(14,9,11,13) -35.8121 -DE/DX = 0.0 ! ! D13 D(10,9,14,15) -164.5169 -DE/DX = 0.0 ! ! D14 D(10,9,14,16) -18.072 -DE/DX = 0.0 ! ! D15 D(11,9,14,15) 35.807 -DE/DX = 0.0 ! ! D16 D(11,9,14,16) -177.7481 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406388 -0.000246 -0.308073 2 1 0 -1.776323 -0.000369 -1.318326 3 6 0 -0.982713 1.205944 0.235590 4 1 0 -1.296385 2.125487 -0.226868 5 1 0 -0.851387 1.277912 1.299359 6 6 0 -0.982340 -1.206189 0.235773 7 1 0 -0.850892 -1.277923 1.299541 8 1 0 -1.295727 -2.125924 -0.226497 9 6 0 1.406309 0.000194 0.308066 10 1 0 1.776241 0.000290 1.318320 11 6 0 0.982291 1.206200 -0.235736 12 1 0 1.295705 2.125888 0.226608 13 1 0 0.850936 1.277999 -1.299513 14 6 0 0.982598 -1.205930 -0.235642 15 1 0 0.851176 -1.277827 -1.299402 16 1 0 1.296235 -2.125524 0.226741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389231 2.121240 0.000000 4 H 2.130126 2.437393 1.076019 0.000000 5 H 2.127334 3.056433 1.074258 1.801604 0.000000 6 C 1.389202 2.121234 2.412132 3.378272 2.705387 7 H 2.127311 3.056434 2.705358 3.756539 2.555835 8 H 2.130119 2.437426 3.378290 4.251411 3.756564 9 C 2.879391 3.574115 2.677034 3.479595 2.777124 10 H 3.574112 4.424095 3.199646 4.042907 2.921833 11 C 2.677038 3.199650 2.020740 2.457140 2.392496 12 H 3.479602 4.042913 2.457146 2.631458 2.545557 13 H 2.777117 2.921827 2.392489 2.545544 3.106774 14 C 2.676971 3.199567 3.146687 4.036357 3.448072 15 H 2.776967 2.921646 3.447966 4.164720 4.022945 16 H 3.479512 4.042788 4.036380 4.999854 4.164874 6 7 8 9 10 6 C 0.000000 7 H 1.074256 0.000000 8 H 1.076019 1.801603 0.000000 9 C 2.676981 2.776970 3.479530 0.000000 10 H 3.199573 2.921645 4.042800 1.075855 0.000000 11 C 3.146699 3.447971 4.036397 1.389231 2.121242 12 H 4.036373 4.164732 4.999872 2.130127 2.437400 13 H 3.448071 4.022939 4.164879 2.127331 3.056433 14 C 2.020696 2.392416 2.457079 1.389202 2.121234 15 H 2.392420 3.106693 2.545503 2.127313 3.056435 16 H 2.457064 2.545483 2.631291 2.130119 2.437425 11 12 13 14 15 11 C 0.000000 12 H 1.076019 0.000000 13 H 1.074258 1.801605 0.000000 14 C 2.412129 3.378271 2.705376 0.000000 15 H 2.705359 3.756539 2.555827 1.074256 0.000000 16 H 3.378288 4.251412 3.756556 1.076021 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 0.000056 -0.277695 2 1 0 -1.804276 0.000067 -1.279743 3 6 0 -0.977126 1.206129 0.256779 4 1 0 -1.300505 2.125762 -0.198762 5 1 0 -0.822896 1.278008 1.317475 6 6 0 -0.977233 -1.206004 0.256821 7 1 0 -0.822909 -1.277827 1.317505 8 1 0 -1.300692 -2.125649 -0.198641 9 6 0 1.412661 -0.000101 0.277696 10 1 0 1.804275 -0.000139 1.279745 11 6 0 0.977267 1.206021 -0.256778 12 1 0 1.300754 2.125619 0.198757 13 1 0 0.823035 1.277910 -1.317473 14 6 0 0.977092 -1.206108 -0.256823 15 1 0 0.822765 -1.277916 -1.317508 16 1 0 1.300435 -2.125793 0.198644 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911955 4.0329178 2.4715637 ********************************************************************** 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 -- 0.14420 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37756 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 1.09162 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26119 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 2.00051 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303674 0.407697 0.438440 -0.044494 -0.049729 0.438441 2 H 0.407697 0.468709 -0.042371 -0.002378 0.002274 -0.042372 3 C 0.438440 -0.042371 5.373068 0.387643 0.397084 -0.112912 4 H -0.044494 -0.002378 0.387643 0.471785 -0.024066 0.003388 5 H -0.049729 0.002274 0.397084 -0.024066 0.474367 0.000555 6 C 0.438441 -0.042372 -0.112912 0.003388 0.000555 5.373118 7 H -0.049729 0.002274 0.000555 -0.000042 0.001855 0.397088 8 H -0.044493 -0.002378 0.003388 -0.000062 -0.000042 0.387645 9 C -0.052594 0.000010 -0.055758 0.001082 -0.006379 -0.055768 10 H 0.000010 0.000004 0.000217 -0.000016 0.000397 0.000216 11 C -0.055757 0.000217 0.093353 -0.010559 -0.020982 -0.018473 12 H 0.001082 -0.000016 -0.010558 -0.000292 -0.000563 0.000187 13 H -0.006379 0.000397 -0.020983 -0.000563 0.000958 0.000461 14 C -0.055769 0.000216 -0.018474 0.000187 0.000461 0.093326 15 H -0.006382 0.000398 0.000461 -0.000011 -0.000005 -0.020987 16 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010561 7 8 9 10 11 12 1 C -0.049729 -0.044493 -0.052594 0.000010 -0.055757 0.001082 2 H 0.002274 -0.002378 0.000010 0.000004 0.000217 -0.000016 3 C 0.000555 0.003388 -0.055758 0.000217 0.093353 -0.010558 4 H -0.000042 -0.000062 0.001082 -0.000016 -0.010559 -0.000292 5 H 0.001855 -0.000042 -0.006379 0.000397 -0.020982 -0.000563 6 C 0.397088 0.387645 -0.055768 0.000216 -0.018473 0.000187 7 H 0.474363 -0.024064 -0.006381 0.000398 0.000461 -0.000011 8 H -0.024064 0.471777 0.001082 -0.000016 0.000187 0.000000 9 C -0.006381 0.001082 5.303674 0.407697 0.438439 -0.044494 10 H 0.000398 -0.000016 0.407697 0.468710 -0.042371 -0.002378 11 C 0.000461 0.000187 0.438439 -0.042371 5.373067 0.387643 12 H -0.000011 0.000000 -0.044494 -0.002378 0.387643 0.471784 13 H -0.000005 -0.000011 -0.049729 0.002274 0.397084 -0.024065 14 C -0.020988 -0.010560 0.438442 -0.042372 -0.112913 0.003388 15 H 0.000958 -0.000563 -0.049729 0.002274 0.000555 -0.000042 16 H -0.000563 -0.000292 -0.044493 -0.002378 0.003388 -0.000062 13 14 15 16 1 C -0.006379 -0.055769 -0.006382 0.001082 2 H 0.000397 0.000216 0.000398 -0.000016 3 C -0.020983 -0.018474 0.000461 0.000187 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000958 0.000461 -0.000005 -0.000011 6 C 0.000461 0.093326 -0.020987 -0.010561 7 H -0.000005 -0.020988 0.000958 -0.000563 8 H -0.000011 -0.010560 -0.000563 -0.000292 9 C -0.049729 0.438442 -0.049729 -0.044493 10 H 0.002274 -0.042372 0.002274 -0.002378 11 C 0.397084 -0.112913 0.000555 0.003388 12 H -0.024065 0.003388 -0.000042 -0.000062 13 H 0.474368 0.000555 0.001855 -0.000042 14 C 0.000555 5.373119 0.397088 0.387645 15 H 0.001855 0.397088 0.474363 -0.024064 16 H -0.000042 0.387645 -0.024064 0.471778 Mulliken atomic charges: 1 1 C -0.225101 2 H 0.207336 3 C -0.433339 4 H 0.218396 5 H 0.223824 6 C -0.433351 7 H 0.223832 8 H 0.218402 9 C -0.225102 10 H 0.207336 11 C -0.433338 12 H 0.218397 13 H 0.223825 14 C -0.433351 15 H 0.223831 16 H 0.218402 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 0.008881 4 H 0.000000 5 H 0.000000 6 C 0.008883 7 H 0.000000 8 H 0.000000 9 C -0.017766 10 H 0.000000 11 C 0.008883 12 H 0.000000 13 H 0.000000 14 C 0.008883 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.9018 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= 0.0006 XZ= 2.0259 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3216 ZZ= 2.0907 XY= 0.0006 XZ= 2.0259 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0010 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0005 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7226 YYYY= -308.1903 ZZZZ= -86.4996 XXXY= 0.0038 XXXZ= 13.2388 YYYX= 0.0014 YYYZ= -0.0007 ZZZX= 2.6559 ZZZY= -0.0001 XXYY= -111.4996 XXZZ= -73.4724 YYZZ= -68.8177 XXYZ= -0.0003 YYXZ= 4.0288 ZZXY= 0.0001 N-N= 2.317570143657D+02 E-N=-1.001854817779D+03 KE= 2.312267118426D+02 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|10-Feb-2011|0||# opt=(ts,modre dundant,noeigen) freq hf/3-21g geom=connectivity||Chair_TS_Redundant_C oordinate_Released_2||0,1|C,-1.4063879092,-0.0002460429,-0.3080725341| H,-1.7763232228,-0.0003687312,-1.3183258001|C,-0.9827132249,1.20594351 88,0.2355899032|H,-1.2963851921,2.125486958,-0.2268680597|H,-0.8513874 808,1.2779119571,1.299359033|C,-0.9823399053,-1.2061885908,0.235773038 6|H,-0.8508923531,-1.2779229288,1.2995406045|H,-1.2957267189,-2.125923 5559,-0.2264973227|C,1.4063088509,0.000193982,0.3080660324|H,1.7762407 565,0.0002900471,1.3183204482|C,0.9822914298,1.2061998818,-0.235736414 5|H,1.2957045336,2.1258878303,0.2266081164|H,0.8509362328,1.2779994003 ,-1.2995130578|C,0.9825983664,-1.2059295214,-0.2356415112|H,0.85117645 64,-1.2778272372,-1.2994016019|H,1.2962354206,-2.1255244072,0.22674065 56||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6193224|RMSD=5.277e-009 |RMSF=2.916e-005|Thermal=0.|Dipole=-0.0000057,-0.0000363,-0.0000006|PG =C01 [X(C6H10)]||@ IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 1 minutes 43.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 10 10:25:54 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; ---------------------------------------- Chair_TS_Redundant_Coordinate_Released_2 ---------------------------------------- Redundant internal coordinates taken from checkpoint file: D:\Computational Lab\Mod 3\Optimisation of TS\Chair_TS_Redundant_Coordinate_Released_2.chk Charge = 0 Multiplicity = 1 C,0,-1.4063879092,-0.0002460429,-0.3080725341 H,0,-1.7763232228,-0.0003687312,-1.3183258001 C,0,-0.9827132249,1.2059435188,0.2355899032 H,0,-1.2963851921,2.125486958,-0.2268680597 H,0,-0.8513874808,1.2779119571,1.299359033 C,0,-0.9823399053,-1.2061885908,0.2357730386 H,0,-0.8508923531,-1.2779229288,1.2995406045 H,0,-1.2957267189,-2.1259235559,-0.2264973227 C,0,1.4063088509,0.000193982,0.3080660324 H,0,1.7762407565,0.0002900471,1.3183204482 C,0,0.9822914298,1.2061998818,-0.2357364145 H,0,1.2957045336,2.1258878303,0.2266081164 H,0,0.8509362328,1.2779994003,-1.2995130578 C,0,0.9825983664,-1.2059295214,-0.2356415112 H,0,0.8511764564,-1.2778272372,-1.2994016019 H,0,1.2962354206,-2.1255244072,0.2267406556 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) 2.7771 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.677 calculate D2E/DX2 analytically ! ! R7 R(1,15) 2.777 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(3,11) 2.0207 calculate D2E/DX2 analytically ! ! R12 R(3,12) 2.4571 calculate D2E/DX2 analytically ! ! R13 R(3,13) 2.3925 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.4571 calculate D2E/DX2 analytically ! ! R15 R(5,9) 2.7771 calculate D2E/DX2 analytically ! ! R16 R(5,11) 2.3925 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R19 R(6,9) 2.677 calculate D2E/DX2 analytically ! ! R20 R(6,14) 2.0207 calculate D2E/DX2 analytically ! ! R21 R(6,15) 2.3924 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.4571 calculate D2E/DX2 analytically ! ! R23 R(7,9) 2.777 calculate D2E/DX2 analytically ! ! R24 R(7,14) 2.3924 calculate D2E/DX2 analytically ! ! R25 R(8,14) 2.4571 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) 1.0743 calculate D2E/DX2 analytically ! ! R32 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1929 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1948 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4917 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0051 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8794 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.8269 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 118.8799 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 119.0068 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8271 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 118.1931 calculate D2E/DX2 analytically ! ! A11 A(10,9,14) 118.1947 calculate D2E/DX2 analytically ! ! A12 A(11,9,14) 120.4915 calculate D2E/DX2 analytically ! ! A13 A(9,11,12) 119.0053 calculate D2E/DX2 analytically ! ! A14 A(9,11,13) 118.8792 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 113.8271 calculate D2E/DX2 analytically ! ! A16 A(9,14,15) 118.8801 calculate D2E/DX2 analytically ! ! A17 A(9,14,16) 119.0068 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.827 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0702 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5106 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 177.747 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -35.8126 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -164.5171 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -18.0723 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 35.8064 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) -177.7488 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,12) 18.0709 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,13) 164.5115 calculate D2E/DX2 analytically ! ! D11 D(14,9,11,12) 177.7473 calculate D2E/DX2 analytically ! ! D12 D(14,9,11,13) -35.8121 calculate D2E/DX2 analytically ! ! D13 D(10,9,14,15) -164.5169 calculate D2E/DX2 analytically ! ! D14 D(10,9,14,16) -18.072 calculate D2E/DX2 analytically ! ! D15 D(11,9,14,15) 35.807 calculate D2E/DX2 analytically ! ! D16 D(11,9,14,16) -177.7481 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 -1.406388 -0.000246 -0.308073 2 1 0 -1.776323 -0.000369 -1.318326 3 6 0 -0.982713 1.205944 0.235590 4 1 0 -1.296385 2.125487 -0.226868 5 1 0 -0.851387 1.277912 1.299359 6 6 0 -0.982340 -1.206189 0.235773 7 1 0 -0.850892 -1.277923 1.299541 8 1 0 -1.295727 -2.125924 -0.226497 9 6 0 1.406309 0.000194 0.308066 10 1 0 1.776241 0.000290 1.318320 11 6 0 0.982291 1.206200 -0.235736 12 1 0 1.295705 2.125888 0.226608 13 1 0 0.850936 1.277999 -1.299513 14 6 0 0.982598 -1.205930 -0.235642 15 1 0 0.851176 -1.277827 -1.299402 16 1 0 1.296235 -2.125524 0.226741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389231 2.121240 0.000000 4 H 2.130126 2.437393 1.076019 0.000000 5 H 2.127334 3.056433 1.074258 1.801604 0.000000 6 C 1.389202 2.121234 2.412132 3.378272 2.705387 7 H 2.127311 3.056434 2.705358 3.756539 2.555835 8 H 2.130119 2.437426 3.378290 4.251411 3.756564 9 C 2.879391 3.574115 2.677034 3.479595 2.777124 10 H 3.574112 4.424095 3.199646 4.042907 2.921833 11 C 2.677038 3.199650 2.020740 2.457140 2.392496 12 H 3.479602 4.042913 2.457146 2.631458 2.545557 13 H 2.777117 2.921827 2.392489 2.545544 3.106774 14 C 2.676971 3.199567 3.146687 4.036357 3.448072 15 H 2.776967 2.921646 3.447966 4.164720 4.022945 16 H 3.479512 4.042788 4.036380 4.999854 4.164874 6 7 8 9 10 6 C 0.000000 7 H 1.074256 0.000000 8 H 1.076019 1.801603 0.000000 9 C 2.676981 2.776970 3.479530 0.000000 10 H 3.199573 2.921645 4.042800 1.075855 0.000000 11 C 3.146699 3.447971 4.036397 1.389231 2.121242 12 H 4.036373 4.164732 4.999872 2.130127 2.437400 13 H 3.448071 4.022939 4.164879 2.127331 3.056433 14 C 2.020696 2.392416 2.457079 1.389202 2.121234 15 H 2.392420 3.106693 2.545503 2.127313 3.056435 16 H 2.457064 2.545483 2.631291 2.130119 2.437425 11 12 13 14 15 11 C 0.000000 12 H 1.076019 0.000000 13 H 1.074258 1.801605 0.000000 14 C 2.412129 3.378271 2.705376 0.000000 15 H 2.705359 3.756539 2.555827 1.074256 0.000000 16 H 3.378288 4.251412 3.756556 1.076021 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 0.000056 -0.277695 2 1 0 -1.804276 0.000067 -1.279743 3 6 0 -0.977126 1.206129 0.256779 4 1 0 -1.300505 2.125762 -0.198762 5 1 0 -0.822896 1.278008 1.317475 6 6 0 -0.977233 -1.206004 0.256821 7 1 0 -0.822909 -1.277827 1.317505 8 1 0 -1.300692 -2.125649 -0.198641 9 6 0 1.412661 -0.000101 0.277696 10 1 0 1.804275 -0.000139 1.279745 11 6 0 0.977267 1.206021 -0.256778 12 1 0 1.300754 2.125619 0.198757 13 1 0 0.823035 1.277910 -1.317473 14 6 0 0.977092 -1.206108 -0.256823 15 1 0 0.822765 -1.277916 -1.317508 16 1 0 1.300435 -2.125793 0.198644 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911955 4.0329178 2.4715637 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 231.7570143657 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: D:\Computational Lab\Mod 3\Optimisation of TS\Chair_TS_Redundant_Coordinate_Rele ased_2.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 = 0.1531D-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. Inv2: IOpt= 1 Iter= 1 AM= 1.31D-15 Conv= 1.00D-12. Inverted reduced A of dimension 29 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= 2.94D-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 -- 0.14420 0.20669 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37756 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 1.09162 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26119 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 2.00051 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303674 0.407697 0.438440 -0.044494 -0.049729 0.438441 2 H 0.407697 0.468709 -0.042371 -0.002378 0.002274 -0.042372 3 C 0.438440 -0.042371 5.373068 0.387643 0.397084 -0.112912 4 H -0.044494 -0.002378 0.387643 0.471785 -0.024066 0.003388 5 H -0.049729 0.002274 0.397084 -0.024066 0.474367 0.000555 6 C 0.438441 -0.042372 -0.112912 0.003388 0.000555 5.373118 7 H -0.049729 0.002274 0.000555 -0.000042 0.001855 0.397088 8 H -0.044493 -0.002378 0.003388 -0.000062 -0.000042 0.387645 9 C -0.052594 0.000010 -0.055758 0.001082 -0.006379 -0.055768 10 H 0.000010 0.000004 0.000217 -0.000016 0.000397 0.000216 11 C -0.055757 0.000217 0.093353 -0.010559 -0.020982 -0.018473 12 H 0.001082 -0.000016 -0.010558 -0.000292 -0.000563 0.000187 13 H -0.006379 0.000397 -0.020983 -0.000563 0.000958 0.000461 14 C -0.055769 0.000216 -0.018474 0.000187 0.000461 0.093326 15 H -0.006382 0.000398 0.000461 -0.000011 -0.000005 -0.020987 16 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010561 7 8 9 10 11 12 1 C -0.049729 -0.044493 -0.052594 0.000010 -0.055757 0.001082 2 H 0.002274 -0.002378 0.000010 0.000004 0.000217 -0.000016 3 C 0.000555 0.003388 -0.055758 0.000217 0.093353 -0.010558 4 H -0.000042 -0.000062 0.001082 -0.000016 -0.010559 -0.000292 5 H 0.001855 -0.000042 -0.006379 0.000397 -0.020982 -0.000563 6 C 0.397088 0.387645 -0.055768 0.000216 -0.018473 0.000187 7 H 0.474363 -0.024064 -0.006381 0.000398 0.000461 -0.000011 8 H -0.024064 0.471777 0.001082 -0.000016 0.000187 0.000000 9 C -0.006381 0.001082 5.303674 0.407697 0.438439 -0.044494 10 H 0.000398 -0.000016 0.407697 0.468709 -0.042371 -0.002378 11 C 0.000461 0.000187 0.438439 -0.042371 5.373067 0.387643 12 H -0.000011 0.000000 -0.044494 -0.002378 0.387643 0.471784 13 H -0.000005 -0.000011 -0.049729 0.002274 0.397084 -0.024065 14 C -0.020988 -0.010560 0.438442 -0.042372 -0.112913 0.003388 15 H 0.000958 -0.000563 -0.049729 0.002274 0.000555 -0.000042 16 H -0.000563 -0.000292 -0.044493 -0.002378 0.003388 -0.000062 13 14 15 16 1 C -0.006379 -0.055769 -0.006382 0.001082 2 H 0.000397 0.000216 0.000398 -0.000016 3 C -0.020983 -0.018474 0.000461 0.000187 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000958 0.000461 -0.000005 -0.000011 6 C 0.000461 0.093326 -0.020987 -0.010561 7 H -0.000005 -0.020988 0.000958 -0.000563 8 H -0.000011 -0.010560 -0.000563 -0.000292 9 C -0.049729 0.438442 -0.049729 -0.044493 10 H 0.002274 -0.042372 0.002274 -0.002378 11 C 0.397084 -0.112913 0.000555 0.003388 12 H -0.024065 0.003388 -0.000042 -0.000062 13 H 0.474368 0.000555 0.001855 -0.000042 14 C 0.000555 5.373119 0.397088 0.387645 15 H 0.001855 0.397088 0.474363 -0.024064 16 H -0.000042 0.387645 -0.024064 0.471777 Mulliken atomic charges: 1 1 C -0.225101 2 H 0.207336 3 C -0.433339 4 H 0.218396 5 H 0.223824 6 C -0.433351 7 H 0.223832 8 H 0.218402 9 C -0.225102 10 H 0.207336 11 C -0.433338 12 H 0.218397 13 H 0.223825 14 C -0.433351 15 H 0.223831 16 H 0.218402 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 0.008881 4 H 0.000000 5 H 0.000000 6 C 0.008883 7 H 0.000000 8 H 0.000000 9 C -0.017766 10 H 0.000000 11 C 0.008883 12 H 0.000000 13 H 0.000000 14 C 0.008883 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.212335 2 H 0.027470 3 C 0.084151 4 H 0.017967 5 H -0.009692 6 C 0.084147 7 H -0.009687 8 H 0.017977 9 C -0.212338 10 H 0.027470 11 C 0.084160 12 H 0.017968 13 H -0.009692 14 C 0.084144 15 H -0.009687 16 H 0.017977 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.184865 2 H 0.000000 3 C 0.092426 4 H 0.000000 5 H 0.000000 6 C 0.092437 7 H 0.000000 8 H 0.000000 9 C -0.184867 10 H 0.000000 11 C 0.092435 12 H 0.000000 13 H 0.000000 14 C 0.092434 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9018 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= 0.0006 XZ= 2.0259 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3216 ZZ= 2.0907 XY= 0.0006 XZ= 2.0259 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0010 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0005 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7226 YYYY= -308.1903 ZZZZ= -86.4996 XXXY= 0.0038 XXXZ= 13.2388 YYYX= 0.0014 YYYZ= -0.0007 ZZZX= 2.6559 ZZZY= -0.0001 XXYY= -111.4996 XXZZ= -73.4724 YYZZ= -68.8177 XXYZ= -0.0003 YYXZ= 4.0288 ZZXY= 0.0001 N-N= 2.317570143657D+02 E-N=-1.001854818450D+03 KE= 2.312267120576D+02 Exact polarizability: 64.161 0.001 70.941 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 --- -817.7585 -4.0573 -2.8156 -0.0004 -0.0002 0.0005 Low frequencies --- 5.8459 209.5288 395.8783 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0397440 2.5556245 0.4524094 Diagonal vibrational hyperpolarizability: -0.0004783 0.0054192 -0.0001578 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 -- -817.7585 209.5288 395.8783 Red. masses -- 9.8866 2.2194 6.7644 Frc consts -- 3.8954 0.0574 0.6246 IR Inten -- 5.8463 1.5766 0.0000 Raman Activ -- 0.0000 0.0000 16.9387 Depolar (P) -- 0.2614 0.7120 0.3828 Depolar (U) -- 0.4145 0.8318 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 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 8 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 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 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 16 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 4 5 6 A A A Frequencies -- 419.1679 422.1418 497.2029 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 -- 17.2313 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 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 8 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 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 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 16 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.1350 574.6883 876.2676 Red. masses -- 1.5780 2.6379 1.6027 Frc consts -- 0.2593 0.5133 0.7251 IR Inten -- 1.2871 0.0000 171.5882 Raman Activ -- 0.0000 36.1899 0.0000 Depolar (P) -- 0.7452 0.7495 0.7254 Depolar (U) -- 0.8540 0.8568 0.8408 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 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 8 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 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 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 16 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 10 11 12 A A A Frequencies -- 876.7714 905.3089 909.7463 Red. masses -- 1.3912 1.1815 1.1447 Frc consts -- 0.6301 0.5705 0.5582 IR Inten -- 0.0002 30.1381 0.0000 Raman Activ -- 9.7584 0.0000 0.7396 Depolar (P) -- 0.7221 0.5597 0.7500 Depolar (U) -- 0.8386 0.7177 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 -0.14 -0.06 0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 8 1 0.31 0.02 -0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.25 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 0.14 -0.06 -0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 16 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 -0.21 0.11 0.25 13 14 15 A A A Frequencies -- 1019.1939 1087.3479 1097.2648 Red. masses -- 1.2971 1.9458 1.2728 Frc consts -- 0.7938 1.3554 0.9029 IR Inten -- 3.5005 0.0000 38.4797 Raman Activ -- 0.0000 36.3417 0.0000 Depolar (P) -- 0.2412 0.1283 0.7486 Depolar (U) -- 0.3886 0.2275 0.8563 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 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 8 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 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 0.24 -0.29 -0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 16 1 -0.02 0.15 0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 16 17 18 A A A Frequencies -- 1107.5120 1135.4941 1137.3086 Red. masses -- 1.0524 1.7027 1.0261 Frc consts -- 0.7606 1.2935 0.7819 IR Inten -- 0.0000 4.2561 2.7710 Raman Activ -- 3.5533 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.1136 Depolar (U) -- 0.8571 0.8571 0.2040 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 -0.23 0.25 0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 8 1 0.26 -0.16 0.10 -0.31 0.27 -0.10 0.24 -0.12 0.06 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 0.27 -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 -0.23 -0.25 0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 16 1 0.26 0.16 0.10 -0.31 -0.26 -0.10 -0.24 -0.12 -0.06 19 20 21 A A A Frequencies -- 1165.0232 1221.9489 1247.3375 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 -- 20.9486 12.5531 7.7242 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 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 8 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 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 0.16 0.00 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 16 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 22 23 24 A A A Frequencies -- 1267.1039 1367.9015 1391.6123 Red. masses -- 1.3423 1.4593 1.8722 Frc consts -- 1.2698 1.6088 2.1362 IR Inten -- 6.2079 2.9317 0.0000 Raman Activ -- 0.0000 0.0000 23.8773 Depolar (P) -- 0.7497 0.3375 0.2105 Depolar (U) -- 0.8570 0.5047 0.3477 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 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 8 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 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 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 16 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9076 1414.4684 1575.2738 Red. masses -- 1.3652 1.9618 1.4006 Frc consts -- 1.6034 2.3125 2.0478 IR Inten -- 0.0001 1.1764 4.9144 Raman Activ -- 26.1147 0.0014 0.0000 Depolar (P) -- 0.7500 0.7500 0.1861 Depolar (U) -- 0.8571 0.8571 0.3138 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 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 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 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 13 1 0.07 -0.20 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 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9760 1677.7406 1679.4858 Red. masses -- 1.2439 1.4327 1.2234 Frc consts -- 1.8902 2.3760 2.0331 IR Inten -- 0.0000 0.1986 11.5100 Raman Activ -- 18.3178 0.0002 0.0000 Depolar (P) -- 0.7500 0.7498 0.7494 Depolar (U) -- 0.8571 0.8570 0.8568 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 0.08 0.26 0.02 0.11 0.34 0.03 0.07 0.33 0.05 8 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 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 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 16 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.7301 1732.1124 3298.9783 Red. masses -- 1.2187 2.5188 1.0604 Frc consts -- 2.0284 4.4524 6.7995 IR Inten -- 0.0000 0.0000 18.9868 Raman Activ -- 18.7556 3.3458 0.0001 Depolar (P) -- 0.7470 0.7500 0.7180 Depolar (U) -- 0.8552 0.8571 0.8359 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 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.25 8 1 0.06 -0.15 0.33 0.03 -0.02 0.22 -0.11 -0.32 -0.17 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 -0.11 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 -0.17 13 1 0.07 0.32 0.05 0.04 0.32 0.06 0.04 -0.01 0.26 14 6 0.01 0.06 0.03 -0.02 -0.12 -0.03 0.00 -0.03 -0.01 15 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 0.04 0.01 0.26 16 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 -0.11 0.32 -0.17 34 35 36 A A A Frequencies -- 3299.4444 3303.8064 3305.8154 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7916 6.8380 6.8064 IR Inten -- 0.0000 0.0000 42.1996 Raman Activ -- 48.7049 150.1182 0.0000 Depolar (P) -- 0.7500 0.2654 0.7044 Depolar (U) -- 0.8571 0.4195 0.8265 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 -0.29 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 0.05 -0.01 0.32 -0.04 0.01 -0.23 -0.06 0.02 -0.33 8 1 -0.11 -0.32 -0.17 0.10 0.29 0.15 0.11 0.31 0.16 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 0.05 0.01 0.32 0.04 0.01 0.23 0.06 0.02 0.33 16 1 -0.11 0.32 -0.17 -0.10 0.29 -0.15 -0.11 0.31 -0.16 37 38 39 A A A Frequencies -- 3316.8169 3319.3771 3372.3026 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0508 7.0354 7.4685 IR Inten -- 26.5551 0.0000 6.2266 Raman Activ -- 0.0000 319.1347 0.0000 Depolar (P) -- 0.2899 0.1424 0.4783 Depolar (U) -- 0.4495 0.2494 0.6471 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 -0.04 0.01 -0.21 -0.04 0.01 -0.26 0.06 -0.03 0.36 8 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 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 -0.04 -0.01 -0.21 0.04 0.01 0.26 -0.06 -0.03 -0.36 16 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 40 41 42 A A A Frequencies -- 3377.9440 3378.2948 3382.8264 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4930 7.4880 7.4986 IR Inten -- 0.0000 0.0000 43.3178 Raman Activ -- 124.6594 93.1550 0.0000 Depolar (P) -- 0.6440 0.7500 0.7289 Depolar (U) -- 0.7835 0.8571 0.8432 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 0.10 -0.29 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 0.06 -0.03 0.34 -0.06 0.03 -0.38 -0.06 0.03 -0.36 8 1 0.09 0.28 0.14 -0.10 -0.28 -0.13 -0.09 -0.27 -0.13 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 0.10 0.28 0.13 -0.09 -0.27 -0.13 13 1 -0.06 0.03 -0.34 0.06 -0.03 0.38 -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 -0.06 -0.03 -0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.36 16 1 -0.10 0.29 -0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 ------------------- - 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 -- 393.08743 447.50260 730.20219 X 0.99990 0.00004 0.01382 Y -0.00004 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): 4.59120 4.03292 2.47156 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.2 (Joules/Mol) 95.77157 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.46 569.58 603.09 607.37 715.36 (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 2266.46 2310.64 2413.89 2416.40 2418.19 2492.12 4746.49 4747.16 4753.43 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 0.814393D-57 -57.089166 -131.452662 Total V=0 0.129360D+14 13.111801 30.191037 Vib (Bot) 0.217183D-69 -69.663173 -160.405384 Vib (Bot) 1 0.948098D+00 -0.023147 -0.053298 Vib (Bot) 2 0.451584D+00 -0.345261 -0.794993 Vib (Bot) 3 0.419166D+00 -0.377614 -0.869488 Vib (Bot) 4 0.415267D+00 -0.381673 -0.878833 Vib (Bot) 5 0.331375D+00 -0.479680 -1.104504 Vib (Bot) 6 0.303344D+00 -0.518064 -1.192887 Vib (Bot) 7 0.266565D+00 -0.574196 -1.322136 Vib (V=0) 0.344979D+01 0.537793 1.238314 Vib (V=0) 1 0.157186D+01 0.196415 0.452261 Vib (V=0) 2 0.117374D+01 0.069573 0.160197 Vib (V=0) 3 0.115246D+01 0.061625 0.141896 Vib (V=0) 4 0.114996D+01 0.060682 0.139726 Vib (V=0) 5 0.109984D+01 0.041330 0.095166 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 11.762089 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054032 0.000019070 -0.000001615 2 1 -0.000004237 -0.000001727 0.000007554 3 6 0.000018339 0.000069346 -0.000028146 4 1 -0.000006826 -0.000011008 0.000030930 5 1 -0.000003417 0.000000105 -0.000018245 6 6 0.000016768 -0.000085427 -0.000018769 7 1 -0.000008512 -0.000000870 -0.000016275 8 1 -0.000007982 0.000011974 0.000030328 9 6 -0.000055023 0.000018427 0.000001741 10 1 0.000004441 -0.000001454 -0.000007601 11 6 -0.000019014 0.000067903 0.000027797 12 1 0.000006565 -0.000010674 -0.000030615 13 1 0.000004004 0.000000667 0.000018009 14 6 -0.000016274 -0.000088449 0.000019444 15 1 0.000008365 -0.000000660 0.000016641 16 1 0.000008772 0.000012776 -0.000031178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088449 RMS 0.000029163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060459 RMS 0.000022879 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 -0.13945 0.13944 0.13743 -0.05202 R6 R7 R8 R9 R10 1 -0.13745 0.05201 -0.01564 -0.01127 0.13743 R11 R12 R13 R14 R15 1 0.37805 0.19670 0.09500 0.19670 -0.05202 R16 R17 R18 R19 R20 1 0.09500 0.01127 0.01564 -0.13745 -0.37804 R21 R22 R23 R24 R25 1 -0.09499 -0.19668 0.05201 -0.09499 -0.19669 R26 R27 R28 R29 R30 1 0.00000 -0.13945 0.13944 -0.01564 -0.01127 R31 R32 A1 A2 A3 1 0.01127 0.01563 0.02053 -0.02054 0.00000 A4 A5 A6 A7 A8 1 0.06342 0.06773 0.01759 -0.06772 -0.06341 A9 A10 A11 A12 A13 1 -0.01758 0.02053 -0.02054 0.00000 0.06342 A14 A15 A16 A17 A18 1 0.06773 0.01759 -0.06772 -0.06342 -0.01758 D1 D2 D3 D4 D5 1 -0.16214 0.11639 -0.16622 0.11230 0.11638 D6 D7 D8 D9 D10 1 -0.16216 0.11230 -0.16623 -0.16214 0.11638 D11 D12 D13 D14 D15 1 -0.16622 0.11230 0.11638 -0.16216 0.11230 D16 1 -0.16623 Angle between quadratic step and forces= 61.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016580 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 2.62527 0.00005 0.00000 0.00007 0.00007 2.62534 R3 2.62521 0.00006 0.00000 0.00013 0.00013 2.62534 R4 5.05887 -0.00002 0.00000 -0.00053 -0.00053 5.05834 R5 5.24799 0.00001 0.00000 -0.00046 -0.00046 5.24753 R6 5.05874 -0.00001 0.00000 -0.00040 -0.00040 5.05834 R7 5.24771 0.00001 0.00000 -0.00018 -0.00018 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 5.05886 -0.00002 0.00000 -0.00052 -0.00052 5.05834 R11 3.81865 -0.00002 0.00000 -0.00058 -0.00058 3.81806 R12 4.64333 0.00000 0.00000 -0.00002 -0.00002 4.64331 R13 4.52115 -0.00001 0.00000 -0.00045 -0.00045 4.52070 R14 4.64332 0.00000 0.00000 -0.00001 -0.00001 4.64331 R15 5.24800 0.00001 0.00000 -0.00047 -0.00047 5.24753 R16 4.52116 -0.00001 0.00000 -0.00046 -0.00046 4.52070 R17 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R18 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R19 5.05876 -0.00001 0.00000 -0.00042 -0.00042 5.05834 R20 3.81856 -0.00002 0.00000 -0.00050 -0.00050 3.81806 R21 4.52102 -0.00001 0.00000 -0.00032 -0.00032 4.52070 R22 4.64318 0.00001 0.00000 0.00013 0.00013 4.64331 R23 5.24771 0.00001 0.00000 -0.00018 -0.00018 5.24753 R24 4.52101 -0.00001 0.00000 -0.00031 -0.00031 4.52070 R25 4.64321 0.00000 0.00000 0.00010 0.00010 4.64331 R26 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R27 2.62527 0.00005 0.00000 0.00007 0.00007 2.62534 R28 2.62521 0.00006 0.00000 0.00013 0.00013 2.62534 R29 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R30 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R31 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R32 2.03338 -0.00003 0.00000 -0.00005 -0.00005 2.03333 A1 2.06286 -0.00002 0.00000 -0.00003 -0.00003 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 0.00004 0.00004 2.07707 A5 2.07484 -0.00002 0.00000 -0.00009 -0.00009 2.07474 A6 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A7 2.07485 -0.00002 0.00000 -0.00010 -0.00010 2.07474 A8 2.07706 0.00002 0.00000 0.00001 0.00001 2.07707 A9 1.98666 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A10 2.06286 -0.00002 0.00000 -0.00003 -0.00003 2.06283 A11 2.06289 -0.00003 0.00000 -0.00006 -0.00006 2.06283 A12 2.10297 0.00006 0.00000 0.00017 0.00017 2.10314 A13 2.07703 0.00002 0.00000 0.00004 0.00004 2.07707 A14 2.07483 -0.00002 0.00000 -0.00009 -0.00009 2.07474 A15 1.98666 -0.00001 0.00000 -0.00015 -0.00015 1.98651 A16 2.07485 -0.00002 0.00000 -0.00010 -0.00010 2.07474 A17 2.07706 0.00002 0.00000 0.00001 0.00001 2.07707 A18 1.98666 -0.00001 0.00000 -0.00014 -0.00014 1.98651 D1 0.31539 0.00000 0.00000 0.00018 0.00018 0.31556 D2 2.87125 -0.00001 0.00000 -0.00022 -0.00022 2.87103 D3 3.10227 0.00003 0.00000 0.00041 0.00041 3.10268 D4 -0.62505 0.00001 0.00000 0.00002 0.00002 -0.62503 D5 -2.87137 0.00001 0.00000 0.00033 0.00033 -2.87103 D6 -0.31542 0.00000 0.00000 -0.00014 -0.00014 -0.31556 D7 0.62494 -0.00002 0.00000 0.00009 0.00009 0.62503 D8 -3.10230 -0.00003 0.00000 -0.00038 -0.00038 -3.10268 D9 0.31540 0.00000 0.00000 0.00017 0.00017 0.31556 D10 2.87127 -0.00001 0.00000 -0.00023 -0.00023 2.87103 D11 3.10227 0.00003 0.00000 0.00041 0.00041 3.10268 D12 -0.62504 0.00001 0.00000 0.00001 0.00001 -0.62503 D13 -2.87136 0.00001 0.00000 0.00033 0.00033 -2.87103 D14 -0.31542 0.00000 0.00000 -0.00015 -0.00015 -0.31556 D15 0.62495 -0.00002 0.00000 0.00008 0.00008 0.62503 D16 -3.10229 -0.00003 0.00000 -0.00039 -0.00039 -3.10268 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000404 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-8.727087D-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) 2.7771 -DE/DX = 0.0 ! ! R6 R(1,14) 2.677 -DE/DX = 0.0 ! ! R7 R(1,15) 2.777 -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(3,11) 2.0207 -DE/DX = 0.0 ! ! R12 R(3,12) 2.4571 -DE/DX = 0.0 ! ! R13 R(3,13) 2.3925 -DE/DX = 0.0 ! ! R14 R(4,11) 2.4571 -DE/DX = 0.0 ! ! R15 R(5,9) 2.7771 -DE/DX = 0.0 ! ! R16 R(5,11) 2.3925 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R18 R(6,8) 1.076 -DE/DX = 0.0 ! ! R19 R(6,9) 2.677 -DE/DX = 0.0 ! ! R20 R(6,14) 2.0207 -DE/DX = 0.0 ! ! R21 R(6,15) 2.3924 -DE/DX = 0.0 ! ! R22 R(6,16) 2.4571 -DE/DX = 0.0 ! ! R23 R(7,9) 2.777 -DE/DX = 0.0 ! ! R24 R(7,14) 2.3924 -DE/DX = 0.0 ! ! R25 R(8,14) 2.4571 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R27 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R28 R(9,14) 1.3892 -DE/DX = 0.0001 ! ! R29 R(11,12) 1.076 -DE/DX = 0.0 ! ! R30 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R31 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R32 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1929 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1948 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4917 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 119.0051 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8794 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8269 -DE/DX = 0.0 ! ! A7 A(1,6,7) 118.8799 -DE/DX = 0.0 ! ! A8 A(1,6,8) 119.0068 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8271 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1931 -DE/DX = 0.0 ! ! A11 A(10,9,14) 118.1947 -DE/DX = 0.0 ! ! A12 A(11,9,14) 120.4915 -DE/DX = 0.0001 ! ! A13 A(9,11,12) 119.0053 -DE/DX = 0.0 ! ! A14 A(9,11,13) 118.8792 -DE/DX = 0.0 ! ! A15 A(12,11,13) 113.8271 -DE/DX = 0.0 ! ! A16 A(9,14,15) 118.8801 -DE/DX = 0.0 ! ! A17 A(9,14,16) 119.0068 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.827 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0702 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5106 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.747 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.8126 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -164.5171 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -18.0723 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 35.8064 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -177.7488 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) 18.0709 -DE/DX = 0.0 ! ! D10 D(10,9,11,13) 164.5115 -DE/DX = 0.0 ! ! D11 D(14,9,11,12) 177.7473 -DE/DX = 0.0 ! ! D12 D(14,9,11,13) -35.8121 -DE/DX = 0.0 ! ! D13 D(10,9,14,15) -164.5169 -DE/DX = 0.0 ! ! D14 D(10,9,14,16) -18.072 -DE/DX = 0.0 ! ! D15 D(11,9,14,15) 35.807 -DE/DX = 0.0 ! ! 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FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 10 10:26:27 2011.