Entering Link 1 = C:\G03W\l1.exe PID= 1996. 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 19-Mar-2011 ****************************************** %mem=250MB %chk=H:\Lab\3d Module\boat_opt_freq.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=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=1,18=20,27=202/3(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=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.51559 0.0391 0.59321 C -0.60952 -0.31938 -0.41858 H 1.51033 0.07235 0.12812 H 0.34537 1.02701 1.04687 H -1.35822 0.48422 -0.48512 H -0.22947 -0.48198 -1.43644 C 0.35763 -1.09513 1.57294 H -0.61284 -1.15784 2.06898 C 1.29498 -2.0079 1.85425 H 1.12249 -2.8093 2.5665 H 2.27512 -1.98462 1.38297 C -1.14619 -1.57427 0.22059 H -1.5467 -1.45538 1.22918 C -1.15062 -2.7871 -0.34502 H -0.76074 -2.95189 -1.3471 H -1.5458 -3.65945 0.16697 ------------- boat opt+freq ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.53623 1.72282 -1.85571 C 1.27798 2.74464 0.54549 H -2.48409 1.67924 -1.32374 H -1.4542 2.47823 -2.63155 H 1.75262 3.62514 0.12272 H 0.83621 2.86231 1.53257 C -0.53067 0.88715 -1.57036 H 0.40372 0.96763 -2.12913 C -0.56256 -0.17924 -0.50589 H -0.35965 -1.18666 -0.8992 H -1.52472 -0.23402 0.02152 C 1.24083 1.57675 -0.10685 H 1.69616 1.50459 -1.09643 C 0.59581 0.31501 0.40625 H 0.21576 0.47761 1.42411 H 1.34451 -0.48859 0.47279 Iteration 1 RMS(Cart)= 0.09950211 RMS(Int)= 0.27869584 Iteration 2 RMS(Cart)= 0.05678109 RMS(Int)= 0.21558718 Iteration 3 RMS(Cart)= 0.05732801 RMS(Int)= 0.16050154 Iteration 4 RMS(Cart)= 0.06780348 RMS(Int)= 0.11288434 Iteration 5 RMS(Cart)= 0.05862841 RMS(Int)= 0.07374592 Iteration 6 RMS(Cart)= 0.04784108 RMS(Int)= 0.04565715 Iteration 7 RMS(Cart)= 0.03301134 RMS(Int)= 0.02609665 Iteration 8 RMS(Cart)= 0.02445845 RMS(Int)= 0.01924635 Iteration 9 RMS(Cart)= 0.00025181 RMS(Int)= 0.01924585 Iteration 10 RMS(Cart)= 0.00000183 RMS(Int)= 0.01924585 Iteration 11 RMS(Cart)= 0.00000010 RMS(Int)= 0.01924585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.6982 1.555 3.8379 estimate D2E/DX2 ! ! R2 R(1,3) 1.0932 1.0986 1.0878 estimate D2E/DX2 ! ! R3 R(1,4) 1.0931 1.1003 1.086 estimate D2E/DX2 ! ! R4 R(1,7) 1.4251 1.5071 1.3382 estimate D2E/DX2 ! ! R5 R(2,5) 1.0931 1.1003 1.086 estimate D2E/DX2 ! ! R6 R(2,6) 1.0932 1.0986 1.0878 estimate D2E/DX2 ! ! R7 R(2,12) 1.4196 1.5071 1.3382 estimate D2E/DX2 ! ! R8 R(7,8) 1.0917 1.0917 1.0917 estimate D2E/DX2 ! ! R9 R(7,9) 1.4266 1.3382 1.5071 estimate D2E/DX2 ! ! R10 R(9,10) 1.0931 1.086 1.1003 estimate D2E/DX2 ! ! R11 R(9,11) 1.0932 1.0878 1.0986 estimate D2E/DX2 ! ! R12 R(12,13) 1.0917 1.0917 1.0917 estimate D2E/DX2 ! ! R13 R(12,14) 1.4191 1.3382 1.5071 estimate D2E/DX2 ! ! R14 R(14,15) 1.0932 1.0878 1.0986 estimate D2E/DX2 ! ! R15 R(14,16) 1.0931 1.086 1.1003 estimate D2E/DX2 ! ! R16 R(9,14) 2.4658 3.3801 1.555 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.1088 112.7467 110.0989 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.2492 111.3029 101.9113 estimate D2E/DX2 ! ! A3 A(2,1,7) 80.1538 100.0 58.794 estimate D2E/DX2 ! ! A4 A(3,1,4) 113.0673 106.7049 116.299 estimate D2E/DX2 ! ! A5 A(3,1,7) 119.5781 113.1348 121.698 estimate D2E/DX2 ! ! A6 A(4,1,7) 120.6199 113.0458 122.0026 estimate D2E/DX2 ! ! A7 A(1,2,5) 108.5415 111.3029 107.0249 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.6323 112.7467 107.381 estimate D2E/DX2 ! ! A9 A(1,2,12) 77.862 100.0 56.1038 estimate D2E/DX2 ! ! A10 A(5,2,6) 112.8777 106.7049 116.299 estimate D2E/DX2 ! ! A11 A(5,2,12) 120.2722 113.0458 122.0026 estimate D2E/DX2 ! ! A12 A(6,2,12) 120.3288 113.1348 121.698 estimate D2E/DX2 ! ! A13 A(1,7,8) 117.3128 115.5811 119.2066 estimate D2E/DX2 ! ! A14 A(1,7,9) 125.3669 125.2088 125.2088 estimate D2E/DX2 ! ! A15 A(8,7,9) 117.3183 119.2066 115.5811 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.833 122.0026 113.0458 estimate D2E/DX2 ! ! A17 A(7,9,11) 119.3239 121.698 113.1348 estimate D2E/DX2 ! ! A18 A(10,9,11) 113.084 116.299 106.7049 estimate D2E/DX2 ! ! A19 A(2,12,13) 117.5422 115.5811 119.2066 estimate D2E/DX2 ! ! A20 A(2,12,14) 124.9057 125.2088 125.2088 estimate D2E/DX2 ! ! A21 A(13,12,14) 117.5472 119.2066 115.5811 estimate D2E/DX2 ! ! A22 A(12,14,15) 118.3773 121.698 109.8518 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.5021 122.0026 109.9262 estimate D2E/DX2 ! ! A24 A(15,14,16) 113.2179 116.299 106.7049 estimate D2E/DX2 ! ! A25 A(7,9,14) 81.2544 60.9008 100.0 estimate D2E/DX2 ! ! A26 A(10,9,14) 103.7246 98.1468 111.3029 estimate D2E/DX2 ! ! A27 A(11,9,14) 111.6427 112.0226 112.7467 estimate D2E/DX2 ! ! A28 A(9,14,12) 86.2548 60.9008 112.6568 estimate D2E/DX2 ! ! A29 A(9,14,15) 110.1285 112.0226 109.4394 estimate D2E/DX2 ! ! A30 A(9,14,16) 102.3647 98.1468 108.0718 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -122.7049 -119.8698 -124.0744 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 1.0059 0.0 1.4732 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 119.1484 120.433 118.4098 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 0.017 0.0 -0.0631 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 123.7279 119.8698 125.4845 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -118.1297 -119.6971 -117.5789 estimate D2E/DX2 ! ! D7 D(7,1,2,5) 119.2594 119.6971 120.2991 estimate D2E/DX2 ! ! D8 D(7,1,2,6) -117.0298 -120.433 -114.1533 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 1.1127 0.0 2.7833 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -72.1291 -60.6213 -84.2969 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 107.334 118.6835 94.9847 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 179.0998 179.2269 -179.9276 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -1.437 -1.4683 -0.646 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 29.8455 57.7973 0.3091 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -150.6914 -122.8978 179.5908 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 74.9149 60.6213 89.4659 estimate D2E/DX2 ! ! D17 D(1,2,12,14) -104.2517 -118.6835 -89.8158 estimate D2E/DX2 ! ! D18 D(5,2,12,13) -29.6265 -57.7973 -0.3091 estimate D2E/DX2 ! ! D19 D(5,2,12,14) 151.207 122.8978 -179.5908 estimate D2E/DX2 ! ! D20 D(6,2,12,13) -179.282 -179.2269 179.9276 estimate D2E/DX2 ! ! D21 D(6,2,12,14) 1.5514 1.4683 0.646 estimate D2E/DX2 ! ! D22 D(1,7,9,10) 150.8395 -179.5908 122.8978 estimate D2E/DX2 ! ! D23 D(1,7,9,11) 1.6334 0.646 1.4683 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -29.6974 -0.3091 -57.7973 estimate D2E/DX2 ! ! D25 D(8,7,9,11) -178.9035 179.9276 -179.2269 estimate D2E/DX2 ! ! D26 D(2,12,14,15) -2.8995 -0.646 -3.6017 estimate D2E/DX2 ! ! D27 D(2,12,14,16) -149.8563 179.5908 -120.7275 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 177.934 -179.9276 177.0934 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 30.9772 0.3091 59.9677 estimate D2E/DX2 ! ! D30 D(1,7,9,14) -108.34 -98.599 -118.6835 estimate D2E/DX2 ! ! D31 D(8,7,9,14) 71.1231 80.6826 60.6213 estimate D2E/DX2 ! ! D32 D(7,9,14,12) 0.051 0.0 0.0 estimate D2E/DX2 ! ! D33 D(7,9,14,15) 118.9511 115.0588 122.5171 estimate D2E/DX2 ! ! D34 D(7,9,14,16) -120.3723 -122.2097 -121.6468 estimate D2E/DX2 ! ! D35 D(10,9,14,12) 119.8023 122.2097 119.6971 estimate D2E/DX2 ! ! D36 D(10,9,14,15) -121.2976 -122.7315 -117.7857 estimate D2E/DX2 ! ! D37 D(10,9,14,16) -0.621 0.0 -1.9496 estimate D2E/DX2 ! ! D38 D(11,9,14,12) -118.1163 -115.0588 -120.433 estimate D2E/DX2 ! ! D39 D(11,9,14,15) 0.7838 0.0 2.0841 estimate D2E/DX2 ! ! D40 D(11,9,14,16) 121.4604 122.7315 117.9202 estimate D2E/DX2 ! ! D41 D(2,12,14,9) 107.9922 98.599 118.6835 estimate D2E/DX2 ! ! D42 D(13,12,14,9) -71.1743 -80.6826 -60.6213 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. 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 0.876867 0.198479 0.986051 2 6 0 -1.078468 -0.393474 -0.776451 3 1 0 1.856270 0.203793 0.500425 4 1 0 0.601507 1.169666 1.405508 5 1 0 -1.805567 0.422796 -0.776105 6 1 0 -0.642039 -0.573462 -1.762467 7 6 0 0.384787 -1.007679 1.563992 8 1 0 -0.590659 -0.967485 2.052551 9 6 0 1.057247 -2.265744 1.547128 10 1 0 0.906215 -2.992569 2.349552 11 1 0 2.044041 -2.339173 1.082435 12 6 0 -1.191469 -1.452922 0.161708 13 1 0 -1.645239 -1.225140 1.128150 14 6 0 -0.743668 -2.781730 -0.056194 15 1 0 -0.318474 -3.033392 -1.031370 16 1 0 -1.249961 -3.623528 0.423405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.698177 0.000000 3 H 1.093203 3.255738 0.000000 4 H 1.093147 3.166491 1.823874 0.000000 5 H 3.217291 1.093147 3.884140 3.333355 0.000000 6 H 3.233778 1.093203 3.459242 3.823737 1.821877 7 C 1.425123 2.827726 2.182682 2.193835 3.509980 8 H 2.156508 2.927575 3.125452 2.531272 3.377895 9 C 2.533721 3.669563 2.798685 3.468400 4.563043 10 H 3.470272 4.523954 3.812953 4.278816 5.365465 11 H 2.794864 4.122046 2.615468 3.807523 5.089413 12 C 2.772125 1.419627 3.485419 3.411710 2.185161 13 H 2.899638 2.154159 3.833596 3.295435 2.523407 14 C 3.548811 2.516868 3.997856 4.422624 3.451795 15 H 3.992972 2.758939 4.189902 4.944739 3.771186 16 H 4.409955 3.449972 4.929806 5.231364 4.256789 6 7 8 9 10 6 H 0.000000 7 C 3.508310 0.000000 8 H 3.835655 1.091696 0.000000 9 C 4.087152 1.426610 2.157898 0.000000 10 H 5.015762 2.197450 2.535707 1.093147 0.000000 11 H 4.292578 2.181261 3.124787 1.093203 1.824050 12 C 2.185812 2.156206 2.042525 2.763475 3.399626 13 H 3.128379 2.087643 1.425848 2.926061 3.335498 14 C 2.792516 2.654368 2.785983 2.465802 2.924754 15 H 2.586592 3.366600 3.721912 3.021679 3.596132 16 H 3.801382 3.288770 3.184864 2.903367 2.959265 11 12 13 14 15 11 H 0.000000 12 C 3.478750 0.000000 13 H 3.854081 1.091696 0.000000 14 C 3.043625 1.419062 2.153711 0.000000 15 H 3.245241 2.164127 3.113456 1.093203 0.000000 16 H 3.596434 2.187107 2.530844 1.093147 1.825458 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 1.105674 -1.447905 0.190612 2 6 0 -1.559586 -1.028156 0.209547 3 1 0 1.495898 -1.546739 1.207002 4 1 0 1.250776 -2.347497 -0.413251 5 1 0 -2.039486 -1.814322 -0.379189 6 1 0 -1.918254 -0.991115 1.241573 7 6 0 1.057085 -0.162247 -0.422331 8 1 0 0.674714 -0.108259 -1.443447 9 6 0 1.456931 1.061349 0.192608 10 1 0 1.841626 1.890324 -0.407209 11 1 0 1.861605 1.043035 1.207988 12 6 0 -1.076849 0.146859 -0.424208 13 1 0 -0.741027 0.060458 -1.459369 14 6 0 -0.982417 1.421578 0.192162 15 1 0 -1.346665 1.531412 1.217029 16 1 0 -1.084210 2.333835 -0.401468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2823632 3.4154555 2.1790374 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 221.9426951189 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) = -231.467506876 A.U. after 16 cycles Convg = 0.3094D-08 -V/T = 2.0040 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 -- -11.18867 -11.18425 -11.18084 -11.17904 -11.17494 Alpha occ. eigenvalues -- -11.16757 -1.08607 -1.02057 -0.91558 -0.88181 Alpha occ. eigenvalues -- -0.80018 -0.71951 -0.65414 -0.61279 -0.59554 Alpha occ. eigenvalues -- -0.57041 -0.53442 -0.52770 -0.51382 -0.47293 Alpha occ. eigenvalues -- -0.45810 -0.27680 -0.25444 Alpha virt. eigenvalues -- 0.08190 0.12889 0.24660 0.29371 0.29425 Alpha virt. eigenvalues -- 0.32125 0.34015 0.34700 0.34906 0.35447 Alpha virt. eigenvalues -- 0.36471 0.38916 0.47306 0.50615 0.54959 Alpha virt. eigenvalues -- 0.57081 0.61345 0.83586 0.86692 0.95099 Alpha virt. eigenvalues -- 0.98280 0.98717 1.01272 1.01977 1.03241 Alpha virt. eigenvalues -- 1.04968 1.06152 1.11114 1.13221 1.21230 Alpha virt. eigenvalues -- 1.22699 1.25065 1.25471 1.30033 1.30815 Alpha virt. eigenvalues -- 1.34830 1.35008 1.35169 1.36916 1.36944 Alpha virt. eigenvalues -- 1.42717 1.43279 1.56158 1.61383 1.69114 Alpha virt. eigenvalues -- 1.76369 1.77384 1.99324 2.04306 2.26135 Alpha virt. eigenvalues -- 2.87006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237213 0.021861 0.391512 0.387158 0.000173 -0.000271 2 C 0.021861 5.213057 -0.000071 0.000033 0.385923 0.390660 3 H 0.391512 -0.000071 0.486949 -0.027898 -0.000005 -0.000058 4 H 0.387158 0.000033 -0.027898 0.479811 -0.000007 -0.000001 5 H 0.000173 0.385923 -0.000005 -0.000007 0.478777 -0.027881 6 H -0.000271 0.390660 -0.000058 -0.000001 -0.027881 0.481791 7 C 0.494975 -0.029141 -0.051537 -0.045430 0.000367 0.000547 8 H -0.041587 0.000855 0.002008 -0.001470 0.000009 -0.000037 9 C -0.072954 -0.002329 0.000165 0.001979 -0.000020 0.000072 10 H 0.001645 -0.000005 0.000006 -0.000047 0.000000 0.000000 11 H 0.000489 0.000043 0.001586 0.000009 0.000000 -0.000007 12 C -0.034308 0.495877 0.000699 0.000262 -0.046053 -0.050084 13 H 0.000794 -0.040231 -0.000047 0.000078 -0.001488 0.001936 14 C -0.004479 -0.075983 0.000096 -0.000021 0.002111 0.000300 15 H 0.000090 0.000237 -0.000008 0.000001 0.000016 0.001626 16 H 0.000000 0.001744 0.000001 0.000000 -0.000050 0.000004 7 8 9 10 11 12 1 C 0.494975 -0.041587 -0.072954 0.001645 0.000489 -0.034308 2 C -0.029141 0.000855 -0.002329 -0.000005 0.000043 0.495877 3 H -0.051537 0.002008 0.000165 0.000006 0.001586 0.000699 4 H -0.045430 -0.001470 0.001979 -0.000047 0.000009 0.000262 5 H 0.000367 0.000009 -0.000020 0.000000 0.000000 -0.046053 6 H 0.000547 -0.000037 0.000072 0.000000 -0.000007 -0.050084 7 C 5.588392 0.407471 0.414016 -0.045365 -0.049302 -0.312971 8 H 0.407471 0.486283 -0.045746 -0.001205 0.001962 -0.025357 9 C 0.414016 -0.045746 5.252742 0.386308 0.389094 -0.034259 10 H -0.045365 -0.001205 0.386308 0.469294 -0.025926 0.000432 11 H -0.049302 0.001962 0.389094 -0.025926 0.470917 0.000682 12 C -0.312971 -0.025357 -0.034259 0.000432 0.000682 5.606978 13 H -0.026840 -0.011531 0.001846 0.000018 -0.000041 0.408368 14 C -0.042974 0.000129 0.088548 -0.001862 -0.001283 0.406335 15 H 0.000749 -0.000036 -0.001044 -0.000007 -0.000083 -0.051902 16 H 0.000332 0.000112 -0.002196 -0.000033 0.000006 -0.046774 13 14 15 16 1 C 0.000794 -0.004479 0.000090 0.000000 2 C -0.040231 -0.075983 0.000237 0.001744 3 H -0.000047 0.000096 -0.000008 0.000001 4 H 0.000078 -0.000021 0.000001 0.000000 5 H -0.001488 0.002111 0.000016 -0.000050 6 H 0.001936 0.000300 0.001626 0.000004 7 C -0.026840 -0.042974 0.000749 0.000332 8 H -0.011531 0.000129 -0.000036 0.000112 9 C 0.001846 0.088548 -0.001044 -0.002196 10 H 0.000018 -0.001862 -0.000007 -0.000033 11 H -0.000041 -0.001283 -0.000083 0.000006 12 C 0.408368 0.406335 -0.051902 -0.046774 13 H 0.481295 -0.045981 0.002044 -0.001416 14 C -0.045981 5.279035 0.391395 0.387848 15 H 0.002044 0.391395 0.472323 -0.025534 16 H -0.001416 0.387848 -0.025534 0.470210 Mulliken atomic charges: 1 1 C -0.382312 2 C -0.362529 3 H 0.196602 4 H 0.205544 5 H 0.208129 6 H 0.201403 7 C -0.303289 8 H 0.228140 9 C -0.376222 10 H 0.216747 11 H 0.211853 12 C -0.317927 13 H 0.231196 14 C -0.383213 15 H 0.210133 16 H 0.215747 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.019834 2 C 0.047002 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.075149 8 H 0.000000 9 C 0.052377 10 H 0.000000 11 H 0.000000 12 C -0.086731 13 H 0.000000 14 C 0.042667 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 633.4384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0174 Y= 0.3998 Z= -0.3591 Tot= 0.5376 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.6229 YY= -37.5214 ZZ= -36.9178 XY= 1.2198 XZ= 0.0599 YZ= 0.0184 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9356 YY= 1.1660 ZZ= 1.7696 XY= 1.2198 XZ= 0.0599 YZ= 0.0184 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2799 YYY= 1.5945 ZZZ= 0.3953 XYY= 0.2469 XXY= -0.0896 XXZ= 6.0485 XZZ= -0.1619 YZZ= 0.1667 YYZ= -3.0053 XYZ= -1.3917 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -462.5844 YYYY= -334.9750 ZZZZ= -92.6178 XXXY= 18.4207 XXXZ= 0.8430 YYYX= -3.8227 YYYZ= -0.2693 ZZZX= 0.1155 ZZZY= 0.3386 XXYY= -114.6280 XXZZ= -83.2450 YYZZ= -72.5737 XXYZ= 0.2177 YYXZ= -0.1951 ZZXY= 0.2256 N-N= 2.219426951189D+02 E-N=-9.814298976536D+02 KE= 2.305497130252D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002059306 -0.049734118 0.041837959 2 6 -0.022608255 -0.054892661 0.021034820 3 1 -0.013746801 -0.004689231 0.001159673 4 1 -0.013103808 -0.013143604 -0.015459394 5 1 0.019964159 -0.000968372 0.014028935 6 1 0.001314933 -0.000446203 0.015275146 7 6 0.095032424 0.054562855 0.046443689 8 1 0.044075426 0.007012402 0.019490851 9 6 -0.018781702 0.019613728 -0.014911145 10 1 -0.009908671 0.007702138 -0.014877199 11 1 -0.014838275 0.002606334 0.000031313 12 6 -0.065332037 0.007065104 -0.095869701 13 1 -0.022444661 -0.011375514 -0.039924029 14 6 0.007058956 0.016401217 0.004048256 15 1 -0.000330755 0.005916143 0.013375484 16 1 0.011589760 0.014369781 0.004315343 ------------------------------------------------------------------- Cartesian Forces: Max 0.095869701 RMS 0.030471920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.088127310 RMS 0.024705851 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. LST/QST climbing along tangent vector Eigenvalues --- 0.04501 0.01747 0.01772 0.01833 0.03145 Eigenvalues --- 0.03267 0.03315 0.03840 0.00680 0.04725 Eigenvalues --- 0.04929 0.05052 0.05621 0.05918 0.07278 Eigenvalues --- 0.07646 0.07706 0.08078 0.08192 0.08619 Eigenvalues --- 0.08755 0.10112 0.10361 0.12430 0.15994 Eigenvalues --- 0.15999 0.17365 0.21919 0.34443 0.34445 Eigenvalues --- 0.34445 0.34445 0.34450 0.34451 0.34451 Eigenvalues --- 0.34451 0.34617 0.34617 0.38050 0.40063 Eigenvalues --- 0.41644 0.421161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.65788 -0.00309 -0.00413 -0.04903 -0.00413 R6 R7 R8 R9 R10 1 -0.00309 -0.04901 0.00000 0.04885 0.00413 R11 R12 R13 R14 R15 1 0.00309 0.00000 0.04868 0.00309 0.00413 R16 A1 A2 A3 A4 1 -0.52656 -0.00382 -0.02685 -0.10707 0.02481 A5 A6 A7 A8 A9 1 0.02228 0.02308 -0.01332 -0.01070 -0.11404 A10 A11 A12 A13 A14 1 0.02454 0.02251 0.02181 0.00983 -0.00051 A15 A16 A17 A18 A19 1 -0.00932 -0.02364 -0.02187 -0.02481 0.00976 A20 A21 A22 A23 A24 1 -0.00041 -0.00935 -0.02915 -0.03088 -0.02407 A25 A26 A27 A28 A29 1 0.10143 0.03701 -0.00136 0.13478 -0.01054 A30 D1 D2 D3 D4 1 0.02733 -0.01106 0.00382 -0.00545 -0.00012 D5 D6 D7 D8 D9 1 0.01476 0.00549 0.00202 0.01690 0.00764 D10 D11 D12 D13 D14 1 -0.05828 -0.05837 0.00377 0.00368 -0.15154 D15 D16 D17 D18 D19 1 -0.15164 0.07214 0.07220 0.15159 0.15166 D20 D21 D22 D23 D24 1 -0.00394 -0.00387 -0.15152 0.00377 -0.15152 D25 D26 D27 D28 D29 1 0.00377 -0.00982 0.15796 -0.00989 0.15788 D30 D31 D32 D33 D34 1 -0.04873 -0.04873 -0.00002 0.01893 0.00111 D35 D36 D37 D38 D39 1 -0.00615 0.01280 -0.00502 -0.01372 0.00522 D40 D41 D42 1 -0.01259 0.04872 0.04864 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.65788 0.65788 0.03584 0.04501 2 R2 -0.00309 -0.00309 0.01398 0.01747 3 R3 -0.00413 -0.00413 -0.00269 0.01772 4 R4 -0.04903 -0.04903 0.01367 0.01833 5 R5 -0.00413 -0.00413 0.03369 0.03145 6 R6 -0.00309 -0.00309 0.02737 0.03267 7 R7 -0.04901 -0.04901 0.03410 0.03315 8 R8 0.00000 0.00000 -0.00497 0.03840 9 R9 0.04885 0.04885 0.00025 0.00680 10 R10 0.00413 0.00413 -0.00789 0.04725 11 R11 0.00309 0.00309 -0.00743 0.04929 12 R12 0.00000 0.00000 -0.00164 0.05052 13 R13 0.04868 0.04868 -0.00289 0.05621 14 R14 0.00309 0.00309 0.00271 0.05918 15 R15 0.00413 0.00413 0.00113 0.07278 16 R16 -0.52656 -0.52656 -0.00461 0.07646 17 A1 -0.00382 -0.00382 0.00282 0.07706 18 A2 -0.02685 -0.02685 0.00128 0.08078 19 A3 -0.10707 -0.10707 -0.00104 0.08192 20 A4 0.02481 0.02481 -0.00092 0.08619 21 A5 0.02228 0.02228 -0.00393 0.08755 22 A6 0.02308 0.02308 -0.02822 0.10112 23 A7 -0.01332 -0.01332 -0.04181 0.10361 24 A8 -0.01070 -0.01070 -0.00200 0.12430 25 A9 -0.11404 -0.11404 0.00197 0.15994 26 A10 0.02454 0.02454 0.00193 0.15999 27 A11 0.02251 0.02251 0.00495 0.17365 28 A12 0.02181 0.02181 0.03606 0.21919 29 A13 0.00983 0.00983 0.00034 0.34443 30 A14 -0.00051 -0.00051 -0.00467 0.34445 31 A15 -0.00932 -0.00932 -0.01123 0.34445 32 A16 -0.02364 -0.02364 -0.00527 0.34445 33 A17 -0.02187 -0.02187 -0.00019 0.34450 34 A18 -0.02481 -0.02481 -0.00761 0.34451 35 A19 0.00976 0.00976 -0.00944 0.34451 36 A20 -0.00041 -0.00041 -0.00773 0.34451 37 A21 -0.00935 -0.00935 -0.01520 0.34617 38 A22 -0.02915 -0.02915 -0.01419 0.34617 39 A23 -0.03088 -0.03088 -0.01027 0.38050 40 A24 -0.02407 -0.02407 -0.00176 0.40063 41 A25 0.10143 0.10143 -0.02793 0.41644 42 A26 0.03701 0.03701 -0.06225 0.42116 43 A27 -0.00136 -0.00136 0.000001000.00000 44 A28 0.13478 0.13478 0.000001000.00000 45 A29 -0.01054 -0.01054 0.000001000.00000 46 A30 0.02733 0.02733 0.000001000.00000 47 D1 -0.01106 -0.01106 0.000001000.00000 48 D2 0.00382 0.00382 0.000001000.00000 49 D3 -0.00545 -0.00545 0.000001000.00000 50 D4 -0.00012 -0.00012 0.000001000.00000 51 D5 0.01476 0.01476 0.000001000.00000 52 D6 0.00549 0.00549 0.000001000.00000 53 D7 0.00202 0.00202 0.000001000.00000 54 D8 0.01690 0.01690 0.000001000.00000 55 D9 0.00764 0.00764 0.000001000.00000 56 D10 -0.05828 -0.05828 0.000001000.00000 57 D11 -0.05837 -0.05837 0.000001000.00000 58 D12 0.00377 0.00377 0.000001000.00000 59 D13 0.00368 0.00368 0.000001000.00000 60 D14 -0.15154 -0.15154 0.000001000.00000 61 D15 -0.15164 -0.15164 0.000001000.00000 62 D16 0.07214 0.07214 0.000001000.00000 63 D17 0.07220 0.07220 0.000001000.00000 64 D18 0.15159 0.15159 0.000001000.00000 65 D19 0.15166 0.15166 0.000001000.00000 66 D20 -0.00394 -0.00394 0.000001000.00000 67 D21 -0.00387 -0.00387 0.000001000.00000 68 D22 -0.15152 -0.15152 0.000001000.00000 69 D23 0.00377 0.00377 0.000001000.00000 70 D24 -0.15152 -0.15152 0.000001000.00000 71 D25 0.00377 0.00377 0.000001000.00000 72 D26 -0.00982 -0.00982 0.000001000.00000 73 D27 0.15796 0.15796 0.000001000.00000 74 D28 -0.00989 -0.00989 0.000001000.00000 75 D29 0.15788 0.15788 0.000001000.00000 76 D30 -0.04873 -0.04873 0.000001000.00000 77 D31 -0.04873 -0.04873 0.000001000.00000 78 D32 -0.00002 -0.00002 0.000001000.00000 79 D33 0.01893 0.01893 0.000001000.00000 80 D34 0.00111 0.00111 0.000001000.00000 81 D35 -0.00615 -0.00615 0.000001000.00000 82 D36 0.01280 0.01280 0.000001000.00000 83 D37 -0.00502 -0.00502 0.000001000.00000 84 D38 -0.01372 -0.01372 0.000001000.00000 85 D39 0.00522 0.00522 0.000001000.00000 86 D40 -0.01259 -0.01259 0.000001000.00000 87 D41 0.04872 0.04872 0.000001000.00000 88 D42 0.04864 0.04864 0.000001000.00000 RFO step: Lambda0=6.483159113D-02 Lambda=-6.79590757D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.155 Iteration 1 RMS(Cart)= 0.03381944 RMS(Int)= 0.00048964 Iteration 2 RMS(Cart)= 0.00071363 RMS(Int)= 0.00015847 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.09881 0.06113 0.00000 -0.15243 -0.15246 4.94635 R2 2.06585 -0.01285 0.00000 -0.00152 -0.00152 2.06433 R3 2.06575 -0.01431 0.00000 -0.00150 -0.00150 2.06425 R4 2.69309 -0.08750 0.00000 -0.00005 -0.00010 2.69299 R5 2.06575 -0.01400 0.00000 -0.00144 -0.00144 2.06431 R6 2.06585 -0.01318 0.00000 -0.00158 -0.00158 2.06427 R7 2.68271 -0.08813 0.00000 0.00020 0.00026 2.68297 R8 2.06301 -0.03040 0.00000 -0.00567 -0.00567 2.05734 R9 2.69590 -0.05008 0.00000 -0.02193 -0.02200 2.67390 R10 2.06575 -0.01467 0.00000 -0.00393 -0.00393 2.06182 R11 2.06585 -0.01358 0.00000 -0.00343 -0.00343 2.06242 R12 2.06301 -0.02839 0.00000 -0.00530 -0.00530 2.05771 R13 2.68164 -0.03645 0.00000 -0.01956 -0.01950 2.66214 R14 2.06585 -0.01342 0.00000 -0.00340 -0.00340 2.06245 R15 2.06575 -0.01454 0.00000 -0.00390 -0.00390 2.06184 R16 4.65969 0.03702 0.00000 0.18724 0.18727 4.84696 A1 1.93921 -0.03362 0.00000 -0.01315 -0.01310 1.92611 A2 1.83694 0.00608 0.00000 0.00962 0.00988 1.84682 A3 1.39895 0.02251 0.00000 0.04423 0.04408 1.44303 A4 1.97340 0.00951 0.00000 -0.00461 -0.00483 1.96856 A5 2.08703 -0.00510 0.00000 -0.00848 -0.00855 2.07848 A6 2.10521 -0.00264 0.00000 -0.00780 -0.00847 2.09674 A7 1.89441 0.00475 0.00000 0.00491 0.00503 1.89944 A8 1.91345 -0.03310 0.00000 -0.01097 -0.01092 1.90252 A9 1.35895 0.02334 0.00000 0.04687 0.04690 1.40585 A10 1.97009 0.01043 0.00000 -0.00442 -0.00463 1.96546 A11 2.09915 -0.00292 0.00000 -0.00762 -0.00823 2.09092 A12 2.10013 -0.00577 0.00000 -0.00838 -0.00854 2.09159 A13 2.04749 -0.01621 0.00000 -0.00606 -0.00605 2.04144 A14 2.18807 0.03364 0.00000 0.00692 0.00686 2.19493 A15 2.04759 -0.01756 0.00000 -0.00094 -0.00093 2.04666 A16 2.10893 -0.00512 0.00000 0.00499 0.00477 2.11371 A17 2.08259 -0.00773 0.00000 0.00395 0.00368 2.08628 A18 1.97369 0.01031 0.00000 0.01023 0.00997 1.98366 A19 2.05150 -0.01994 0.00000 -0.00735 -0.00740 2.04410 A20 2.18001 0.03226 0.00000 0.00650 0.00657 2.18658 A21 2.05159 -0.01253 0.00000 0.00072 0.00067 2.05225 A22 2.06607 -0.00427 0.00000 0.00654 0.00611 2.07219 A23 2.10316 -0.00527 0.00000 0.00732 0.00694 2.11010 A24 1.97603 0.00818 0.00000 0.00977 0.00954 1.98556 A25 1.41816 0.03475 0.00000 -0.01371 -0.01387 1.40429 A26 1.81034 0.00259 0.00000 -0.01051 -0.01043 1.79990 A27 1.94853 -0.03448 0.00000 -0.01368 -0.01360 1.93493 A28 1.50543 0.02835 0.00000 -0.02527 -0.02522 1.48021 A29 1.92210 -0.03351 0.00000 -0.01092 -0.01085 1.91125 A30 1.78660 0.00591 0.00000 -0.00695 -0.00691 1.77969 D1 -2.14161 0.00466 0.00000 0.00771 0.00780 -2.13380 D2 0.01756 -0.00052 0.00000 -0.00161 -0.00164 0.01592 D3 2.07953 0.00186 0.00000 0.00364 0.00347 2.08300 D4 0.00030 0.00084 0.00000 0.00067 0.00065 0.00095 D5 2.15946 -0.00435 0.00000 -0.00864 -0.00879 2.15066 D6 -2.06175 -0.00197 0.00000 -0.00339 -0.00369 -2.06544 D7 2.08147 0.00267 0.00000 0.00166 0.00200 2.08346 D8 -2.04255 -0.00252 0.00000 -0.00765 -0.00745 -2.05000 D9 0.01942 -0.00014 0.00000 -0.00241 -0.00234 0.01708 D10 -1.25889 -0.02920 0.00000 -0.00038 -0.00041 -1.25930 D11 1.87333 -0.04618 0.00000 -0.01069 -0.01076 1.86258 D12 3.12588 -0.00266 0.00000 -0.00907 -0.00899 3.11689 D13 -0.02508 -0.01964 0.00000 -0.01939 -0.01933 -0.04441 D14 0.52090 -0.00920 0.00000 0.03634 0.03619 0.55709 D15 -2.63006 -0.02618 0.00000 0.02603 0.02585 -2.60421 D16 1.30751 0.02732 0.00000 -0.00500 -0.00496 1.30255 D17 -1.81954 0.04463 0.00000 0.00535 0.00535 -1.81419 D18 -0.51708 0.00883 0.00000 -0.03688 -0.03676 -0.55384 D19 2.63906 0.02614 0.00000 -0.02653 -0.02645 2.61261 D20 -3.12906 0.00203 0.00000 0.00841 0.00837 -3.12069 D21 0.02708 0.01934 0.00000 0.01877 0.01868 0.04576 D22 2.63265 0.01803 0.00000 0.06061 0.06071 2.69336 D23 0.02851 0.02031 0.00000 0.01725 0.01719 0.04569 D24 -0.51832 0.00106 0.00000 0.05026 0.05032 -0.46800 D25 -3.12246 0.00334 0.00000 0.00690 0.00679 -3.11566 D26 -0.05061 -0.01983 0.00000 -0.01512 -0.01503 -0.06564 D27 -2.61549 -0.01985 0.00000 -0.06322 -0.06329 -2.67877 D28 3.10553 -0.00246 0.00000 -0.00471 -0.00462 3.10092 D29 0.54065 -0.00248 0.00000 -0.05281 -0.05287 0.48779 D30 -1.89089 0.04136 0.00000 0.04022 0.04021 -1.85068 D31 1.24133 0.02439 0.00000 0.02988 0.02982 1.27115 D32 0.00089 -0.00006 0.00000 0.00037 0.00033 0.00122 D33 2.07609 0.00193 0.00000 -0.00367 -0.00360 2.07248 D34 -2.10089 -0.00108 0.00000 -0.00131 -0.00137 -2.10227 D35 2.09095 0.00129 0.00000 0.00325 0.00322 2.09416 D36 -2.11704 0.00328 0.00000 -0.00079 -0.00072 -2.11776 D37 -0.01084 0.00027 0.00000 0.00157 0.00151 -0.00933 D38 -2.06152 -0.00321 0.00000 0.00169 0.00165 -2.05987 D39 0.01368 -0.00122 0.00000 -0.00236 -0.00229 0.01139 D40 2.11988 -0.00423 0.00000 0.00000 -0.00006 2.11983 D41 1.88482 -0.04308 0.00000 -0.04071 -0.04064 1.84418 D42 -1.24223 -0.02572 0.00000 -0.03030 -0.03023 -1.27245 Item Value Threshold Converged? Maximum Force 0.088127 0.000450 NO RMS Force 0.024706 0.000300 NO Maximum Displacement 0.080572 0.001800 NO RMS Displacement 0.033773 0.001200 NO Predicted change in Energy=-8.828465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850979 0.191806 0.957913 2 6 0 -1.045695 -0.383472 -0.751757 3 1 0 1.822803 0.199337 0.459080 4 1 0 0.585318 1.162946 1.381644 5 1 0 -1.774232 0.430474 -0.757206 6 1 0 -0.599402 -0.554273 -1.734056 7 6 0 0.401821 -1.008063 1.581930 8 1 0 -0.560745 -0.970274 2.089173 9 6 0 1.085562 -2.246863 1.580477 10 1 0 0.929660 -2.977681 2.375479 11 1 0 2.064613 -2.320441 1.103850 12 6 0 -1.206978 -1.468777 0.149264 13 1 0 -1.674978 -1.252317 1.108331 14 6 0 -0.785488 -2.792054 -0.087056 15 1 0 -0.349168 -3.038382 -1.056649 16 1 0 -1.282678 -3.633527 0.397901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.617497 0.000000 3 H 1.092397 3.167660 0.000000 4 H 1.092354 3.098872 1.819624 0.000000 5 H 3.144889 1.092384 3.804133 3.267822 0.000000 6 H 3.147528 1.092365 3.353334 3.749664 1.817743 7 C 1.425070 2.816294 2.176648 2.187936 3.503734 8 H 2.150149 2.941156 3.115524 2.522832 3.396545 9 C 2.527789 3.667941 2.790152 3.452039 4.561941 10 H 3.472943 4.517915 3.816246 4.272127 5.360995 11 H 2.793848 4.107206 2.612180 3.794663 5.076198 12 C 2.765255 1.419767 3.472486 3.414242 2.179591 13 H 2.913516 2.147282 3.842304 3.319207 2.514332 14 C 3.559973 2.512131 4.006229 4.436013 3.436772 15 H 3.991607 2.761640 4.183027 4.946684 3.762105 16 H 4.415799 3.455537 4.933417 5.240545 4.253470 6 7 8 9 10 6 H 0.000000 7 C 3.493442 0.000000 8 H 3.845989 1.088695 0.000000 9 C 4.085351 1.414966 2.144475 0.000000 10 H 5.009912 2.188088 2.516537 1.091068 0.000000 11 H 4.274346 2.171583 3.112284 1.091388 1.826779 12 C 2.179991 2.202958 2.104607 2.812388 3.434828 13 H 3.118220 2.144074 1.510998 2.971973 3.371451 14 C 2.784762 2.716218 2.846993 2.564903 3.006704 15 H 2.586947 3.412957 3.770681 3.104735 3.663139 16 H 3.807087 3.336544 3.236435 2.988291 3.038978 11 12 13 14 15 11 H 0.000000 12 C 3.512815 0.000000 13 H 3.889145 1.088894 0.000000 14 C 3.124700 1.408746 2.142647 0.000000 15 H 3.318061 2.157249 3.104020 1.091404 0.000000 16 H 3.664275 2.180297 2.515705 1.091081 1.827937 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 1.102637 -1.419022 0.186529 2 6 0 -1.492145 -1.075358 0.203623 3 1 0 1.479429 -1.519339 1.206968 4 1 0 1.280958 -2.309930 -0.419871 5 1 0 -1.956632 -1.867600 -0.387907 6 1 0 -1.842592 -1.063215 1.238176 7 6 0 1.086082 -0.130691 -0.422366 8 1 0 0.725825 -0.074058 -1.448166 9 6 0 1.474842 1.081196 0.195956 10 1 0 1.830752 1.926598 -0.394851 11 1 0 1.864604 1.064274 1.215234 12 6 0 -1.100608 0.136532 -0.423879 13 1 0 -0.777626 0.076135 -1.462014 14 6 0 -1.070040 1.401046 0.196311 15 1 0 -1.426029 1.489936 1.224188 16 1 0 -1.183301 2.314978 -0.388803 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2840844 3.3795053 2.1652431 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 221.5664765344 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) = -231.480684046 A.U. after 15 cycles Convg = 0.5330D-08 -V/T = 2.0039 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001876086 -0.036472780 0.022134963 2 6 -0.007854000 -0.036577467 0.017604785 3 1 -0.013338562 -0.004377876 0.000866550 4 1 -0.011991213 -0.013016110 -0.013164729 5 1 0.018168057 -0.001731901 0.013625297 6 1 0.001140519 -0.000471308 0.014605643 7 6 0.086198458 0.023701777 0.045073584 8 1 0.035586326 0.006061469 0.015284362 9 6 -0.012167354 0.037044618 -0.002334874 10 1 -0.010848359 0.005250516 -0.015737811 11 1 -0.013559736 0.001655156 -0.000246996 12 6 -0.054101375 -0.018549953 -0.079294620 13 1 -0.017710429 -0.009192596 -0.032497564 14 6 -0.011612413 0.028789005 -0.004578358 15 1 0.000414524 0.004981284 0.012470109 16 1 0.013551644 0.012906165 0.006189658 ------------------------------------------------------------------- Cartesian Forces: Max 0.086198458 RMS 0.025488352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063589807 RMS 0.020921573 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 LST/QST climbing along tangent vector Eigenvalues --- -0.11928 0.00669 0.01776 0.01793 0.01950 Eigenvalues --- 0.03187 0.03275 0.03910 0.04894 0.04997 Eigenvalues --- 0.05052 0.05169 0.05468 0.05945 0.07307 Eigenvalues --- 0.07701 0.07707 0.07977 0.08103 0.08493 Eigenvalues --- 0.08698 0.10200 0.11324 0.12347 0.15989 Eigenvalues --- 0.15997 0.17401 0.22154 0.34416 0.34444 Eigenvalues --- 0.34445 0.34445 0.34448 0.34450 0.34451 Eigenvalues --- 0.34451 0.34617 0.34645 0.37858 0.38217 Eigenvalues --- 0.40284 0.423461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.65969 -0.00322 -0.00426 -0.04930 -0.00426 R6 R7 R8 R9 R10 1 -0.00322 -0.04992 -0.00029 0.04891 0.00398 R11 R12 R13 R14 R15 1 0.00296 -0.00027 0.04805 0.00296 0.00398 R16 A1 A2 A3 A4 1 -0.52469 -0.00494 -0.02830 -0.10551 0.02633 A5 A6 A7 A8 A9 1 0.02363 0.02662 -0.01400 -0.01186 -0.11349 A10 A11 A12 A13 A14 1 0.02593 0.02568 0.02383 0.00932 0.00042 A15 A16 A17 A18 A19 1 -0.00975 -0.02157 -0.01996 -0.02317 0.00947 A20 A21 A22 A23 A24 1 -0.00008 -0.00941 -0.02642 -0.02766 -0.02247 A25 A26 A27 A28 A29 1 0.10303 0.03631 -0.00270 0.13494 -0.01173 A30 D1 D2 D3 D4 1 0.02696 -0.01153 0.00403 -0.00495 0.00000 D5 D6 D7 D8 D9 1 0.01557 0.00659 0.00067 0.01624 0.00725 D10 D11 D12 D13 D14 1 -0.05887 -0.05935 0.00285 0.00237 -0.15099 D15 D16 D17 D18 D19 1 -0.15147 0.07279 0.07357 0.15126 0.15204 D20 D21 D22 D23 D24 1 -0.00326 -0.00247 -0.15129 0.00516 -0.15158 D25 D26 D27 D28 D29 1 0.00487 -0.01134 0.15746 -0.01080 0.15801 D30 D31 D32 D33 D34 1 -0.04723 -0.04752 0.00015 0.01874 0.00193 D35 D36 D37 D38 D39 1 -0.00645 0.01214 -0.00467 -0.01372 0.00486 D40 D41 D42 1 -0.01195 0.04678 0.04732 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.65969 0.65969 0.01011 -0.11928 2 R2 -0.00322 -0.00322 0.00018 0.00669 3 R3 -0.00426 -0.00426 -0.00043 0.01776 4 R4 -0.04930 -0.04930 0.00001 0.01793 5 R5 -0.00426 -0.00426 0.00163 0.01950 6 R6 -0.00322 -0.00322 -0.00077 0.03187 7 R7 -0.04992 -0.04992 -0.00338 0.03275 8 R8 -0.00029 -0.00029 0.00223 0.03910 9 R9 0.04891 0.04891 0.01213 0.04894 10 R10 0.00398 0.00398 0.00154 0.04997 11 R11 0.00296 0.00296 0.03591 0.05052 12 R12 -0.00027 -0.00027 0.00058 0.05169 13 R13 0.04805 0.04805 0.00119 0.05468 14 R14 0.00296 0.00296 -0.00181 0.05945 15 R15 0.00398 0.00398 0.00164 0.07307 16 R16 -0.52469 -0.52469 0.00160 0.07701 17 A1 -0.00494 -0.00494 0.00212 0.07707 18 A2 -0.02830 -0.02830 0.00106 0.07977 19 A3 -0.10551 -0.10551 0.00022 0.08103 20 A4 0.02633 0.02633 0.00151 0.08493 21 A5 0.02363 0.02363 -0.00125 0.08698 22 A6 0.02662 0.02662 -0.00249 0.10200 23 A7 -0.01400 -0.01400 -0.04999 0.11324 24 A8 -0.01186 -0.01186 -0.00515 0.12347 25 A9 -0.11349 -0.11349 0.00181 0.15989 26 A10 0.02593 0.02593 0.00213 0.15997 27 A11 0.02568 0.02568 0.00403 0.17401 28 A12 0.02383 0.02383 0.03207 0.22154 29 A13 0.00932 0.00932 -0.01281 0.34416 30 A14 0.00042 0.00042 -0.00152 0.34444 31 A15 -0.00975 -0.00975 0.00000 0.34445 32 A16 -0.02157 -0.02157 -0.00010 0.34445 33 A17 -0.01996 -0.01996 -0.00068 0.34448 34 A18 -0.02317 -0.02317 -0.00101 0.34450 35 A19 0.00947 0.00947 0.00000 0.34451 36 A20 -0.00008 -0.00008 -0.00030 0.34451 37 A21 -0.00941 -0.00941 -0.00105 0.34617 38 A22 -0.02642 -0.02642 -0.02155 0.34645 39 A23 -0.02766 -0.02766 -0.00536 0.37858 40 A24 -0.02247 -0.02247 -0.00746 0.38217 41 A25 0.10303 0.10303 0.00304 0.40284 42 A26 0.03631 0.03631 -0.06176 0.42346 43 A27 -0.00270 -0.00270 0.000001000.00000 44 A28 0.13494 0.13494 0.000001000.00000 45 A29 -0.01173 -0.01173 0.000001000.00000 46 A30 0.02696 0.02696 0.000001000.00000 47 D1 -0.01153 -0.01153 0.000001000.00000 48 D2 0.00403 0.00403 0.000001000.00000 49 D3 -0.00495 -0.00495 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 0.01557 0.01557 0.000001000.00000 52 D6 0.00659 0.00659 0.000001000.00000 53 D7 0.00067 0.00067 0.000001000.00000 54 D8 0.01624 0.01624 0.000001000.00000 55 D9 0.00725 0.00725 0.000001000.00000 56 D10 -0.05887 -0.05887 0.000001000.00000 57 D11 -0.05935 -0.05935 0.000001000.00000 58 D12 0.00285 0.00285 0.000001000.00000 59 D13 0.00237 0.00237 0.000001000.00000 60 D14 -0.15099 -0.15099 0.000001000.00000 61 D15 -0.15147 -0.15147 0.000001000.00000 62 D16 0.07279 0.07279 0.000001000.00000 63 D17 0.07357 0.07357 0.000001000.00000 64 D18 0.15126 0.15126 0.000001000.00000 65 D19 0.15204 0.15204 0.000001000.00000 66 D20 -0.00326 -0.00326 0.000001000.00000 67 D21 -0.00247 -0.00247 0.000001000.00000 68 D22 -0.15129 -0.15129 0.000001000.00000 69 D23 0.00516 0.00516 0.000001000.00000 70 D24 -0.15158 -0.15158 0.000001000.00000 71 D25 0.00487 0.00487 0.000001000.00000 72 D26 -0.01134 -0.01134 0.000001000.00000 73 D27 0.15746 0.15746 0.000001000.00000 74 D28 -0.01080 -0.01080 0.000001000.00000 75 D29 0.15801 0.15801 0.000001000.00000 76 D30 -0.04723 -0.04723 0.000001000.00000 77 D31 -0.04752 -0.04752 0.000001000.00000 78 D32 0.00015 0.00015 0.000001000.00000 79 D33 0.01874 0.01874 0.000001000.00000 80 D34 0.00193 0.00193 0.000001000.00000 81 D35 -0.00645 -0.00645 0.000001000.00000 82 D36 0.01214 0.01214 0.000001000.00000 83 D37 -0.00467 -0.00467 0.000001000.00000 84 D38 -0.01372 -0.01372 0.000001000.00000 85 D39 0.00486 0.00486 0.000001000.00000 86 D40 -0.01195 -0.01195 0.000001000.00000 87 D41 0.04678 0.04678 0.000001000.00000 88 D42 0.04732 0.04732 0.000001000.00000 RFO step: Lambda0=8.505183836D-04 Lambda=-4.53553375D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.542 Iteration 1 RMS(Cart)= 0.04745576 RMS(Int)= 0.00098906 Iteration 2 RMS(Cart)= 0.00138856 RMS(Int)= 0.00018266 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00018266 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.94635 0.03899 0.00000 0.04806 0.04801 4.99436 R2 2.06433 -0.01229 0.00000 -0.00800 -0.00800 2.05634 R3 2.06425 -0.01376 0.00000 -0.00894 -0.00894 2.05531 R4 2.69299 -0.06359 0.00000 -0.02386 -0.02388 2.66912 R5 2.06431 -0.01348 0.00000 -0.00875 -0.00875 2.05556 R6 2.06427 -0.01259 0.00000 -0.00819 -0.00819 2.05608 R7 2.68297 -0.06346 0.00000 -0.02246 -0.02243 2.66054 R8 2.05734 -0.02413 0.00000 -0.01364 -0.01364 2.04370 R9 2.67390 -0.06134 0.00000 -0.04537 -0.04538 2.62851 R10 2.06182 -0.01343 0.00000 -0.00906 -0.00906 2.05276 R11 2.06242 -0.01217 0.00000 -0.00801 -0.00801 2.05442 R12 2.05771 -0.02284 0.00000 -0.01309 -0.01309 2.04462 R13 2.66214 -0.05089 0.00000 -0.03920 -0.03919 2.62295 R14 2.06245 -0.01204 0.00000 -0.00793 -0.00793 2.05452 R15 2.06184 -0.01338 0.00000 -0.00905 -0.00905 2.05279 R16 4.84696 0.04128 0.00000 0.13151 0.13156 4.97852 A1 1.92611 -0.02889 0.00000 -0.03947 -0.03950 1.88661 A2 1.84682 0.00319 0.00000 -0.00347 -0.00349 1.84334 A3 1.44303 0.02155 0.00000 0.04350 0.04337 1.48640 A4 1.96856 0.00904 0.00000 0.01009 0.00975 1.97832 A5 2.07848 -0.00442 0.00000 -0.00707 -0.00649 2.07199 A6 2.09674 -0.00311 0.00000 -0.00399 -0.00413 2.09261 A7 1.89944 0.00152 0.00000 -0.00797 -0.00808 1.89136 A8 1.90252 -0.02858 0.00000 -0.03856 -0.03865 1.86388 A9 1.40585 0.02291 0.00000 0.04741 0.04737 1.45323 A10 1.96546 0.01000 0.00000 0.01085 0.01042 1.97588 A11 2.09092 -0.00314 0.00000 -0.00311 -0.00316 2.08775 A12 2.09159 -0.00538 0.00000 -0.00869 -0.00810 2.08349 A13 2.04144 -0.01116 0.00000 -0.00453 -0.00472 2.03673 A14 2.19493 0.02459 0.00000 0.01150 0.01140 2.20633 A15 2.04666 -0.01367 0.00000 -0.00752 -0.00770 2.03896 A16 2.11371 -0.00331 0.00000 -0.00262 -0.00274 2.11096 A17 2.08628 -0.00514 0.00000 -0.00239 -0.00196 2.08432 A18 1.98366 0.00853 0.00000 0.00917 0.00887 1.99254 A19 2.04410 -0.01383 0.00000 -0.00703 -0.00721 2.03689 A20 2.18658 0.02391 0.00000 0.01162 0.01144 2.19802 A21 2.05225 -0.01040 0.00000 -0.00532 -0.00550 2.04675 A22 2.07219 -0.00237 0.00000 -0.00011 0.00017 2.07235 A23 2.11010 -0.00323 0.00000 -0.00134 -0.00143 2.10866 A24 1.98556 0.00690 0.00000 0.00808 0.00784 1.99340 A25 1.40429 0.02535 0.00000 0.03231 0.03237 1.43666 A26 1.79990 0.00200 0.00000 -0.00250 -0.00254 1.79737 A27 1.93493 -0.02917 0.00000 -0.03977 -0.03991 1.89502 A28 1.48021 0.01991 0.00000 0.02587 0.02592 1.50612 A29 1.91125 -0.02863 0.00000 -0.03993 -0.04002 1.87123 A30 1.77969 0.00478 0.00000 -0.00016 -0.00022 1.77947 D1 -2.13380 0.00441 0.00000 0.01523 0.01485 -2.11895 D2 0.01592 -0.00038 0.00000 -0.00085 -0.00082 0.01510 D3 2.08300 0.00092 0.00000 0.00437 0.00388 2.08688 D4 0.00095 0.00086 0.00000 0.00279 0.00274 0.00369 D5 2.15066 -0.00394 0.00000 -0.01328 -0.01293 2.13774 D6 -2.06544 -0.00263 0.00000 -0.00807 -0.00823 -2.07367 D7 2.08346 0.00311 0.00000 0.00960 0.00973 2.09320 D8 -2.05000 -0.00169 0.00000 -0.00647 -0.00594 -2.05594 D9 0.01708 -0.00038 0.00000 -0.00126 -0.00124 0.01584 D10 -1.25930 -0.02265 0.00000 -0.03529 -0.03526 -1.29456 D11 1.86258 -0.03828 0.00000 -0.06947 -0.06950 1.79308 D12 3.11689 -0.00102 0.00000 -0.01333 -0.01327 3.10362 D13 -0.04441 -0.01665 0.00000 -0.04751 -0.04751 -0.09192 D14 0.55709 -0.00680 0.00000 -0.01472 -0.01476 0.54233 D15 -2.60421 -0.02243 0.00000 -0.04891 -0.04900 -2.65321 D16 1.30255 0.02101 0.00000 0.03140 0.03145 1.33400 D17 -1.81419 0.03730 0.00000 0.06770 0.06776 -1.74643 D18 -0.55384 0.00668 0.00000 0.01459 0.01462 -0.53922 D19 2.61261 0.02297 0.00000 0.05089 0.05093 2.66354 D20 -3.12069 0.00065 0.00000 0.01299 0.01294 -3.10775 D21 0.04576 0.01694 0.00000 0.04929 0.04925 0.09501 D22 2.69336 0.01946 0.00000 0.05875 0.05879 2.75215 D23 0.04569 0.01694 0.00000 0.04659 0.04661 0.09230 D24 -0.46800 0.00381 0.00000 0.02450 0.02454 -0.44345 D25 -3.11566 0.00129 0.00000 0.01235 0.01236 -3.10330 D26 -0.06564 -0.01667 0.00000 -0.04703 -0.04706 -0.11270 D27 -2.67877 -0.02145 0.00000 -0.06344 -0.06348 -2.74225 D28 3.10092 -0.00027 0.00000 -0.01056 -0.01055 3.09037 D29 0.48779 -0.00505 0.00000 -0.02697 -0.02697 0.46082 D30 -1.85068 0.03681 0.00000 0.07485 0.07487 -1.77581 D31 1.27115 0.02117 0.00000 0.04060 0.04062 1.31177 D32 0.00122 -0.00003 0.00000 0.00080 0.00079 0.00202 D33 2.07248 0.00191 0.00000 0.00624 0.00592 2.07841 D34 -2.10227 -0.00065 0.00000 -0.00280 -0.00292 -2.10518 D35 2.09416 0.00082 0.00000 0.00382 0.00392 2.09808 D36 -2.11776 0.00276 0.00000 0.00926 0.00905 -2.10871 D37 -0.00933 0.00020 0.00000 0.00022 0.00020 -0.00912 D38 -2.05987 -0.00283 0.00000 -0.00718 -0.00682 -2.06669 D39 0.01139 -0.00089 0.00000 -0.00175 -0.00169 0.00970 D40 2.11983 -0.00345 0.00000 -0.01079 -0.01054 2.10929 D41 1.84418 -0.03873 0.00000 -0.07854 -0.07856 1.76562 D42 -1.27245 -0.02233 0.00000 -0.04206 -0.04204 -1.31450 Item Value Threshold Converged? Maximum Force 0.063590 0.000450 NO RMS Force 0.020922 0.000300 NO Maximum Displacement 0.192667 0.001800 NO RMS Displacement 0.047556 0.001200 NO Predicted change in Energy=-4.359064D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.860643 0.186044 0.971526 2 6 0 -1.054226 -0.395673 -0.754688 3 1 0 1.808648 0.186225 0.437304 4 1 0 0.597956 1.157644 1.383738 5 1 0 -1.768524 0.424640 -0.763527 6 1 0 -0.572180 -0.554880 -1.717025 7 6 0 0.456021 -0.993137 1.635444 8 1 0 -0.473594 -0.946091 2.186078 9 6 0 1.103797 -2.223572 1.601428 10 1 0 0.952833 -2.956348 2.388983 11 1 0 2.059374 -2.310097 1.090271 12 6 0 -1.265219 -1.492864 0.101950 13 1 0 -1.776933 -1.290967 1.033635 14 6 0 -0.817672 -2.789562 -0.109800 15 1 0 -0.343408 -3.030566 -1.057960 16 1 0 -1.306124 -3.632358 0.370965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.642903 0.000000 3 H 1.088166 3.155233 0.000000 4 H 1.087625 3.116948 1.818012 0.000000 5 H 3.159091 1.087755 3.780872 3.278455 0.000000 6 H 3.135324 1.088029 3.295255 3.730507 1.816550 7 C 1.412436 2.889731 2.157784 2.170105 3.565635 8 H 2.130037 3.047655 3.090142 2.493526 3.500845 9 C 2.502429 3.680973 2.767511 3.425767 4.566866 10 H 3.448524 4.524159 3.797003 4.249869 5.364251 11 H 2.771602 4.094314 2.592461 3.774532 5.056496 12 C 2.845028 1.407898 3.518587 3.484191 2.163143 13 H 3.023612 2.126490 3.923531 3.429047 2.484586 14 C 3.583329 2.490491 4.006518 4.451415 3.415051 15 H 3.989378 2.745888 4.149084 4.938538 3.749146 16 H 4.431225 3.436085 4.928263 5.253127 4.237938 6 7 8 9 10 6 H 0.000000 7 C 3.533881 0.000000 8 H 3.923898 1.081479 0.000000 9 C 4.074992 1.390950 2.112329 0.000000 10 H 4.995199 2.160751 2.473257 1.086275 0.000000 11 H 4.229276 2.145306 3.078511 1.087150 1.824479 12 C 2.160738 2.358813 2.295477 2.897345 3.506004 13 H 3.091825 2.331730 1.773628 3.080706 3.473052 14 C 2.763556 2.809861 2.964427 2.634519 3.066990 15 H 2.572106 3.470538 3.858208 3.133367 3.683364 16 H 3.790679 3.416073 3.347203 3.050646 3.103591 11 12 13 14 15 11 H 0.000000 12 C 3.563364 0.000000 13 H 3.969771 1.081966 0.000000 14 C 3.153958 1.388007 2.115044 0.000000 15 H 3.302625 2.135336 3.075056 1.087206 0.000000 16 H 3.686781 2.156729 2.478488 1.086290 1.825049 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 -1.179334 1.362041 0.182899 2 6 0 1.453250 1.129352 0.199960 3 1 0 -1.517689 1.448267 1.213524 4 1 0 -1.391322 2.245030 -0.415699 5 1 0 1.873315 1.946157 -0.382780 6 1 0 1.763256 1.142899 1.242802 7 6 0 -1.168623 0.086395 -0.423391 8 1 0 -0.860988 0.043368 -1.459299 9 6 0 -1.456691 -1.124932 0.196644 10 1 0 -1.773855 -1.987458 -0.382537 11 1 0 -1.804429 -1.128254 1.226674 12 6 0 1.182549 -0.103311 -0.424089 13 1 0 0.909047 -0.068922 -1.470352 14 6 0 1.168636 -1.344820 0.196415 15 1 0 1.485787 -1.414182 1.234019 16 1 0 1.318155 -2.255256 -0.376974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3363739 3.2156341 2.1108699 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 220.4159285208 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) = -231.518371493 A.U. after 15 cycles Convg = 0.8409D-08 -V/T = 2.0036 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003488276 -0.026825375 0.010238184 2 6 0.000423554 -0.024207460 0.013714634 3 1 -0.010748271 -0.002714513 -0.000179190 4 1 -0.010870630 -0.010207437 -0.011172719 5 1 0.015276776 -0.000515896 0.012107531 6 1 0.001267903 0.000435727 0.011299358 7 6 0.052445191 0.015350862 0.025886783 8 1 0.017571311 0.004077751 0.008800099 9 6 -0.004574063 0.026345908 -0.001740522 10 1 -0.010345177 0.002566072 -0.013647434 11 1 -0.010546221 -0.000025995 -0.000772520 12 6 -0.031242366 -0.011533086 -0.048088960 13 1 -0.010082729 -0.004612404 -0.016346464 14 6 -0.008935825 0.019135522 -0.007088140 15 1 0.001442681 0.002908226 0.010092727 16 1 0.012406142 0.009822099 0.006896631 ------------------------------------------------------------------- Cartesian Forces: Max 0.052445191 RMS 0.016136088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041327858 RMS 0.012405892 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.20236 0.00631 0.01768 0.01823 0.01877 Eigenvalues --- 0.02726 0.03192 0.04168 0.04977 0.05272 Eigenvalues --- 0.05389 0.05600 0.05979 0.07163 0.07276 Eigenvalues --- 0.07797 0.07838 0.07910 0.08237 0.08311 Eigenvalues --- 0.08510 0.10249 0.12182 0.15339 0.15993 Eigenvalues --- 0.16072 0.17494 0.28095 0.34392 0.34445 Eigenvalues --- 0.34445 0.34445 0.34448 0.34450 0.34451 Eigenvalues --- 0.34451 0.34617 0.35851 0.38328 0.39729 Eigenvalues --- 0.40629 0.462471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.64705 0.00400 0.00492 -0.13088 0.00484 R6 R7 R8 R9 R10 1 0.00410 -0.13713 -0.02886 0.13106 0.00707 R11 R12 R13 R14 R15 1 0.00367 -0.02465 0.14031 0.00376 0.00748 R16 A1 A2 A3 A4 1 -0.49620 -0.00487 0.02772 -0.10264 0.00736 A5 A6 A7 A8 A9 1 0.01792 0.01905 0.04712 -0.00953 -0.11840 A10 A11 A12 A13 A14 1 0.00555 0.01382 0.02478 -0.03335 0.07208 A15 A16 A17 A18 A19 1 -0.03745 -0.02442 -0.03203 -0.01477 -0.04089 A20 A21 A22 A23 A24 1 0.06517 -0.02249 -0.03693 -0.03214 -0.01485 A25 A26 A27 A28 A29 1 0.10429 0.04910 -0.00209 0.12981 -0.00475 A30 D1 D2 D3 D4 1 0.04257 -0.02581 0.00196 -0.00551 -0.00432 D5 D6 D7 D8 D9 1 0.02346 0.01598 -0.01085 0.01692 0.00945 D10 D11 D12 D13 D14 1 -0.07152 -0.04376 -0.01125 0.01652 -0.09698 D15 D16 D17 D18 D19 1 -0.06921 0.08331 0.04840 0.09447 0.05955 D20 D21 D22 D23 D24 1 0.00792 -0.02700 -0.18251 -0.00984 -0.15459 D25 D26 D27 D28 D29 1 0.01807 0.00823 0.19600 -0.02631 0.16146 D30 D31 D32 D33 D34 1 -0.06363 -0.03572 -0.00097 0.00105 0.00279 D35 D36 D37 D38 D39 1 -0.00750 -0.00548 -0.00375 0.00065 0.00267 D40 D41 D42 1 0.00441 0.07088 0.03634 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.66445 0.64705 -0.00603 -0.20236 2 R2 -0.00372 0.00400 0.00019 0.00631 3 R3 -0.00483 0.00492 -0.00395 0.01768 4 R4 -0.05059 -0.13088 -0.00282 0.01823 5 R5 -0.00481 0.00484 0.01021 0.01877 6 R6 -0.00374 0.00410 -0.02879 0.02726 7 R7 -0.05156 -0.13713 0.00380 0.03192 8 R8 -0.00115 -0.02886 -0.00057 0.04168 9 R9 0.04634 0.13106 -0.02027 0.04977 10 R10 0.00343 0.00707 -0.00510 0.05272 11 R11 0.00247 0.00367 0.00802 0.05389 12 R12 -0.00110 -0.02465 0.00425 0.05600 13 R13 0.04551 0.14031 0.00253 0.05979 14 R14 0.00248 0.00376 0.00163 0.07163 15 R15 0.00343 0.00748 0.00217 0.07276 16 R16 -0.51785 -0.49620 0.00259 0.07797 17 A1 -0.00776 -0.00487 0.00772 0.07838 18 A2 -0.02915 0.02772 -0.00335 0.07910 19 A3 -0.10288 -0.10264 0.01586 0.08237 20 A4 0.02678 0.00736 -0.00153 0.08311 21 A5 0.02236 0.01792 -0.00316 0.08510 22 A6 0.02819 0.01905 -0.00011 0.10249 23 A7 -0.01453 0.04712 -0.00200 0.12182 24 A8 -0.01460 -0.00953 0.03298 0.15339 25 A9 -0.11138 -0.11840 0.00091 0.15993 26 A10 0.02651 0.00555 0.01152 0.16072 27 A11 0.02709 0.01382 0.00415 0.17494 28 A12 0.02270 0.02478 0.02125 0.28095 29 A13 0.00873 -0.03335 -0.02401 0.34392 30 A14 0.00150 0.07208 -0.00197 0.34445 31 A15 -0.01033 -0.03745 0.00002 0.34445 32 A16 -0.02323 -0.02442 0.00025 0.34445 33 A17 -0.01847 -0.03203 0.00057 0.34448 34 A18 -0.02188 -0.01477 -0.00215 0.34450 35 A19 0.00897 -0.04089 0.00001 0.34451 36 A20 0.00044 0.06517 0.00014 0.34451 37 A21 -0.00957 -0.02249 -0.00031 0.34617 38 A22 -0.02394 -0.03693 -0.01056 0.35851 39 A23 -0.02889 -0.03214 -0.00873 0.38328 40 A24 -0.02145 -0.01485 -0.00539 0.39729 41 A25 0.10588 0.10429 0.00205 0.40629 42 A26 0.03646 0.04910 -0.09571 0.46247 43 A27 -0.00533 -0.00209 0.000001000.00000 44 A28 0.13688 0.12981 0.000001000.00000 45 A29 -0.01448 -0.00475 0.000001000.00000 46 A30 0.02729 0.04257 0.000001000.00000 47 D1 -0.01090 -0.02581 0.000001000.00000 48 D2 0.00407 0.00196 0.000001000.00000 49 D3 -0.00377 -0.00551 0.000001000.00000 50 D4 0.00033 -0.00432 0.000001000.00000 51 D5 0.01529 0.02346 0.000001000.00000 52 D6 0.00746 0.01598 0.000001000.00000 53 D7 -0.00030 -0.01085 0.000001000.00000 54 D8 0.01466 0.01692 0.000001000.00000 55 D9 0.00682 0.00945 0.000001000.00000 56 D10 -0.06134 -0.07152 0.000001000.00000 57 D11 -0.06400 -0.04376 0.000001000.00000 58 D12 0.00198 -0.01125 0.000001000.00000 59 D13 -0.00068 0.01652 0.000001000.00000 60 D14 -0.15202 -0.09698 0.000001000.00000 61 D15 -0.15468 -0.06921 0.000001000.00000 62 D16 0.07490 0.08331 0.000001000.00000 63 D17 0.07820 0.04840 0.000001000.00000 64 D18 0.15242 0.09447 0.000001000.00000 65 D19 0.15571 0.05955 0.000001000.00000 66 D20 -0.00251 0.00792 0.000001000.00000 67 D21 0.00079 -0.02700 0.000001000.00000 68 D22 -0.14823 -0.18251 0.000001000.00000 69 D23 0.00819 -0.00984 0.000001000.00000 70 D24 -0.15037 -0.15459 0.000001000.00000 71 D25 0.00604 0.01807 0.000001000.00000 72 D26 -0.01458 0.00823 0.000001000.00000 73 D27 0.15393 0.19600 0.000001000.00000 74 D28 -0.01185 -0.02631 0.000001000.00000 75 D29 0.15666 0.16146 0.000001000.00000 76 D30 -0.04318 -0.06363 0.000001000.00000 77 D31 -0.04533 -0.03572 0.000001000.00000 78 D32 0.00049 -0.00097 0.000001000.00000 79 D33 0.01748 0.00105 0.000001000.00000 80 D34 0.00023 0.00279 0.000001000.00000 81 D35 -0.00424 -0.00750 0.000001000.00000 82 D36 0.01275 -0.00548 0.000001000.00000 83 D37 -0.00450 -0.00375 0.000001000.00000 84 D38 -0.01260 0.00065 0.000001000.00000 85 D39 0.00439 0.00267 0.000001000.00000 86 D40 -0.01287 0.00441 0.000001000.00000 87 D41 0.04222 0.07088 0.000001000.00000 88 D42 0.04495 0.03634 0.000001000.00000 RFO step: Lambda0=1.792547664D-04 Lambda=-4.84691237D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.526 Iteration 1 RMS(Cart)= 0.04144879 RMS(Int)= 0.00097784 Iteration 2 RMS(Cart)= 0.00118537 RMS(Int)= 0.00040434 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00040434 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.99436 0.00924 0.00000 -0.00775 -0.00777 4.98659 R2 2.05634 -0.00928 0.00000 -0.01218 -0.01218 2.04416 R3 2.05531 -0.01073 0.00000 -0.01455 -0.01455 2.04076 R4 2.66912 -0.04133 0.00000 -0.04665 -0.04660 2.62252 R5 2.05556 -0.01052 0.00000 -0.01429 -0.01429 2.04127 R6 2.05608 -0.00950 0.00000 -0.01245 -0.01245 2.04362 R7 2.66054 -0.03937 0.00000 -0.04111 -0.04116 2.61938 R8 2.04370 -0.01045 0.00000 -0.00449 -0.00449 2.03921 R9 2.62851 -0.03798 0.00000 -0.02583 -0.02582 2.60270 R10 2.05276 -0.01019 0.00000 -0.01341 -0.01341 2.03935 R11 2.05442 -0.00890 0.00000 -0.01140 -0.01140 2.04301 R12 2.04462 -0.01017 0.00000 -0.00487 -0.00487 2.03975 R13 2.62295 -0.03233 0.00000 -0.02106 -0.02108 2.60188 R14 2.05452 -0.00882 0.00000 -0.01130 -0.01130 2.04322 R15 2.05279 -0.01015 0.00000 -0.01333 -0.01333 2.03946 R16 4.97852 0.01810 0.00000 -0.06554 -0.06551 4.91301 A1 1.88661 -0.01752 0.00000 -0.04433 -0.04477 1.84184 A2 1.84334 -0.00081 0.00000 -0.03033 -0.03086 1.81248 A3 1.48640 0.01145 0.00000 0.02120 0.02206 1.50846 A4 1.97832 0.00619 0.00000 0.01960 0.01834 1.99665 A5 2.07199 -0.00127 0.00000 0.00549 0.00545 2.07745 A6 2.09261 -0.00154 0.00000 0.00411 0.00399 2.09660 A7 1.89136 -0.00300 0.00000 -0.03728 -0.03789 1.85347 A8 1.86388 -0.01732 0.00000 -0.04348 -0.04396 1.81992 A9 1.45323 0.01376 0.00000 0.03019 0.03095 1.48418 A10 1.97588 0.00703 0.00000 0.02043 0.01896 1.99484 A11 2.08775 -0.00118 0.00000 0.00651 0.00666 2.09442 A12 2.08349 -0.00273 0.00000 0.00040 0.00052 2.08401 A13 2.03673 -0.00353 0.00000 0.00377 0.00356 2.04028 A14 2.20633 0.00669 0.00000 -0.01435 -0.01465 2.19168 A15 2.03896 -0.00363 0.00000 0.00872 0.00849 2.04745 A16 2.11096 -0.00168 0.00000 -0.00200 -0.00186 2.10910 A17 2.08432 -0.00185 0.00000 0.00095 0.00150 2.08582 A18 1.99254 0.00572 0.00000 0.01177 0.01084 2.00338 A19 2.03689 -0.00437 0.00000 0.00420 0.00402 2.04091 A20 2.19802 0.00657 0.00000 -0.01360 -0.01395 2.18407 A21 2.04675 -0.00275 0.00000 0.00729 0.00710 2.05385 A22 2.07235 0.00039 0.00000 0.00555 0.00588 2.07823 A23 2.10866 -0.00140 0.00000 -0.00087 -0.00087 2.10780 A24 1.99340 0.00444 0.00000 0.01041 0.00959 2.00299 A25 1.43666 0.01386 0.00000 0.04411 0.04485 1.48152 A26 1.79737 -0.00156 0.00000 -0.02197 -0.02257 1.77479 A27 1.89502 -0.01792 0.00000 -0.04615 -0.04652 1.84850 A28 1.50612 0.00869 0.00000 0.03166 0.03230 1.53843 A29 1.87123 -0.01732 0.00000 -0.04569 -0.04599 1.82524 A30 1.77947 0.00094 0.00000 -0.01771 -0.01817 1.76130 D1 -2.11895 0.00316 0.00000 0.02068 0.01985 -2.09910 D2 0.01510 -0.00023 0.00000 -0.00136 -0.00123 0.01386 D3 2.08688 0.00023 0.00000 0.00616 0.00579 2.09267 D4 0.00369 0.00072 0.00000 0.00343 0.00330 0.00698 D5 2.13774 -0.00267 0.00000 -0.01860 -0.01779 2.11995 D6 -2.07367 -0.00221 0.00000 -0.01109 -0.01077 -2.08444 D7 2.09320 0.00220 0.00000 0.01162 0.01113 2.10433 D8 -2.05594 -0.00119 0.00000 -0.01042 -0.00995 -2.06590 D9 0.01584 -0.00073 0.00000 -0.00290 -0.00293 0.01291 D10 -1.29456 -0.01202 0.00000 -0.03131 -0.03136 -1.32592 D11 1.79308 -0.02280 0.00000 -0.07375 -0.07361 1.71947 D12 3.10362 0.00185 0.00000 0.00728 0.00721 3.11083 D13 -0.09192 -0.00893 0.00000 -0.03517 -0.03504 -0.12696 D14 0.54233 -0.00650 0.00000 -0.05393 -0.05403 0.48830 D15 -2.65321 -0.01728 0.00000 -0.09637 -0.09628 -2.74949 D16 1.33400 0.01052 0.00000 0.02651 0.02654 1.36053 D17 -1.74643 0.02168 0.00000 0.06837 0.06825 -1.67818 D18 -0.53922 0.00634 0.00000 0.05222 0.05229 -0.48693 D19 2.66354 0.01751 0.00000 0.09408 0.09400 2.75754 D20 -3.10775 -0.00187 0.00000 -0.00675 -0.00674 -3.11449 D21 0.09501 0.00930 0.00000 0.03511 0.03497 0.12998 D22 2.75215 0.01584 0.00000 0.06371 0.06356 2.81572 D23 0.09230 0.00914 0.00000 0.03515 0.03514 0.12744 D24 -0.44345 0.00505 0.00000 0.02108 0.02102 -0.42243 D25 -3.10330 -0.00165 0.00000 -0.00747 -0.00740 -3.11070 D26 -0.11270 -0.00869 0.00000 -0.03196 -0.03195 -0.14465 D27 -2.74225 -0.01747 0.00000 -0.06797 -0.06786 -2.81011 D28 3.09037 0.00258 0.00000 0.01021 0.01014 3.10051 D29 0.46082 -0.00620 0.00000 -0.02579 -0.02576 0.43505 D30 -1.77581 0.02217 0.00000 0.06393 0.06362 -1.71219 D31 1.31177 0.01138 0.00000 0.02130 0.02108 1.33285 D32 0.00202 -0.00023 0.00000 -0.00041 -0.00047 0.00155 D33 2.07841 0.00125 0.00000 0.01105 0.01055 2.08896 D34 -2.10518 -0.00065 0.00000 -0.00520 -0.00509 -2.11028 D35 2.09808 0.00069 0.00000 0.00633 0.00609 2.10417 D36 -2.10871 0.00217 0.00000 0.01779 0.01712 -2.09160 D37 -0.00912 0.00027 0.00000 0.00154 0.00147 -0.00765 D38 -2.06669 -0.00204 0.00000 -0.01370 -0.01316 -2.07986 D39 0.00970 -0.00056 0.00000 -0.00224 -0.00214 0.00756 D40 2.10929 -0.00246 0.00000 -0.01850 -0.01778 2.09151 D41 1.76562 -0.02366 0.00000 -0.06614 -0.06593 1.69969 D42 -1.31450 -0.01240 0.00000 -0.02396 -0.02384 -1.33833 Item Value Threshold Converged? Maximum Force 0.041328 0.000450 NO RMS Force 0.012406 0.000300 NO Maximum Displacement 0.129741 0.001800 NO RMS Displacement 0.041649 0.001200 NO Predicted change in Energy=-2.087823D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.859961 0.167319 0.981570 2 6 0 -1.052068 -0.417459 -0.740465 3 1 0 1.778681 0.151187 0.410766 4 1 0 0.583118 1.142508 1.353859 5 1 0 -1.725699 0.426957 -0.740952 6 1 0 -0.530892 -0.571426 -1.675440 7 6 0 0.472864 -0.975591 1.667017 8 1 0 -0.433771 -0.912413 2.248808 9 6 0 1.085030 -2.206463 1.582598 10 1 0 0.930249 -2.954794 2.344616 11 1 0 2.010761 -2.304198 1.032799 12 6 0 -1.300185 -1.501525 0.086915 13 1 0 -1.845589 -1.306693 0.997769 14 6 0 -0.809540 -2.773585 -0.105065 15 1 0 -0.293119 -3.004005 -1.026623 16 1 0 -1.268410 -3.621381 0.380146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.638792 0.000000 3 H 1.081723 3.108349 0.000000 4 H 1.079923 3.081156 1.817007 0.000000 5 H 3.117712 1.080193 3.699078 3.198575 0.000000 6 H 3.088676 1.081439 3.195083 3.654483 1.815929 7 C 1.387777 2.903945 2.133765 2.143961 3.549526 8 H 2.108424 3.092413 3.066690 2.461239 3.521598 9 C 2.459010 3.628270 2.722656 3.394089 4.498219 10 H 3.407407 4.459302 3.755893 4.229655 5.292544 11 H 2.726786 4.010632 2.543560 3.744466 4.956463 12 C 2.872573 1.386116 3.509380 3.484664 2.141370 13 H 3.081067 2.107575 3.950357 3.467565 2.458265 14 C 3.552031 2.452322 3.939449 4.404967 3.389272 15 H 3.926796 2.710740 4.039019 4.860870 3.728994 16 H 4.387017 3.401131 4.849533 5.202972 4.225520 6 7 8 9 10 6 H 0.000000 7 C 3.513246 0.000000 8 H 3.940232 1.079101 0.000000 9 C 3.987400 1.377287 2.103606 0.000000 10 H 4.896553 2.141398 2.457855 1.079179 0.000000 11 H 4.098421 2.128981 3.064553 1.081115 1.819793 12 C 2.136069 2.432495 2.402395 2.902284 3.490564 13 H 3.068403 2.435723 1.927118 3.120919 3.497929 14 C 2.719049 2.831539 3.024215 2.599851 3.010089 15 H 2.528822 3.457874 3.888829 3.056698 3.586684 16 H 3.751213 3.418812 3.395147 2.997759 3.022842 11 12 13 14 15 11 H 0.000000 12 C 3.535724 0.000000 13 H 3.983426 1.079389 0.000000 14 C 3.077199 1.376854 2.107466 0.000000 15 H 3.168408 2.124052 3.064180 1.081228 0.000000 16 H 3.593590 2.140277 2.464219 1.079236 1.819710 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 1.216955 -1.310954 0.186723 2 6 0 -1.416327 -1.141228 0.202297 3 1 0 1.509079 -1.376842 1.226169 4 1 0 1.415093 -2.202400 -0.389732 5 1 0 -1.776354 -1.991260 -0.358633 6 1 0 -1.678339 -1.157114 1.251395 7 6 0 1.206709 -0.069019 -0.432482 8 1 0 0.938154 -0.046659 -1.477392 9 6 0 1.404351 1.140890 0.195194 10 1 0 1.677365 2.019068 -0.369514 11 1 0 1.702614 1.159332 1.234189 12 6 0 -1.221479 0.075664 -0.432152 13 1 0 -0.986722 0.045945 -1.485284 14 6 0 -1.190586 1.300672 0.195643 15 1 0 -1.459287 1.362182 1.241143 16 1 0 -1.339334 2.211597 -0.363679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4266342 3.2131584 2.1367331 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 221.7342652614 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) = -231.540531768 A.U. after 15 cycles Convg = 0.3256D-08 -V/T = 2.0026 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002500709 -0.015145515 0.005092715 2 6 0.001134617 -0.013942434 0.008660222 3 1 -0.006709750 -0.001303539 -0.001432600 4 1 -0.009777156 -0.005304499 -0.009108808 5 1 0.011395305 0.002182676 0.009892692 6 1 0.001854590 0.000933206 0.006635769 7 6 0.034567726 0.015381948 0.020491973 8 1 0.012050239 0.002570876 0.007480397 9 6 -0.005728939 0.008885091 -0.005866984 10 1 -0.008533311 0.000056136 -0.008967750 11 1 -0.006479633 -0.000489473 -0.001366734 12 6 -0.024714457 -0.004734154 -0.033202704 13 1 -0.008164335 -0.004002340 -0.010953140 14 6 0.001115956 0.007541646 -0.000260079 15 1 0.001814845 0.001727786 0.006267939 16 1 0.008675012 0.005642590 0.006637092 ------------------------------------------------------------------- Cartesian Forces: Max 0.034567726 RMS 0.010863246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021511231 RMS 0.007895867 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.20235 0.00610 0.00952 0.01775 0.01861 Eigenvalues --- 0.02079 0.03229 0.04302 0.04792 0.05482 Eigenvalues --- 0.05506 0.05745 0.06045 0.07222 0.07350 Eigenvalues --- 0.07757 0.07830 0.07981 0.08139 0.08199 Eigenvalues --- 0.08353 0.10172 0.12230 0.14333 0.15940 Eigenvalues --- 0.15979 0.17490 0.27080 0.34437 0.34445 Eigenvalues --- 0.34445 0.34445 0.34449 0.34451 0.34451 Eigenvalues --- 0.34461 0.34617 0.35561 0.38384 0.39703 Eigenvalues --- 0.40567 0.467351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.64586 0.00377 0.00468 -0.13135 0.00459 R6 R7 R8 R9 R10 1 0.00387 -0.13755 -0.02875 0.13167 0.00686 R11 R12 R13 R14 R15 1 0.00345 -0.02458 0.14044 0.00352 0.00726 R16 A1 A2 A3 A4 1 -0.49881 -0.00672 0.02792 -0.10300 0.00759 A5 A6 A7 A8 A9 1 0.01572 0.01780 0.04768 -0.01156 -0.11857 A10 A11 A12 A13 A14 1 0.00630 0.01202 0.02260 -0.03325 0.07294 A15 A16 A17 A18 A19 1 -0.03753 -0.02409 -0.02984 -0.01262 -0.04047 A20 A21 A22 A23 A24 1 0.06595 -0.02262 -0.03361 -0.03072 -0.01258 A25 A26 A27 A28 A29 1 0.10398 0.04915 -0.00328 0.12793 -0.00589 A30 D1 D2 D3 D4 1 0.04269 -0.02226 0.00176 -0.00418 -0.00360 D5 D6 D7 D8 D9 1 0.02041 0.01448 -0.00887 0.01514 0.00920 D10 D11 D12 D13 D14 1 -0.07403 -0.04928 -0.01018 0.01457 -0.10025 D15 D16 D17 D18 D19 1 -0.07550 0.08587 0.05396 0.09806 0.06615 D20 D21 D22 D23 D24 1 0.00740 -0.02451 -0.17859 -0.00758 -0.15350 D25 D26 D27 D28 D29 1 0.01750 0.00587 0.19168 -0.02535 0.16046 D30 D31 D32 D33 D34 1 -0.06040 -0.03532 -0.00072 -0.00039 0.00103 D35 D36 D37 D38 D39 1 -0.00496 -0.00463 -0.00321 0.00178 0.00211 D40 D41 D42 1 0.00353 0.06769 0.03646 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.65981 0.64586 -0.00083 -0.20235 2 R2 -0.00417 0.00377 -0.00048 0.00610 3 R3 -0.00537 0.00468 -0.03897 0.00952 4 R4 -0.05187 -0.13135 0.00153 0.01775 5 R5 -0.00535 0.00459 0.00142 0.01861 6 R6 -0.00419 0.00387 0.01108 0.02079 7 R7 -0.05293 -0.13755 0.00127 0.03229 8 R8 -0.00114 -0.02875 -0.00077 0.04302 9 R9 0.04556 0.13167 0.01551 0.04792 10 R10 0.00292 0.00686 0.00223 0.05482 11 R11 0.00204 0.00345 0.00076 0.05506 12 R12 -0.00111 -0.02458 0.00342 0.05745 13 R13 0.04452 0.14044 0.00066 0.06045 14 R14 0.00205 0.00352 0.00009 0.07222 15 R15 0.00292 0.00726 0.00096 0.07350 16 R16 -0.52013 -0.49881 0.00508 0.07757 17 A1 -0.00970 -0.00672 0.00747 0.07830 18 A2 -0.02929 0.02792 -0.00310 0.07981 19 A3 -0.10202 -0.10300 -0.00359 0.08139 20 A4 0.02500 0.00759 0.00246 0.08199 21 A5 0.01942 0.01572 0.00273 0.08353 22 A6 0.02596 0.01780 0.00003 0.10172 23 A7 -0.01434 0.04768 -0.00208 0.12230 24 A8 -0.01662 -0.01156 0.02309 0.14333 25 A9 -0.11079 -0.11857 0.00013 0.15940 26 A10 0.02501 0.00630 0.00383 0.15979 27 A11 0.02497 0.01202 -0.00132 0.17490 28 A12 0.01979 0.02260 0.01565 0.27080 29 A13 0.00874 -0.03325 -0.00753 0.34437 30 A14 0.00083 0.07294 -0.00055 0.34445 31 A15 -0.00986 -0.03753 0.00001 0.34445 32 A16 -0.02352 -0.02409 -0.00121 0.34445 33 A17 -0.01620 -0.02984 -0.00070 0.34449 34 A18 -0.01992 -0.01262 -0.00040 0.34451 35 A19 0.00939 -0.04047 -0.00003 0.34451 36 A20 -0.00087 0.06595 -0.00919 0.34461 37 A21 -0.00890 -0.02262 -0.00018 0.34617 38 A22 -0.02037 -0.03361 -0.00808 0.35561 39 A23 -0.02808 -0.03072 -0.00418 0.38384 40 A24 -0.01983 -0.01258 -0.00513 0.39703 41 A25 0.10790 0.10398 0.00396 0.40567 42 A26 0.03418 0.04915 -0.04892 0.46735 43 A27 -0.00640 -0.00328 0.000001000.00000 44 A28 0.13750 0.12793 0.000001000.00000 45 A29 -0.01571 -0.00589 0.000001000.00000 46 A30 0.02527 0.04269 0.000001000.00000 47 D1 -0.00959 -0.02226 0.000001000.00000 48 D2 0.00405 0.00176 0.000001000.00000 49 D3 -0.00312 -0.00418 0.000001000.00000 50 D4 0.00058 -0.00360 0.000001000.00000 51 D5 0.01422 0.02041 0.000001000.00000 52 D6 0.00705 0.01448 0.000001000.00000 53 D7 -0.00009 -0.00887 0.000001000.00000 54 D8 0.01355 0.01514 0.000001000.00000 55 D9 0.00638 0.00920 0.000001000.00000 56 D10 -0.06348 -0.07403 0.000001000.00000 57 D11 -0.06770 -0.04928 0.000001000.00000 58 D12 0.00290 -0.01018 0.000001000.00000 59 D13 -0.00132 0.01457 0.000001000.00000 60 D14 -0.15478 -0.10025 0.000001000.00000 61 D15 -0.15900 -0.07550 0.000001000.00000 62 D16 0.07671 0.08587 0.000001000.00000 63 D17 0.08170 0.05396 0.000001000.00000 64 D18 0.15523 0.09806 0.000001000.00000 65 D19 0.16022 0.06615 0.000001000.00000 66 D20 -0.00336 0.00740 0.000001000.00000 67 D21 0.00163 -0.02451 0.000001000.00000 68 D22 -0.14640 -0.17859 0.000001000.00000 69 D23 0.00898 -0.00758 0.000001000.00000 70 D24 -0.14971 -0.15350 0.000001000.00000 71 D25 0.00566 0.01750 0.000001000.00000 72 D26 -0.01542 0.00587 0.000001000.00000 73 D27 0.15180 0.19168 0.000001000.00000 74 D28 -0.01138 -0.02535 0.000001000.00000 75 D29 0.15584 0.16046 0.000001000.00000 76 D30 -0.04332 -0.06040 0.000001000.00000 77 D31 -0.04663 -0.03532 0.000001000.00000 78 D32 0.00073 -0.00072 0.000001000.00000 79 D33 0.01642 -0.00039 0.000001000.00000 80 D34 -0.00083 0.00103 0.000001000.00000 81 D35 -0.00247 -0.00496 0.000001000.00000 82 D36 0.01322 -0.00463 0.000001000.00000 83 D37 -0.00402 -0.00321 0.000001000.00000 84 D38 -0.01189 0.00178 0.000001000.00000 85 D39 0.00380 0.00211 0.000001000.00000 86 D40 -0.01344 0.00353 0.000001000.00000 87 D41 0.04216 0.06769 0.000001000.00000 88 D42 0.04620 0.03646 0.000001000.00000 RFO step: Lambda0=3.372466287D-06 Lambda=-4.35166103D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.04276140 RMS(Int)= 0.00107777 Iteration 2 RMS(Cart)= 0.00129890 RMS(Int)= 0.00042705 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00042705 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.98659 0.00405 0.00000 -0.04829 -0.04820 4.93840 R2 2.04416 -0.00492 0.00000 -0.00478 -0.00478 2.03938 R3 2.04076 -0.00542 0.00000 -0.00491 -0.00491 2.03584 R4 2.62252 -0.02151 0.00000 -0.01600 -0.01596 2.60656 R5 2.04127 -0.00540 0.00000 -0.00513 -0.00513 2.03613 R6 2.04362 -0.00498 0.00000 -0.00467 -0.00467 2.03896 R7 2.61938 -0.02055 0.00000 -0.01336 -0.01341 2.60597 R8 2.03921 -0.00594 0.00000 -0.00005 -0.00005 2.03915 R9 2.60270 -0.01516 0.00000 0.00793 0.00797 2.61066 R10 2.03935 -0.00515 0.00000 -0.00440 -0.00440 2.03495 R11 2.04301 -0.00481 0.00000 -0.00469 -0.00469 2.03833 R12 2.03975 -0.00584 0.00000 -0.00064 -0.00064 2.03911 R13 2.60188 -0.01277 0.00000 0.00621 0.00618 2.60806 R14 2.04322 -0.00484 0.00000 -0.00493 -0.00493 2.03829 R15 2.03946 -0.00514 0.00000 -0.00441 -0.00441 2.03505 R16 4.91301 0.00610 0.00000 -0.08796 -0.08805 4.82495 A1 1.84184 -0.01379 0.00000 -0.04863 -0.04898 1.79286 A2 1.81248 -0.00124 0.00000 -0.02701 -0.02763 1.78485 A3 1.50846 0.00796 0.00000 0.02436 0.02515 1.53361 A4 1.99665 0.00398 0.00000 0.01147 0.01008 2.00673 A5 2.07745 -0.00017 0.00000 0.00690 0.00692 2.08436 A6 2.09660 -0.00050 0.00000 0.00724 0.00717 2.10377 A7 1.85347 -0.00350 0.00000 -0.03606 -0.03676 1.81671 A8 1.81992 -0.01356 0.00000 -0.04644 -0.04687 1.77305 A9 1.48418 0.01049 0.00000 0.03577 0.03646 1.52063 A10 1.99484 0.00465 0.00000 0.01267 0.01104 2.00588 A11 2.09442 -0.00019 0.00000 0.00849 0.00870 2.10311 A12 2.08401 -0.00149 0.00000 0.00195 0.00225 2.08626 A13 2.04028 -0.00192 0.00000 0.00614 0.00590 2.04618 A14 2.19168 0.00421 0.00000 -0.01193 -0.01223 2.17945 A15 2.04745 -0.00296 0.00000 0.00245 0.00224 2.04968 A16 2.10910 -0.00095 0.00000 0.00116 0.00135 2.11045 A17 2.08582 -0.00111 0.00000 0.00009 0.00066 2.08648 A18 2.00338 0.00392 0.00000 0.00981 0.00874 2.01212 A19 2.04091 -0.00226 0.00000 0.00774 0.00750 2.04841 A20 2.18407 0.00414 0.00000 -0.01104 -0.01129 2.17278 A21 2.05385 -0.00260 0.00000 -0.00014 -0.00034 2.05351 A22 2.07823 0.00044 0.00000 0.00359 0.00392 2.08215 A23 2.10780 -0.00087 0.00000 0.00170 0.00172 2.10952 A24 2.00299 0.00308 0.00000 0.00897 0.00812 2.01111 A25 1.48152 0.01116 0.00000 0.04549 0.04607 1.52758 A26 1.77479 -0.00201 0.00000 -0.02367 -0.02417 1.75062 A27 1.84850 -0.01399 0.00000 -0.04803 -0.04842 1.80008 A28 1.53843 0.00715 0.00000 0.03147 0.03188 1.57031 A29 1.82524 -0.01347 0.00000 -0.04594 -0.04622 1.77902 A30 1.76130 0.00003 0.00000 -0.01781 -0.01812 1.74318 D1 -2.09910 0.00280 0.00000 0.02319 0.02220 -2.07690 D2 0.01386 -0.00021 0.00000 -0.00221 -0.00205 0.01181 D3 2.09267 0.00023 0.00000 0.00653 0.00609 2.09876 D4 0.00698 0.00049 0.00000 0.00155 0.00139 0.00838 D5 2.11995 -0.00251 0.00000 -0.02385 -0.02286 2.09709 D6 -2.08444 -0.00207 0.00000 -0.01511 -0.01472 -2.09915 D7 2.10433 0.00186 0.00000 0.01317 0.01263 2.11696 D8 -2.06590 -0.00114 0.00000 -0.01223 -0.01162 -2.07751 D9 0.01291 -0.00070 0.00000 -0.00349 -0.00348 0.00943 D10 -1.32592 -0.00936 0.00000 -0.03349 -0.03338 -1.35930 D11 1.71947 -0.01800 0.00000 -0.07575 -0.07555 1.64392 D12 3.11083 0.00202 0.00000 0.00805 0.00807 3.11890 D13 -0.12696 -0.00662 0.00000 -0.03421 -0.03411 -0.16107 D14 0.48830 -0.00620 0.00000 -0.05003 -0.05001 0.43829 D15 -2.74949 -0.01484 0.00000 -0.09229 -0.09219 -2.84168 D16 1.36053 0.00789 0.00000 0.02647 0.02636 1.38689 D17 -1.67818 0.01663 0.00000 0.06686 0.06674 -1.61144 D18 -0.48693 0.00591 0.00000 0.04698 0.04691 -0.44002 D19 2.75754 0.01465 0.00000 0.08737 0.08730 2.84484 D20 -3.11449 -0.00189 0.00000 -0.00681 -0.00687 -3.12136 D21 0.12998 0.00685 0.00000 0.03359 0.03352 0.16350 D22 2.81572 0.01260 0.00000 0.06665 0.06651 2.88223 D23 0.12744 0.00693 0.00000 0.03630 0.03626 0.16371 D24 -0.42243 0.00398 0.00000 0.02442 0.02443 -0.39800 D25 -3.11070 -0.00169 0.00000 -0.00594 -0.00581 -3.11652 D26 -0.14465 -0.00656 0.00000 -0.03329 -0.03323 -0.17789 D27 -2.81011 -0.01368 0.00000 -0.06955 -0.06944 -2.87955 D28 3.10051 0.00222 0.00000 0.00696 0.00684 3.10735 D29 0.43505 -0.00491 0.00000 -0.02930 -0.02936 0.40569 D30 -1.71219 0.01683 0.00000 0.06597 0.06583 -1.64635 D31 1.33285 0.00821 0.00000 0.02374 0.02376 1.35661 D32 0.00155 -0.00027 0.00000 -0.00042 -0.00050 0.00105 D33 2.08896 0.00071 0.00000 0.00707 0.00655 2.09551 D34 -2.11028 -0.00085 0.00000 -0.00724 -0.00711 -2.11739 D35 2.10417 0.00082 0.00000 0.00886 0.00855 2.11272 D36 -2.09160 0.00180 0.00000 0.01635 0.01559 -2.07600 D37 -0.00765 0.00023 0.00000 0.00204 0.00193 -0.00572 D38 -2.07986 -0.00139 0.00000 -0.01036 -0.00976 -2.08961 D39 0.00756 -0.00042 0.00000 -0.00286 -0.00271 0.00485 D40 2.09151 -0.00198 0.00000 -0.01718 -0.01637 2.07513 D41 1.69969 -0.01794 0.00000 -0.06783 -0.06774 1.63195 D42 -1.33833 -0.00916 0.00000 -0.02758 -0.02766 -1.36600 Item Value Threshold Converged? Maximum Force 0.021511 0.000450 NO RMS Force 0.007896 0.000300 NO Maximum Displacement 0.125129 0.001800 NO RMS Displacement 0.042957 0.001200 NO Predicted change in Energy=-1.521915D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.851506 0.162408 0.980093 2 6 0 -1.041605 -0.423954 -0.723311 3 1 0 1.739732 0.132549 0.367871 4 1 0 0.562273 1.144844 1.314441 5 1 0 -1.678601 0.445038 -0.716923 6 1 0 -0.478310 -0.568235 -1.632187 7 6 0 0.483783 -0.957932 1.695753 8 1 0 -0.398142 -0.882270 2.312909 9 6 0 1.062972 -2.205145 1.563282 10 1 0 0.901673 -2.971460 2.302435 11 1 0 1.959152 -2.315478 0.973247 12 6 0 -1.330208 -1.509205 0.077090 13 1 0 -1.911805 -1.327932 0.967729 14 6 0 -0.795812 -2.770190 -0.093450 15 1 0 -0.236795 -2.989815 -0.989375 16 1 0 -1.228425 -3.624787 0.398714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.613288 0.000000 3 H 1.079191 3.039114 0.000000 4 H 1.077323 3.030839 1.818556 0.000000 5 H 3.059606 1.077475 3.599921 3.104462 0.000000 6 H 3.020970 1.078969 3.067742 3.563716 1.818002 7 C 1.379330 2.909263 2.128340 2.138510 3.530614 8 H 2.104607 3.137312 3.063256 2.455306 3.546999 9 C 2.447475 3.581953 2.711425 3.396329 4.442863 10 H 3.401799 4.406955 3.752300 4.246797 5.238969 11 H 2.714194 3.932012 2.531297 3.747201 4.869330 12 C 2.893022 1.379022 3.493486 3.486617 2.137967 13 H 3.139610 2.105716 3.978261 3.515095 2.456798 14 C 3.530762 2.441713 3.881713 4.376533 3.392009 15 H 3.872947 2.702250 3.936742 4.800155 3.735138 16 H 4.359697 3.396936 4.788369 5.176344 4.243911 6 7 8 9 10 6 H 0.000000 7 C 3.486069 0.000000 8 H 3.958387 1.079072 0.000000 9 C 3.907179 1.381502 2.108741 0.000000 10 H 4.812598 2.144059 2.460558 1.076848 0.000000 11 H 3.972703 2.131117 3.066857 1.078635 1.820800 12 C 2.129034 2.492896 2.502135 2.901793 3.474426 13 H 3.064574 2.530960 2.073475 3.158082 3.521120 14 C 2.705019 2.850068 3.084306 2.553255 2.943166 15 H 2.517060 3.443500 3.920823 2.970044 3.483167 16 H 3.745630 3.424336 3.445999 2.936341 2.930581 11 12 13 14 15 11 H 0.000000 12 C 3.503293 0.000000 13 H 3.994945 1.079051 0.000000 14 C 2.989052 1.380125 2.109893 0.000000 15 H 3.021390 2.127230 3.065578 1.078617 0.000000 16 H 3.493569 2.142309 2.462992 1.076901 1.820249 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 1.236580 -1.280255 0.190519 2 6 0 -1.373920 -1.160352 0.204141 3 1 0 1.477531 -1.334060 1.241091 4 1 0 1.421244 -2.184376 -0.365440 5 1 0 -1.679736 -2.040001 -0.337752 6 1 0 -1.586322 -1.181018 1.261796 7 6 0 1.238210 -0.055132 -0.443219 8 1 0 1.013320 -0.044703 -1.498545 9 6 0 1.351002 1.164539 0.195709 10 1 0 1.582430 2.059353 -0.356876 11 1 0 1.597959 1.194367 1.245269 12 6 0 -1.252371 0.052260 -0.441227 13 1 0 -1.058730 0.032054 -1.502569 14 6 0 -1.199857 1.275136 0.196396 15 1 0 -1.420357 1.330540 1.250779 16 1 0 -1.345202 2.190682 -0.351661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4293365 3.2391184 2.1564989 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 222.1440199455 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) = -231.555609970 A.U. after 13 cycles Convg = 0.3051D-08 -V/T = 2.0026 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003372847 -0.011633199 0.004095788 2 6 0.000611478 -0.010878255 0.008026556 3 1 -0.004959846 -0.000943169 -0.001209187 4 1 -0.008336671 -0.004064394 -0.007208969 5 1 0.008932192 0.001920223 0.008418342 6 1 0.001467135 0.000924679 0.004773644 7 6 0.029254606 0.010549783 0.014435671 8 1 0.009728714 0.001834411 0.005710276 9 6 -0.011805901 0.005936935 -0.008957389 10 1 -0.006557652 0.000426962 -0.006263015 11 1 -0.004550801 -0.000282278 -0.000833996 12 6 -0.017416630 -0.004151162 -0.027829971 13 1 -0.006315923 -0.003178881 -0.008775062 14 6 0.006188396 0.007855069 0.006194550 15 1 0.001127455 0.001263651 0.004325788 16 1 0.006006294 0.004419626 0.005096975 ------------------------------------------------------------------- Cartesian Forces: Max 0.029254606 RMS 0.008921189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016314617 RMS 0.006237760 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.20279 0.00599 0.01205 0.01768 0.01878 Eigenvalues --- 0.02071 0.03287 0.04428 0.05226 0.05561 Eigenvalues --- 0.05684 0.05827 0.06196 0.07232 0.07448 Eigenvalues --- 0.07714 0.07801 0.07966 0.08100 0.08244 Eigenvalues --- 0.08366 0.09989 0.12438 0.14264 0.15864 Eigenvalues --- 0.15900 0.17590 0.27195 0.34437 0.34445 Eigenvalues --- 0.34445 0.34446 0.34449 0.34451 0.34451 Eigenvalues --- 0.34458 0.34617 0.35574 0.38388 0.39728 Eigenvalues --- 0.40565 0.462921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.63885 0.00344 0.00433 -0.13231 0.00423 R6 R7 R8 R9 R10 1 0.00356 -0.13845 -0.02854 0.13249 0.00653 R11 R12 R13 R14 R15 1 0.00312 -0.02442 0.14073 0.00319 0.00694 R16 A1 A2 A3 A4 1 -0.51205 -0.01117 0.02566 -0.10077 0.00808 A5 A6 A7 A8 A9 1 0.01375 0.01705 0.04528 -0.01604 -0.11570 A10 A11 A12 A13 A14 1 0.00736 0.01088 0.02068 -0.03260 0.07247 A15 A16 A17 A18 A19 1 -0.03726 -0.02339 -0.02727 -0.01006 -0.03929 A20 A21 A22 A23 A24 1 0.06523 -0.02249 -0.02996 -0.02901 -0.00999 A25 A26 A27 A28 A29 1 0.10526 0.04799 -0.00719 0.12673 -0.00948 A30 D1 D2 D3 D4 1 0.04203 -0.01724 0.00150 -0.00228 -0.00282 D5 D6 D7 D8 D9 1 0.01592 0.01214 -0.00637 0.01237 0.00859 D10 D11 D12 D13 D14 1 -0.07748 -0.05826 -0.00840 0.01083 -0.10606 D15 D16 D17 D18 D19 1 -0.08684 0.08902 0.06250 0.10408 0.07756 D20 D21 D22 D23 D24 1 0.00618 -0.02034 -0.17021 -0.00301 -0.15059 D25 D26 D27 D28 D29 1 0.01661 0.00150 0.18265 -0.02386 0.15730 D30 D31 D32 D33 D34 1 -0.05247 -0.03285 -0.00049 -0.00159 -0.00113 D35 D36 D37 D38 D39 1 -0.00190 -0.00300 -0.00254 0.00251 0.00140 D40 D41 D42 1 0.00186 0.05965 0.03430 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.65629 0.63885 0.00336 -0.20279 2 R2 -0.00417 0.00344 -0.00067 0.00599 3 R3 -0.00535 0.00433 -0.03457 0.01205 4 R4 -0.05144 -0.13231 0.00096 0.01768 5 R5 -0.00534 0.00423 0.00165 0.01878 6 R6 -0.00419 0.00356 0.00844 0.02071 7 R7 -0.05296 -0.13845 0.00070 0.03287 8 R8 -0.00095 -0.02854 -0.00061 0.04428 9 R9 0.04659 0.13249 -0.01629 0.05226 10 R10 0.00294 0.00653 0.00144 0.05561 11 R11 0.00203 0.00312 0.00404 0.05684 12 R12 -0.00095 -0.02442 0.00437 0.05827 13 R13 0.04491 0.14073 -0.00041 0.06196 14 R14 0.00203 0.00319 0.00261 0.07232 15 R15 0.00294 0.00694 0.00029 0.07448 16 R16 -0.52363 -0.51205 0.00205 0.07714 17 A1 -0.01102 -0.01117 0.00515 0.07801 18 A2 -0.02956 0.02566 -0.00047 0.07966 19 A3 -0.10019 -0.10077 -0.00067 0.08100 20 A4 0.02262 0.00808 0.00259 0.08244 21 A5 0.01616 0.01375 -0.00252 0.08366 22 A6 0.02403 0.01705 -0.00011 0.09989 23 A7 -0.01424 0.04528 -0.00188 0.12438 24 A8 -0.01787 -0.01604 0.01699 0.14264 25 A9 -0.10953 -0.11570 0.00022 0.15864 26 A10 0.02298 0.00736 0.00290 0.15900 27 A11 0.02309 0.01088 -0.00070 0.17590 28 A12 0.01689 0.02068 0.01000 0.27195 29 A13 0.00866 -0.03260 -0.00582 0.34437 30 A14 0.00077 0.07247 -0.00027 0.34445 31 A15 -0.00995 -0.03726 0.00008 0.34445 32 A16 -0.02343 -0.02339 -0.00110 0.34446 33 A17 -0.01378 -0.02727 -0.00102 0.34449 34 A18 -0.01823 -0.01006 -0.00036 0.34451 35 A19 0.00987 -0.03929 -0.00006 0.34451 36 A20 -0.00189 0.06523 -0.00576 0.34458 37 A21 -0.00864 -0.02249 -0.00013 0.34617 38 A22 -0.01684 -0.02996 -0.00530 0.35574 39 A23 -0.02711 -0.02901 -0.00331 0.38388 40 A24 -0.01853 -0.00999 -0.00275 0.39728 41 A25 0.10867 0.10526 0.00272 0.40565 42 A26 0.03281 0.04799 -0.03553 0.46292 43 A27 -0.00717 -0.00719 0.000001000.00000 44 A28 0.13693 0.12673 0.000001000.00000 45 A29 -0.01651 -0.00948 0.000001000.00000 46 A30 0.02432 0.04203 0.000001000.00000 47 D1 -0.00851 -0.01724 0.000001000.00000 48 D2 0.00409 0.00150 0.000001000.00000 49 D3 -0.00239 -0.00228 0.000001000.00000 50 D4 0.00075 -0.00282 0.000001000.00000 51 D5 0.01334 0.01592 0.000001000.00000 52 D6 0.00686 0.01214 0.000001000.00000 53 D7 -0.00027 -0.00637 0.000001000.00000 54 D8 0.01233 0.01237 0.000001000.00000 55 D9 0.00585 0.00859 0.000001000.00000 56 D10 -0.06463 -0.07748 0.000001000.00000 57 D11 -0.06989 -0.05826 0.000001000.00000 58 D12 0.00373 -0.00840 0.000001000.00000 59 D13 -0.00154 0.01083 0.000001000.00000 60 D14 -0.15652 -0.10606 0.000001000.00000 61 D15 -0.16178 -0.08684 0.000001000.00000 62 D16 0.07751 0.08902 0.000001000.00000 63 D17 0.08369 0.06250 0.000001000.00000 64 D18 0.15699 0.10408 0.000001000.00000 65 D19 0.16317 0.07756 0.000001000.00000 66 D20 -0.00418 0.00618 0.000001000.00000 67 D21 0.00200 -0.02034 0.000001000.00000 68 D22 -0.14519 -0.17021 0.000001000.00000 69 D23 0.00956 -0.00301 0.000001000.00000 70 D24 -0.14913 -0.15059 0.000001000.00000 71 D25 0.00563 0.01661 0.000001000.00000 72 D26 -0.01608 0.00150 0.000001000.00000 73 D27 0.15034 0.18265 0.000001000.00000 74 D28 -0.01128 -0.02386 0.000001000.00000 75 D29 0.15514 0.15730 0.000001000.00000 76 D30 -0.04313 -0.05247 0.000001000.00000 77 D31 -0.04707 -0.03285 0.000001000.00000 78 D32 0.00093 -0.00049 0.000001000.00000 79 D33 0.01497 -0.00159 0.000001000.00000 80 D34 -0.00186 -0.00113 0.000001000.00000 81 D35 -0.00078 -0.00190 0.000001000.00000 82 D36 0.01326 -0.00300 0.000001000.00000 83 D37 -0.00357 -0.00254 0.000001000.00000 84 D38 -0.01081 0.00251 0.000001000.00000 85 D39 0.00323 0.00140 0.000001000.00000 86 D40 -0.01360 0.00186 0.000001000.00000 87 D41 0.04163 0.05965 0.000001000.00000 88 D42 0.04644 0.03430 0.000001000.00000 RFO step: Lambda0=5.580168706D-05 Lambda=-3.53323180D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.04395213 RMS(Int)= 0.00101759 Iteration 2 RMS(Cart)= 0.00131576 RMS(Int)= 0.00034931 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00034931 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.93840 0.00146 0.00000 -0.08588 -0.08581 4.85259 R2 2.03938 -0.00337 0.00000 -0.00382 -0.00382 2.03556 R3 2.03584 -0.00371 0.00000 -0.00385 -0.00385 2.03199 R4 2.60656 -0.01631 0.00000 -0.01415 -0.01412 2.59243 R5 2.03613 -0.00368 0.00000 -0.00400 -0.00400 2.03213 R6 2.03896 -0.00338 0.00000 -0.00362 -0.00362 2.03534 R7 2.60597 -0.01587 0.00000 -0.01269 -0.01272 2.59326 R8 2.03915 -0.00456 0.00000 -0.00129 -0.00129 2.03786 R9 2.61066 -0.01254 0.00000 -0.00287 -0.00283 2.60783 R10 2.03495 -0.00362 0.00000 -0.00390 -0.00390 2.03105 R11 2.03833 -0.00330 0.00000 -0.00377 -0.00377 2.03455 R12 2.03911 -0.00437 0.00000 -0.00144 -0.00144 2.03767 R13 2.60806 -0.01009 0.00000 -0.00180 -0.00184 2.60622 R14 2.03829 -0.00327 0.00000 -0.00379 -0.00379 2.03450 R15 2.03505 -0.00359 0.00000 -0.00383 -0.00383 2.03122 R16 4.82495 -0.00164 0.00000 -0.10684 -0.10691 4.71805 A1 1.79286 -0.01122 0.00000 -0.04943 -0.04968 1.74318 A2 1.78485 -0.00112 0.00000 -0.01942 -0.01995 1.76490 A3 1.53361 0.00615 0.00000 0.02945 0.03010 1.56371 A4 2.00673 0.00279 0.00000 0.00949 0.00848 2.01521 A5 2.08436 0.00013 0.00000 0.00457 0.00477 2.08913 A6 2.10377 -0.00034 0.00000 0.00302 0.00302 2.10679 A7 1.81671 -0.00286 0.00000 -0.02879 -0.02936 1.78735 A8 1.77305 -0.01103 0.00000 -0.04701 -0.04733 1.72572 A9 1.52063 0.00800 0.00000 0.03863 0.03921 1.55984 A10 2.00588 0.00318 0.00000 0.01037 0.00910 2.01498 A11 2.10311 -0.00007 0.00000 0.00441 0.00457 2.10768 A12 2.08626 -0.00069 0.00000 0.00125 0.00167 2.08793 A13 2.04618 -0.00108 0.00000 0.00702 0.00676 2.05294 A14 2.17945 0.00245 0.00000 -0.01321 -0.01349 2.16596 A15 2.04968 -0.00216 0.00000 0.00132 0.00109 2.05078 A16 2.11045 -0.00095 0.00000 -0.00194 -0.00187 2.10858 A17 2.08648 -0.00066 0.00000 -0.00074 -0.00020 2.08628 A18 2.01212 0.00277 0.00000 0.00977 0.00902 2.02113 A19 2.04841 -0.00143 0.00000 0.00736 0.00708 2.05549 A20 2.17278 0.00242 0.00000 -0.01203 -0.01225 2.16053 A21 2.05351 -0.00181 0.00000 -0.00020 -0.00043 2.05308 A22 2.08215 0.00033 0.00000 0.00191 0.00223 2.08438 A23 2.10952 -0.00085 0.00000 -0.00106 -0.00108 2.10844 A24 2.01111 0.00220 0.00000 0.00871 0.00814 2.01925 A25 1.52758 0.00943 0.00000 0.04483 0.04543 1.57301 A26 1.75062 -0.00150 0.00000 -0.01766 -0.01803 1.73259 A27 1.80008 -0.01126 0.00000 -0.04627 -0.04660 1.75348 A28 1.57031 0.00620 0.00000 0.03155 0.03196 1.60227 A29 1.77902 -0.01063 0.00000 -0.04323 -0.04344 1.73558 A30 1.74318 0.00004 0.00000 -0.01246 -0.01271 1.73047 D1 -2.07690 0.00190 0.00000 0.01632 0.01547 -2.06143 D2 0.01181 -0.00016 0.00000 -0.00228 -0.00215 0.00967 D3 2.09876 0.00014 0.00000 0.00424 0.00381 2.10256 D4 0.00838 0.00029 0.00000 0.00061 0.00047 0.00885 D5 2.09709 -0.00177 0.00000 -0.01798 -0.01714 2.07995 D6 -2.09915 -0.00147 0.00000 -0.01146 -0.01118 -2.11034 D7 2.11696 0.00127 0.00000 0.00884 0.00847 2.12543 D8 -2.07751 -0.00079 0.00000 -0.00976 -0.00914 -2.08666 D9 0.00943 -0.00049 0.00000 -0.00323 -0.00319 0.00624 D10 -1.35930 -0.00765 0.00000 -0.03287 -0.03272 -1.39202 D11 1.64392 -0.01478 0.00000 -0.07522 -0.07500 1.56892 D12 3.11890 0.00175 0.00000 0.00683 0.00681 3.12571 D13 -0.16107 -0.00537 0.00000 -0.03552 -0.03547 -0.19654 D14 0.43829 -0.00532 0.00000 -0.03762 -0.03755 0.40074 D15 -2.84168 -0.01245 0.00000 -0.07997 -0.07983 -2.92151 D16 1.38689 0.00658 0.00000 0.02644 0.02634 1.41323 D17 -1.61144 0.01371 0.00000 0.06732 0.06720 -1.54424 D18 -0.44002 0.00516 0.00000 0.03653 0.03644 -0.40358 D19 2.84484 0.01229 0.00000 0.07741 0.07729 2.92213 D20 -3.12136 -0.00162 0.00000 -0.00564 -0.00565 -3.12701 D21 0.16350 0.00551 0.00000 0.03523 0.03520 0.19870 D22 2.88223 0.00970 0.00000 0.06223 0.06206 2.94428 D23 0.16371 0.00591 0.00000 0.04067 0.04065 0.20435 D24 -0.39800 0.00264 0.00000 0.02021 0.02023 -0.37776 D25 -3.11652 -0.00115 0.00000 -0.00135 -0.00118 -3.11769 D26 -0.17789 -0.00557 0.00000 -0.03797 -0.03793 -0.21581 D27 -2.87955 -0.01049 0.00000 -0.06490 -0.06476 -2.94431 D28 3.10735 0.00155 0.00000 0.00245 0.00231 3.10967 D29 0.40569 -0.00336 0.00000 -0.02447 -0.02452 0.38117 D30 -1.64635 0.01355 0.00000 0.06843 0.06827 -1.57808 D31 1.35661 0.00649 0.00000 0.02641 0.02645 1.38306 D32 0.00105 -0.00016 0.00000 -0.00012 -0.00019 0.00086 D33 2.09551 0.00040 0.00000 0.00428 0.00383 2.09934 D34 -2.11739 -0.00056 0.00000 -0.00415 -0.00414 -2.12153 D35 2.11272 0.00054 0.00000 0.00521 0.00505 2.11777 D36 -2.07600 0.00110 0.00000 0.00962 0.00906 -2.06694 D37 -0.00572 0.00014 0.00000 0.00118 0.00110 -0.00462 D38 -2.08961 -0.00084 0.00000 -0.00642 -0.00590 -2.09551 D39 0.00485 -0.00028 0.00000 -0.00202 -0.00188 0.00297 D40 2.07513 -0.00124 0.00000 -0.01045 -0.00984 2.06529 D41 1.63195 -0.01422 0.00000 -0.06942 -0.06929 1.56266 D42 -1.36600 -0.00710 0.00000 -0.02899 -0.02905 -1.39505 Item Value Threshold Converged? Maximum Force 0.016315 0.000450 NO RMS Force 0.006238 0.000300 NO Maximum Displacement 0.112673 0.001800 NO RMS Displacement 0.044102 0.001200 NO Predicted change in Energy=-1.249567D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836292 0.152902 0.971033 2 6 0 -1.023740 -0.429193 -0.700927 3 1 0 1.692012 0.108493 0.318293 4 1 0 0.538851 1.139943 1.276838 5 1 0 -1.631655 0.457753 -0.688293 6 1 0 -0.419111 -0.563378 -1.582100 7 6 0 0.494232 -0.945120 1.718917 8 1 0 -0.359416 -0.858953 2.372200 9 6 0 1.036523 -2.201627 1.541366 10 1 0 0.870450 -2.980013 2.263656 11 1 0 1.902909 -2.321901 0.913624 12 6 0 -1.353478 -1.517121 0.067756 13 1 0 -1.971422 -1.350424 0.935548 14 6 0 -0.778681 -2.762213 -0.078573 15 1 0 -0.180456 -2.969603 -0.949325 16 1 0 -1.191919 -3.621107 0.418304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.567878 0.000000 3 H 1.077171 2.950122 0.000000 4 H 1.075284 2.969079 1.820021 0.000000 5 H 2.989491 1.075357 3.490266 3.006363 0.000000 6 H 2.933868 1.077055 2.918860 3.463022 1.819853 7 C 1.371856 2.902768 2.122858 2.131880 3.504584 8 H 2.101628 3.173346 3.059876 2.449956 3.566360 9 C 2.430881 3.523362 2.694852 3.388767 4.377540 10 H 3.389278 4.345503 3.741426 4.249448 5.176173 11 H 2.695481 3.841144 2.511117 3.738574 4.773443 12 C 2.898271 1.372293 3.461271 3.478904 2.132866 13 H 3.185044 2.103524 3.991263 3.552446 2.453936 14 C 3.493952 2.427006 3.808251 4.335879 3.386370 15 H 3.804154 2.688217 3.819380 4.728802 3.731070 16 H 4.319987 3.386632 4.715609 5.138116 4.249120 6 7 8 9 10 6 H 0.000000 7 C 3.446249 0.000000 8 H 3.965780 1.078387 0.000000 9 C 3.815596 1.380005 2.107535 0.000000 10 H 4.721539 2.139876 2.454231 1.074787 0.000000 11 H 3.835729 2.128002 3.063621 1.076639 1.822545 12 C 2.122426 2.543138 2.594572 2.890013 3.450781 13 H 3.060663 2.618661 2.214515 3.184226 3.534922 14 C 2.687890 2.855363 3.131208 2.496682 2.872822 15 H 2.499455 3.416614 3.939466 2.876520 3.380497 16 H 3.734776 3.419883 3.484288 2.870913 2.840720 11 12 13 14 15 11 H 0.000000 12 C 3.459367 0.000000 13 H 3.994332 1.078288 0.000000 14 C 2.892966 1.379151 2.108132 0.000000 15 H 2.868886 2.126061 3.063012 1.076611 0.000000 16 H 3.392821 2.139098 2.455843 1.074873 1.821517 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 -1.242744 -1.249272 -0.192767 2 6 0 1.324070 -1.176150 -0.203683 3 1 0 -1.430808 -1.294463 -1.252431 4 1 0 -1.421956 -2.161321 0.347868 5 1 0 1.583114 -2.076265 0.324599 6 1 0 1.486519 -1.201182 -1.268123 7 6 0 -1.264797 -0.037714 0.450375 8 1 0 -1.086891 -0.032891 1.513975 9 6 0 -1.294636 1.181053 -0.196255 10 1 0 -1.491769 2.087553 0.346482 11 1 0 -1.491780 1.215913 -1.254116 12 6 0 1.277410 0.031010 0.447297 13 1 0 1.126978 0.020568 1.514989 14 6 0 1.201155 1.247734 -0.197548 15 1 0 1.375989 1.295811 -1.258780 16 1 0 1.347853 2.166305 0.341024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4545206 3.2922857 2.1915602 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 223.1394723016 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) = -231.568074610 A.U. after 14 cycles Convg = 0.6130D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004574837 -0.006711816 0.001805210 2 6 0.001007084 -0.005860894 0.006954232 3 1 -0.003455310 -0.000536284 -0.000994760 4 1 -0.006768771 -0.002733976 -0.005652151 5 1 0.006791669 0.001842518 0.006744281 6 1 0.001068247 0.000955700 0.003192895 7 6 0.023439427 0.007844445 0.010749555 8 1 0.007931293 0.001749894 0.004815553 9 6 -0.014464270 0.000630127 -0.010472509 10 1 -0.004522267 0.000018516 -0.004180974 11 1 -0.002811736 -0.000510642 -0.000339829 12 6 -0.012909279 -0.003318105 -0.022384605 13 1 -0.005419350 -0.002365353 -0.007209860 14 6 0.009989395 0.005654689 0.010546633 15 1 0.000593761 0.000531890 0.002742931 16 1 0.004104944 0.002809291 0.003683396 ------------------------------------------------------------------- Cartesian Forces: Max 0.023439427 RMS 0.007352670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012240126 RMS 0.004752831 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.20280 0.00591 0.00993 0.01751 0.01883 Eigenvalues --- 0.02109 0.03374 0.04571 0.05407 0.05593 Eigenvalues --- 0.05720 0.05951 0.06363 0.07208 0.07518 Eigenvalues --- 0.07709 0.07805 0.07869 0.07980 0.08354 Eigenvalues --- 0.08546 0.09755 0.12768 0.14190 0.15758 Eigenvalues --- 0.15796 0.17726 0.27219 0.34441 0.34445 Eigenvalues --- 0.34445 0.34446 0.34449 0.34451 0.34451 Eigenvalues --- 0.34464 0.34617 0.35575 0.38372 0.39728 Eigenvalues --- 0.40553 0.464441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.62616 0.00318 0.00411 -0.13283 0.00398 R6 R7 R8 R9 R10 1 0.00333 -0.13898 -0.02837 0.13331 0.00630 R11 R12 R13 R14 R15 1 0.00287 -0.02428 0.14108 0.00293 0.00671 R16 A1 A2 A3 A4 1 -0.52998 -0.01712 0.02339 -0.09753 0.00845 A5 A6 A7 A8 A9 1 0.01206 0.01684 0.04248 -0.02189 -0.11168 A10 A11 A12 A13 A14 1 0.00819 0.01026 0.01907 -0.03173 0.07145 A15 A16 A17 A18 A19 1 -0.03713 -0.02339 -0.02524 -0.00791 -0.03794 A20 A21 A22 A23 A24 1 0.06404 -0.02253 -0.02705 -0.02818 -0.00782 A25 A26 A27 A28 A29 1 0.10786 0.04702 -0.01210 0.12677 -0.01387 A30 D1 D2 D3 D4 1 0.04168 -0.01288 0.00117 -0.00058 -0.00221 D5 D6 D7 D8 D9 1 0.01184 0.01009 -0.00436 0.00969 0.00794 D10 D11 D12 D13 D14 1 -0.08187 -0.06926 -0.00678 0.00583 -0.11161 D15 D16 D17 D18 D19 1 -0.09900 0.09290 0.07281 0.10993 0.08983 D20 D21 D22 D23 D24 1 0.00506 -0.01504 -0.16033 0.00295 -0.14724 D25 D26 D27 D28 D29 1 0.01605 -0.00418 0.17219 -0.02273 0.15364 D30 D31 D32 D33 D34 1 -0.04249 -0.02939 -0.00038 -0.00317 -0.00368 D35 D36 D37 D38 D39 1 0.00133 -0.00145 -0.00197 0.00359 0.00081 D40 D41 D42 1 0.00029 0.04960 0.03105 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.65273 0.62616 0.00648 -0.20280 2 R2 -0.00419 0.00318 -0.00053 0.00591 3 R3 -0.00535 0.00411 -0.03040 0.00993 4 R4 -0.05120 -0.13283 0.00065 0.01751 5 R5 -0.00534 0.00398 -0.00128 0.01883 6 R6 -0.00420 0.00333 0.00724 0.02109 7 R7 -0.05314 -0.13898 0.00038 0.03374 8 R8 -0.00089 -0.02837 -0.00049 0.04571 9 R9 0.04690 0.13331 -0.01239 0.05407 10 R10 0.00293 0.00630 -0.00124 0.05593 11 R11 0.00201 0.00287 0.00642 0.05720 12 R12 -0.00090 -0.02428 0.00198 0.05951 13 R13 0.04483 0.14108 -0.00096 0.06363 14 R14 0.00201 0.00293 0.00376 0.07208 15 R15 0.00294 0.00671 0.00004 0.07518 16 R16 -0.52712 -0.52998 0.00015 0.07709 17 A1 -0.01234 -0.01712 0.00276 0.07805 18 A2 -0.02971 0.02339 0.00039 0.07869 19 A3 -0.09859 -0.09753 0.00109 0.07980 20 A4 0.02064 0.00845 0.00186 0.08354 21 A5 0.01331 0.01206 0.00264 0.08546 22 A6 0.02304 0.01684 -0.00018 0.09755 23 A7 -0.01408 0.04248 -0.00169 0.12768 24 A8 -0.01906 -0.02189 0.01189 0.14190 25 A9 -0.10845 -0.11168 0.00026 0.15758 26 A10 0.02128 0.00819 0.00217 0.15796 27 A11 0.02192 0.01026 -0.00030 0.17726 28 A12 0.01437 0.01907 0.00794 0.27219 29 A13 0.00855 -0.03173 -0.00250 0.34441 30 A14 0.00078 0.07145 -0.00024 0.34445 31 A15 -0.01012 -0.03713 0.00005 0.34445 32 A16 -0.02410 -0.02339 -0.00074 0.34446 33 A17 -0.01179 -0.02524 -0.00043 0.34449 34 A18 -0.01687 -0.00791 -0.00016 0.34451 35 A19 0.01021 -0.03794 -0.00002 0.34451 36 A20 -0.00277 0.06404 -0.00436 0.34464 37 A21 -0.00845 -0.02253 -0.00009 0.34617 38 A22 -0.01392 -0.02705 -0.00437 0.35575 39 A23 -0.02706 -0.02818 -0.00204 0.38372 40 A24 -0.01752 -0.00782 -0.00131 0.39728 41 A25 0.10968 0.10786 0.00190 0.40553 42 A26 0.03205 0.04702 -0.02156 0.46444 43 A27 -0.00783 -0.01210 0.000001000.00000 44 A28 0.13685 0.12677 0.000001000.00000 45 A29 -0.01710 -0.01387 0.000001000.00000 46 A30 0.02391 0.04168 0.000001000.00000 47 D1 -0.00799 -0.01288 0.000001000.00000 48 D2 0.00410 0.00117 0.000001000.00000 49 D3 -0.00164 -0.00058 0.000001000.00000 50 D4 0.00096 -0.00221 0.000001000.00000 51 D5 0.01304 0.01184 0.000001000.00000 52 D6 0.00730 0.01009 0.000001000.00000 53 D7 -0.00097 -0.00436 0.000001000.00000 54 D8 0.01111 0.00969 0.000001000.00000 55 D9 0.00537 0.00794 0.000001000.00000 56 D10 -0.06578 -0.08187 0.000001000.00000 57 D11 -0.07208 -0.06926 0.000001000.00000 58 D12 0.00426 -0.00678 0.000001000.00000 59 D13 -0.00204 0.00583 0.000001000.00000 60 D14 -0.15750 -0.11161 0.000001000.00000 61 D15 -0.16380 -0.09900 0.000001000.00000 62 D16 0.07837 0.09290 0.000001000.00000 63 D17 0.08572 0.07281 0.000001000.00000 64 D18 0.15810 0.10993 0.000001000.00000 65 D19 0.16545 0.08983 0.000001000.00000 66 D20 -0.00476 0.00506 0.000001000.00000 67 D21 0.00259 -0.01504 0.000001000.00000 68 D22 -0.14413 -0.16033 0.000001000.00000 69 D23 0.01032 0.00295 0.000001000.00000 70 D24 -0.14864 -0.14724 0.000001000.00000 71 D25 0.00580 0.01605 0.000001000.00000 72 D26 -0.01690 -0.00418 0.000001000.00000 73 D27 0.14909 0.17219 0.000001000.00000 74 D28 -0.01137 -0.02273 0.000001000.00000 75 D29 0.15461 0.15364 0.000001000.00000 76 D30 -0.04278 -0.04249 0.000001000.00000 77 D31 -0.04730 -0.02939 0.000001000.00000 78 D32 0.00108 -0.00038 0.000001000.00000 79 D33 0.01342 -0.00317 0.000001000.00000 80 D34 -0.00304 -0.00368 0.000001000.00000 81 D35 0.00090 0.00133 0.000001000.00000 82 D36 0.01324 -0.00145 0.000001000.00000 83 D37 -0.00322 -0.00197 0.000001000.00000 84 D38 -0.00957 0.00359 0.000001000.00000 85 D39 0.00277 0.00081 0.000001000.00000 86 D40 -0.01369 0.00029 0.000001000.00000 87 D41 0.04099 0.04960 0.000001000.00000 88 D42 0.04652 0.03105 0.000001000.00000 RFO step: Lambda0=2.067934087D-04 Lambda=-2.94380643D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.370 Iteration 1 RMS(Cart)= 0.04414026 RMS(Int)= 0.00094670 Iteration 2 RMS(Cart)= 0.00131873 RMS(Int)= 0.00026900 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00026899 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.85259 -0.00049 0.00000 -0.11524 -0.11521 4.73738 R2 2.03556 -0.00212 0.00000 -0.00244 -0.00244 2.03312 R3 2.03199 -0.00224 0.00000 -0.00207 -0.00207 2.02992 R4 2.59243 -0.00939 0.00000 -0.00221 -0.00219 2.59024 R5 2.03213 -0.00224 0.00000 -0.00224 -0.00224 2.02989 R6 2.03534 -0.00213 0.00000 -0.00229 -0.00229 2.03305 R7 2.59326 -0.00941 0.00000 -0.00229 -0.00230 2.59095 R8 2.03786 -0.00322 0.00000 -0.00073 -0.00073 2.03713 R9 2.60783 -0.00615 0.00000 0.00146 0.00150 2.60933 R10 2.03105 -0.00212 0.00000 -0.00196 -0.00196 2.02909 R11 2.03455 -0.00201 0.00000 -0.00218 -0.00218 2.03237 R12 2.03767 -0.00306 0.00000 -0.00084 -0.00084 2.03683 R13 2.60622 -0.00462 0.00000 0.00152 0.00148 2.60770 R14 2.03450 -0.00199 0.00000 -0.00221 -0.00221 2.03229 R15 2.03122 -0.00212 0.00000 -0.00198 -0.00198 2.02923 R16 4.71805 -0.00613 0.00000 -0.11225 -0.11229 4.60576 A1 1.74318 -0.00921 0.00000 -0.04879 -0.04892 1.69426 A2 1.76490 -0.00080 0.00000 -0.01286 -0.01323 1.75167 A3 1.56371 0.00499 0.00000 0.03440 0.03471 1.59842 A4 2.01521 0.00180 0.00000 0.00558 0.00484 2.02005 A5 2.08913 0.00020 0.00000 0.00238 0.00274 2.09188 A6 2.10679 -0.00011 0.00000 0.00248 0.00248 2.10927 A7 1.78735 -0.00204 0.00000 -0.02150 -0.02188 1.76548 A8 1.72572 -0.00901 0.00000 -0.04589 -0.04609 1.67963 A9 1.55984 0.00618 0.00000 0.04060 0.04089 1.60073 A10 2.01498 0.00198 0.00000 0.00610 0.00515 2.02013 A11 2.10768 0.00004 0.00000 0.00339 0.00349 2.11117 A12 2.08793 -0.00020 0.00000 0.00073 0.00125 2.08918 A13 2.05294 -0.00136 0.00000 0.00297 0.00277 2.05571 A14 2.16596 0.00236 0.00000 -0.00888 -0.00911 2.15685 A15 2.05078 -0.00183 0.00000 0.00025 0.00008 2.05085 A16 2.10858 -0.00068 0.00000 -0.00027 -0.00032 2.10826 A17 2.08628 -0.00027 0.00000 0.00007 0.00057 2.08685 A18 2.02113 0.00160 0.00000 0.00476 0.00422 2.02536 A19 2.05549 -0.00161 0.00000 0.00322 0.00298 2.05847 A20 2.16053 0.00232 0.00000 -0.00788 -0.00801 2.15253 A21 2.05308 -0.00155 0.00000 -0.00094 -0.00115 2.05193 A22 2.08438 0.00023 0.00000 0.00125 0.00159 2.08597 A23 2.10844 -0.00063 0.00000 0.00016 0.00009 2.10853 A24 2.01925 0.00135 0.00000 0.00440 0.00401 2.02326 A25 1.57301 0.00775 0.00000 0.04175 0.04210 1.61511 A26 1.73259 -0.00074 0.00000 -0.01089 -0.01115 1.72143 A27 1.75348 -0.00904 0.00000 -0.04404 -0.04426 1.70923 A28 1.60227 0.00564 0.00000 0.03170 0.03189 1.63416 A29 1.73558 -0.00849 0.00000 -0.04046 -0.04058 1.69500 A30 1.73047 0.00017 0.00000 -0.00719 -0.00736 1.72311 D1 -2.06143 0.00140 0.00000 0.01340 0.01267 -2.04876 D2 0.00967 -0.00013 0.00000 -0.00193 -0.00184 0.00783 D3 2.10256 0.00005 0.00000 0.00232 0.00188 2.10444 D4 0.00885 0.00013 0.00000 -0.00015 -0.00027 0.00858 D5 2.07995 -0.00139 0.00000 -0.01548 -0.01478 2.06517 D6 -2.11034 -0.00122 0.00000 -0.01123 -0.01107 -2.12141 D7 2.12543 0.00106 0.00000 0.00872 0.00852 2.13395 D8 -2.08666 -0.00046 0.00000 -0.00661 -0.00599 -2.09265 D9 0.00624 -0.00029 0.00000 -0.00236 -0.00228 0.00396 D10 -1.39202 -0.00651 0.00000 -0.03554 -0.03544 -1.42746 D11 1.56892 -0.01224 0.00000 -0.07296 -0.07281 1.49611 D12 3.12571 0.00123 0.00000 0.00066 0.00064 3.12636 D13 -0.19654 -0.00451 0.00000 -0.03676 -0.03672 -0.23326 D14 0.40074 -0.00442 0.00000 -0.02937 -0.02931 0.37143 D15 -2.92151 -0.01016 0.00000 -0.06679 -0.06668 -2.98818 D16 1.41323 0.00575 0.00000 0.02973 0.02970 1.44293 D17 -1.54424 0.01142 0.00000 0.06606 0.06602 -1.47822 D18 -0.40358 0.00436 0.00000 0.02965 0.02958 -0.37400 D19 2.92213 0.01003 0.00000 0.06599 0.06590 2.98803 D20 -3.12701 -0.00110 0.00000 0.00021 0.00022 -3.12680 D21 0.19870 0.00457 0.00000 0.03654 0.03654 0.23524 D22 2.94428 0.00737 0.00000 0.05733 0.05722 3.00150 D23 0.20435 0.00515 0.00000 0.04324 0.04326 0.24761 D24 -0.37776 0.00169 0.00000 0.02022 0.02021 -0.35755 D25 -3.11769 -0.00053 0.00000 0.00613 0.00625 -3.11144 D26 -0.21581 -0.00492 0.00000 -0.04152 -0.04150 -0.25732 D27 -2.94431 -0.00785 0.00000 -0.05860 -0.05852 -3.00283 D28 3.10967 0.00075 0.00000 -0.00564 -0.00572 3.10394 D29 0.38117 -0.00218 0.00000 -0.02273 -0.02274 0.35843 D30 -1.57808 0.01114 0.00000 0.06993 0.06988 -1.50820 D31 1.38306 0.00546 0.00000 0.03281 0.03287 1.41593 D32 0.00086 -0.00008 0.00000 0.00020 0.00014 0.00099 D33 2.09934 0.00021 0.00000 0.00276 0.00233 2.10167 D34 -2.12153 -0.00063 0.00000 -0.00559 -0.00567 -2.12720 D35 2.11777 0.00065 0.00000 0.00684 0.00681 2.12457 D36 -2.06694 0.00094 0.00000 0.00941 0.00901 -2.05793 D37 -0.00462 0.00009 0.00000 0.00105 0.00100 -0.00362 D38 -2.09551 -0.00047 0.00000 -0.00401 -0.00355 -2.09906 D39 0.00297 -0.00018 0.00000 -0.00145 -0.00135 0.00162 D40 2.06529 -0.00103 0.00000 -0.00980 -0.00935 2.05594 D41 1.56266 -0.01142 0.00000 -0.06970 -0.06964 1.49302 D42 -1.39505 -0.00575 0.00000 -0.03382 -0.03386 -1.42891 Item Value Threshold Converged? Maximum Force 0.012240 0.000450 NO RMS Force 0.004753 0.000300 NO Maximum Displacement 0.116675 0.001800 NO RMS Displacement 0.044217 0.001200 NO Predicted change in Energy=-1.013162D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814292 0.146060 0.954687 2 6 0 -1.001109 -0.427092 -0.676393 3 1 0 1.636452 0.089834 0.263017 4 1 0 0.511834 1.136425 1.240306 5 1 0 -1.587840 0.472510 -0.658854 6 1 0 -0.357369 -0.548592 -1.529783 7 6 0 0.505446 -0.936290 1.736952 8 1 0 -0.315679 -0.838503 2.428527 9 6 0 1.009997 -2.203360 1.521166 10 1 0 0.842339 -2.990270 2.232221 11 1 0 1.847252 -2.335564 0.859202 12 6 0 -1.370654 -1.524656 0.057523 13 1 0 -2.027539 -1.372150 0.898353 14 6 0 -0.759902 -2.756427 -0.060547 15 1 0 -0.125724 -2.954510 -0.906215 16 1 0 -1.160405 -3.618976 0.438156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.506911 0.000000 3 H 1.075879 2.847179 0.000000 4 H 1.074189 2.899537 1.820772 0.000000 5 H 2.912099 1.074171 3.375255 2.907959 0.000000 6 H 2.833358 1.075842 2.756273 3.356812 1.820775 7 C 1.370696 2.890195 2.122402 2.131395 3.479433 8 H 2.102000 3.206182 3.059748 2.448875 3.587349 9 C 2.424660 3.468276 2.689633 3.388394 4.319899 10 H 3.386657 4.292810 3.741045 4.257080 5.123956 11 H 2.689717 3.756791 2.506477 3.739423 4.689310 12 C 2.893127 1.371073 3.419282 3.467576 2.132847 13 H 3.222443 2.103929 3.995733 3.585847 2.453772 14 C 3.454449 2.421415 3.734757 4.296956 3.386663 15 H 3.736324 2.684578 3.706804 4.663666 3.734091 16 H 4.282724 3.384630 4.648478 5.104279 4.257509 6 7 8 9 10 6 H 0.000000 7 C 3.400929 0.000000 8 H 3.969131 1.078000 0.000000 9 C 3.730447 1.380798 2.107975 0.000000 10 H 4.642603 2.139537 2.451457 1.073748 0.000000 11 H 3.709565 2.128111 3.063045 1.075486 1.823094 12 C 2.121081 2.585809 2.684295 2.875828 3.431424 13 H 3.059993 2.703560 2.357261 3.210208 3.554394 14 C 2.682391 2.853946 3.173524 2.437261 2.806892 15 H 2.496185 3.384955 3.953994 2.783211 3.284540 16 H 3.734288 3.414489 3.522239 2.808473 2.761326 11 12 13 14 15 11 H 0.000000 12 C 3.413968 0.000000 13 H 3.992957 1.077846 0.000000 14 C 2.796483 1.379934 2.107751 0.000000 15 H 2.718901 2.126763 3.062226 1.075441 0.000000 16 H 3.297033 2.138986 2.451923 1.073824 1.821925 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 -1.233318 -1.229283 -0.193500 2 6 0 1.273286 -1.190941 -0.201863 3 1 0 -1.368737 -1.271861 -1.259973 4 1 0 -1.410772 -2.146735 0.336285 5 1 0 1.496816 -2.104343 0.317343 6 1 0 1.387051 -1.221405 -1.271240 7 6 0 -1.287487 -0.022143 0.453560 8 1 0 -1.161630 -0.019811 1.524186 9 6 0 -1.243559 1.195354 -0.196343 10 1 0 -1.417107 2.110340 0.338088 11 1 0 -1.393111 1.234498 -1.260661 12 6 0 1.298051 0.015084 0.449852 13 1 0 1.195422 0.011560 1.522795 14 6 0 1.193467 1.229155 -0.197692 15 1 0 1.325501 1.274010 -1.264053 16 1 0 1.343924 2.150391 0.333141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4596373 3.3635016 2.2270152 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 224.0367918560 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) = -231.578132403 A.U. after 12 cycles Convg = 0.8623D-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 -0.006301541 -0.005878597 0.000769617 2 6 0.001731812 -0.004028921 0.007689248 3 1 -0.002227605 -0.000291352 -0.000544209 4 1 -0.005305238 -0.002039638 -0.004089471 5 1 0.004880641 0.001342787 0.005313106 6 1 0.000523241 0.000763803 0.001989574 7 6 0.020468584 0.006071287 0.007126485 8 1 0.006722028 0.001618017 0.003950577 9 6 -0.016238697 -0.000632501 -0.010887481 10 1 -0.002958394 0.000086426 -0.002634341 11 1 -0.001541874 -0.000444384 0.000162045 12 6 -0.009139654 -0.002702492 -0.019506313 13 1 -0.004558100 -0.001765408 -0.006155495 14 6 0.011305476 0.005923352 0.012776980 15 1 0.000044870 0.000078836 0.001558069 16 1 0.002594450 0.001898787 0.002481610 ------------------------------------------------------------------- Cartesian Forces: Max 0.020468584 RMS 0.006638600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010195591 RMS 0.003899644 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.20202 0.00587 0.01048 0.01718 0.01884 Eigenvalues --- 0.02114 0.03465 0.04726 0.05518 0.05623 Eigenvalues --- 0.05767 0.06060 0.06474 0.07099 0.07477 Eigenvalues --- 0.07739 0.07823 0.07837 0.07904 0.08507 Eigenvalues --- 0.08739 0.09488 0.13173 0.14141 0.15642 Eigenvalues --- 0.15689 0.17928 0.27254 0.34443 0.34445 Eigenvalues --- 0.34445 0.34446 0.34449 0.34451 0.34451 Eigenvalues --- 0.34466 0.34617 0.35583 0.38330 0.39715 Eigenvalues --- 0.40543 0.464331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.61253 0.00301 0.00403 -0.13213 0.00386 R6 R7 R8 R9 R10 1 0.00318 -0.13842 -0.02819 0.13427 0.00620 R11 R12 R13 R14 R15 1 0.00271 -0.02414 0.14160 0.00276 0.00660 R16 A1 A2 A3 A4 1 -0.54734 -0.02226 0.02181 -0.09434 0.00846 A5 A6 A7 A8 A9 1 0.01051 0.01711 0.04023 -0.02685 -0.10783 A10 A11 A12 A13 A14 1 0.00858 0.01009 0.01766 -0.03125 0.07066 A15 A16 A17 A18 A19 1 -0.03712 -0.02360 -0.02350 -0.00651 -0.03706 A20 A21 A22 A23 A24 1 0.06314 -0.02267 -0.02477 -0.02794 -0.00646 A25 A26 A27 A28 A29 1 0.10928 0.04697 -0.01632 0.12634 -0.01756 A30 D1 D2 D3 D4 1 0.04216 -0.00968 0.00091 0.00063 -0.00174 D5 D6 D7 D8 D9 1 0.00884 0.00857 -0.00290 0.00769 0.00741 D10 D11 D12 D13 D14 1 -0.08557 -0.07848 -0.00577 0.00132 -0.11550 D15 D16 D17 D18 D19 1 -0.10842 0.09606 0.08132 0.11426 0.09952 D20 D21 D22 D23 D24 1 0.00437 -0.01037 -0.15165 0.00862 -0.14395 D25 D26 D27 D28 D29 1 0.01632 -0.00964 0.16318 -0.02258 0.15024 D30 D31 D32 D33 D34 1 -0.03288 -0.02518 -0.00039 -0.00522 -0.00676 D35 D36 D37 D38 D39 1 0.00482 -0.00001 -0.00155 0.00525 0.00041 D40 D41 D42 1 -0.00113 0.03998 0.02704 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.64909 0.61253 0.00774 -0.20202 2 R2 -0.00425 0.00301 -0.00024 0.00587 3 R3 -0.00539 0.00403 -0.02658 0.01048 4 R4 -0.05095 -0.13213 -0.00030 0.01718 5 R5 -0.00539 0.00386 0.00108 0.01884 6 R6 -0.00425 0.00318 0.00510 0.02114 7 R7 -0.05323 -0.13842 0.00022 0.03465 8 R8 -0.00089 -0.02819 -0.00035 0.04726 9 R9 0.04706 0.13427 0.00481 0.05518 10 R10 0.00289 0.00620 -0.00387 0.05623 11 R11 0.00196 0.00271 0.00981 0.05767 12 R12 -0.00090 -0.02414 0.00126 0.06060 13 R13 0.04473 0.14160 -0.00130 0.06474 14 R14 0.00196 0.00276 0.00389 0.07099 15 R15 0.00289 0.00660 0.00020 0.07477 16 R16 -0.53119 -0.54734 -0.00032 0.07739 17 A1 -0.01390 -0.02226 0.00044 0.07823 18 A2 -0.03017 0.02181 0.00035 0.07837 19 A3 -0.09663 -0.09434 0.00069 0.07904 20 A4 0.01901 0.00846 0.00133 0.08507 21 A5 0.01101 0.01051 0.00264 0.08739 22 A6 0.02308 0.01711 -0.00019 0.09488 23 A7 -0.01445 0.04023 -0.00170 0.13173 24 A8 -0.02039 -0.02685 0.00836 0.14141 25 A9 -0.10682 -0.10783 0.00021 0.15642 26 A10 0.01988 0.00858 0.00172 0.15689 27 A11 0.02162 0.01009 0.00001 0.17928 28 A12 0.01231 0.01766 0.00537 0.27254 29 A13 0.00824 -0.03125 -0.00116 0.34443 30 A14 0.00084 0.07066 -0.00016 0.34445 31 A15 -0.01025 -0.03712 0.00004 0.34445 32 A16 -0.02515 -0.02360 -0.00057 0.34446 33 A17 -0.00993 -0.02350 -0.00026 0.34449 34 A18 -0.01579 -0.00651 -0.00009 0.34451 35 A19 0.01027 -0.03706 -0.00001 0.34451 36 A20 -0.00347 0.06314 -0.00295 0.34466 37 A21 -0.00825 -0.02267 -0.00005 0.34617 38 A22 -0.01141 -0.02477 -0.00294 0.35583 39 A23 -0.02771 -0.02794 -0.00156 0.38330 40 A24 -0.01679 -0.00646 -0.00103 0.39715 41 A25 0.11076 0.10928 0.00153 0.40543 42 A26 0.03167 0.04697 -0.01588 0.46433 43 A27 -0.00917 -0.01632 0.000001000.00000 44 A28 0.13710 0.12634 0.000001000.00000 45 A29 -0.01831 -0.01756 0.000001000.00000 46 A30 0.02382 0.04216 0.000001000.00000 47 D1 -0.00768 -0.00968 0.000001000.00000 48 D2 0.00407 0.00091 0.000001000.00000 49 D3 -0.00084 0.00063 0.000001000.00000 50 D4 0.00122 -0.00174 0.000001000.00000 51 D5 0.01297 0.00884 0.000001000.00000 52 D6 0.00806 0.00857 0.000001000.00000 53 D7 -0.00192 -0.00290 0.000001000.00000 54 D8 0.00983 0.00769 0.000001000.00000 55 D9 0.00492 0.00741 0.000001000.00000 56 D10 -0.06683 -0.08557 0.000001000.00000 57 D11 -0.07439 -0.07848 0.000001000.00000 58 D12 0.00457 -0.00577 0.000001000.00000 59 D13 -0.00299 0.00132 0.000001000.00000 60 D14 -0.15835 -0.11550 0.000001000.00000 61 D15 -0.16591 -0.10842 0.000001000.00000 62 D16 0.07908 0.09606 0.000001000.00000 63 D17 0.08778 0.08132 0.000001000.00000 64 D18 0.15909 0.11426 0.000001000.00000 65 D19 0.16779 0.09952 0.000001000.00000 66 D20 -0.00514 0.00437 0.000001000.00000 67 D21 0.00356 -0.01037 0.000001000.00000 68 D22 -0.14239 -0.15165 0.000001000.00000 69 D23 0.01174 0.00862 0.000001000.00000 70 D24 -0.14779 -0.14395 0.000001000.00000 71 D25 0.00634 0.01632 0.000001000.00000 72 D26 -0.01836 -0.00964 0.000001000.00000 73 D27 0.14727 0.16318 0.000001000.00000 74 D28 -0.01187 -0.02258 0.000001000.00000 75 D29 0.15376 0.15024 0.000001000.00000 76 D30 -0.04096 -0.03288 0.000001000.00000 77 D31 -0.04637 -0.02518 0.000001000.00000 78 D32 0.00120 -0.00039 0.000001000.00000 79 D33 0.01183 -0.00522 0.000001000.00000 80 D34 -0.00466 -0.00676 0.000001000.00000 81 D35 0.00289 0.00482 0.000001000.00000 82 D36 0.01352 -0.00001 0.000001000.00000 83 D37 -0.00296 -0.00155 0.000001000.00000 84 D38 -0.00822 0.00525 0.000001000.00000 85 D39 0.00241 0.00041 0.000001000.00000 86 D40 -0.01407 -0.00113 0.000001000.00000 87 D41 0.03895 0.03998 0.000001000.00000 88 D42 0.04544 0.02704 0.000001000.00000 RFO step: Lambda0=2.962383490D-04 Lambda=-2.41077165D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.04318767 RMS(Int)= 0.00090074 Iteration 2 RMS(Cart)= 0.00131051 RMS(Int)= 0.00020457 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00020457 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73738 -0.00172 0.00000 -0.13525 -0.13524 4.60214 R2 2.03312 -0.00134 0.00000 -0.00162 -0.00162 2.03150 R3 2.02992 -0.00147 0.00000 -0.00149 -0.00149 2.02844 R4 2.59024 -0.00759 0.00000 -0.00163 -0.00162 2.58862 R5 2.02989 -0.00145 0.00000 -0.00157 -0.00157 2.02832 R6 2.03305 -0.00135 0.00000 -0.00151 -0.00151 2.03153 R7 2.59095 -0.00755 0.00000 -0.00159 -0.00160 2.58935 R8 2.03713 -0.00244 0.00000 -0.00061 -0.00061 2.03652 R9 2.60933 -0.00453 0.00000 -0.00250 -0.00247 2.60686 R10 2.02909 -0.00135 0.00000 -0.00128 -0.00128 2.02781 R11 2.03237 -0.00125 0.00000 -0.00132 -0.00132 2.03105 R12 2.03683 -0.00227 0.00000 -0.00060 -0.00060 2.03623 R13 2.60770 -0.00323 0.00000 -0.00169 -0.00173 2.60597 R14 2.03229 -0.00121 0.00000 -0.00128 -0.00128 2.03101 R15 2.02923 -0.00134 0.00000 -0.00129 -0.00129 2.02794 R16 4.60576 -0.00797 0.00000 -0.11271 -0.11272 4.49304 A1 1.69426 -0.00746 0.00000 -0.04546 -0.04552 1.64874 A2 1.75167 -0.00039 0.00000 -0.00669 -0.00697 1.74469 A3 1.59842 0.00425 0.00000 0.03853 0.03872 1.63714 A4 2.02005 0.00120 0.00000 0.00362 0.00317 2.02322 A5 2.09188 0.00017 0.00000 0.00052 0.00097 2.09285 A6 2.10927 -0.00013 0.00000 0.00029 0.00020 2.10947 A7 1.76548 -0.00110 0.00000 -0.01366 -0.01392 1.75156 A8 1.67963 -0.00723 0.00000 -0.04224 -0.04235 1.63727 A9 1.60073 0.00475 0.00000 0.04157 0.04174 1.64247 A10 2.02013 0.00124 0.00000 0.00377 0.00318 2.02331 A11 2.11117 -0.00008 0.00000 0.00088 0.00086 2.11203 A12 2.08918 0.00007 0.00000 0.00002 0.00054 2.08972 A13 2.05571 -0.00115 0.00000 0.00189 0.00170 2.05740 A14 2.15685 0.00160 0.00000 -0.00980 -0.01000 2.14685 A15 2.05085 -0.00127 0.00000 0.00131 0.00113 2.05199 A16 2.10826 -0.00065 0.00000 -0.00094 -0.00112 2.10714 A17 2.08685 -0.00008 0.00000 -0.00006 0.00037 2.08722 A18 2.02536 0.00093 0.00000 0.00203 0.00176 2.02712 A19 2.05847 -0.00138 0.00000 0.00184 0.00162 2.06009 A20 2.15253 0.00154 0.00000 -0.00894 -0.00905 2.14348 A21 2.05193 -0.00099 0.00000 0.00057 0.00035 2.05228 A22 2.08597 0.00014 0.00000 0.00047 0.00080 2.08678 A23 2.10853 -0.00060 0.00000 -0.00064 -0.00080 2.10773 A24 2.02326 0.00083 0.00000 0.00198 0.00178 2.02504 A25 1.61511 0.00634 0.00000 0.03917 0.03942 1.65453 A26 1.72143 0.00001 0.00000 -0.00328 -0.00349 1.71794 A27 1.70923 -0.00718 0.00000 -0.04019 -0.04032 1.66891 A28 1.63416 0.00500 0.00000 0.03185 0.03199 1.66615 A29 1.69500 -0.00670 0.00000 -0.03665 -0.03671 1.65829 A30 1.72311 0.00046 0.00000 -0.00141 -0.00156 1.72155 D1 -2.04876 0.00089 0.00000 0.00953 0.00902 -2.03974 D2 0.00783 -0.00009 0.00000 -0.00151 -0.00146 0.00637 D3 2.10444 -0.00005 0.00000 0.00034 -0.00009 2.10435 D4 0.00858 0.00003 0.00000 -0.00067 -0.00076 0.00782 D5 2.06517 -0.00096 0.00000 -0.01170 -0.01123 2.05394 D6 -2.12141 -0.00092 0.00000 -0.00985 -0.00986 -2.13127 D7 2.13395 0.00082 0.00000 0.00760 0.00761 2.14156 D8 -2.09265 -0.00016 0.00000 -0.00343 -0.00287 -2.09551 D9 0.00396 -0.00012 0.00000 -0.00158 -0.00150 0.00247 D10 -1.42746 -0.00554 0.00000 -0.03555 -0.03549 -1.46295 D11 1.49611 -0.01020 0.00000 -0.07123 -0.07111 1.42500 D12 3.12636 0.00060 0.00000 -0.00548 -0.00552 3.12083 D13 -0.23326 -0.00406 0.00000 -0.04116 -0.04114 -0.27440 D14 0.37143 -0.00339 0.00000 -0.01950 -0.01945 0.35198 D15 -2.98818 -0.00805 0.00000 -0.05518 -0.05507 -3.04325 D16 1.44293 0.00509 0.00000 0.03091 0.03091 1.47384 D17 -1.47822 0.00967 0.00000 0.06584 0.06580 -1.41243 D18 -0.37400 0.00342 0.00000 0.02085 0.02080 -0.35320 D19 2.98803 0.00800 0.00000 0.05577 0.05568 3.04371 D20 -3.12680 -0.00051 0.00000 0.00619 0.00622 -3.12057 D21 0.23524 0.00408 0.00000 0.04111 0.04111 0.27634 D22 3.00150 0.00551 0.00000 0.05142 0.05132 3.05283 D23 0.24761 0.00471 0.00000 0.04791 0.04793 0.29554 D24 -0.35755 0.00088 0.00000 0.01590 0.01588 -0.34167 D25 -3.11144 0.00007 0.00000 0.01239 0.01249 -3.09896 D26 -0.25732 -0.00453 0.00000 -0.04642 -0.04642 -0.30374 D27 -3.00283 -0.00580 0.00000 -0.05209 -0.05203 -3.05486 D28 3.10394 0.00009 0.00000 -0.01178 -0.01184 3.09211 D29 0.35843 -0.00119 0.00000 -0.01745 -0.01744 0.34098 D30 -1.50820 0.00933 0.00000 0.07159 0.07154 -1.43666 D31 1.41593 0.00470 0.00000 0.03607 0.03610 1.45203 D32 0.00099 -0.00002 0.00000 0.00033 0.00026 0.00125 D33 2.10167 0.00005 0.00000 0.00123 0.00084 2.10251 D34 -2.12720 -0.00059 0.00000 -0.00580 -0.00599 -2.13318 D35 2.12457 0.00062 0.00000 0.00695 0.00706 2.13163 D36 -2.05793 0.00069 0.00000 0.00784 0.00764 -2.05030 D37 -0.00362 0.00005 0.00000 0.00082 0.00081 -0.00281 D38 -2.09906 -0.00017 0.00000 -0.00161 -0.00123 -2.10028 D39 0.00162 -0.00010 0.00000 -0.00071 -0.00065 0.00098 D40 2.05594 -0.00074 0.00000 -0.00773 -0.00747 2.04847 D41 1.49302 -0.00936 0.00000 -0.07020 -0.07015 1.42287 D42 -1.42891 -0.00474 0.00000 -0.03556 -0.03557 -1.46447 Item Value Threshold Converged? Maximum Force 0.010196 0.000450 NO RMS Force 0.003900 0.000300 NO Maximum Displacement 0.114836 0.001800 NO RMS Displacement 0.043231 0.001200 NO Predicted change in Energy=-8.368980D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787643 0.136067 0.934729 2 6 0 -0.975354 -0.423691 -0.649389 3 1 0 1.577298 0.068741 0.208378 4 1 0 0.484123 1.128955 1.207200 5 1 0 -1.547876 0.483989 -0.629601 6 1 0 -0.296601 -0.533372 -1.475815 7 6 0 0.517907 -0.930188 1.751306 8 1 0 -0.267665 -0.820215 2.480809 9 6 0 0.983779 -2.204449 1.501869 10 1 0 0.819105 -2.996314 2.207076 11 1 0 1.793491 -2.347456 0.809715 12 6 0 -1.384014 -1.531386 0.045972 13 1 0 -2.079967 -1.392143 0.856730 14 6 0 -0.740927 -2.748116 -0.041782 15 1 0 -0.074942 -2.937840 -0.863722 16 1 0 -1.134609 -3.614143 0.454845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.435347 0.000000 3 H 1.075023 2.737569 0.000000 4 H 1.073402 2.826253 1.821189 0.000000 5 H 2.832460 1.073339 3.262109 2.814043 0.000000 6 H 2.726620 1.075042 2.590471 3.251374 1.821206 7 C 1.369838 2.872230 2.121508 2.130085 3.454863 8 H 2.102026 3.233604 3.059097 2.446738 3.607566 9 C 2.416223 3.411336 2.681936 3.383499 4.263817 10 H 3.381075 4.242389 3.736873 4.257911 5.075613 11 H 2.682396 3.673739 2.499271 3.736024 4.610146 12 C 2.878607 1.370226 3.369889 3.451926 2.131897 13 H 3.250338 2.103917 3.991257 3.612938 2.451972 14 C 3.407142 2.413938 3.656697 4.253514 3.382780 15 H 3.664339 2.679109 3.594277 4.597836 3.732728 16 H 4.241393 3.379894 4.580264 5.067870 4.259284 6 7 8 9 10 6 H 0.000000 7 C 3.351895 0.000000 8 H 3.967113 1.077679 0.000000 9 C 3.646707 1.379491 2.107259 0.000000 10 H 4.568870 2.137130 2.447735 1.073073 0.000000 11 H 3.589294 2.126584 3.061599 1.074785 1.822928 12 C 2.119985 2.624291 2.771358 2.859911 3.416155 13 H 3.059191 2.786148 2.499835 3.234592 3.577907 14 C 2.675625 2.846874 3.210023 2.377613 2.748211 15 H 2.491035 3.349703 3.963252 2.693468 3.198834 16 H 3.731066 3.408113 3.558392 2.751556 2.696112 11 12 13 14 15 11 H 0.000000 12 C 3.368355 0.000000 13 H 3.989801 1.077528 0.000000 14 C 2.703489 1.379020 2.106897 0.000000 15 H 2.576817 2.125871 3.060925 1.074764 0.000000 16 H 3.210015 2.137115 2.447958 1.073139 1.821785 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 -1.212286 -1.213009 -0.193109 2 6 0 1.223019 -1.199992 -0.199207 3 1 0 -1.298448 -1.254794 -1.263858 4 1 0 -1.391783 -2.133893 0.328374 5 1 0 1.422194 -2.121710 0.313454 6 1 0 1.291930 -1.234149 -1.271494 7 6 0 -1.307919 -0.009136 0.453420 8 1 0 -1.236338 -0.007503 1.528718 9 6 0 -1.198139 1.203171 -0.195622 10 1 0 -1.359240 2.123893 0.331448 11 1 0 -1.304110 1.244471 -1.264373 12 6 0 1.316341 0.003189 0.449765 13 1 0 1.263471 0.003547 1.525995 14 6 0 1.179451 1.213551 -0.196749 15 1 0 1.272676 1.256806 -1.266587 16 1 0 1.336839 2.136695 0.327332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4778845 3.4452647 2.2674328 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 225.1738643165 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) = -231.586398284 A.U. after 13 cycles Convg = 0.2701D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007463334 -0.004025863 -0.000858713 2 6 0.002687851 -0.001358761 0.007776569 3 1 -0.001085452 0.000064727 0.000073739 4 1 -0.003886081 -0.001305239 -0.002886855 5 1 0.003303819 0.001028397 0.003840191 6 1 -0.000206999 0.000560125 0.000890926 7 6 0.017024660 0.004625253 0.004959943 8 1 0.005848199 0.001476405 0.003270159 9 6 -0.015971083 -0.002499133 -0.010144474 10 1 -0.001681761 -0.000034725 -0.001548121 11 1 -0.000532248 -0.000377065 0.000662095 12 6 -0.006617155 -0.002340509 -0.016216307 13 1 -0.003833849 -0.001379268 -0.005394764 14 6 0.011352527 0.004805926 0.013402373 15 1 -0.000494505 -0.000310110 0.000662114 16 1 0.001555411 0.001069841 0.001511124 ------------------------------------------------------------------- Cartesian Forces: Max 0.017024660 RMS 0.005855524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008307199 RMS 0.003081028 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.20078 0.00583 0.01112 0.01669 0.01889 Eigenvalues --- 0.02141 0.03569 0.04883 0.05466 0.05655 Eigenvalues --- 0.05943 0.06137 0.06506 0.06934 0.07321 Eigenvalues --- 0.07774 0.07875 0.07884 0.07918 0.08695 Eigenvalues --- 0.08907 0.09221 0.13622 0.14156 0.15509 Eigenvalues --- 0.15573 0.18148 0.27304 0.34443 0.34445 Eigenvalues --- 0.34445 0.34446 0.34449 0.34451 0.34451 Eigenvalues --- 0.34469 0.34617 0.35607 0.38280 0.39693 Eigenvalues --- 0.40524 0.464751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.59937 0.00293 0.00391 -0.13223 0.00372 R6 R7 R8 R9 R10 1 0.00313 -0.13851 -0.02797 0.13384 0.00607 R11 R12 R13 R14 R15 1 0.00264 -0.02393 0.14105 0.00269 0.00648 R16 A1 A2 A3 A4 1 -0.56250 -0.02650 0.02107 -0.09183 0.00861 A5 A6 A7 A8 A9 1 0.00938 0.01770 0.03882 -0.03093 -0.10483 A10 A11 A12 A13 A14 1 0.00900 0.01027 0.01671 -0.03069 0.06924 A15 A16 A17 A18 A19 1 -0.03671 -0.02449 -0.02226 -0.00574 -0.03619 A20 A21 A22 A23 A24 1 0.06172 -0.02241 -0.02318 -0.02856 -0.00576 A25 A26 A27 A28 A29 1 0.10972 0.04764 -0.01944 0.12552 -0.02022 A30 D1 D2 D3 D4 1 0.04321 -0.00770 0.00072 0.00136 -0.00137 D5 D6 D7 D8 D9 1 0.00705 0.00769 -0.00202 0.00640 0.00704 D10 D11 D12 D13 D14 1 -0.08852 -0.08603 -0.00498 -0.00249 -0.11777 D15 D16 D17 D18 D19 1 -0.11529 0.09855 0.08825 0.11711 0.10681 D20 D21 D22 D23 D24 1 0.00383 -0.00648 -0.14457 0.01345 -0.14134 D25 D26 D27 D28 D29 1 0.01669 -0.01432 0.15595 -0.02262 0.14766 D30 D31 D32 D33 D34 1 -0.02460 -0.02136 -0.00047 -0.00752 -0.01015 D35 D36 D37 D38 D39 1 0.00844 0.00139 -0.00125 0.00725 0.00020 D40 D41 D42 1 -0.00243 0.03178 0.02348 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.64437 0.59937 0.00770 -0.20078 2 R2 -0.00436 0.00293 -0.00005 0.00583 3 R3 -0.00550 0.00391 -0.02209 0.01112 4 R4 -0.05100 -0.13223 -0.00025 0.01669 5 R5 -0.00551 0.00372 0.00098 0.01889 6 R6 -0.00435 0.00313 0.00445 0.02141 7 R7 -0.05346 -0.13851 0.00017 0.03569 8 R8 -0.00095 -0.02797 -0.00021 0.04883 9 R9 0.04687 0.13384 0.00118 0.05466 10 R10 0.00279 0.00607 -0.00077 0.05655 11 R11 0.00187 0.00264 -0.00869 0.05943 12 R12 -0.00096 -0.02393 0.00135 0.06137 13 R13 0.04444 0.14105 -0.00132 0.06506 14 R14 0.00187 0.00269 0.00356 0.06934 15 R15 0.00280 0.00648 0.00024 0.07321 16 R16 -0.53590 -0.56250 -0.00018 0.07774 17 A1 -0.01597 -0.02650 -0.00043 0.07875 18 A2 -0.03067 0.02107 -0.00028 0.07884 19 A3 -0.09452 -0.09183 0.00029 0.07918 20 A4 0.01786 0.00861 0.00088 0.08695 21 A5 0.00951 0.00938 0.00212 0.08907 22 A6 0.02409 0.01770 -0.00018 0.09221 23 A7 -0.01509 0.03882 -0.00210 0.13622 24 A8 -0.02218 -0.03093 0.00557 0.14156 25 A9 -0.10481 -0.10483 0.00011 0.15509 26 A10 0.01894 0.00900 0.00143 0.15573 27 A11 0.02221 0.01027 0.00022 0.18148 28 A12 0.01095 0.01671 0.00457 0.27304 29 A13 0.00790 -0.03069 -0.00066 0.34443 30 A14 0.00069 0.06924 -0.00011 0.34445 31 A15 -0.01028 -0.03671 -0.00002 0.34445 32 A16 -0.02691 -0.02449 -0.00043 0.34446 33 A17 -0.00844 -0.02226 -0.00007 0.34449 34 A18 -0.01507 -0.00574 -0.00003 0.34451 35 A19 0.01018 -0.03619 0.00000 0.34451 36 A20 -0.00419 0.06172 -0.00175 0.34469 37 A21 -0.00803 -0.02241 -0.00003 0.34617 38 A22 -0.00947 -0.02318 -0.00271 0.35607 39 A23 -0.02923 -0.02856 -0.00104 0.38280 40 A24 -0.01633 -0.00576 -0.00059 0.39693 41 A25 0.11236 0.10972 0.00114 0.40524 42 A26 0.03142 0.04764 -0.00976 0.46475 43 A27 -0.01095 -0.01944 0.000001000.00000 44 A28 0.13808 0.12552 0.000001000.00000 45 A29 -0.01991 -0.02022 0.000001000.00000 46 A30 0.02377 0.04321 0.000001000.00000 47 D1 -0.00764 -0.00770 0.000001000.00000 48 D2 0.00401 0.00072 0.000001000.00000 49 D3 -0.00009 0.00136 0.000001000.00000 50 D4 0.00149 -0.00137 0.000001000.00000 51 D5 0.01314 0.00705 0.000001000.00000 52 D6 0.00904 0.00769 0.000001000.00000 53 D7 -0.00304 -0.00202 0.000001000.00000 54 D8 0.00861 0.00640 0.000001000.00000 55 D9 0.00452 0.00704 0.000001000.00000 56 D10 -0.06825 -0.08852 0.000001000.00000 57 D11 -0.07751 -0.08603 0.000001000.00000 58 D12 0.00461 -0.00498 0.000001000.00000 59 D13 -0.00465 -0.00249 0.000001000.00000 60 D14 -0.15914 -0.11777 0.000001000.00000 61 D15 -0.16840 -0.11529 0.000001000.00000 62 D16 0.08014 0.09855 0.000001000.00000 63 D17 0.09056 0.08825 0.000001000.00000 64 D18 0.16003 0.11711 0.000001000.00000 65 D19 0.17046 0.10681 0.000001000.00000 66 D20 -0.00523 0.00383 0.000001000.00000 67 D21 0.00519 -0.00648 0.000001000.00000 68 D22 -0.13994 -0.14457 0.000001000.00000 69 D23 0.01388 0.01345 0.000001000.00000 70 D24 -0.14671 -0.14134 0.000001000.00000 71 D25 0.00711 0.01669 0.000001000.00000 72 D26 -0.02048 -0.01432 0.000001000.00000 73 D27 0.14481 0.15595 0.000001000.00000 74 D28 -0.01260 -0.02262 0.000001000.00000 75 D29 0.15269 0.14766 0.000001000.00000 76 D30 -0.03805 -0.02460 0.000001000.00000 77 D31 -0.04482 -0.02136 0.000001000.00000 78 D32 0.00128 -0.00047 0.000001000.00000 79 D33 0.01021 -0.00752 0.000001000.00000 80 D34 -0.00666 -0.01015 0.000001000.00000 81 D35 0.00518 0.00844 0.000001000.00000 82 D36 0.01411 0.00139 0.000001000.00000 83 D37 -0.00276 -0.00125 0.000001000.00000 84 D38 -0.00679 0.00725 0.000001000.00000 85 D39 0.00213 0.00020 0.000001000.00000 86 D40 -0.01473 -0.00243 0.000001000.00000 87 D41 0.03593 0.03178 0.000001000.00000 88 D42 0.04381 0.02348 0.000001000.00000 RFO step: Lambda0=2.949481548D-04 Lambda=-1.86791928D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.04107516 RMS(Int)= 0.00084480 Iteration 2 RMS(Cart)= 0.00126851 RMS(Int)= 0.00015800 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00015800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60214 -0.00229 0.00000 -0.14678 -0.14679 4.45535 R2 2.03150 -0.00085 0.00000 -0.00117 -0.00117 2.03033 R3 2.02844 -0.00084 0.00000 -0.00068 -0.00068 2.02775 R4 2.58862 -0.00452 0.00000 0.00372 0.00373 2.59235 R5 2.02832 -0.00082 0.00000 -0.00074 -0.00074 2.02758 R6 2.03153 -0.00087 0.00000 -0.00113 -0.00113 2.03041 R7 2.58935 -0.00459 0.00000 0.00329 0.00327 2.59263 R8 2.03652 -0.00190 0.00000 -0.00057 -0.00057 2.03595 R9 2.60686 -0.00192 0.00000 -0.00072 -0.00069 2.60617 R10 2.02781 -0.00073 0.00000 -0.00045 -0.00045 2.02737 R11 2.03105 -0.00078 0.00000 -0.00085 -0.00085 2.03020 R12 2.03623 -0.00176 0.00000 -0.00057 -0.00057 2.03566 R13 2.60597 -0.00108 0.00000 -0.00042 -0.00044 2.60552 R14 2.03101 -0.00076 0.00000 -0.00082 -0.00082 2.03019 R15 2.02794 -0.00073 0.00000 -0.00049 -0.00049 2.02745 R16 4.49304 -0.00800 0.00000 -0.10911 -0.10909 4.38394 A1 1.64874 -0.00567 0.00000 -0.03881 -0.03879 1.60994 A2 1.74469 -0.00004 0.00000 -0.00174 -0.00193 1.74277 A3 1.63714 0.00353 0.00000 0.04097 0.04097 1.67811 A4 2.02322 0.00068 0.00000 0.00057 0.00034 2.02356 A5 2.09285 0.00008 0.00000 -0.00145 -0.00101 2.09184 A6 2.10947 -0.00006 0.00000 -0.00002 -0.00023 2.10924 A7 1.75156 -0.00034 0.00000 -0.00669 -0.00684 1.74472 A8 1.63727 -0.00543 0.00000 -0.03524 -0.03525 1.60202 A9 1.64247 0.00361 0.00000 0.04163 0.04160 1.68407 A10 2.02331 0.00066 0.00000 0.00058 0.00029 2.02360 A11 2.11203 -0.00010 0.00000 0.00005 -0.00010 2.11193 A12 2.08972 0.00013 0.00000 -0.00130 -0.00085 2.08887 A13 2.05740 -0.00117 0.00000 0.00018 0.00003 2.05744 A14 2.14685 0.00152 0.00000 -0.00819 -0.00839 2.13846 A15 2.05199 -0.00110 0.00000 0.00097 0.00083 2.05282 A16 2.10714 -0.00053 0.00000 -0.00040 -0.00069 2.10645 A17 2.08722 -0.00001 0.00000 -0.00076 -0.00041 2.08681 A18 2.02712 0.00042 0.00000 -0.00122 -0.00131 2.02580 A19 2.06009 -0.00136 0.00000 0.00002 -0.00017 2.05992 A20 2.14348 0.00146 0.00000 -0.00743 -0.00752 2.13597 A21 2.05228 -0.00085 0.00000 0.00050 0.00031 2.05259 A22 2.08678 0.00004 0.00000 -0.00062 -0.00032 2.08646 A23 2.10773 -0.00050 0.00000 -0.00040 -0.00065 2.10708 A24 2.02504 0.00042 0.00000 -0.00092 -0.00099 2.02405 A25 1.65453 0.00492 0.00000 0.03640 0.03647 1.69100 A26 1.71794 0.00060 0.00000 0.00331 0.00314 1.72108 A27 1.66891 -0.00542 0.00000 -0.03494 -0.03496 1.63395 A28 1.66615 0.00424 0.00000 0.03149 0.03149 1.69764 A29 1.65829 -0.00507 0.00000 -0.03161 -0.03160 1.62670 A30 1.72155 0.00069 0.00000 0.00368 0.00357 1.72512 D1 -2.03974 0.00061 0.00000 0.00783 0.00753 -2.03221 D2 0.00637 -0.00007 0.00000 -0.00115 -0.00114 0.00523 D3 2.10435 -0.00017 0.00000 -0.00181 -0.00219 2.10217 D4 0.00782 -0.00004 0.00000 -0.00113 -0.00119 0.00663 D5 2.05394 -0.00072 0.00000 -0.01011 -0.00986 2.04407 D6 -2.13127 -0.00082 0.00000 -0.01077 -0.01091 -2.14218 D7 2.14156 0.00077 0.00000 0.00875 0.00893 2.15049 D8 -2.09551 0.00009 0.00000 -0.00023 0.00025 -2.09526 D9 0.00247 -0.00001 0.00000 -0.00089 -0.00079 0.00168 D10 -1.46295 -0.00463 0.00000 -0.03697 -0.03698 -1.49994 D11 1.42500 -0.00831 0.00000 -0.06931 -0.06928 1.35572 D12 3.12083 -0.00013 0.00000 -0.01578 -0.01580 3.10503 D13 -0.27440 -0.00380 0.00000 -0.04812 -0.04810 -0.32250 D14 0.35198 -0.00246 0.00000 -0.01312 -0.01309 0.33889 D15 -3.04325 -0.00613 0.00000 -0.04546 -0.04539 -3.08864 D16 1.47384 0.00439 0.00000 0.03307 0.03312 1.50696 D17 -1.41243 0.00797 0.00000 0.06468 0.06470 -1.34773 D18 -0.35320 0.00251 0.00000 0.01437 0.01435 -0.33885 D19 3.04371 0.00609 0.00000 0.04598 0.04593 3.08965 D20 -3.12057 0.00021 0.00000 0.01631 0.01633 -3.10425 D21 0.27634 0.00380 0.00000 0.04791 0.04791 0.32426 D22 3.05283 0.00402 0.00000 0.04555 0.04549 3.09832 D23 0.29554 0.00429 0.00000 0.05290 0.05292 0.34845 D24 -0.34167 0.00034 0.00000 0.01320 0.01317 -0.32850 D25 -3.09896 0.00062 0.00000 0.02055 0.02059 -3.07836 D26 -0.30374 -0.00415 0.00000 -0.05130 -0.05131 -0.35504 D27 -3.05486 -0.00415 0.00000 -0.04540 -0.04537 -3.10023 D28 3.09211 -0.00052 0.00000 -0.01977 -0.01979 3.07232 D29 0.34098 -0.00052 0.00000 -0.01387 -0.01385 0.32713 D30 -1.43666 0.00770 0.00000 0.07226 0.07224 -1.36442 D31 1.45203 0.00403 0.00000 0.03991 0.03992 1.49195 D32 0.00125 0.00001 0.00000 0.00034 0.00027 0.00152 D33 2.10251 -0.00010 0.00000 -0.00045 -0.00080 2.10171 D34 -2.13318 -0.00064 0.00000 -0.00759 -0.00786 -2.14105 D35 2.13163 0.00070 0.00000 0.00884 0.00906 2.14069 D36 -2.05030 0.00058 0.00000 0.00805 0.00800 -2.04230 D37 -0.00281 0.00005 0.00000 0.00092 0.00093 -0.00188 D38 -2.10028 0.00006 0.00000 0.00058 0.00089 -2.09939 D39 0.00098 -0.00006 0.00000 -0.00021 -0.00017 0.00080 D40 2.04847 -0.00059 0.00000 -0.00734 -0.00724 2.04123 D41 1.42287 -0.00755 0.00000 -0.06967 -0.06966 1.35321 D42 -1.46447 -0.00391 0.00000 -0.03814 -0.03814 -1.50261 Item Value Threshold Converged? Maximum Force 0.008307 0.000450 NO RMS Force 0.003081 0.000300 NO Maximum Displacement 0.111105 0.001800 NO RMS Displacement 0.041078 0.001200 NO Predicted change in Energy=-6.647471D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757652 0.126751 0.912362 2 6 0 -0.948322 -0.416901 -0.621489 3 1 0 1.518504 0.051148 0.157559 4 1 0 0.456280 1.122007 1.177042 5 1 0 -1.512825 0.495343 -0.602365 6 1 0 -0.241291 -0.515412 -1.424505 7 6 0 0.531990 -0.926081 1.762359 8 1 0 -0.214700 -0.803380 2.529260 9 6 0 0.958757 -2.207803 1.484798 10 1 0 0.801071 -3.001928 2.188699 11 1 0 1.743821 -2.361489 0.767683 12 6 0 -1.393804 -1.537493 0.032797 13 1 0 -2.128765 -1.411116 0.810149 14 6 0 -0.722528 -2.740573 -0.022283 15 1 0 -0.029737 -2.924513 -0.822526 16 1 0 -1.114710 -3.610124 0.468778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.357669 0.000000 3 H 1.074402 2.628919 0.000000 4 H 1.073039 2.752428 1.820550 0.000000 5 H 2.754147 1.072949 3.156541 2.726972 0.000000 6 H 2.621300 1.074446 2.433268 3.152110 1.820533 7 C 1.371813 2.851897 2.122161 2.131429 3.434186 8 H 2.103562 3.258034 3.059278 2.446594 3.630274 9 C 2.412109 3.358678 2.679130 3.381542 4.215681 10 H 3.379283 4.199987 3.736511 4.260184 5.037366 11 H 2.680447 3.599841 2.498767 3.736318 4.543596 12 C 2.858690 1.371958 3.319772 3.435847 2.133078 13 H 3.272138 2.105111 3.983297 3.637826 2.451360 14 C 3.359470 2.410286 3.584448 4.212777 3.381156 15 H 3.597226 2.678121 3.494592 4.539692 3.734091 16 H 4.203182 3.378318 4.520573 5.036140 4.261538 6 7 8 9 10 6 H 0.000000 7 C 3.304953 0.000000 8 H 3.964328 1.077376 0.000000 9 C 3.573282 1.379124 2.107204 0.000000 10 H 4.508272 2.136191 2.445687 1.072836 0.000000 11 H 3.486310 2.125631 3.060500 1.074336 1.821599 12 C 2.120535 2.659679 2.856840 2.844673 3.407339 13 H 3.059170 2.867330 2.643546 3.259241 3.607634 14 C 2.673790 2.837453 3.243606 2.319882 2.697795 15 H 2.492167 3.315252 3.970880 2.610467 3.124694 16 H 3.731571 3.404270 3.596306 2.701493 2.645420 11 12 13 14 15 11 H 0.000000 12 C 3.326217 0.000000 13 H 3.987723 1.077225 0.000000 14 C 2.617370 1.378784 2.106633 0.000000 15 H 2.447707 2.125107 3.059725 1.074329 0.000000 16 H 3.133629 2.136298 2.445501 1.072878 1.820631 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 -1.182255 -1.203756 -0.191490 2 6 0 1.175409 -1.206194 -0.195703 3 1 0 -1.226265 -1.246957 -1.264121 4 1 0 -1.365912 -2.127099 0.323409 5 1 0 1.361030 -2.132918 0.312181 6 1 0 1.206997 -1.243869 -1.269024 7 6 0 -1.326797 0.000211 0.449949 8 1 0 -1.311801 0.002158 1.527219 9 6 0 -1.159374 1.208243 -0.193953 10 1 0 -1.318216 2.132817 0.326537 11 1 0 -1.227326 1.251810 -1.265252 12 6 0 1.332876 -0.004282 0.446857 13 1 0 1.331740 -0.002283 1.524079 14 6 0 1.160504 1.204046 -0.194452 15 1 0 1.220378 1.248260 -1.266200 16 1 0 1.327199 2.128469 0.323932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4911074 3.5321500 2.3053714 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 226.2540022923 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) = -231.592900465 A.U. after 12 cycles Convg = 0.5052D-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 -0.008225831 -0.003594242 -0.001694583 2 6 0.003391765 -0.000132774 0.008094761 3 1 0.000128247 0.000417643 0.000850412 4 1 -0.002592160 -0.000840779 -0.001769678 5 1 0.001945533 0.000607855 0.002542879 6 1 -0.001067243 0.000245683 -0.000228239 7 6 0.014313102 0.003267186 0.002880341 8 1 0.005002473 0.001285828 0.002571265 9 6 -0.014400009 -0.002248693 -0.008373397 10 1 -0.000833579 0.000014008 -0.000790981 11 1 0.000272858 -0.000227846 0.001066129 12 6 -0.004309835 -0.002236128 -0.013544259 13 1 -0.003084256 -0.001052581 -0.004633705 14 6 0.009609877 0.004464572 0.012276514 15 1 -0.000941032 -0.000570462 -0.000061198 16 1 0.000790092 0.000600729 0.000813740 ------------------------------------------------------------------- Cartesian Forces: Max 0.014400009 RMS 0.005064286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006447925 RMS 0.002372701 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.19989 0.00580 0.01293 0.01608 0.01897 Eigenvalues --- 0.02159 0.03673 0.05012 0.05368 0.05709 Eigenvalues --- 0.06174 0.06291 0.06473 0.06724 0.07121 Eigenvalues --- 0.07831 0.07926 0.07947 0.08006 0.08913 Eigenvalues --- 0.08977 0.09080 0.13993 0.14322 0.15373 Eigenvalues --- 0.15462 0.18393 0.27303 0.34443 0.34445 Eigenvalues --- 0.34445 0.34446 0.34449 0.34451 0.34451 Eigenvalues --- 0.34471 0.34617 0.35619 0.38228 0.39669 Eigenvalues --- 0.40502 0.465261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.59064 0.00291 0.00389 -0.13139 0.00369 R6 R7 R8 R9 R10 1 0.00312 -0.13779 -0.02779 0.13400 0.00605 R11 R12 R13 R14 R15 1 0.00263 -0.02378 0.14108 0.00268 0.00646 R16 A1 A2 A3 A4 1 -0.57280 -0.02926 0.02097 -0.09074 0.00875 A5 A6 A7 A8 A9 1 0.00886 0.01898 0.03826 -0.03353 -0.10343 A10 A11 A12 A13 A14 1 0.00935 0.01114 0.01638 -0.03041 0.06826 A15 A16 A17 A18 A19 1 -0.03630 -0.02566 -0.02156 -0.00572 -0.03569 A20 A21 A22 A23 A24 1 0.06079 -0.02215 -0.02232 -0.02967 -0.00579 A25 A26 A27 A28 A29 1 0.10827 0.04901 -0.02104 0.12360 -0.02153 A30 D1 D2 D3 D4 1 0.04471 -0.00652 0.00064 0.00162 -0.00108 D5 D6 D7 D8 D9 1 0.00609 0.00706 -0.00131 0.00585 0.00683 D10 D11 D12 D13 D14 1 -0.09009 -0.09049 -0.00406 -0.00446 -0.11865 D15 D16 D17 D18 D19 1 -0.11905 0.09978 0.09217 0.11850 0.11089 D20 D21 D22 D23 D24 1 0.00313 -0.00449 -0.13981 0.01631 -0.13935 D25 D26 D27 D28 D29 1 0.01676 -0.01710 0.15123 -0.02250 0.14582 D30 D31 D32 D33 D34 1 -0.01867 -0.01821 -0.00060 -0.00996 -0.01391 D35 D36 D37 D38 D39 1 0.01230 0.00293 -0.00102 0.00947 0.00011 D40 D41 D42 1 -0.00385 0.02604 0.02063 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.63856 0.59064 0.00633 -0.19989 2 R2 -0.00450 0.00291 -0.00003 0.00580 3 R3 -0.00563 0.00389 -0.01730 0.01293 4 R4 -0.05102 -0.13139 -0.00021 0.01608 5 R5 -0.00564 0.00369 0.00090 0.01897 6 R6 -0.00449 0.00312 0.00353 0.02159 7 R7 -0.05356 -0.13779 0.00013 0.03673 8 R8 -0.00105 -0.02779 -0.00013 0.05012 9 R9 0.04657 0.13400 0.00022 0.05368 10 R10 0.00268 0.00605 -0.00010 0.05709 11 R11 0.00175 0.00263 0.00149 0.06174 12 R12 -0.00106 -0.02378 -0.00589 0.06291 13 R13 0.04415 0.14108 -0.00104 0.06473 14 R14 0.00175 0.00268 0.00336 0.06724 15 R15 0.00268 0.00646 -0.00021 0.07121 16 R16 -0.54156 -0.57280 0.00003 0.07831 17 A1 -0.01827 -0.02926 0.00083 0.07926 18 A2 -0.03120 0.02097 -0.00064 0.07947 19 A3 -0.09217 -0.09074 -0.00012 0.08006 20 A4 0.01718 0.00875 -0.00040 0.08913 21 A5 0.00892 0.00886 -0.00011 0.08977 22 A6 0.02596 0.01898 0.00163 0.09080 23 A7 -0.01593 0.03826 -0.00329 0.13993 24 A8 -0.02416 -0.03353 -0.00256 0.14322 25 A9 -0.10242 -0.10343 0.00003 0.15373 26 A10 0.01844 0.00935 0.00124 0.15462 27 A11 0.02369 0.01114 0.00035 0.18393 28 A12 0.01050 0.01638 0.00348 0.27303 29 A13 0.00743 -0.03041 -0.00037 0.34443 30 A14 0.00039 0.06826 -0.00007 0.34445 31 A15 -0.01021 -0.03630 -0.00001 0.34445 32 A16 -0.02926 -0.02566 -0.00030 0.34446 33 A17 -0.00739 -0.02156 -0.00001 0.34449 34 A18 -0.01477 -0.00572 0.00000 0.34451 35 A19 0.00989 -0.03569 0.00000 0.34451 36 A20 -0.00488 0.06079 -0.00101 0.34471 37 A21 -0.00779 -0.02215 -0.00001 0.34617 38 A22 -0.00814 -0.02232 -0.00208 0.35619 39 A23 -0.03151 -0.02967 -0.00083 0.38228 40 A24 -0.01623 -0.00579 -0.00043 0.39669 41 A25 0.11423 0.10827 0.00080 0.40502 42 A26 0.03143 0.04901 -0.00715 0.46526 43 A27 -0.01309 -0.02104 0.000001000.00000 44 A28 0.13949 0.12360 0.000001000.00000 45 A29 -0.02185 -0.02153 0.000001000.00000 46 A30 0.02390 0.04471 0.000001000.00000 47 D1 -0.00782 -0.00652 0.000001000.00000 48 D2 0.00394 0.00064 0.000001000.00000 49 D3 0.00048 0.00162 0.000001000.00000 50 D4 0.00173 -0.00108 0.000001000.00000 51 D5 0.01349 0.00609 0.000001000.00000 52 D6 0.01003 0.00706 0.000001000.00000 53 D7 -0.00415 -0.00131 0.000001000.00000 54 D8 0.00761 0.00585 0.000001000.00000 55 D9 0.00415 0.00683 0.000001000.00000 56 D10 -0.06984 -0.09009 0.000001000.00000 57 D11 -0.08111 -0.09049 0.000001000.00000 58 D12 0.00422 -0.00406 0.000001000.00000 59 D13 -0.00706 -0.00446 0.000001000.00000 60 D14 -0.15984 -0.11865 0.000001000.00000 61 D15 -0.17112 -0.11905 0.000001000.00000 62 D16 0.08132 0.09978 0.000001000.00000 63 D17 0.09371 0.09217 0.000001000.00000 64 D18 0.16088 0.11850 0.000001000.00000 65 D19 0.17328 0.11089 0.000001000.00000 66 D20 -0.00485 0.00313 0.000001000.00000 67 D21 0.00754 -0.00449 0.000001000.00000 68 D22 -0.13684 -0.13981 0.000001000.00000 69 D23 0.01678 0.01631 0.000001000.00000 70 D24 -0.14537 -0.13935 0.000001000.00000 71 D25 0.00825 0.01676 0.000001000.00000 72 D26 -0.02332 -0.01710 0.000001000.00000 73 D27 0.14177 0.15123 0.000001000.00000 74 D28 -0.01372 -0.02250 0.000001000.00000 75 D29 0.15137 0.14582 0.000001000.00000 76 D30 -0.03387 -0.01867 0.000001000.00000 77 D31 -0.04240 -0.01821 0.000001000.00000 78 D32 0.00134 -0.00060 0.000001000.00000 79 D33 0.00856 -0.00996 0.000001000.00000 80 D34 -0.00907 -0.01391 0.000001000.00000 81 D35 0.00781 0.01230 0.000001000.00000 82 D36 0.01503 0.00293 0.000001000.00000 83 D37 -0.00260 -0.00102 0.000001000.00000 84 D38 -0.00528 0.00947 0.000001000.00000 85 D39 0.00194 0.00011 0.000001000.00000 86 D40 -0.01568 -0.00385 0.000001000.00000 87 D41 0.03175 0.02604 0.000001000.00000 88 D42 0.04135 0.02063 0.000001000.00000 RFO step: Lambda0=2.005640853D-04 Lambda=-1.29311009D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.438 Iteration 1 RMS(Cart)= 0.03714589 RMS(Int)= 0.00079399 Iteration 2 RMS(Cart)= 0.00120540 RMS(Int)= 0.00013795 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00013795 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.45535 -0.00204 0.00000 -0.14796 -0.14799 4.30736 R2 2.03033 -0.00054 0.00000 -0.00089 -0.00089 2.02944 R3 2.02775 -0.00049 0.00000 -0.00031 -0.00031 2.02744 R4 2.59235 -0.00335 0.00000 0.00443 0.00444 2.59679 R5 2.02758 -0.00046 0.00000 -0.00030 -0.00030 2.02728 R6 2.03041 -0.00055 0.00000 -0.00086 -0.00086 2.02954 R7 2.59263 -0.00331 0.00000 0.00431 0.00429 2.59692 R8 2.03595 -0.00149 0.00000 -0.00047 -0.00047 2.03547 R9 2.60617 -0.00139 0.00000 -0.00183 -0.00180 2.60436 R10 2.02737 -0.00041 0.00000 -0.00006 -0.00006 2.02730 R11 2.03020 -0.00048 0.00000 -0.00054 -0.00054 2.02966 R12 2.03566 -0.00136 0.00000 -0.00043 -0.00043 2.03523 R13 2.60552 -0.00073 0.00000 -0.00145 -0.00147 2.60406 R14 2.03019 -0.00046 0.00000 -0.00051 -0.00051 2.02968 R15 2.02745 -0.00040 0.00000 -0.00009 -0.00009 2.02736 R16 4.38394 -0.00641 0.00000 -0.10364 -0.10362 4.28033 A1 1.60994 -0.00374 0.00000 -0.02643 -0.02635 1.58359 A2 1.74277 0.00024 0.00000 0.00263 0.00251 1.74528 A3 1.67811 0.00284 0.00000 0.04202 0.04194 1.72005 A4 2.02356 0.00036 0.00000 -0.00187 -0.00196 2.02159 A5 2.09184 -0.00006 0.00000 -0.00373 -0.00349 2.08835 A6 2.10924 -0.00013 0.00000 -0.00181 -0.00219 2.10706 A7 1.74472 0.00023 0.00000 -0.00033 -0.00038 1.74434 A8 1.60202 -0.00351 0.00000 -0.02283 -0.02277 1.57925 A9 1.68407 0.00263 0.00000 0.04076 0.04064 1.72471 A10 2.02360 0.00031 0.00000 -0.00193 -0.00205 2.02155 A11 2.11193 -0.00020 0.00000 -0.00207 -0.00239 2.10955 A12 2.08887 0.00006 0.00000 -0.00318 -0.00296 2.08591 A13 2.05744 -0.00098 0.00000 -0.00036 -0.00048 2.05696 A14 2.13846 0.00115 0.00000 -0.00895 -0.00916 2.12930 A15 2.05282 -0.00083 0.00000 0.00160 0.00147 2.05428 A16 2.10645 -0.00051 0.00000 -0.00139 -0.00180 2.10465 A17 2.08681 -0.00002 0.00000 -0.00184 -0.00162 2.08519 A18 2.02580 0.00016 0.00000 -0.00339 -0.00339 2.02242 A19 2.05992 -0.00115 0.00000 -0.00067 -0.00083 2.05909 A20 2.13597 0.00110 0.00000 -0.00814 -0.00824 2.12773 A21 2.05259 -0.00060 0.00000 0.00128 0.00110 2.05368 A22 2.08646 -0.00004 0.00000 -0.00169 -0.00147 2.08498 A23 2.10708 -0.00048 0.00000 -0.00157 -0.00193 2.10515 A24 2.02405 0.00019 0.00000 -0.00298 -0.00299 2.02106 A25 1.69100 0.00363 0.00000 0.03463 0.03460 1.72560 A26 1.72108 0.00090 0.00000 0.00859 0.00845 1.72953 A27 1.63395 -0.00373 0.00000 -0.02751 -0.02746 1.60649 A28 1.69764 0.00333 0.00000 0.03124 0.03116 1.72880 A29 1.62670 -0.00349 0.00000 -0.02457 -0.02451 1.60218 A30 1.72512 0.00081 0.00000 0.00794 0.00786 1.73298 D1 -2.03221 0.00034 0.00000 0.00575 0.00570 -2.02651 D2 0.00523 -0.00006 0.00000 -0.00111 -0.00113 0.00411 D3 2.10217 -0.00025 0.00000 -0.00358 -0.00383 2.09834 D4 0.00663 -0.00006 0.00000 -0.00148 -0.00151 0.00512 D5 2.04407 -0.00046 0.00000 -0.00834 -0.00834 2.03574 D6 -2.14218 -0.00066 0.00000 -0.01081 -0.01104 -2.15322 D7 2.15049 0.00064 0.00000 0.00887 0.00916 2.15965 D8 -2.09526 0.00025 0.00000 0.00201 0.00233 -2.09292 D9 0.00168 0.00005 0.00000 -0.00046 -0.00037 0.00131 D10 -1.49994 -0.00363 0.00000 -0.03681 -0.03686 -1.53679 D11 1.35572 -0.00645 0.00000 -0.06772 -0.06773 1.28799 D12 3.10503 -0.00094 0.00000 -0.03011 -0.03010 3.07493 D13 -0.32250 -0.00376 0.00000 -0.06102 -0.06098 -0.38348 D14 0.33889 -0.00154 0.00000 -0.00689 -0.00690 0.33198 D15 -3.08864 -0.00436 0.00000 -0.03780 -0.03778 -3.12642 D16 1.50696 0.00353 0.00000 0.03358 0.03364 1.54060 D17 -1.34773 0.00626 0.00000 0.06374 0.06379 -1.28394 D18 -0.33885 0.00158 0.00000 0.00781 0.00784 -0.33101 D19 3.08965 0.00431 0.00000 0.03797 0.03799 3.12763 D20 -3.10425 0.00099 0.00000 0.03029 0.03027 -3.07397 D21 0.32426 0.00373 0.00000 0.06045 0.06042 0.38467 D22 3.09832 0.00281 0.00000 0.03985 0.03983 3.13815 D23 0.34845 0.00386 0.00000 0.05995 0.05994 0.40840 D24 -0.32850 -0.00002 0.00000 0.00871 0.00870 -0.31980 D25 -3.07836 0.00102 0.00000 0.02882 0.02882 -3.04955 D26 -0.35504 -0.00375 0.00000 -0.05797 -0.05797 -0.41302 D27 -3.10023 -0.00287 0.00000 -0.03927 -0.03929 -3.13952 D28 3.07232 -0.00094 0.00000 -0.02764 -0.02762 3.04469 D29 0.32713 -0.00006 0.00000 -0.00893 -0.00894 0.31819 D30 -1.36442 0.00608 0.00000 0.07200 0.07198 -1.29244 D31 1.49195 0.00325 0.00000 0.04087 0.04085 1.53280 D32 0.00152 0.00002 0.00000 0.00021 0.00013 0.00164 D33 2.10171 -0.00018 0.00000 -0.00159 -0.00189 2.09983 D34 -2.14105 -0.00057 0.00000 -0.00850 -0.00884 -2.14989 D35 2.14069 0.00064 0.00000 0.00971 0.01000 2.15068 D36 -2.04230 0.00044 0.00000 0.00792 0.00798 -2.03432 D37 -0.00188 0.00004 0.00000 0.00101 0.00103 -0.00085 D38 -2.09939 0.00018 0.00000 0.00196 0.00219 -2.09720 D39 0.00080 -0.00002 0.00000 0.00016 0.00018 0.00098 D40 2.04123 -0.00042 0.00000 -0.00675 -0.00678 2.03445 D41 1.35321 -0.00587 0.00000 -0.06860 -0.06860 1.28461 D42 -1.50261 -0.00306 0.00000 -0.03826 -0.03825 -1.54086 Item Value Threshold Converged? Maximum Force 0.006448 0.000450 NO RMS Force 0.002373 0.000300 NO Maximum Displacement 0.107075 0.001800 NO RMS Displacement 0.037126 0.001200 NO Predicted change in Energy=-4.933845D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726620 0.116401 0.890235 2 6 0 -0.921805 -0.409728 -0.593460 3 1 0 1.467378 0.036051 0.116834 4 1 0 0.430314 1.113799 1.151883 5 1 0 -1.483786 0.503948 -0.577657 6 1 0 -0.196967 -0.499633 -1.380847 7 6 0 0.547989 -0.922991 1.771188 8 1 0 -0.158038 -0.787227 2.573245 9 6 0 0.934890 -2.210843 1.469368 10 1 0 0.787444 -3.004834 2.175586 11 1 0 1.700184 -2.374007 0.733650 12 6 0 -1.401506 -1.543206 0.017783 13 1 0 -2.173715 -1.428832 0.759765 14 6 0 -0.705318 -2.732236 -0.003154 15 1 0 0.007993 -2.913017 -0.785529 16 1 0 -1.100284 -3.605208 0.479429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.279357 0.000000 3 H 1.073931 2.532081 0.000000 4 H 1.072874 2.682458 1.818893 0.000000 5 H 2.681566 1.072789 3.067673 2.650850 0.000000 6 H 2.527908 1.073989 2.302183 3.067794 1.818844 7 C 1.374163 2.831129 2.121774 2.132112 3.417797 8 H 2.105157 3.279309 3.058386 2.445471 3.654165 9 C 2.407247 3.308563 2.676084 3.377667 4.172576 10 H 3.376084 4.162178 3.734669 4.258950 5.005036 11 H 2.678522 3.534748 2.498608 3.735275 4.487741 12 C 2.836263 1.374229 3.276333 3.420734 2.133579 13 H 3.288877 2.106435 3.977034 3.660559 2.449558 14 C 3.311091 2.406111 3.521139 4.173218 3.377714 15 H 3.535815 2.677288 3.411900 4.488559 3.734202 16 H 4.166140 3.375506 4.470250 5.006391 4.260243 6 7 8 9 10 6 H 0.000000 7 C 3.266422 0.000000 8 H 3.964728 1.077127 0.000000 9 C 3.511846 1.378169 2.107064 0.000000 10 H 4.460192 2.134233 2.443328 1.072803 0.000000 11 H 3.403462 2.123555 3.058590 1.074048 1.819400 12 C 2.120407 2.694369 2.940766 2.830474 3.403523 13 H 3.058294 2.947291 2.786274 3.283063 3.640988 14 C 2.672260 2.827090 3.274203 2.265051 2.655100 15 H 2.494160 3.284601 3.978432 2.537075 3.063360 16 H 3.731113 3.402901 3.634957 2.658227 2.607857 11 12 13 14 15 11 H 0.000000 12 C 3.289860 0.000000 13 H 3.987623 1.076998 0.000000 14 C 2.541191 1.378008 2.106442 0.000000 15 H 2.337081 2.123295 3.057874 1.074061 0.000000 16 H 3.069709 2.134410 2.442838 1.072830 1.818661 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 1.146783 -1.198306 0.188913 2 6 0 -1.132552 -1.207837 0.191647 3 1 0 1.161999 -1.243495 1.261785 4 1 0 1.336290 -2.123246 -0.320628 5 1 0 -1.314512 -2.137006 -0.312745 6 1 0 -1.140176 -1.248717 1.264831 7 6 0 1.345328 0.005289 -0.443752 8 1 0 1.386850 0.007270 -1.520076 9 6 0 1.127131 1.208860 0.191194 10 1 0 1.292433 2.135477 -0.323552 11 1 0 1.165123 1.255111 1.263573 12 6 0 -1.349010 -0.007605 -0.441673 13 1 0 -1.399392 -0.005875 -1.517491 14 6 0 -1.137895 1.198268 0.190945 15 1 0 -1.171937 1.245240 1.263438 16 1 0 -1.315395 2.123225 -0.322780 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5119100 3.6161444 2.3409392 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 227.3499883439 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) = -231.597692332 A.U. after 14 cycles Convg = 0.5135D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007938126 -0.002322601 -0.002526285 2 6 0.003718365 0.001303680 0.007407804 3 1 0.001248713 0.000820790 0.001547940 4 1 -0.001435864 -0.000377639 -0.000917821 5 1 0.000883773 0.000336576 0.001358001 6 1 -0.001857614 -0.000002622 -0.001255054 7 6 0.010852240 0.001678687 0.001558281 8 1 0.004096731 0.000999613 0.001862543 9 6 -0.011112271 -0.001921709 -0.005599491 10 1 -0.000305606 -0.000040058 -0.000331471 11 1 0.000813563 -0.000114126 0.001319426 12 6 -0.002503496 -0.002309745 -0.010140201 13 1 -0.002279758 -0.000804313 -0.003800885 14 6 0.006707435 0.003248957 0.009681710 15 1 -0.001232168 -0.000726012 -0.000543127 16 1 0.000344085 0.000230520 0.000378632 ------------------------------------------------------------------- Cartesian Forces: Max 0.011112271 RMS 0.003959968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004475928 RMS 0.001641279 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.19963 0.00578 0.01414 0.01542 0.01909 Eigenvalues --- 0.02191 0.03783 0.05092 0.05233 0.05845 Eigenvalues --- 0.06224 0.06389 0.06451 0.06776 0.06905 Eigenvalues --- 0.07878 0.07999 0.08018 0.08099 0.08783 Eigenvalues --- 0.09161 0.09290 0.14129 0.14756 0.15227 Eigenvalues --- 0.15348 0.18638 0.27330 0.34444 0.34445 Eigenvalues --- 0.34445 0.34446 0.34450 0.34451 0.34451 Eigenvalues --- 0.34473 0.34617 0.35648 0.38183 0.39650 Eigenvalues --- 0.40479 0.465401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.58835 0.00292 0.00387 -0.13122 0.00367 R6 R7 R8 R9 R10 1 0.00313 -0.13758 -0.02770 0.13367 0.00604 R11 R12 R13 R14 R15 1 0.00266 -0.02369 0.14077 0.00271 0.00645 R16 A1 A2 A3 A4 1 -0.57721 -0.03006 0.02120 -0.09118 0.00922 A5 A6 A7 A8 A9 1 0.00922 0.02076 0.03836 -0.03425 -0.10374 A10 A11 A12 A13 A14 1 0.00993 0.01257 0.01696 -0.03008 0.06709 A15 A16 A17 A18 A19 1 -0.03558 -0.02746 -0.02155 -0.00622 -0.03518 A20 A21 A22 A23 A24 1 0.05976 -0.02158 -0.02226 -0.03150 -0.00636 A25 A26 A27 A28 A29 1 0.10539 0.05061 -0.02097 0.12079 -0.02136 A30 D1 D2 D3 D4 1 0.04629 -0.00630 0.00067 0.00132 -0.00084 D5 D6 D7 D8 D9 1 0.00613 0.00678 -0.00092 0.00606 0.00671 D10 D11 D12 D13 D14 1 -0.09009 -0.09210 -0.00330 -0.00531 -0.11825 D15 D16 D17 D18 D19 1 -0.12026 0.09961 0.09339 0.11852 0.11230 D20 D21 D22 D23 D24 1 0.00259 -0.00363 -0.13701 0.01728 -0.13810 D25 D26 D27 D28 D29 1 0.01619 -0.01804 0.14855 -0.02183 0.14476 D30 D31 D32 D33 D34 1 -0.01538 -0.01648 -0.00073 -0.01219 -0.01752 D35 D36 D37 D38 D39 1 0.01593 0.00447 -0.00086 0.01154 0.00008 D40 D41 D42 1 -0.00525 0.02299 0.01920 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.63197 0.58835 0.00409 -0.19963 2 R2 -0.00463 0.00292 -0.00004 0.00578 3 R3 -0.00575 0.00387 -0.01220 0.01414 4 R4 -0.05100 -0.13122 -0.00035 0.01542 5 R5 -0.00576 0.00367 0.00081 0.01909 6 R6 -0.00463 0.00313 0.00300 0.02191 7 R7 -0.05353 -0.13758 0.00008 0.03783 8 R8 -0.00114 -0.02770 -0.00008 0.05092 9 R9 0.04617 0.13367 -0.00001 0.05233 10 R10 0.00258 0.00604 -0.00003 0.05845 11 R11 0.00163 0.00266 0.00034 0.06224 12 R12 -0.00115 -0.02369 -0.00087 0.06389 13 R13 0.04381 0.14077 -0.00119 0.06451 14 R14 0.00163 0.00271 -0.00365 0.06776 15 R15 0.00258 0.00645 -0.00046 0.06905 16 R16 -0.54764 -0.57721 -0.00010 0.07878 17 A1 -0.02034 -0.03006 0.00101 0.07999 18 A2 -0.03162 0.02120 -0.00052 0.08018 19 A3 -0.08990 -0.09118 0.00004 0.08099 20 A4 0.01720 0.00922 -0.00004 0.08783 21 A5 0.00957 0.00922 0.00007 0.09161 22 A6 0.02859 0.02076 0.00133 0.09290 23 A7 -0.01672 0.03836 0.00260 0.14129 24 A8 -0.02589 -0.03425 -0.00057 0.14756 25 A9 -0.10007 -0.10374 0.00003 0.15227 26 A10 0.01859 0.00993 0.00098 0.15348 27 A11 0.02596 0.01257 0.00034 0.18638 28 A12 0.01132 0.01696 0.00349 0.27330 29 A13 0.00688 -0.03008 -0.00025 0.34444 30 A14 -0.00008 0.06709 -0.00005 0.34445 31 A15 -0.01003 -0.03558 -0.00001 0.34445 32 A16 -0.03229 -0.02746 -0.00025 0.34446 33 A17 -0.00705 -0.02155 0.00001 0.34450 34 A18 -0.01497 -0.00622 0.00002 0.34451 35 A19 0.00943 -0.03518 0.00000 0.34451 36 A20 -0.00559 0.05976 -0.00042 0.34473 37 A21 -0.00750 -0.02158 -0.00001 0.34617 38 A22 -0.00767 -0.02226 -0.00210 0.35648 39 A23 -0.03456 -0.03150 -0.00062 0.38183 40 A24 -0.01655 -0.00636 0.00012 0.39650 41 A25 0.11622 0.10539 0.00022 0.40479 42 A26 0.03174 0.05061 -0.00416 0.46540 43 A27 -0.01503 -0.02097 0.000001000.00000 44 A28 0.14119 0.12079 0.000001000.00000 45 A29 -0.02360 -0.02136 0.000001000.00000 46 A30 0.02425 0.04629 0.000001000.00000 47 D1 -0.00829 -0.00630 0.000001000.00000 48 D2 0.00388 0.00067 0.000001000.00000 49 D3 0.00069 0.00132 0.000001000.00000 50 D4 0.00191 -0.00084 0.000001000.00000 51 D5 0.01409 0.00613 0.000001000.00000 52 D6 0.01089 0.00678 0.000001000.00000 53 D7 -0.00515 -0.00092 0.000001000.00000 54 D8 0.00703 0.00606 0.000001000.00000 55 D9 0.00383 0.00671 0.000001000.00000 56 D10 -0.07153 -0.09009 0.000001000.00000 57 D11 -0.08493 -0.09210 0.000001000.00000 58 D12 0.00308 -0.00330 0.000001000.00000 59 D13 -0.01033 -0.00531 0.000001000.00000 60 D14 -0.16018 -0.11825 0.000001000.00000 61 D15 -0.17358 -0.12026 0.000001000.00000 62 D16 0.08261 0.09961 0.000001000.00000 63 D17 0.09704 0.09339 0.000001000.00000 64 D18 0.16135 0.11852 0.000001000.00000 65 D19 0.17579 0.11230 0.000001000.00000 66 D20 -0.00369 0.00259 0.000001000.00000 67 D21 0.01074 -0.00363 0.000001000.00000 68 D22 -0.13350 -0.13701 0.000001000.00000 69 D23 0.02023 0.01728 0.000001000.00000 70 D24 -0.14397 -0.13810 0.000001000.00000 71 D25 0.00976 0.01619 0.000001000.00000 72 D26 -0.02668 -0.01804 0.000001000.00000 73 D27 0.13854 0.14855 0.000001000.00000 74 D28 -0.01522 -0.02183 0.000001000.00000 75 D29 0.15000 0.14476 0.000001000.00000 76 D30 -0.02914 -0.01538 0.000001000.00000 77 D31 -0.03961 -0.01648 0.000001000.00000 78 D32 0.00138 -0.00073 0.000001000.00000 79 D33 0.00700 -0.01219 0.000001000.00000 80 D34 -0.01174 -0.01752 0.000001000.00000 81 D35 0.01063 0.01593 0.000001000.00000 82 D36 0.01625 0.00447 0.000001000.00000 83 D37 -0.00248 -0.00086 0.000001000.00000 84 D38 -0.00378 0.01154 0.000001000.00000 85 D39 0.00184 0.00008 0.000001000.00000 86 D40 -0.01690 -0.00525 0.000001000.00000 87 D41 0.02715 0.02299 0.000001000.00000 88 D42 0.03861 0.01920 0.000001000.00000 RFO step: Lambda0=8.378508317D-05 Lambda=-7.58057795D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.521 Iteration 1 RMS(Cart)= 0.03128365 RMS(Int)= 0.00070122 Iteration 2 RMS(Cart)= 0.00106781 RMS(Int)= 0.00015568 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00015568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30736 -0.00124 0.00000 -0.13841 -0.13846 4.16890 R2 2.02944 -0.00031 0.00000 -0.00063 -0.00063 2.02881 R3 2.02744 -0.00018 0.00000 0.00030 0.00030 2.02774 R4 2.59679 -0.00133 0.00000 0.00785 0.00786 2.60465 R5 2.02728 -0.00016 0.00000 0.00033 0.00033 2.02761 R6 2.02954 -0.00033 0.00000 -0.00063 -0.00063 2.02891 R7 2.59692 -0.00133 0.00000 0.00756 0.00753 2.60445 R8 2.03547 -0.00117 0.00000 -0.00050 -0.00050 2.03497 R9 2.60436 -0.00061 0.00000 -0.00029 -0.00026 2.60410 R10 2.02730 -0.00015 0.00000 0.00047 0.00047 2.02778 R11 2.02966 -0.00031 0.00000 -0.00040 -0.00040 2.02926 R12 2.03523 -0.00107 0.00000 -0.00044 -0.00044 2.03479 R13 2.60406 -0.00019 0.00000 -0.00024 -0.00025 2.60381 R14 2.02968 -0.00030 0.00000 -0.00038 -0.00038 2.02930 R15 2.02736 -0.00014 0.00000 0.00045 0.00045 2.02780 R16 4.28033 -0.00380 0.00000 -0.09620 -0.09615 4.18417 A1 1.58359 -0.00168 0.00000 -0.00751 -0.00736 1.57623 A2 1.74528 0.00041 0.00000 0.00626 0.00629 1.75156 A3 1.72005 0.00194 0.00000 0.03974 0.03952 1.75957 A4 2.02159 0.00007 0.00000 -0.00542 -0.00559 2.01601 A5 2.08835 -0.00022 0.00000 -0.00644 -0.00665 2.08170 A6 2.10706 -0.00015 0.00000 -0.00372 -0.00425 2.10280 A7 1.74434 0.00056 0.00000 0.00521 0.00531 1.74965 A8 1.57925 -0.00153 0.00000 -0.00436 -0.00422 1.57503 A9 1.72471 0.00166 0.00000 0.03739 0.03713 1.76184 A10 2.02155 0.00004 0.00000 -0.00534 -0.00551 2.01604 A11 2.10955 -0.00024 0.00000 -0.00446 -0.00495 2.10460 A12 2.08591 -0.00010 0.00000 -0.00560 -0.00581 2.08010 A13 2.05696 -0.00093 0.00000 -0.00153 -0.00158 2.05538 A14 2.12930 0.00129 0.00000 -0.00668 -0.00692 2.12238 A15 2.05428 -0.00086 0.00000 0.00069 0.00061 2.05490 A16 2.10465 -0.00040 0.00000 -0.00206 -0.00253 2.10212 A17 2.08519 -0.00006 0.00000 -0.00335 -0.00330 2.08189 A18 2.02242 -0.00003 0.00000 -0.00598 -0.00600 2.01641 A19 2.05909 -0.00109 0.00000 -0.00206 -0.00216 2.05694 A20 2.12773 0.00126 0.00000 -0.00586 -0.00599 2.12174 A21 2.05368 -0.00066 0.00000 0.00058 0.00045 2.05414 A22 2.08498 -0.00011 0.00000 -0.00307 -0.00301 2.08197 A23 2.10515 -0.00038 0.00000 -0.00249 -0.00294 2.10222 A24 2.02106 0.00002 0.00000 -0.00549 -0.00552 2.01554 A25 1.72560 0.00226 0.00000 0.03184 0.03167 1.75727 A26 1.72953 0.00092 0.00000 0.01237 0.01229 1.74182 A27 1.60649 -0.00208 0.00000 -0.01742 -0.01730 1.58919 A28 1.72880 0.00222 0.00000 0.02967 0.02946 1.75826 A29 1.60218 -0.00194 0.00000 -0.01494 -0.01483 1.58735 A30 1.73298 0.00076 0.00000 0.01116 0.01114 1.74412 D1 -2.02651 0.00017 0.00000 0.00457 0.00471 -2.02179 D2 0.00411 -0.00004 0.00000 -0.00125 -0.00126 0.00285 D3 2.09834 -0.00027 0.00000 -0.00403 -0.00406 2.09428 D4 0.00512 -0.00006 0.00000 -0.00185 -0.00187 0.00325 D5 2.03574 -0.00028 0.00000 -0.00767 -0.00785 2.02789 D6 -2.15322 -0.00050 0.00000 -0.01045 -0.01065 -2.16387 D7 2.15965 0.00050 0.00000 0.00841 0.00867 2.16832 D8 -2.09292 0.00029 0.00000 0.00260 0.00270 -2.09022 D9 0.00131 0.00007 0.00000 -0.00018 -0.00011 0.00120 D10 -1.53679 -0.00252 0.00000 -0.03711 -0.03720 -1.57400 D11 1.28799 -0.00448 0.00000 -0.06410 -0.06420 1.22379 D12 3.07493 -0.00164 0.00000 -0.05032 -0.05022 3.02471 D13 -0.38348 -0.00360 0.00000 -0.07731 -0.07721 -0.46069 D14 0.33198 -0.00078 0.00000 -0.00424 -0.00433 0.32765 D15 -3.12642 -0.00274 0.00000 -0.03123 -0.03133 3.12543 D16 1.54060 0.00251 0.00000 0.03432 0.03441 1.57501 D17 -1.28394 0.00439 0.00000 0.06068 0.06079 -1.22315 D18 -0.33101 0.00079 0.00000 0.00433 0.00445 -0.32657 D19 3.12763 0.00267 0.00000 0.03069 0.03083 -3.12473 D20 -3.07397 0.00167 0.00000 0.04989 0.04978 -3.02419 D21 0.38467 0.00356 0.00000 0.07624 0.07616 0.46083 D22 3.13815 0.00183 0.00000 0.03327 0.03332 -3.11172 D23 0.40840 0.00319 0.00000 0.06617 0.06614 0.47453 D24 -0.31980 -0.00013 0.00000 0.00593 0.00595 -0.31384 D25 -3.04955 0.00122 0.00000 0.03884 0.03877 -3.01078 D26 -0.41302 -0.00312 0.00000 -0.06387 -0.06385 -0.47687 D27 -3.13952 -0.00185 0.00000 -0.03223 -0.03232 3.11135 D28 3.04469 -0.00116 0.00000 -0.03714 -0.03706 3.00763 D29 0.31819 0.00011 0.00000 -0.00550 -0.00553 0.31267 D30 -1.29244 0.00430 0.00000 0.06856 0.06857 -1.22387 D31 1.53280 0.00233 0.00000 0.04123 0.04121 1.57401 D32 0.00164 0.00002 0.00000 -0.00011 -0.00019 0.00146 D33 2.09983 -0.00019 0.00000 -0.00245 -0.00266 2.09716 D34 -2.14989 -0.00047 0.00000 -0.00971 -0.01004 -2.15993 D35 2.15068 0.00053 0.00000 0.01065 0.01093 2.16162 D36 -2.03432 0.00032 0.00000 0.00831 0.00846 -2.02586 D37 -0.00085 0.00004 0.00000 0.00105 0.00108 0.00023 D38 -2.09720 0.00021 0.00000 0.00260 0.00275 -2.09445 D39 0.00098 -0.00001 0.00000 0.00027 0.00027 0.00125 D40 2.03445 -0.00029 0.00000 -0.00699 -0.00711 2.02735 D41 1.28461 -0.00411 0.00000 -0.06460 -0.06464 1.21997 D42 -1.54086 -0.00215 0.00000 -0.03787 -0.03785 -1.57871 Item Value Threshold Converged? Maximum Force 0.004476 0.000450 NO RMS Force 0.001641 0.000300 NO Maximum Displacement 0.110742 0.001800 NO RMS Displacement 0.031252 0.001200 NO Predicted change in Energy=-3.228462D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696866 0.107967 0.869431 2 6 0 -0.897705 -0.401075 -0.567595 3 1 0 1.431670 0.030227 0.090562 4 1 0 0.407081 1.106866 1.133303 5 1 0 -1.463105 0.510763 -0.556247 6 1 0 -0.169996 -0.484181 -1.352621 7 6 0 0.565298 -0.921012 1.776993 8 1 0 -0.099436 -0.772333 2.611052 9 6 0 0.912517 -2.215474 1.456413 10 1 0 0.776809 -3.006936 2.168180 11 1 0 1.665461 -2.387920 0.710448 12 6 0 -1.406276 -1.548666 0.001495 13 1 0 -2.212899 -1.445389 0.707266 14 6 0 -0.689660 -2.725442 0.015752 15 1 0 0.036245 -2.907829 -0.754292 16 1 0 -1.091478 -3.601128 0.488178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.206088 0.000000 3 H 1.073601 2.458695 0.000000 4 H 1.073034 2.620955 1.815556 0.000000 5 H 2.619213 1.072965 3.004830 2.589887 0.000000 6 H 2.457561 1.073654 2.216467 3.007369 1.815559 7 C 1.378323 2.812082 2.121204 2.133461 3.407111 8 H 2.107669 3.298312 3.056348 2.443704 3.679363 9 C 2.406124 3.265816 2.679224 3.376064 4.138448 10 H 3.375761 4.132672 3.737607 4.258056 4.981358 11 H 2.681959 3.485795 2.507259 3.738429 4.449135 12 C 2.814419 1.378214 3.248812 3.408974 2.134374 13 H 3.302415 2.108459 3.980031 3.682364 2.446464 14 C 3.267939 2.405465 3.478412 4.139849 3.376155 15 H 3.488255 2.681591 3.360530 4.451776 3.738187 16 H 4.135325 3.375285 4.439721 4.982677 4.258706 6 7 8 9 10 6 H 0.000000 7 C 3.244374 0.000000 8 H 3.974760 1.076862 0.000000 9 C 3.472734 1.378030 2.107107 0.000000 10 H 4.433597 2.132803 2.440777 1.073053 0.000000 11 H 3.354009 2.121248 3.055696 1.073837 1.816003 12 C 2.120177 2.726435 3.019985 2.817485 3.403959 13 H 3.056225 3.022857 2.923034 3.304917 3.675738 14 C 2.676892 2.816533 3.301300 2.214168 2.619679 15 H 2.504916 3.261095 3.988019 2.476777 3.016472 16 H 3.735376 3.404258 3.673258 2.621738 2.581853 11 12 13 14 15 11 H 0.000000 12 C 3.262289 0.000000 13 H 3.991246 1.076763 0.000000 14 C 2.478531 1.377877 2.106415 0.000000 15 H 2.251692 2.121180 3.055083 1.073858 0.000000 16 H 3.020264 2.132735 2.439835 1.073066 1.815532 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 -1.109175 1.198569 0.185334 2 6 0 1.096895 1.207444 0.186943 3 1 0 -1.115991 1.248526 1.257750 4 1 0 -1.305445 2.123706 -0.321621 5 1 0 1.284409 2.136028 -0.316868 6 1 0 1.100467 1.254390 1.259564 7 6 0 -1.362527 -0.005983 -0.434861 8 1 0 -1.458872 -0.007508 -1.507404 9 6 0 -1.101604 -1.207542 0.187345 10 1 0 -1.280428 -2.134276 -0.323172 11 1 0 -1.120706 -1.258728 1.259792 12 6 0 1.363879 0.006352 -0.434002 13 1 0 1.464132 0.005619 -1.506088 14 6 0 1.112543 -1.197970 0.186469 15 1 0 1.130970 -1.250339 1.258890 16 1 0 1.301398 -2.122638 -0.324210 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5270880 3.6924640 2.3687701 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 228.2501759822 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) = -231.600839576 A.U. after 14 cycles Convg = 0.5527D-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 -0.006617237 -0.001658264 -0.002671312 2 6 0.003536254 0.001648908 0.006111380 3 1 0.001881961 0.001022113 0.001708713 4 1 -0.000543214 -0.000113779 -0.000200274 5 1 0.000097808 0.000069155 0.000491281 6 1 -0.002053505 -0.000120014 -0.001832322 7 6 0.007269458 0.000076499 0.000553290 8 1 0.002865710 0.000630161 0.001107933 9 6 -0.006434085 -0.000271148 -0.002156401 10 1 -0.000167183 0.000010073 -0.000079583 11 1 0.000977476 -0.000051597 0.001187958 12 6 -0.001009691 -0.002446188 -0.006593512 13 1 -0.001401721 -0.000539695 -0.002659281 14 6 0.002637371 0.002305575 0.005519356 15 1 -0.001133939 -0.000685142 -0.000722048 16 1 0.000094538 0.000123343 0.000234822 ------------------------------------------------------------------- Cartesian Forces: Max 0.007269458 RMS 0.002655027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003041899 RMS 0.001024228 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.19966 0.00577 0.01475 0.01489 0.01921 Eigenvalues --- 0.02211 0.03892 0.05073 0.05139 0.06050 Eigenvalues --- 0.06173 0.06291 0.06439 0.06689 0.07039 Eigenvalues --- 0.07878 0.08083 0.08111 0.08182 0.08682 Eigenvalues --- 0.09396 0.09535 0.14209 0.15092 0.15192 Eigenvalues --- 0.15298 0.18885 0.27284 0.34444 0.34445 Eigenvalues --- 0.34445 0.34446 0.34450 0.34451 0.34451 Eigenvalues --- 0.34474 0.34617 0.35654 0.38147 0.39639 Eigenvalues --- 0.40465 0.465551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.59575 0.00294 0.00386 -0.13120 0.00366 R6 R7 R8 R9 R10 1 0.00315 -0.13748 -0.02766 0.13330 0.00603 R11 R12 R13 R14 R15 1 0.00267 -0.02366 0.14047 0.00273 0.00643 R16 A1 A2 A3 A4 1 -0.57395 -0.02936 0.02095 -0.09415 0.01038 A5 A6 A7 A8 A9 1 0.01109 0.02331 0.03810 -0.03364 -0.10650 A10 A11 A12 A13 A14 1 0.01111 0.01489 0.01903 -0.02975 0.06637 A15 A16 A17 A18 A19 1 -0.03486 -0.02951 -0.02209 -0.00697 -0.03474 A20 A21 A22 A23 A24 1 0.05923 -0.02100 -0.02289 -0.03365 -0.00720 A25 A26 A27 A28 A29 1 0.10054 0.05150 -0.01945 0.11635 -0.01996 A30 D1 D2 D3 D4 1 0.04717 -0.00718 0.00086 0.00046 -0.00063 D5 D6 D7 D8 D9 1 0.00741 0.00700 -0.00104 0.00700 0.00659 D10 D11 D12 D13 D14 1 -0.08739 -0.08915 -0.00057 -0.00232 -0.11701 D15 D16 D17 D18 D19 1 -0.11876 0.09691 0.09023 0.11757 0.11089 D20 D21 D22 D23 D24 1 0.00013 -0.00655 -0.13622 0.01428 -0.13702 D25 D26 D27 D28 D29 1 0.01349 -0.01512 0.14787 -0.01916 0.14383 D30 D31 D32 D33 D34 1 -0.01632 -0.01712 -0.00086 -0.01391 -0.02040 D35 D36 D37 D38 D39 1 0.01873 0.00568 -0.00081 0.01313 0.00008 D40 D41 D42 1 -0.00641 0.02398 0.01993 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.62573 0.59575 0.00101 -0.19966 2 R2 -0.00473 0.00294 -0.00005 0.00577 3 R3 -0.00581 0.00386 -0.00213 0.01475 4 R4 -0.05069 -0.13120 -0.00728 0.01489 5 R5 -0.00582 0.00366 0.00054 0.01921 6 R6 -0.00472 0.00315 0.00192 0.02211 7 R7 -0.05319 -0.13748 0.00004 0.03892 8 R8 -0.00121 -0.02766 0.00013 0.05073 9 R9 0.04582 0.13330 -0.00003 0.05139 10 R10 0.00253 0.00603 -0.00004 0.06050 11 R11 0.00155 0.00267 0.00088 0.06173 12 R12 -0.00122 -0.02366 0.00012 0.06291 13 R13 0.04354 0.14047 0.00046 0.06439 14 R14 0.00155 0.00273 -0.00006 0.06689 15 R15 0.00254 0.00643 -0.00088 0.07039 16 R16 -0.55356 -0.57395 -0.00006 0.07878 17 A1 -0.02137 -0.02936 -0.00039 0.08083 18 A2 -0.03201 0.02095 0.00038 0.08111 19 A3 -0.08807 -0.09415 0.00002 0.08182 20 A4 0.01809 0.01038 -0.00001 0.08682 21 A5 0.01164 0.01109 0.00060 0.09396 22 A6 0.03177 0.02331 0.00118 0.09535 23 A7 -0.01746 0.03810 0.00165 0.14209 24 A8 -0.02659 -0.03364 0.00006 0.15092 25 A9 -0.09819 -0.10650 -0.00035 0.15192 26 A10 0.01953 0.01111 0.00069 0.15298 27 A11 0.02884 0.01489 0.00026 0.18885 28 A12 0.01363 0.01903 0.00314 0.27284 29 A13 0.00621 -0.02975 -0.00010 0.34444 30 A14 -0.00054 0.06637 0.00003 0.34445 31 A15 -0.00973 -0.03486 -0.00001 0.34445 32 A16 -0.03582 -0.02951 -0.00001 0.34446 33 A17 -0.00763 -0.02209 0.00000 0.34450 34 A18 -0.01574 -0.00697 0.00002 0.34451 35 A19 0.00879 -0.03474 0.00000 0.34451 36 A20 -0.00615 0.05923 -0.00001 0.34474 37 A21 -0.00715 -0.02100 0.00000 0.34617 38 A22 -0.00826 -0.02289 -0.00168 0.35654 39 A23 -0.03821 -0.03365 0.00053 0.38147 40 A24 -0.01738 -0.00720 0.00060 0.39639 41 A25 0.11783 0.10054 -0.00038 0.40465 42 A26 0.03249 0.05150 -0.00301 0.46555 43 A27 -0.01636 -0.01945 0.000001000.00000 44 A28 0.14273 0.11635 0.000001000.00000 45 A29 -0.02478 -0.01996 0.000001000.00000 46 A30 0.02498 0.04717 0.000001000.00000 47 D1 -0.00903 -0.00718 0.000001000.00000 48 D2 0.00387 0.00086 0.000001000.00000 49 D3 0.00048 0.00046 0.000001000.00000 50 D4 0.00199 -0.00063 0.000001000.00000 51 D5 0.01489 0.00741 0.000001000.00000 52 D6 0.01150 0.00700 0.000001000.00000 53 D7 -0.00594 -0.00104 0.000001000.00000 54 D8 0.00696 0.00700 0.000001000.00000 55 D9 0.00357 0.00659 0.000001000.00000 56 D10 -0.07290 -0.08739 0.000001000.00000 57 D11 -0.08812 -0.08915 0.000001000.00000 58 D12 0.00084 -0.00057 0.000001000.00000 59 D13 -0.01439 -0.00232 0.000001000.00000 60 D14 -0.15998 -0.11701 0.000001000.00000 61 D15 -0.17520 -0.11876 0.000001000.00000 62 D16 0.08361 0.09691 0.000001000.00000 63 D17 0.09976 0.09023 0.000001000.00000 64 D18 0.16123 0.11757 0.000001000.00000 65 D19 0.17738 0.11089 0.000001000.00000 66 D20 -0.00144 0.00013 0.000001000.00000 67 D21 0.01471 -0.00655 0.000001000.00000 68 D22 -0.13031 -0.13622 0.000001000.00000 69 D23 0.02387 0.01428 0.000001000.00000 70 D24 -0.14252 -0.13702 0.000001000.00000 71 D25 0.01165 0.01349 0.000001000.00000 72 D26 -0.03023 -0.01512 0.000001000.00000 73 D27 0.13550 0.14787 0.000001000.00000 74 D28 -0.01711 -0.01916 0.000001000.00000 75 D29 0.14863 0.14383 0.000001000.00000 76 D30 -0.02437 -0.01632 0.000001000.00000 77 D31 -0.03659 -0.01712 0.000001000.00000 78 D32 0.00137 -0.00086 0.000001000.00000 79 D33 0.00564 -0.01391 0.000001000.00000 80 D34 -0.01453 -0.02040 0.000001000.00000 81 D35 0.01348 0.01873 0.000001000.00000 82 D36 0.01775 0.00568 0.000001000.00000 83 D37 -0.00241 -0.00081 0.000001000.00000 84 D38 -0.00245 0.01313 0.000001000.00000 85 D39 0.00182 0.00008 0.000001000.00000 86 D40 -0.01835 -0.00641 0.000001000.00000 87 D41 0.02259 0.02398 0.000001000.00000 88 D42 0.03572 0.01993 0.000001000.00000 RFO step: Lambda0=5.077973534D-06 Lambda=-3.43427849D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.710 Iteration 1 RMS(Cart)= 0.02532705 RMS(Int)= 0.00060520 Iteration 2 RMS(Cart)= 0.00090309 RMS(Int)= 0.00023162 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00023162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.16890 -0.00046 0.00000 -0.11486 -0.11491 4.05399 R2 2.02881 -0.00003 0.00000 0.00031 0.00031 2.02912 R3 2.02774 -0.00001 0.00000 0.00082 0.00082 2.02856 R4 2.60465 -0.00030 0.00000 0.00815 0.00815 2.61280 R5 2.02761 0.00001 0.00000 0.00089 0.00089 2.02850 R6 2.02891 -0.00004 0.00000 0.00027 0.00027 2.02918 R7 2.60445 -0.00023 0.00000 0.00814 0.00812 2.61256 R8 2.03497 -0.00082 0.00000 -0.00049 -0.00049 2.03448 R9 2.60410 -0.00099 0.00000 -0.00012 -0.00010 2.60400 R10 2.02778 -0.00004 0.00000 0.00080 0.00080 2.02858 R11 2.02926 -0.00013 0.00000 0.00001 0.00001 2.02926 R12 2.03479 -0.00074 0.00000 -0.00038 -0.00038 2.03440 R13 2.60381 -0.00069 0.00000 -0.00001 -0.00001 2.60380 R14 2.02930 -0.00013 0.00000 0.00000 0.00000 2.02930 R15 2.02780 -0.00003 0.00000 0.00081 0.00081 2.02861 R16 4.18417 -0.00053 0.00000 -0.08730 -0.08724 4.09693 A1 1.57623 -0.00006 0.00000 0.01425 0.01442 1.59065 A2 1.75156 0.00044 0.00000 0.00851 0.00873 1.76030 A3 1.75957 0.00111 0.00000 0.03474 0.03446 1.79403 A4 2.01601 -0.00008 0.00000 -0.00869 -0.00916 2.00685 A5 2.08170 -0.00032 0.00000 -0.00838 -0.00916 2.07254 A6 2.10280 -0.00026 0.00000 -0.00807 -0.00869 2.09411 A7 1.74965 0.00062 0.00000 0.00916 0.00944 1.75909 A8 1.57503 -0.00001 0.00000 0.01623 0.01637 1.59140 A9 1.76184 0.00090 0.00000 0.03207 0.03175 1.79358 A10 2.01604 -0.00010 0.00000 -0.00848 -0.00897 2.00707 A11 2.10460 -0.00034 0.00000 -0.00921 -0.00982 2.09477 A12 2.08010 -0.00022 0.00000 -0.00725 -0.00800 2.07210 A13 2.05538 -0.00073 0.00000 -0.00250 -0.00250 2.05289 A14 2.12238 0.00118 0.00000 -0.00464 -0.00492 2.11747 A15 2.05490 -0.00075 0.00000 -0.00011 -0.00014 2.05476 A16 2.10212 -0.00030 0.00000 -0.00432 -0.00488 2.09724 A17 2.08189 -0.00007 0.00000 -0.00470 -0.00485 2.07703 A18 2.01641 -0.00007 0.00000 -0.00799 -0.00813 2.00828 A19 2.05694 -0.00087 0.00000 -0.00323 -0.00328 2.05366 A20 2.12174 0.00114 0.00000 -0.00398 -0.00415 2.11759 A21 2.05414 -0.00059 0.00000 0.00011 0.00003 2.05417 A22 2.08197 -0.00010 0.00000 -0.00435 -0.00448 2.07749 A23 2.10222 -0.00029 0.00000 -0.00480 -0.00532 2.09690 A24 2.01554 -0.00004 0.00000 -0.00752 -0.00767 2.00787 A25 1.75727 0.00105 0.00000 0.02930 0.02906 1.78633 A26 1.74182 0.00070 0.00000 0.01542 0.01543 1.75726 A27 1.58919 -0.00077 0.00000 -0.00676 -0.00661 1.58258 A28 1.75826 0.00107 0.00000 0.02792 0.02766 1.78591 A29 1.58735 -0.00072 0.00000 -0.00480 -0.00466 1.58269 A30 1.74412 0.00058 0.00000 0.01403 0.01410 1.75822 D1 -2.02179 0.00001 0.00000 0.00299 0.00322 -2.01857 D2 0.00285 -0.00003 0.00000 -0.00150 -0.00149 0.00135 D3 2.09428 -0.00015 0.00000 -0.00157 -0.00138 2.09289 D4 0.00325 -0.00004 0.00000 -0.00213 -0.00214 0.00110 D5 2.02789 -0.00009 0.00000 -0.00663 -0.00686 2.02103 D6 -2.16387 -0.00021 0.00000 -0.00669 -0.00675 -2.17062 D7 2.16832 0.00022 0.00000 0.00435 0.00444 2.17276 D8 -2.09022 0.00018 0.00000 -0.00015 -0.00028 -2.09050 D9 0.00120 0.00005 0.00000 -0.00021 -0.00017 0.00104 D10 -1.57400 -0.00136 0.00000 -0.03545 -0.03555 -1.60954 D11 1.22379 -0.00255 0.00000 -0.05930 -0.05943 1.16436 D12 3.02471 -0.00185 0.00000 -0.07040 -0.07017 2.95455 D13 -0.46069 -0.00304 0.00000 -0.09425 -0.09405 -0.55473 D14 0.32765 -0.00016 0.00000 -0.00435 -0.00457 0.32308 D15 3.12543 -0.00135 0.00000 -0.02820 -0.02845 3.09699 D16 1.57501 0.00139 0.00000 0.03344 0.03352 1.60854 D17 -1.22315 0.00254 0.00000 0.05684 0.05696 -1.16618 D18 -0.32657 0.00015 0.00000 0.00375 0.00399 -0.32258 D19 -3.12473 0.00130 0.00000 0.02714 0.02743 -3.09730 D20 -3.02419 0.00185 0.00000 0.06936 0.06913 -2.95506 D21 0.46083 0.00301 0.00000 0.09275 0.09257 0.55340 D22 -3.11172 0.00111 0.00000 0.02543 0.02557 -3.08615 D23 0.47453 0.00226 0.00000 0.07064 0.07057 0.54510 D24 -0.31384 -0.00007 0.00000 0.00114 0.00121 -0.31263 D25 -3.01078 0.00107 0.00000 0.04635 0.04622 -2.96456 D26 -0.47687 -0.00223 0.00000 -0.06825 -0.06820 -0.54507 D27 3.11135 -0.00114 0.00000 -0.02422 -0.02439 3.08696 D28 3.00763 -0.00102 0.00000 -0.04426 -0.04413 2.96350 D29 0.31267 0.00007 0.00000 -0.00023 -0.00032 0.31235 D30 -1.22387 0.00256 0.00000 0.06255 0.06259 -1.16128 D31 1.57401 0.00137 0.00000 0.03826 0.03824 1.61225 D32 0.00146 0.00001 0.00000 -0.00066 -0.00072 0.00074 D33 2.09716 -0.00012 0.00000 -0.00261 -0.00276 2.09441 D34 -2.15993 -0.00025 0.00000 -0.00980 -0.01010 -2.17003 D35 2.16162 0.00028 0.00000 0.00978 0.01003 2.17165 D36 -2.02586 0.00015 0.00000 0.00782 0.00800 -2.01787 D37 0.00023 0.00002 0.00000 0.00063 0.00065 0.00088 D38 -2.09445 0.00012 0.00000 0.00188 0.00196 -2.09249 D39 0.00125 -0.00001 0.00000 -0.00008 -0.00007 0.00118 D40 2.02735 -0.00014 0.00000 -0.00726 -0.00742 2.01993 D41 1.21997 -0.00247 0.00000 -0.05857 -0.05864 1.16133 D42 -1.57871 -0.00126 0.00000 -0.03459 -0.03457 -1.61328 Item Value Threshold Converged? Maximum Force 0.003042 0.000450 NO RMS Force 0.001024 0.000300 NO Maximum Displacement 0.109234 0.001800 NO RMS Displacement 0.025326 0.001200 NO Predicted change in Energy=-1.720719D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672154 0.101109 0.851874 2 6 0 -0.877905 -0.393163 -0.546421 3 1 0 1.417378 0.035711 0.081595 4 1 0 0.387938 1.099824 1.124138 5 1 0 -1.452839 0.513279 -0.537760 6 1 0 -0.163877 -0.469983 -1.344735 7 6 0 0.583910 -0.919763 1.780157 8 1 0 -0.041632 -0.758563 2.641425 9 6 0 0.891759 -2.220622 1.445759 10 1 0 0.768096 -3.006515 2.166477 11 1 0 1.640689 -2.402744 0.698051 12 6 0 -1.408939 -1.554191 -0.015998 13 1 0 -2.245582 -1.460213 0.654955 14 6 0 -0.675879 -2.719813 0.033829 15 1 0 0.054745 -2.909002 -0.730084 16 1 0 -1.088624 -3.596911 0.495055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.145278 0.000000 3 H 1.073763 2.417987 0.000000 4 H 1.073470 2.573351 1.810795 0.000000 5 H 2.572268 1.073434 2.974864 2.548412 0.000000 6 H 2.418715 1.073798 2.188723 2.977268 1.810921 7 C 1.382634 2.797709 2.119603 2.132486 3.402161 8 H 2.109743 3.315906 3.051608 2.437271 3.703553 9 C 2.406525 3.231115 2.688543 3.373816 4.111655 10 H 3.375605 4.110808 3.744788 4.253587 4.963306 11 H 2.689052 3.454047 2.525064 3.744184 4.427227 12 C 2.797171 1.382509 3.244284 3.401833 2.132744 13 H 3.315070 2.110081 3.997976 3.702614 2.438378 14 C 3.231716 2.406410 3.460769 4.112190 3.373910 15 H 3.456089 2.689427 3.344686 4.429429 3.744571 16 H 4.111326 3.375363 4.432486 4.963395 4.253589 6 7 8 9 10 6 H 0.000000 7 C 3.244447 0.000000 8 H 3.998461 1.076601 0.000000 9 C 3.459185 1.377979 2.106763 0.000000 10 H 4.430708 2.130187 2.436087 1.073477 0.000000 11 H 3.341407 2.118247 3.051268 1.073840 1.811693 12 C 2.119252 2.756830 3.092644 2.806078 3.407627 13 H 3.051690 3.092602 3.048897 3.323628 3.709178 14 C 2.687810 2.806583 3.323902 2.168000 2.591418 15 H 2.524759 3.246290 4.000094 2.430793 2.984702 16 H 3.744017 3.408221 3.709355 2.592281 2.567027 11 12 13 14 15 11 H 0.000000 12 C 3.245017 0.000000 13 H 3.999166 1.076561 0.000000 14 C 2.430680 1.377873 2.106267 0.000000 15 H 2.193418 2.118444 3.051038 1.073857 0.000000 16 H 2.986032 2.129901 2.435076 1.073493 1.811485 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 -1.074356 1.202283 0.181306 2 6 0 1.070920 1.205058 0.182034 3 1 0 -1.096118 1.261889 1.253192 4 1 0 -1.277584 2.124954 -0.328317 5 1 0 1.270824 2.128994 -0.326534 6 1 0 1.092605 1.263270 1.254033 7 6 0 -1.378679 -0.002985 -0.423999 8 1 0 -1.524851 -0.002997 -1.490631 9 6 0 -1.082087 -1.204229 0.182526 10 1 0 -1.280062 -2.128632 -0.326039 11 1 0 -1.094191 -1.263174 1.254678 12 6 0 1.378148 0.001198 -0.424319 13 1 0 1.524042 0.001624 -1.490949 14 6 0 1.085911 -1.201305 0.181584 15 1 0 1.099226 -1.261480 1.253670 16 1 0 1.286961 -2.124564 -0.327886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5407075 3.7524500 2.3874423 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 228.9210224132 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) = -231.602537984 A.U. after 12 cycles Convg = 0.3153D-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 -0.004165577 -0.000449677 -0.002657528 2 6 0.002905860 0.001856612 0.003738994 3 1 0.001320585 0.000789535 0.000893040 4 1 0.000012226 0.000084168 0.000167493 5 1 -0.000249556 -0.000004573 -0.000042415 6 1 -0.001167485 0.000039299 -0.001322813 7 6 0.002979811 -0.001291505 0.000176570 8 1 0.001373438 0.000181061 0.000441981 9 6 -0.000652670 0.001097235 0.001380831 10 1 -0.000345710 -0.000030919 -0.000046718 11 1 0.000639421 -0.000063853 0.000652734 12 6 -0.000008959 -0.002259866 -0.002468116 13 1 -0.000551536 -0.000324400 -0.001266276 14 6 -0.001574151 0.000680738 0.000453848 15 1 -0.000620164 -0.000415324 -0.000481726 16 1 0.000104468 0.000111470 0.000380100 ------------------------------------------------------------------- Cartesian Forces: Max 0.004165577 RMS 0.001379715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002377765 RMS 0.000605198 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.19996 0.00576 0.01416 0.01584 0.01933 Eigenvalues --- 0.02247 0.04001 0.04902 0.05189 0.05951 Eigenvalues --- 0.06246 0.06366 0.06480 0.06541 0.07098 Eigenvalues --- 0.07845 0.08139 0.08197 0.08248 0.08664 Eigenvalues --- 0.09605 0.09786 0.14287 0.14968 0.15158 Eigenvalues --- 0.15704 0.19117 0.27195 0.34444 0.34445 Eigenvalues --- 0.34445 0.34447 0.34450 0.34451 0.34451 Eigenvalues --- 0.34476 0.34617 0.35653 0.38127 0.39636 Eigenvalues --- 0.40460 0.465541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.61267 0.00287 0.00374 -0.13195 0.00353 R6 R7 R8 R9 R10 1 0.00308 -0.13813 -0.02761 0.13270 0.00591 R11 R12 R13 R14 R15 1 0.00266 -0.02362 0.13999 0.00271 0.00631 R16 A1 A2 A3 A4 1 -0.56248 -0.03028 0.01942 -0.09987 0.01302 A5 A6 A7 A8 A9 1 0.01523 0.02719 0.03638 -0.03475 -0.11173 A10 A11 A12 A13 A14 1 0.01363 0.01875 0.02324 -0.02916 0.06586 A15 A16 A17 A18 A19 1 -0.03393 -0.03131 -0.02280 -0.00742 -0.03402 A20 A21 A22 A23 A24 1 0.05890 -0.02026 -0.02382 -0.03558 -0.00779 A25 A26 A27 A28 A29 1 0.09364 0.05075 -0.01787 0.10999 -0.01867 A30 D1 D2 D3 D4 1 0.04655 -0.00917 0.00128 -0.00129 -0.00034 D5 D6 D7 D8 D9 1 0.01011 0.00754 -0.00138 0.00906 0.00650 D10 D11 D12 D13 D14 1 -0.08128 -0.08072 0.00855 0.00912 -0.11479 D15 D16 D17 D18 D19 1 -0.11422 0.09095 0.08181 0.11563 0.10649 D20 D21 D22 D23 D24 1 -0.00860 -0.01774 -0.13705 0.00479 -0.13549 D25 D26 D27 D28 D29 1 0.00635 -0.00590 0.14869 -0.01228 0.14231 D30 D31 D32 D33 D34 1 -0.02254 -0.02098 -0.00089 -0.01498 -0.02213 D35 D36 D37 D38 D39 1 0.02039 0.00630 -0.00085 0.01422 0.00014 D40 D41 D42 1 -0.00702 0.02988 0.02350 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.62156 0.61267 -0.00240 -0.19996 2 R2 -0.00471 0.00287 -0.00002 0.00576 3 R3 -0.00578 0.00374 -0.00012 0.01416 4 R4 -0.05009 -0.13195 -0.00297 0.01584 5 R5 -0.00578 0.00353 0.00024 0.01933 6 R6 -0.00471 0.00308 0.00085 0.02247 7 R7 -0.05256 -0.13813 -0.00002 0.04001 8 R8 -0.00123 -0.02761 -0.00028 0.04902 9 R9 0.04555 0.13270 -0.00001 0.05189 10 R10 0.00257 0.00591 0.00072 0.05951 11 R11 0.00155 0.00266 0.00002 0.06246 12 R12 -0.00123 -0.02362 0.00007 0.06366 13 R13 0.04335 0.13999 0.00010 0.06480 14 R14 0.00156 0.00271 0.00002 0.06541 15 R15 0.00257 0.00631 -0.00044 0.07098 16 R16 -0.55800 -0.56248 -0.00002 0.07845 17 A1 -0.02063 -0.03028 -0.00003 0.08139 18 A2 -0.03246 0.01942 -0.00011 0.08197 19 A3 -0.08726 -0.09987 -0.00003 0.08248 20 A4 0.01985 0.01302 0.00000 0.08664 21 A5 0.01504 0.01523 0.00068 0.09605 22 A6 0.03505 0.02719 0.00070 0.09786 23 A7 -0.01814 0.03638 0.00068 0.14287 24 A8 -0.02559 -0.03475 0.00007 0.14968 25 A9 -0.09741 -0.11173 0.00036 0.15158 26 A10 0.02122 0.01363 -0.00016 0.15704 27 A11 0.03189 0.01875 0.00007 0.19117 28 A12 0.01737 0.02324 0.00297 0.27195 29 A13 0.00545 -0.02916 -0.00003 0.34444 30 A14 -0.00086 0.06586 -0.00004 0.34445 31 A15 -0.00932 -0.03393 0.00005 0.34445 32 A16 -0.03978 -0.03131 0.00023 0.34447 33 A17 -0.00924 -0.02280 -0.00002 0.34450 34 A18 -0.01709 -0.00742 0.00000 0.34451 35 A19 0.00801 -0.03402 0.00000 0.34451 36 A20 -0.00649 0.05890 0.00032 0.34476 37 A21 -0.00670 -0.02026 0.00000 0.34617 38 A22 -0.01002 -0.02382 -0.00134 0.35653 39 A23 -0.04242 -0.03558 0.00034 0.38127 40 A24 -0.01872 -0.00779 0.00109 0.39636 41 A25 0.11862 0.09364 -0.00083 0.40460 42 A26 0.03378 0.05075 -0.00131 0.46554 43 A27 -0.01653 -0.01787 0.000001000.00000 44 A28 0.14372 0.10999 0.000001000.00000 45 A29 -0.02490 -0.01867 0.000001000.00000 46 A30 0.02618 0.04655 0.000001000.00000 47 D1 -0.01007 -0.00917 0.000001000.00000 48 D2 0.00392 0.00128 0.000001000.00000 49 D3 -0.00003 -0.00129 0.000001000.00000 50 D4 0.00197 -0.00034 0.000001000.00000 51 D5 0.01596 0.01011 0.000001000.00000 52 D6 0.01201 0.00754 0.000001000.00000 53 D7 -0.00666 -0.00138 0.000001000.00000 54 D8 0.00732 0.00906 0.000001000.00000 55 D9 0.00338 0.00650 0.000001000.00000 56 D10 -0.07345 -0.08128 0.000001000.00000 57 D11 -0.08974 -0.08072 0.000001000.00000 58 D12 -0.00239 0.00855 0.000001000.00000 59 D13 -0.01868 0.00912 0.000001000.00000 60 D14 -0.15897 -0.11479 0.000001000.00000 61 D15 -0.17526 -0.11422 0.000001000.00000 62 D16 0.08390 0.09095 0.000001000.00000 63 D17 0.10102 0.08181 0.000001000.00000 64 D18 0.16025 0.11563 0.000001000.00000 65 D19 0.17737 0.10649 0.000001000.00000 66 D20 0.00177 -0.00860 0.000001000.00000 67 D21 0.01890 -0.01774 0.000001000.00000 68 D22 -0.12794 -0.13705 0.000001000.00000 69 D23 0.02687 0.00479 0.000001000.00000 70 D24 -0.14126 -0.13549 0.000001000.00000 71 D25 0.01356 0.00635 0.000001000.00000 72 D26 -0.03319 -0.00590 0.000001000.00000 73 D27 0.13331 0.14869 0.000001000.00000 74 D28 -0.01902 -0.01228 0.000001000.00000 75 D29 0.14748 0.14231 0.000001000.00000 76 D30 -0.02077 -0.02254 0.000001000.00000 77 D31 -0.03409 -0.02098 0.000001000.00000 78 D32 0.00131 -0.00089 0.000001000.00000 79 D33 0.00458 -0.01498 0.000001000.00000 80 D34 -0.01722 -0.02213 0.000001000.00000 81 D35 0.01611 0.02039 0.000001000.00000 82 D36 0.01938 0.00630 0.000001000.00000 83 D37 -0.00242 -0.00085 0.000001000.00000 84 D38 -0.00142 0.01422 0.000001000.00000 85 D39 0.00186 0.00014 0.000001000.00000 86 D40 -0.01995 -0.00702 0.000001000.00000 87 D41 0.01922 0.02988 0.000001000.00000 88 D42 0.03338 0.02350 0.000001000.00000 RFO step: Lambda0=2.888748550D-05 Lambda=-6.43120587D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01498678 RMS(Int)= 0.00022096 Iteration 2 RMS(Cart)= 0.00029067 RMS(Int)= 0.00011099 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05399 -0.00081 0.00000 -0.04577 -0.04578 4.00820 R2 2.02912 0.00023 0.00000 0.00147 0.00147 2.03058 R3 2.02856 0.00012 0.00000 0.00120 0.00120 2.02977 R4 2.61280 0.00104 0.00000 0.00574 0.00573 2.61853 R5 2.02850 0.00013 0.00000 0.00125 0.00125 2.02975 R6 2.02918 0.00020 0.00000 0.00138 0.00138 2.03056 R7 2.61256 0.00106 0.00000 0.00566 0.00566 2.61823 R8 2.03448 -0.00042 0.00000 -0.00077 -0.00077 2.03371 R9 2.60400 -0.00101 0.00000 0.00232 0.00233 2.60633 R10 2.02858 0.00003 0.00000 0.00093 0.00093 2.02951 R11 2.02926 0.00000 0.00000 0.00044 0.00044 2.02970 R12 2.03440 -0.00039 0.00000 -0.00066 -0.00066 2.03375 R13 2.60380 -0.00090 0.00000 0.00242 0.00243 2.60623 R14 2.02930 -0.00001 0.00000 0.00040 0.00040 2.02969 R15 2.02861 0.00003 0.00000 0.00094 0.00094 2.02955 R16 4.09693 0.00238 0.00000 -0.05152 -0.05151 4.04542 A1 1.59065 0.00046 0.00000 0.01827 0.01831 1.60896 A2 1.76030 0.00027 0.00000 0.00470 0.00485 1.76515 A3 1.79403 0.00043 0.00000 0.01549 0.01531 1.80934 A4 2.00685 -0.00014 0.00000 -0.00703 -0.00728 1.99956 A5 2.07254 -0.00015 0.00000 -0.00357 -0.00394 2.06860 A6 2.09411 -0.00027 0.00000 -0.00819 -0.00835 2.08576 A7 1.75909 0.00035 0.00000 0.00627 0.00643 1.76552 A8 1.59140 0.00043 0.00000 0.01832 0.01835 1.60975 A9 1.79358 0.00041 0.00000 0.01437 0.01420 1.80778 A10 2.00707 -0.00015 0.00000 -0.00687 -0.00714 1.99992 A11 2.09477 -0.00032 0.00000 -0.00914 -0.00931 2.08546 A12 2.07210 -0.00011 0.00000 -0.00293 -0.00327 2.06883 A13 2.05289 -0.00056 0.00000 -0.00340 -0.00337 2.04951 A14 2.11747 0.00111 0.00000 0.00255 0.00243 2.11989 A15 2.05476 -0.00065 0.00000 -0.00229 -0.00226 2.05250 A16 2.09724 -0.00009 0.00000 -0.00441 -0.00467 2.09257 A17 2.07703 0.00001 0.00000 -0.00388 -0.00401 2.07303 A18 2.00828 -0.00006 0.00000 -0.00657 -0.00671 2.00157 A19 2.05366 -0.00065 0.00000 -0.00412 -0.00410 2.04956 A20 2.11759 0.00108 0.00000 0.00249 0.00240 2.11999 A21 2.05417 -0.00055 0.00000 -0.00149 -0.00148 2.05269 A22 2.07749 -0.00001 0.00000 -0.00406 -0.00419 2.07330 A23 2.09690 -0.00007 0.00000 -0.00449 -0.00474 2.09216 A24 2.00787 -0.00004 0.00000 -0.00632 -0.00645 2.00142 A25 1.78633 -0.00004 0.00000 0.01638 0.01622 1.80255 A26 1.75726 0.00035 0.00000 0.01290 0.01297 1.77022 A27 1.58258 -0.00001 0.00000 0.00133 0.00140 1.58398 A28 1.78591 -0.00002 0.00000 0.01638 0.01622 1.80213 A29 1.58269 -0.00002 0.00000 0.00221 0.00228 1.58496 A30 1.75822 0.00031 0.00000 0.01204 0.01212 1.77034 D1 -2.01857 0.00001 0.00000 0.00146 0.00152 -2.01706 D2 0.00135 -0.00001 0.00000 -0.00080 -0.00079 0.00056 D3 2.09289 0.00005 0.00000 0.00338 0.00348 2.09637 D4 0.00110 -0.00001 0.00000 -0.00115 -0.00115 -0.00005 D5 2.02103 -0.00002 0.00000 -0.00341 -0.00346 2.01757 D6 -2.17062 0.00004 0.00000 0.00077 0.00081 -2.16980 D7 2.17276 -0.00003 0.00000 -0.00220 -0.00225 2.17051 D8 -2.09050 -0.00005 0.00000 -0.00446 -0.00455 -2.09505 D9 0.00104 0.00001 0.00000 -0.00028 -0.00028 0.00075 D10 -1.60954 -0.00036 0.00000 -0.02362 -0.02363 -1.63318 D11 1.16436 -0.00081 0.00000 -0.03372 -0.03377 1.13059 D12 2.95455 -0.00111 0.00000 -0.05323 -0.05312 2.90143 D13 -0.55473 -0.00157 0.00000 -0.06332 -0.06325 -0.61798 D14 0.32308 0.00016 0.00000 -0.01067 -0.01077 0.31231 D15 3.09699 -0.00030 0.00000 -0.02077 -0.02090 3.07608 D16 1.60854 0.00039 0.00000 0.02345 0.02346 1.63200 D17 -1.16618 0.00086 0.00000 0.03334 0.03339 -1.13279 D18 -0.32258 -0.00019 0.00000 0.00976 0.00987 -0.31272 D19 -3.09730 0.00028 0.00000 0.01965 0.01979 -3.07751 D20 -2.95506 0.00110 0.00000 0.05265 0.05255 -2.90252 D21 0.55340 0.00157 0.00000 0.06254 0.06248 0.61588 D22 -3.08615 0.00068 0.00000 0.00823 0.00834 -3.07782 D23 0.54510 0.00102 0.00000 0.04381 0.04377 0.58887 D24 -0.31263 0.00024 0.00000 -0.00210 -0.00203 -0.31466 D25 -2.96456 0.00058 0.00000 0.03348 0.03339 -2.93116 D26 -0.54507 -0.00104 0.00000 -0.04277 -0.04273 -0.58780 D27 3.08696 -0.00074 0.00000 -0.00731 -0.00742 3.07954 D28 2.96350 -0.00055 0.00000 -0.03235 -0.03226 2.93124 D29 0.31235 -0.00025 0.00000 0.00312 0.00305 0.31540 D30 -1.16128 0.00105 0.00000 0.03373 0.03377 -1.12750 D31 1.61225 0.00061 0.00000 0.02340 0.02340 1.63565 D32 0.00074 0.00000 0.00000 -0.00088 -0.00089 -0.00016 D33 2.09441 -0.00001 0.00000 -0.00221 -0.00226 2.09215 D34 -2.17003 -0.00003 0.00000 -0.00694 -0.00705 -2.17708 D35 2.17165 0.00003 0.00000 0.00559 0.00569 2.17735 D36 -2.01787 0.00001 0.00000 0.00426 0.00433 -2.01354 D37 0.00088 0.00000 0.00000 -0.00047 -0.00047 0.00042 D38 -2.09249 0.00000 0.00000 0.00049 0.00052 -2.09196 D39 0.00118 -0.00001 0.00000 -0.00084 -0.00084 0.00034 D40 2.01993 -0.00003 0.00000 -0.00557 -0.00564 2.01429 D41 1.16133 -0.00108 0.00000 -0.03170 -0.03175 1.12958 D42 -1.61328 -0.00059 0.00000 -0.02128 -0.02128 -1.63456 Item Value Threshold Converged? Maximum Force 0.002378 0.000450 NO RMS Force 0.000605 0.000300 NO Maximum Displacement 0.068844 0.001800 NO RMS Displacement 0.015002 0.001200 NO Predicted change in Energy=-3.175081D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662818 0.100185 0.843607 2 6 0 -0.869848 -0.387934 -0.538975 3 1 0 1.420840 0.050885 0.083603 4 1 0 0.377788 1.096520 1.126064 5 1 0 -1.454944 0.512736 -0.527186 6 1 0 -0.171644 -0.456887 -1.352832 7 6 0 0.596681 -0.919715 1.779292 8 1 0 -0.005201 -0.750572 2.655263 9 6 0 0.879417 -2.226524 1.440862 10 1 0 0.763538 -3.005609 2.170936 11 1 0 1.630335 -2.417081 0.696926 12 6 0 -1.408360 -1.557781 -0.028008 13 1 0 -2.262083 -1.468436 0.621154 14 6 0 -0.667935 -2.718981 0.045881 15 1 0 0.061750 -2.916640 -0.717079 16 1 0 -1.091760 -3.595727 0.498810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.121050 0.000000 3 H 1.074539 2.414004 0.000000 4 H 1.074108 2.555885 1.807770 0.000000 5 H 2.556205 1.074096 2.975988 2.536325 0.000000 6 H 2.414746 1.074527 2.203902 2.976553 1.807960 7 C 1.385668 2.794254 2.120534 2.130686 3.403075 8 H 2.110008 3.329005 3.047845 2.428349 3.718290 9 C 2.411888 3.218710 2.705897 3.375403 4.101951 10 H 3.379039 4.106554 3.759143 4.250650 4.957850 11 H 2.700784 3.449029 2.551649 3.754787 4.427327 12 C 2.792551 1.385505 3.256476 3.401105 2.130349 13 H 3.326425 2.109906 4.020102 3.715219 2.428003 14 C 3.217913 2.411764 3.469375 4.101021 3.375171 15 H 3.449385 2.700732 3.360718 4.427472 3.754603 16 H 4.105751 3.378784 4.447846 4.956834 4.250181 6 7 8 9 10 6 H 0.000000 7 C 3.258026 0.000000 8 H 4.022285 1.076195 0.000000 9 C 3.470025 1.379211 2.106123 0.000000 10 H 4.448313 2.128892 2.431198 1.073969 0.000000 11 H 3.360208 2.117089 3.047510 1.074072 1.808427 12 C 2.120518 2.773743 3.133749 2.799772 3.413020 13 H 3.047916 3.132876 3.121930 3.334014 3.730833 14 C 2.705508 2.800237 3.335075 2.140744 2.578203 15 H 2.551282 3.241255 4.008619 2.408641 2.973391 16 H 3.758658 3.413431 3.731730 2.578318 2.566394 11 12 13 14 15 11 H 0.000000 12 C 3.239999 0.000000 13 H 4.007068 1.076214 0.000000 14 C 2.407706 1.379157 2.106207 0.000000 15 H 2.170122 2.117202 3.047682 1.074066 0.000000 16 H 2.972921 2.128614 2.431048 1.073991 1.808350 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 -1.057774 1.208458 0.178682 2 6 0 1.063273 1.204450 0.178896 3 1 0 -1.098745 1.281288 1.249967 4 1 0 -1.263428 2.126546 -0.339515 5 1 0 1.272892 2.121652 -0.339258 6 1 0 1.105152 1.276516 1.250185 7 6 0 -1.387411 0.000828 -0.415493 8 1 0 -1.562299 0.002208 -1.477382 9 6 0 -1.072712 -1.203383 0.178700 10 1 0 -1.287266 -2.124028 -0.330995 11 1 0 -1.086779 -1.270332 1.250591 12 6 0 1.386327 -0.004280 -0.416277 13 1 0 1.559626 -0.003254 -1.478446 14 6 0 1.068028 -1.207308 0.178266 15 1 0 1.083338 -1.274673 1.250108 16 1 0 1.279125 -2.128517 -0.331899 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5364673 3.7777266 2.3893410 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 229.0436313885 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) = -231.602825194 A.U. after 11 cycles Convg = 0.6463D-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 -0.001898434 -0.000560543 -0.001597973 2 6 0.001788361 0.000641696 0.001893030 3 1 -0.000052599 0.000153230 -0.000071078 4 1 0.000220229 -0.000024308 0.000169393 5 1 -0.000111045 -0.000102706 -0.000167958 6 1 0.000005734 0.000178683 -0.000012284 7 6 0.000584864 -0.001124077 -0.000219854 8 1 0.000131968 -0.000072425 0.000211492 9 6 0.002748015 0.002101296 0.002542480 10 1 -0.000693708 0.000031947 -0.000176302 11 1 0.000225004 -0.000059001 0.000189825 12 6 0.000482052 -0.001264615 -0.000420670 13 1 -0.000166485 -0.000187636 -0.000089337 14 6 -0.003340996 0.000122483 -0.002740439 15 1 -0.000153814 -0.000146215 -0.000162051 16 1 0.000230855 0.000312190 0.000651728 ------------------------------------------------------------------- Cartesian Forces: Max 0.003340996 RMS 0.001080386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003206516 RMS 0.000475024 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.19967 0.00575 0.01384 0.01745 0.01937 Eigenvalues --- 0.02278 0.04052 0.04800 0.05232 0.05820 Eigenvalues --- 0.06249 0.06417 0.06547 0.06586 0.07107 Eigenvalues --- 0.07828 0.08163 0.08235 0.08272 0.08675 Eigenvalues --- 0.09724 0.09918 0.14332 0.14924 0.15139 Eigenvalues --- 0.15933 0.19264 0.27096 0.34444 0.34445 Eigenvalues --- 0.34445 0.34447 0.34450 0.34451 0.34451 Eigenvalues --- 0.34476 0.34617 0.35650 0.38118 0.39642 Eigenvalues --- 0.40469 0.465551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.64127 0.00239 0.00327 -0.13406 0.00305 R6 R7 R8 R9 R10 1 0.00263 -0.14018 -0.02752 0.13126 0.00551 R11 R12 R13 R14 R15 1 0.00247 -0.02356 0.13866 0.00253 0.00591 R16 A1 A2 A3 A4 1 -0.53501 -0.03749 0.01628 -0.10895 0.01775 A5 A6 A7 A8 A9 1 0.01984 0.03279 0.03253 -0.04206 -0.12014 A10 A11 A12 A13 A14 1 0.01822 0.02477 0.02765 -0.02796 0.06539 A15 A16 A17 A18 A19 1 -0.03287 -0.03067 -0.02195 -0.00528 -0.03257 A20 A21 A22 A23 A24 1 0.05855 -0.01951 -0.02311 -0.03514 -0.00586 A25 A26 A27 A28 A29 1 0.08363 0.04545 -0.01800 0.10039 -0.01933 A30 D1 D2 D3 D4 1 0.04163 -0.01139 0.00185 -0.00416 0.00021 D5 D6 D7 D8 D9 1 0.01345 0.00744 -0.00063 0.01261 0.00660 D10 D11 D12 D13 D14 1 -0.06825 -0.06267 0.03441 0.03999 -0.10875 D15 D16 D17 D18 D19 1 -0.10317 0.07807 0.06390 0.11000 0.09583 D20 D21 D22 D23 D24 1 -0.03403 -0.04820 -0.14017 -0.01754 -0.13351 D25 D26 D27 D28 D29 1 -0.01088 0.01583 0.15140 0.00430 0.13986 D30 D31 D32 D33 D34 1 -0.03852 -0.03186 -0.00051 -0.01469 -0.02051 D35 D36 D37 D38 D39 1 0.01926 0.00509 -0.00074 0.01472 0.00055 D40 D41 D42 1 -0.00528 0.04481 0.03328 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.62229 0.64127 -0.00381 -0.19967 2 R2 -0.00456 0.00239 0.00000 0.00575 3 R3 -0.00563 0.00327 0.00000 0.01384 4 R4 -0.04941 -0.13406 0.00029 0.01745 5 R5 -0.00563 0.00305 0.00002 0.01937 6 R6 -0.00456 0.00263 -0.00016 0.02278 7 R7 -0.05191 -0.14018 -0.00004 0.04052 8 R8 -0.00119 -0.02752 0.00006 0.04800 9 R9 0.04557 0.13126 -0.00001 0.05232 10 R10 0.00270 0.00551 0.00046 0.05820 11 R11 0.00166 0.00247 0.00003 0.06249 12 R12 -0.00119 -0.02356 -0.00006 0.06417 13 R13 0.04345 0.13866 0.00050 0.06547 14 R14 0.00166 0.00253 -0.00013 0.06586 15 R15 0.00270 0.00591 0.00009 0.07107 16 R16 -0.55878 -0.53501 -0.00001 0.07828 17 A1 -0.01848 -0.03749 0.00007 0.08163 18 A2 -0.03293 0.01628 0.00048 0.08235 19 A3 -0.08800 -0.10895 -0.00002 0.08272 20 A4 0.02109 0.01775 -0.00001 0.08675 21 A5 0.01752 0.01984 0.00026 0.09724 22 A6 0.03661 0.03279 0.00009 0.09918 23 A7 -0.01862 0.03253 0.00057 0.14332 24 A8 -0.02335 -0.04206 -0.00004 0.14924 25 A9 -0.09823 -0.12014 0.00032 0.15139 26 A10 0.02238 0.01822 -0.00012 0.15933 27 A11 0.03342 0.02477 0.00000 0.19264 28 A12 0.02006 0.02765 0.00102 0.27096 29 A13 0.00492 -0.02796 0.00006 0.34444 30 A14 -0.00067 0.06539 0.00000 0.34445 31 A15 -0.00897 -0.03287 0.00000 0.34445 32 A16 -0.04250 -0.03067 0.00006 0.34447 33 A17 -0.01086 -0.02195 -0.00005 0.34450 34 A18 -0.01826 -0.00528 0.00000 0.34451 35 A19 0.00743 -0.03257 0.00000 0.34451 36 A20 -0.00632 0.05855 -0.00001 0.34476 37 A21 -0.00628 -0.01951 -0.00001 0.34617 38 A22 -0.01181 -0.02311 -0.00007 0.35650 39 A23 -0.04548 -0.03514 0.00014 0.38118 40 A24 -0.01988 -0.00586 0.00040 0.39642 41 A25 0.11787 0.08363 -0.00043 0.40469 42 A26 0.03516 0.04545 -0.00159 0.46555 43 A27 -0.01560 -0.01800 0.000001000.00000 44 A28 0.14344 0.10039 0.000001000.00000 45 A29 -0.02403 -0.01933 0.000001000.00000 46 A30 0.02742 0.04163 0.000001000.00000 47 D1 -0.01092 -0.01139 0.000001000.00000 48 D2 0.00400 0.00185 0.000001000.00000 49 D3 -0.00025 -0.00416 0.000001000.00000 50 D4 0.00190 0.00021 0.000001000.00000 51 D5 0.01682 0.01345 0.000001000.00000 52 D6 0.01257 0.00744 0.000001000.00000 53 D7 -0.00736 -0.00063 0.000001000.00000 54 D8 0.00755 0.01261 0.000001000.00000 55 D9 0.00331 0.00660 0.000001000.00000 56 D10 -0.07258 -0.06825 0.000001000.00000 57 D11 -0.08840 -0.06267 0.000001000.00000 58 D12 -0.00421 0.03441 0.000001000.00000 59 D13 -0.02003 0.03999 0.000001000.00000 60 D14 -0.15785 -0.10875 0.000001000.00000 61 D15 -0.17367 -0.10317 0.000001000.00000 62 D16 0.08300 0.07807 0.000001000.00000 63 D17 0.09959 0.06390 0.000001000.00000 64 D18 0.15908 0.11000 0.000001000.00000 65 D19 0.17568 0.09583 0.000001000.00000 66 D20 0.00359 -0.03403 0.000001000.00000 67 D21 0.02018 -0.04820 0.000001000.00000 68 D22 -0.12772 -0.14017 0.000001000.00000 69 D23 0.02733 -0.01754 0.000001000.00000 70 D24 -0.14068 -0.13351 0.000001000.00000 71 D25 0.01437 -0.01088 0.000001000.00000 72 D26 -0.03369 0.01583 0.000001000.00000 73 D27 0.13321 0.15140 0.000001000.00000 74 D28 -0.01990 0.00430 0.000001000.00000 75 D29 0.14701 0.13986 0.000001000.00000 76 D30 -0.02023 -0.03852 0.000001000.00000 77 D31 -0.03319 -0.03186 0.000001000.00000 78 D32 0.00125 -0.00051 0.000001000.00000 79 D33 0.00401 -0.01469 0.000001000.00000 80 D34 -0.01887 -0.02051 0.000001000.00000 81 D35 0.01758 0.01926 0.000001000.00000 82 D36 0.02034 0.00509 0.000001000.00000 83 D37 -0.00255 -0.00074 0.000001000.00000 84 D38 -0.00087 0.01472 0.000001000.00000 85 D39 0.00190 0.00055 0.000001000.00000 86 D40 -0.02099 -0.00528 0.000001000.00000 87 D41 0.01873 0.04481 0.000001000.00000 88 D42 0.03253 0.03328 0.000001000.00000 RFO step: Lambda0=7.269533593D-05 Lambda=-3.09599621D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00234200 RMS(Int)= 0.00000698 Iteration 2 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00820 -0.00151 0.00000 0.02198 0.02198 4.03019 R2 2.03058 0.00001 0.00000 0.00005 0.00005 2.03063 R3 2.02977 -0.00004 0.00000 -0.00005 -0.00005 2.02972 R4 2.61853 0.00022 0.00000 -0.00303 -0.00303 2.61550 R5 2.02975 -0.00003 0.00000 -0.00004 -0.00004 2.02971 R6 2.03056 0.00000 0.00000 0.00005 0.00005 2.03061 R7 2.61823 0.00031 0.00000 -0.00281 -0.00282 2.61541 R8 2.03371 0.00009 0.00000 0.00002 0.00002 2.03373 R9 2.60633 -0.00138 0.00000 0.00093 0.00093 2.60726 R10 2.02951 -0.00007 0.00000 -0.00005 -0.00005 2.02946 R11 2.02970 0.00004 0.00000 0.00018 0.00018 2.02988 R12 2.03375 0.00006 0.00000 0.00001 0.00001 2.03376 R13 2.60623 -0.00139 0.00000 0.00103 0.00103 2.60726 R14 2.02969 0.00004 0.00000 0.00019 0.00019 2.02988 R15 2.02955 -0.00007 0.00000 -0.00005 -0.00005 2.02950 R16 4.04542 0.00321 0.00000 0.00257 0.00257 4.04799 A1 1.60896 -0.00012 0.00000 -0.00368 -0.00367 1.60529 A2 1.76515 -0.00002 0.00000 -0.00189 -0.00190 1.76325 A3 1.80934 0.00038 0.00000 -0.00348 -0.00348 1.80586 A4 1.99956 -0.00002 0.00000 0.00163 0.00161 2.00118 A5 2.06860 0.00011 0.00000 0.00309 0.00308 2.07168 A6 2.08576 -0.00022 0.00000 0.00018 0.00017 2.08593 A7 1.76552 -0.00009 0.00000 -0.00179 -0.00179 1.76373 A8 1.60975 -0.00015 0.00000 -0.00413 -0.00412 1.60564 A9 1.80778 0.00047 0.00000 -0.00290 -0.00290 1.80488 A10 1.99992 -0.00003 0.00000 0.00151 0.00149 2.00142 A11 2.08546 -0.00019 0.00000 0.00035 0.00034 2.08580 A12 2.06883 0.00009 0.00000 0.00287 0.00285 2.07169 A13 2.04951 -0.00009 0.00000 -0.00055 -0.00055 2.04896 A14 2.11989 0.00016 0.00000 0.00151 0.00151 2.12141 A15 2.05250 -0.00009 0.00000 -0.00073 -0.00073 2.05177 A16 2.09257 0.00001 0.00000 -0.00137 -0.00138 2.09120 A17 2.07303 0.00010 0.00000 0.00044 0.00044 2.07346 A18 2.00157 0.00004 0.00000 0.00037 0.00037 2.00194 A19 2.04956 -0.00010 0.00000 -0.00048 -0.00048 2.04908 A20 2.11999 0.00015 0.00000 0.00123 0.00123 2.12122 A21 2.05269 -0.00010 0.00000 -0.00050 -0.00050 2.05219 A22 2.07330 0.00010 0.00000 0.00015 0.00015 2.07345 A23 2.09216 0.00003 0.00000 -0.00113 -0.00113 2.09103 A24 2.00142 0.00005 0.00000 0.00034 0.00034 2.00176 A25 1.80255 -0.00032 0.00000 0.00011 0.00011 1.80267 A26 1.77022 -0.00005 0.00000 -0.00019 -0.00019 1.77003 A27 1.58398 0.00010 0.00000 0.00143 0.00143 1.58541 A28 1.80213 -0.00038 0.00000 0.00042 0.00042 1.80255 A29 1.58496 0.00006 0.00000 0.00108 0.00108 1.58604 A30 1.77034 -0.00002 0.00000 -0.00008 -0.00008 1.77026 D1 -2.01706 0.00007 0.00000 -0.00004 -0.00004 -2.01709 D2 0.00056 0.00000 0.00000 0.00029 0.00029 0.00085 D3 2.09637 0.00013 0.00000 0.00150 0.00151 2.09788 D4 -0.00005 0.00002 0.00000 0.00051 0.00051 0.00046 D5 2.01757 -0.00005 0.00000 0.00083 0.00083 2.01840 D6 -2.16980 0.00008 0.00000 0.00205 0.00205 -2.16775 D7 2.17051 -0.00008 0.00000 -0.00151 -0.00152 2.16900 D8 -2.09505 -0.00016 0.00000 -0.00119 -0.00119 -2.09625 D9 0.00075 -0.00002 0.00000 0.00003 0.00003 0.00078 D10 -1.63318 0.00015 0.00000 0.00122 0.00121 -1.63196 D11 1.13059 0.00005 0.00000 0.00171 0.00171 1.13230 D12 2.90143 0.00003 0.00000 0.00660 0.00661 2.90804 D13 -0.61798 -0.00008 0.00000 0.00709 0.00710 -0.61088 D14 0.31231 0.00029 0.00000 -0.00351 -0.00351 0.30880 D15 3.07608 0.00018 0.00000 -0.00302 -0.00302 3.07306 D16 1.63200 -0.00017 0.00000 -0.00051 -0.00051 1.63149 D17 -1.13279 -0.00001 0.00000 -0.00113 -0.00113 -1.13392 D18 -0.31272 -0.00030 0.00000 0.00358 0.00358 -0.30913 D19 -3.07751 -0.00014 0.00000 0.00297 0.00297 -3.07454 D20 -2.90252 -0.00004 0.00000 -0.00616 -0.00617 -2.90868 D21 0.61588 0.00012 0.00000 -0.00678 -0.00678 0.60910 D22 -3.07782 0.00061 0.00000 -0.00277 -0.00277 -3.08059 D23 0.58887 0.00028 0.00000 -0.00170 -0.00170 0.58717 D24 -0.31466 0.00050 0.00000 -0.00224 -0.00224 -0.31691 D25 -2.93116 0.00017 0.00000 -0.00117 -0.00117 -2.93233 D26 -0.58780 -0.00030 0.00000 0.00117 0.00117 -0.58663 D27 3.07954 -0.00069 0.00000 0.00240 0.00240 3.08194 D28 2.93124 -0.00014 0.00000 0.00055 0.00055 2.93179 D29 0.31540 -0.00053 0.00000 0.00178 0.00178 0.31718 D30 -1.12750 0.00032 0.00000 -0.00360 -0.00359 -1.13110 D31 1.63565 0.00021 0.00000 -0.00307 -0.00306 1.63258 D32 -0.00016 0.00000 0.00000 0.00012 0.00012 -0.00004 D33 2.09215 0.00007 0.00000 0.00064 0.00064 2.09279 D34 -2.17708 0.00013 0.00000 0.00123 0.00123 -2.17585 D35 2.17735 -0.00014 0.00000 -0.00144 -0.00144 2.17591 D36 -2.01354 -0.00007 0.00000 -0.00091 -0.00091 -2.01445 D37 0.00042 -0.00001 0.00000 -0.00033 -0.00033 0.00009 D38 -2.09196 -0.00008 0.00000 -0.00075 -0.00075 -2.09272 D39 0.00034 -0.00001 0.00000 -0.00023 -0.00023 0.00011 D40 2.01429 0.00005 0.00000 0.00036 0.00036 2.01465 D41 1.12958 -0.00041 0.00000 0.00275 0.00274 1.13232 D42 -1.63456 -0.00025 0.00000 0.00213 0.00212 -1.63244 Item Value Threshold Converged? Maximum Force 0.003207 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.008828 0.001800 NO RMS Displacement 0.002344 0.001200 NO Predicted change in Energy= 2.086501D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667489 0.101386 0.847130 2 6 0 -0.873745 -0.389508 -0.542818 3 1 0 1.422481 0.052611 0.084046 4 1 0 0.379740 1.096835 1.129849 5 1 0 -1.458479 0.511337 -0.528589 6 1 0 -0.172476 -0.456313 -1.354252 7 6 0 0.597859 -0.919234 1.779398 8 1 0 -0.006304 -0.750748 2.653936 9 6 0 0.880359 -2.226605 1.440931 10 1 0 0.763276 -3.004672 2.171858 11 1 0 1.632351 -2.417937 0.698141 12 6 0 -1.409075 -1.557870 -0.029155 13 1 0 -2.261554 -1.467946 0.621571 14 6 0 -0.668231 -2.719410 0.045355 15 1 0 0.060571 -2.918232 -0.718284 16 1 0 -1.092870 -3.595255 0.499202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.132683 0.000000 3 H 1.074565 2.420967 0.000000 4 H 1.074081 2.564811 1.808706 0.000000 5 H 2.565230 1.074075 2.980886 2.544066 0.000000 6 H 2.421292 1.074554 2.207168 2.981270 1.808831 7 C 1.384066 2.799807 2.121015 2.129326 3.406151 8 H 2.108241 3.331995 3.048139 2.425992 3.718889 9 C 2.411940 3.222897 2.707371 3.375300 4.104326 10 H 3.378117 4.109549 3.760384 4.249146 4.958924 11 H 2.701878 3.454711 2.554362 3.756199 4.431562 12 C 2.798772 1.384015 3.259474 3.404498 2.129200 13 H 3.330612 2.108280 4.021585 3.716569 2.425976 14 C 3.222403 2.411768 3.472272 4.103425 3.375148 15 H 3.454991 2.701515 3.365180 4.431504 3.755721 16 H 4.109145 3.377964 4.450424 4.958025 4.249014 6 7 8 9 10 6 H 0.000000 7 C 3.259981 0.000000 8 H 4.022422 1.076205 0.000000 9 C 3.472095 1.379704 2.106112 0.000000 10 H 4.450080 2.128482 2.429985 1.073942 0.000000 11 H 3.364177 2.117876 3.047925 1.074168 1.808698 12 C 2.120964 2.776059 3.133399 2.801761 3.414206 13 H 3.048200 3.133352 3.119461 3.334446 3.730216 14 C 2.706710 2.801878 3.334437 2.142106 2.579264 15 H 2.553392 3.243931 4.009280 2.410935 2.975598 16 H 3.759704 3.414463 3.730245 2.579474 2.567459 11 12 13 14 15 11 H 0.000000 12 C 3.243293 0.000000 13 H 4.008846 1.076221 0.000000 14 C 2.410331 1.379702 2.106386 0.000000 15 H 2.174177 2.117864 3.048083 1.074164 0.000000 16 H 2.975313 2.128400 2.430276 1.073965 1.808607 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 -1.064572 1.207643 0.178826 2 6 0 1.068109 1.204928 0.179216 3 1 0 -1.101729 1.281860 1.250180 4 1 0 -1.268747 2.124956 -0.341270 5 1 0 1.275317 2.121865 -0.340330 6 1 0 1.105436 1.278138 1.250623 7 6 0 -1.388352 0.000284 -0.415388 8 1 0 -1.560293 0.001560 -1.477768 9 6 0 -1.072631 -1.204283 0.178684 10 1 0 -1.286376 -2.124145 -0.332704 11 1 0 -1.088216 -1.272466 1.250573 12 6 0 1.387706 -0.003022 -0.415943 13 1 0 1.559166 -0.001706 -1.478416 14 6 0 1.069474 -1.206840 0.178302 15 1 0 1.085959 -1.275180 1.250163 16 1 0 1.281081 -2.127140 -0.333236 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5361355 3.7652162 2.3843410 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 228.9134318382 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) = -231.602789065 A.U. after 10 cycles Convg = 0.7514D-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 -0.001406350 -0.000429026 -0.000904038 2 6 0.001047237 0.000325343 0.001442452 3 1 -0.000223132 0.000056646 -0.000057945 4 1 0.000199303 -0.000013745 0.000005902 5 1 0.000030687 -0.000048824 -0.000161939 6 1 0.000031989 0.000148816 0.000172212 7 6 0.000213448 -0.000280764 -0.000499978 8 1 0.000247605 -0.000056522 0.000296584 9 6 0.001713798 0.000954680 0.001387273 10 1 -0.000596896 -0.000049173 -0.000210130 11 1 0.000301957 -0.000003982 0.000337260 12 6 0.000537963 -0.000233276 -0.000351849 13 1 -0.000243388 -0.000241115 -0.000172755 14 6 -0.001815598 -0.000178287 -0.001639141 15 1 -0.000306416 -0.000180150 -0.000219732 16 1 0.000267793 0.000229380 0.000575825 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815598 RMS 0.000655252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001825522 RMS 0.000300001 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 Eigenvalues --- -0.09684 0.00328 0.00575 0.01387 0.01937 Eigenvalues --- 0.02232 0.04025 0.04655 0.05227 0.05314 Eigenvalues --- 0.06252 0.06294 0.06415 0.06571 0.07144 Eigenvalues --- 0.07827 0.08029 0.08165 0.08269 0.08673 Eigenvalues --- 0.09647 0.09938 0.14235 0.14930 0.15127 Eigenvalues --- 0.15902 0.19259 0.26863 0.34443 0.34445 Eigenvalues --- 0.34445 0.34449 0.34451 0.34451 0.34455 Eigenvalues --- 0.34498 0.34617 0.35649 0.38127 0.39690 Eigenvalues --- 0.40505 0.464001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.56732 0.00407 -0.00074 0.14446 -0.00075 R6 R7 R8 R9 R10 1 0.00382 0.15111 0.02578 -0.12625 -0.00486 R11 R12 R13 R14 R15 1 -0.00151 0.02266 -0.13241 -0.00174 -0.00487 R16 A1 A2 A3 A4 1 0.59584 0.05178 -0.03707 0.09219 -0.00589 A5 A6 A7 A8 A9 1 -0.00901 -0.04053 -0.05100 0.05586 0.10549 A10 A11 A12 A13 A14 1 -0.00747 -0.03058 -0.01998 0.03606 -0.08848 A15 A16 A17 A18 A19 1 0.04682 0.02636 0.03459 0.01242 0.04264 A20 A21 A22 A23 A24 1 -0.08244 0.03415 0.03227 0.03380 0.01194 A25 A26 A27 A28 A29 1 -0.09666 -0.05143 0.00813 -0.11307 0.01102 A30 D1 D2 D3 D4 1 -0.04672 0.00288 0.00150 0.01605 0.00399 D5 D6 D7 D8 D9 1 0.00261 0.01716 -0.01960 -0.02099 -0.00643 D10 D11 D12 D13 D14 1 0.11064 0.10526 -0.00296 -0.00834 0.10976 D15 D16 D17 D18 D19 1 0.10438 -0.11308 -0.10474 -0.10892 -0.10058 D20 D21 D22 D23 D24 1 0.00958 0.01793 0.11396 -0.04268 0.10629 D25 D26 D27 D28 D29 1 -0.05035 0.04037 -0.12546 0.04704 -0.11878 D30 D31 D32 D33 D34 1 -0.00629 -0.01396 0.00111 0.02039 0.02992 D35 D36 D37 D38 D39 1 -0.03120 -0.01192 -0.00240 -0.02235 -0.00307 D40 D41 D42 1 0.00645 -0.00305 0.00362 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.62457 -0.56732 0.00226 -0.09684 2 R2 -0.00449 0.00407 0.00020 0.00328 3 R3 -0.00557 -0.00074 -0.00001 0.00575 4 R4 -0.04936 0.14446 0.00001 0.01387 5 R5 -0.00557 -0.00075 0.00002 0.01937 6 R6 -0.00449 0.00382 0.00027 0.02232 7 R7 -0.05188 0.15111 -0.00013 0.04025 8 R8 -0.00114 0.02578 0.00076 0.04655 9 R9 0.04570 -0.12625 0.00005 0.05227 10 R10 0.00276 -0.00486 -0.00022 0.05314 11 R11 0.00173 -0.00151 0.00013 0.06252 12 R12 -0.00114 0.02266 -0.00035 0.06294 13 R13 0.04359 -0.13241 0.00007 0.06415 14 R14 0.00173 -0.00174 0.00000 0.06571 15 R15 0.00276 -0.00487 0.00029 0.07144 16 R16 -0.55724 0.59584 -0.00001 0.07827 17 A1 -0.01781 0.05178 -0.00050 0.08029 18 A2 -0.03285 -0.03707 0.00002 0.08165 19 A3 -0.08876 0.09219 0.00001 0.08269 20 A4 0.02075 -0.00589 0.00000 0.08673 21 A5 0.01705 -0.00901 0.00018 0.09647 22 A6 0.03609 -0.04053 -0.00023 0.09938 23 A7 -0.01843 -0.05100 0.00001 0.14235 24 A8 -0.02272 0.05586 0.00001 0.14930 25 A9 -0.09905 0.10549 -0.00002 0.15127 26 A10 0.02207 -0.00747 -0.00003 0.15902 27 A11 0.03297 -0.03058 -0.00004 0.19259 28 A12 0.01954 -0.01998 0.00078 0.26863 29 A13 0.00493 0.03606 0.00002 0.34443 30 A14 -0.00046 -0.08848 0.00000 0.34445 31 A15 -0.00895 0.04682 -0.00001 0.34445 32 A16 -0.04246 0.02636 -0.00001 0.34449 33 A17 -0.01104 0.03459 0.00000 0.34451 34 A18 -0.01830 0.01242 0.00000 0.34451 35 A19 0.00745 0.04264 -0.00006 0.34455 36 A20 -0.00618 -0.08244 -0.00020 0.34498 37 A21 -0.00622 0.03415 -0.00001 0.34617 38 A22 -0.01201 0.03227 -0.00008 0.35649 39 A23 -0.04549 0.03380 -0.00003 0.38127 40 A24 -0.01992 0.01194 -0.00017 0.39690 41 A25 0.11717 -0.09666 0.00014 0.40505 42 A26 0.03538 -0.05143 -0.00088 0.46400 43 A27 -0.01497 0.00813 0.000001000.00000 44 A28 0.14293 -0.11307 0.000001000.00000 45 A29 -0.02347 0.01102 0.000001000.00000 46 A30 0.02757 -0.04672 0.000001000.00000 47 D1 -0.01093 0.00288 0.000001000.00000 48 D2 0.00401 0.00150 0.000001000.00000 49 D3 -0.00005 0.01605 0.000001000.00000 50 D4 0.00192 0.00399 0.000001000.00000 51 D5 0.01686 0.00261 0.000001000.00000 52 D6 0.01281 0.01716 0.000001000.00000 53 D7 -0.00755 -0.01960 0.000001000.00000 54 D8 0.00739 -0.02099 0.000001000.00000 55 D9 0.00334 -0.00643 0.000001000.00000 56 D10 -0.07182 0.11064 0.000001000.00000 57 D11 -0.08698 0.10526 0.000001000.00000 58 D12 -0.00339 -0.00296 0.000001000.00000 59 D13 -0.01854 -0.00834 0.000001000.00000 60 D14 -0.15764 0.10976 0.000001000.00000 61 D15 -0.17279 0.10438 0.000001000.00000 62 D16 0.08233 -0.11308 0.000001000.00000 63 D17 0.09826 -0.10474 0.000001000.00000 64 D18 0.15886 -0.10892 0.000001000.00000 65 D19 0.17479 -0.10058 0.000001000.00000 66 D20 0.00276 0.00958 0.000001000.00000 67 D21 0.01869 0.01793 0.000001000.00000 68 D22 -0.12865 0.11396 0.000001000.00000 69 D23 0.02630 -0.04268 0.000001000.00000 70 D24 -0.14096 0.10629 0.000001000.00000 71 D25 0.01399 -0.05035 0.000001000.00000 72 D26 -0.03272 0.04037 0.000001000.00000 73 D27 0.13415 -0.12546 0.000001000.00000 74 D28 -0.01958 0.04704 0.000001000.00000 75 D29 0.14730 -0.11878 0.000001000.00000 76 D30 -0.02165 -0.00629 0.000001000.00000 77 D31 -0.03396 -0.01396 0.000001000.00000 78 D32 0.00127 0.00111 0.000001000.00000 79 D33 0.00412 0.02039 0.000001000.00000 80 D34 -0.01864 0.02992 0.000001000.00000 81 D35 0.01732 -0.03120 0.000001000.00000 82 D36 0.02016 -0.01192 0.000001000.00000 83 D37 -0.00259 -0.00240 0.000001000.00000 84 D38 -0.00094 -0.02235 0.000001000.00000 85 D39 0.00190 -0.00307 0.000001000.00000 86 D40 -0.02085 0.00645 0.000001000.00000 87 D41 0.02008 -0.00305 0.000001000.00000 88 D42 0.03323 0.00362 0.000001000.00000 RFO step: Lambda0=5.291798028D-05 Lambda=-4.02856404D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00507941 RMS(Int)= 0.00004885 Iteration 2 RMS(Cart)= 0.00003801 RMS(Int)= 0.00003088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03019 -0.00123 0.00000 0.03569 0.03568 4.06587 R2 2.03063 -0.00012 0.00000 -0.00088 -0.00088 2.02975 R3 2.02972 -0.00006 0.00000 -0.00043 -0.00043 2.02929 R4 2.61550 -0.00003 0.00000 -0.00569 -0.00569 2.60981 R5 2.02971 -0.00006 0.00000 -0.00042 -0.00042 2.02929 R6 2.03061 -0.00012 0.00000 -0.00086 -0.00086 2.02975 R7 2.61541 -0.00001 0.00000 -0.00546 -0.00546 2.60995 R8 2.03373 0.00009 0.00000 0.00050 0.00050 2.03423 R9 2.60726 -0.00051 0.00000 0.00319 0.00319 2.61045 R10 2.02946 -0.00004 0.00000 -0.00011 -0.00011 2.02934 R11 2.02988 -0.00002 0.00000 -0.00003 -0.00003 2.02986 R12 2.03376 0.00007 0.00000 0.00039 0.00039 2.03415 R13 2.60726 -0.00054 0.00000 0.00320 0.00320 2.61046 R14 2.02988 -0.00002 0.00000 0.00000 0.00000 2.02987 R15 2.02950 -0.00005 0.00000 -0.00015 -0.00015 2.02935 R16 4.04799 0.00183 0.00000 0.00639 0.00639 4.05439 A1 1.60529 -0.00017 0.00000 -0.01308 -0.01305 1.59224 A2 1.76325 -0.00003 0.00000 -0.00382 -0.00381 1.75944 A3 1.80586 0.00025 0.00000 -0.00717 -0.00716 1.79870 A4 2.00118 -0.00004 0.00000 0.00352 0.00341 2.00459 A5 2.07168 0.00008 0.00000 0.00601 0.00587 2.07756 A6 2.08593 -0.00007 0.00000 0.00300 0.00292 2.08885 A7 1.76373 -0.00009 0.00000 -0.00409 -0.00407 1.75966 A8 1.60564 -0.00019 0.00000 -0.01364 -0.01362 1.59202 A9 1.80488 0.00032 0.00000 -0.00566 -0.00566 1.79922 A10 2.00142 -0.00004 0.00000 0.00314 0.00303 2.00444 A11 2.08580 -0.00004 0.00000 0.00380 0.00373 2.08954 A12 2.07169 0.00005 0.00000 0.00511 0.00499 2.07668 A13 2.04896 -0.00008 0.00000 0.00063 0.00062 2.04958 A14 2.12141 0.00019 0.00000 0.00349 0.00348 2.12489 A15 2.05177 -0.00011 0.00000 -0.00140 -0.00141 2.05036 A16 2.09120 0.00006 0.00000 -0.00287 -0.00289 2.08831 A17 2.07346 0.00002 0.00000 0.00135 0.00134 2.07481 A18 2.00194 0.00000 0.00000 0.00029 0.00031 2.00225 A19 2.04908 -0.00007 0.00000 0.00082 0.00081 2.04988 A20 2.12122 0.00020 0.00000 0.00327 0.00327 2.12449 A21 2.05219 -0.00014 0.00000 -0.00151 -0.00152 2.05067 A22 2.07345 0.00003 0.00000 0.00069 0.00069 2.07414 A23 2.09103 0.00008 0.00000 -0.00217 -0.00219 2.08884 A24 2.00176 0.00001 0.00000 0.00032 0.00033 2.00208 A25 1.80267 -0.00026 0.00000 -0.00184 -0.00182 1.80084 A26 1.77003 -0.00010 0.00000 -0.00428 -0.00430 1.76573 A27 1.58541 0.00020 0.00000 0.00940 0.00939 1.59480 A28 1.80255 -0.00029 0.00000 -0.00107 -0.00106 1.80149 A29 1.58604 0.00017 0.00000 0.00831 0.00830 1.59435 A30 1.77026 -0.00009 0.00000 -0.00424 -0.00426 1.76600 D1 -2.01709 0.00009 0.00000 0.00104 0.00105 -2.01605 D2 0.00085 0.00000 0.00000 0.00054 0.00055 0.00140 D3 2.09788 0.00005 0.00000 0.00082 0.00086 2.09874 D4 0.00046 0.00001 0.00000 0.00111 0.00111 0.00157 D5 2.01840 -0.00009 0.00000 0.00061 0.00061 2.01901 D6 -2.16775 -0.00003 0.00000 0.00089 0.00092 -2.16683 D7 2.16900 0.00002 0.00000 -0.00006 -0.00009 2.16891 D8 -2.09625 -0.00008 0.00000 -0.00056 -0.00059 -2.09683 D9 0.00078 -0.00002 0.00000 -0.00028 -0.00027 0.00051 D10 -1.63196 0.00006 0.00000 -0.00172 -0.00173 -1.63369 D11 1.13230 0.00004 0.00000 0.00604 0.00604 1.13834 D12 2.90804 0.00010 0.00000 0.01609 0.01613 2.92417 D13 -0.61088 0.00007 0.00000 0.02385 0.02389 -0.58699 D14 0.30880 0.00017 0.00000 -0.01006 -0.01009 0.29871 D15 3.07306 0.00014 0.00000 -0.00231 -0.00233 3.07074 D16 1.63149 -0.00009 0.00000 0.00321 0.00322 1.63471 D17 -1.13392 -0.00001 0.00000 -0.00413 -0.00413 -1.13804 D18 -0.30913 -0.00017 0.00000 0.01044 0.01047 -0.29866 D19 -3.07454 -0.00010 0.00000 0.00310 0.00313 -3.07141 D20 -2.90868 -0.00010 0.00000 -0.01466 -0.01469 -2.92338 D21 0.60910 -0.00003 0.00000 -0.02200 -0.02204 0.58706 D22 -3.08059 0.00051 0.00000 -0.00082 -0.00083 -3.08142 D23 0.58717 0.00033 0.00000 0.00163 0.00164 0.58881 D24 -0.31691 0.00049 0.00000 0.00737 0.00736 -0.30955 D25 -2.93233 0.00030 0.00000 0.00982 0.00983 -2.92250 D26 -0.58663 -0.00033 0.00000 -0.00310 -0.00311 -0.58974 D27 3.08194 -0.00057 0.00000 -0.00077 -0.00077 3.08117 D28 2.93179 -0.00027 0.00000 -0.01093 -0.01094 2.92086 D29 0.31718 -0.00051 0.00000 -0.00861 -0.00860 0.30858 D30 -1.13110 0.00023 0.00000 -0.00886 -0.00886 -1.13996 D31 1.63258 0.00021 0.00000 -0.00067 -0.00067 1.63192 D32 -0.00004 0.00000 0.00000 0.00056 0.00056 0.00052 D33 2.09279 0.00004 0.00000 0.00345 0.00345 2.09624 D34 -2.17585 0.00007 0.00000 0.00522 0.00521 -2.17064 D35 2.17591 -0.00007 0.00000 -0.00519 -0.00518 2.17072 D36 -2.01445 -0.00004 0.00000 -0.00230 -0.00229 -2.01674 D37 0.00009 0.00000 0.00000 -0.00054 -0.00053 -0.00044 D38 -2.09272 -0.00004 0.00000 -0.00320 -0.00321 -2.09592 D39 0.00011 -0.00001 0.00000 -0.00031 -0.00031 -0.00020 D40 2.01465 0.00003 0.00000 0.00145 0.00144 2.01610 D41 1.13232 -0.00028 0.00000 0.00634 0.00633 1.13866 D42 -1.63244 -0.00023 0.00000 -0.00149 -0.00149 -1.63393 Item Value Threshold Converged? Maximum Force 0.001826 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.018825 0.001800 NO RMS Displacement 0.005086 0.001200 NO Predicted change in Energy= 6.104586D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674549 0.104278 0.853245 2 6 0 -0.880761 -0.391119 -0.548474 3 1 0 1.418904 0.053706 0.080546 4 1 0 0.382840 1.098725 1.134560 5 1 0 -1.462847 0.511115 -0.530939 6 1 0 -0.169322 -0.453699 -1.350738 7 6 0 0.598170 -0.918306 1.778335 8 1 0 -0.007078 -0.751766 2.652821 9 6 0 0.883338 -2.227006 1.440358 10 1 0 0.759594 -3.003612 2.171656 11 1 0 1.642313 -2.419275 0.704969 12 6 0 -1.409202 -1.557113 -0.030100 13 1 0 -2.261786 -1.468966 0.621072 14 6 0 -0.668284 -2.720692 0.043264 15 1 0 0.053757 -2.924512 -0.725461 16 1 0 -1.092794 -3.593319 0.503204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.151563 0.000000 3 H 1.074097 2.425282 0.000000 4 H 1.073852 2.578551 1.810094 0.000000 5 H 2.578749 1.073852 2.981212 2.554552 0.000000 6 H 2.425076 1.074100 2.197383 2.981880 1.810012 7 C 1.381052 2.806992 2.121532 2.128199 3.409367 8 H 2.106159 3.337915 3.049395 2.425175 3.721621 9 C 2.413127 3.230786 2.708795 3.377055 4.109490 10 H 3.377043 4.112784 3.762263 4.248139 4.959493 11 H 2.706819 3.471374 2.560361 3.761269 4.444848 12 C 2.807585 1.381124 3.256556 3.409006 2.128681 13 H 3.339321 2.106376 4.019723 3.721660 2.426139 14 C 3.231056 2.412925 3.472035 4.108982 3.377220 15 H 3.471493 2.706054 3.373878 4.444594 3.760513 16 H 4.113180 3.377138 4.448376 4.958970 4.248854 6 7 8 9 10 6 H 0.000000 7 C 3.255150 0.000000 8 H 4.017916 1.076469 0.000000 9 C 3.470292 1.381393 2.106950 0.000000 10 H 4.446594 2.128205 2.426955 1.073883 0.000000 11 H 3.372157 2.120202 3.048803 1.074155 1.808816 12 C 2.121063 2.776338 3.132507 2.804771 3.412296 13 H 3.049132 3.133980 3.118667 3.337313 3.726685 14 C 2.707667 2.804099 3.335213 2.145490 2.578552 15 H 2.558447 3.254266 4.017128 2.421878 2.982910 16 H 3.761264 3.411892 3.724789 2.578791 2.561801 11 12 13 14 15 11 H 0.000000 12 C 3.255056 0.000000 13 H 4.018969 1.076427 0.000000 14 C 2.422306 1.381396 2.107114 0.000000 15 H 2.196567 2.119801 3.048525 1.074163 0.000000 16 H 2.983270 2.128535 2.427614 1.073885 1.808728 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 -1.076310 1.206271 0.179045 2 6 0 1.075253 1.206663 0.179650 3 1 0 -1.099652 1.280998 1.250285 4 1 0 -1.277707 2.123458 -0.341882 5 1 0 1.276844 2.124699 -0.339702 6 1 0 1.097731 1.279902 1.251014 7 6 0 -1.387946 -0.000603 -0.415634 8 1 0 -1.558192 -0.000400 -1.478556 9 6 0 -1.072518 -1.206853 0.179103 10 1 0 -1.280372 -2.124678 -0.338217 11 1 0 -1.098084 -1.279363 1.250502 12 6 0 1.388392 0.000292 -0.415425 13 1 0 1.560475 0.001031 -1.478008 14 6 0 1.072972 -1.206261 0.178709 15 1 0 1.098483 -1.278545 1.250133 16 1 0 1.281429 -2.124152 -0.338255 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5318666 3.7475665 2.3763701 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 228.6955952812 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) = -231.602785016 A.U. after 11 cycles Convg = 0.3331D-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 -0.000666939 -0.000704492 0.000683583 2 6 -0.000360505 -0.000718623 0.000841894 3 1 0.000079543 -0.000000727 0.000113378 4 1 0.000166130 0.000023106 -0.000048530 5 1 0.000003457 -0.000049282 -0.000127363 6 1 -0.000080915 -0.000008749 -0.000059893 7 6 0.000582585 0.001216068 -0.000470690 8 1 0.000271940 -0.000007117 0.000048094 9 6 -0.000893007 -0.000599512 -0.000689072 10 1 -0.000186690 -0.000084909 -0.000111435 11 1 0.000199314 0.000026467 0.000112659 12 6 -0.000038987 0.001108513 -0.000939958 13 1 -0.000047817 -0.000092132 -0.000188045 14 6 0.000956129 -0.000054337 0.000795895 15 1 -0.000089920 -0.000105046 -0.000152178 16 1 0.000105682 0.000050770 0.000191664 ------------------------------------------------------------------- Cartesian Forces: Max 0.001216068 RMS 0.000467725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001014976 RMS 0.000209756 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 Eigenvalues --- -0.09204 0.00574 0.01392 0.01429 0.01921 Eigenvalues --- 0.02257 0.02895 0.04043 0.05227 0.05448 Eigenvalues --- 0.06267 0.06342 0.06399 0.06543 0.07065 Eigenvalues --- 0.07835 0.07898 0.08164 0.08265 0.08664 Eigenvalues --- 0.09556 0.09875 0.14204 0.14976 0.15156 Eigenvalues --- 0.15836 0.19241 0.26737 0.34443 0.34445 Eigenvalues --- 0.34445 0.34449 0.34451 0.34451 0.34455 Eigenvalues --- 0.34493 0.34617 0.35644 0.38138 0.39691 Eigenvalues --- 0.40508 0.461341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.64068 -0.00786 -0.00222 -0.17042 -0.00239 R6 R7 R8 R9 R10 1 -0.00712 -0.17699 -0.02531 0.12930 0.00362 R11 R12 R13 R14 R15 1 0.00224 -0.02209 0.13531 0.00275 0.00331 R16 A1 A2 A3 A4 1 -0.52055 -0.08300 0.03446 -0.10865 0.01230 A5 A6 A7 A8 A9 1 0.01388 0.05118 0.04490 -0.08886 -0.11835 A10 A11 A12 A13 A14 1 0.01369 0.04206 0.02490 -0.03334 0.09159 A15 A16 A17 A18 A19 1 -0.05044 -0.01999 -0.03141 -0.00383 -0.03849 A20 A21 A22 A23 A24 1 0.08462 -0.03883 -0.02751 -0.02797 -0.00322 A25 A26 A27 A28 A29 1 0.07961 0.02274 0.00302 0.09554 -0.00279 A30 D1 D2 D3 D4 1 0.01913 -0.00104 -0.00158 -0.01960 -0.00289 D5 D6 D7 D8 D9 1 -0.00343 -0.02145 0.02523 0.02469 0.00667 D10 D11 D12 D13 D14 1 -0.08322 -0.07123 0.07589 0.08788 -0.09249 D15 D16 D17 D18 D19 1 -0.08049 0.08487 0.07190 0.09224 0.07926 D20 D21 D22 D23 D24 1 -0.08328 -0.09626 -0.10198 0.01354 -0.08653 D25 D26 D27 D28 D29 1 0.02899 -0.01170 0.11063 -0.02476 0.09756 D30 D31 D32 D33 D34 1 -0.02727 -0.01182 -0.00055 -0.01436 -0.01600 D35 D36 D37 D38 D39 1 0.01872 0.00490 0.00326 0.01823 0.00442 D40 D41 D42 1 0.00278 0.03288 0.01982 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.62780 0.64068 0.00101 -0.09204 2 R2 -0.00444 -0.00786 -0.00001 0.00574 3 R3 -0.00549 -0.00222 0.00013 0.01392 4 R4 -0.04934 -0.17042 -0.00048 0.01429 5 R5 -0.00549 -0.00239 -0.00012 0.01921 6 R6 -0.00444 -0.00712 -0.00049 0.02257 7 R7 -0.05190 -0.17699 -0.00017 0.02895 8 R8 -0.00105 -0.02531 0.00006 0.04043 9 R9 0.04594 0.12930 0.00004 0.05227 10 R10 0.00283 0.00362 -0.00047 0.05448 11 R11 0.00181 0.00224 -0.00006 0.06267 12 R12 -0.00105 -0.02209 0.00028 0.06342 13 R13 0.04385 0.13531 -0.00015 0.06399 14 R14 0.00181 0.00275 0.00002 0.06543 15 R15 0.00284 0.00331 -0.00018 0.07065 16 R16 -0.55509 -0.52055 -0.00001 0.07835 17 A1 -0.01712 -0.08300 0.00003 0.07898 18 A2 -0.03258 0.03446 -0.00013 0.08164 19 A3 -0.08980 -0.10865 -0.00001 0.08265 20 A4 0.01980 0.01230 0.00001 0.08664 21 A5 0.01561 0.01388 0.00019 0.09556 22 A6 0.03503 0.05118 -0.00019 0.09875 23 A7 -0.01798 0.04490 -0.00003 0.14204 24 A8 -0.02208 -0.08886 0.00003 0.14976 25 A9 -0.10017 -0.11835 -0.00003 0.15156 26 A10 0.02121 0.01369 -0.00003 0.15836 27 A11 0.03208 0.04206 0.00000 0.19241 28 A12 0.01793 0.02490 -0.00033 0.26737 29 A13 0.00509 -0.03334 0.00012 0.34443 30 A14 -0.00014 0.09159 0.00001 0.34445 31 A15 -0.00895 -0.05044 -0.00002 0.34445 32 A16 -0.04198 -0.01999 0.00005 0.34449 33 A17 -0.01172 -0.03141 0.00000 0.34451 34 A18 -0.01849 -0.00383 -0.00001 0.34451 35 A19 0.00767 -0.03849 0.00002 0.34455 36 A20 -0.00600 0.08462 -0.00001 0.34493 37 A21 -0.00614 -0.03883 0.00002 0.34617 38 A22 -0.01278 -0.02751 0.00001 0.35644 39 A23 -0.04502 -0.02797 0.00004 0.38138 40 A24 -0.02009 -0.00322 -0.00088 0.39691 41 A25 0.11614 0.07961 0.00087 0.40508 42 A26 0.03576 0.02274 -0.00045 0.46134 43 A27 -0.01402 0.00302 0.000001000.00000 44 A28 0.14219 0.09554 0.000001000.00000 45 A29 -0.02264 -0.00279 0.000001000.00000 46 A30 0.02787 0.01913 0.000001000.00000 47 D1 -0.01077 -0.00104 0.000001000.00000 48 D2 0.00399 -0.00158 0.000001000.00000 49 D3 0.00041 -0.01960 0.000001000.00000 50 D4 0.00196 -0.00289 0.000001000.00000 51 D5 0.01672 -0.00343 0.000001000.00000 52 D6 0.01314 -0.02145 0.000001000.00000 53 D7 -0.00782 0.02523 0.000001000.00000 54 D8 0.00694 0.02469 0.000001000.00000 55 D9 0.00336 0.00667 0.000001000.00000 56 D10 -0.07092 -0.08322 0.000001000.00000 57 D11 -0.08494 -0.07123 0.000001000.00000 58 D12 -0.00190 0.07589 0.000001000.00000 59 D13 -0.01592 0.08788 0.000001000.00000 60 D14 -0.15770 -0.09249 0.000001000.00000 61 D15 -0.17172 -0.08049 0.000001000.00000 62 D16 0.08153 0.08487 0.000001000.00000 63 D17 0.09634 0.07190 0.000001000.00000 64 D18 0.15893 0.09224 0.000001000.00000 65 D19 0.17374 0.07926 0.000001000.00000 66 D20 0.00129 -0.08328 0.000001000.00000 67 D21 0.01610 -0.09626 0.000001000.00000 68 D22 -0.12980 -0.10198 0.000001000.00000 69 D23 0.02509 0.01354 0.000001000.00000 70 D24 -0.14100 -0.08653 0.000001000.00000 71 D25 0.01389 0.02899 0.000001000.00000 72 D26 -0.03162 -0.01170 0.000001000.00000 73 D27 0.13527 0.11063 0.000001000.00000 74 D28 -0.01958 -0.02476 0.000001000.00000 75 D29 0.14732 0.09756 0.000001000.00000 76 D30 -0.02365 -0.02727 0.000001000.00000 77 D31 -0.03485 -0.01182 0.000001000.00000 78 D32 0.00129 -0.00055 0.000001000.00000 79 D33 0.00476 -0.01436 0.000001000.00000 80 D34 -0.01772 -0.01600 0.000001000.00000 81 D35 0.01636 0.01872 0.000001000.00000 82 D36 0.01982 0.00490 0.000001000.00000 83 D37 -0.00265 0.00326 0.000001000.00000 84 D38 -0.00153 0.01823 0.000001000.00000 85 D39 0.00193 0.00442 0.000001000.00000 86 D40 -0.02054 0.00278 0.000001000.00000 87 D41 0.02193 0.03288 0.000001000.00000 88 D42 0.03398 0.01982 0.000001000.00000 RFO step: Lambda0=1.102049800D-05 Lambda=-4.16386616D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00360259 RMS(Int)= 0.00001208 Iteration 2 RMS(Cart)= 0.00001863 RMS(Int)= 0.00000400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06587 0.00024 0.00000 -0.01573 -0.01573 4.05014 R2 2.02975 -0.00003 0.00000 0.00017 0.00017 2.02992 R3 2.02929 -0.00004 0.00000 0.00008 0.00008 2.02937 R4 2.60981 -0.00098 0.00000 0.00042 0.00042 2.61023 R5 2.02929 -0.00005 0.00000 0.00007 0.00007 2.02935 R6 2.02975 -0.00001 0.00000 0.00021 0.00021 2.02997 R7 2.60995 -0.00101 0.00000 0.00053 0.00053 2.61047 R8 2.03423 -0.00011 0.00000 0.00018 0.00018 2.03442 R9 2.61045 0.00042 0.00000 -0.00007 -0.00007 2.61038 R10 2.02934 0.00001 0.00000 0.00013 0.00013 2.02947 R11 2.02986 0.00006 0.00000 0.00027 0.00027 2.03013 R12 2.03415 -0.00008 0.00000 0.00022 0.00022 2.03437 R13 2.61046 0.00047 0.00000 -0.00011 -0.00011 2.61035 R14 2.02987 0.00007 0.00000 0.00029 0.00029 2.03017 R15 2.02935 0.00000 0.00000 0.00010 0.00010 2.02945 R16 4.05439 -0.00083 0.00000 -0.00802 -0.00802 4.04637 A1 1.59224 -0.00005 0.00000 0.00153 0.00154 1.59377 A2 1.75944 0.00013 0.00000 0.00138 0.00138 1.76082 A3 1.79870 0.00006 0.00000 0.00477 0.00477 1.80347 A4 2.00459 -0.00003 0.00000 -0.00139 -0.00140 2.00319 A5 2.07756 -0.00009 0.00000 -0.00086 -0.00088 2.07668 A6 2.08885 0.00004 0.00000 -0.00163 -0.00165 2.08720 A7 1.75966 0.00012 0.00000 0.00124 0.00124 1.76091 A8 1.59202 -0.00006 0.00000 0.00156 0.00156 1.59358 A9 1.79922 0.00007 0.00000 0.00498 0.00498 1.80420 A10 2.00444 -0.00002 0.00000 -0.00144 -0.00145 2.00299 A11 2.08954 0.00001 0.00000 -0.00173 -0.00174 2.08780 A12 2.07668 -0.00005 0.00000 -0.00076 -0.00078 2.07590 A13 2.04958 0.00002 0.00000 0.00059 0.00059 2.05017 A14 2.12489 -0.00003 0.00000 -0.00180 -0.00181 2.12308 A15 2.05036 -0.00002 0.00000 0.00036 0.00036 2.05072 A16 2.08831 0.00003 0.00000 -0.00181 -0.00181 2.08650 A17 2.07481 -0.00006 0.00000 0.00027 0.00026 2.07507 A18 2.00225 0.00000 0.00000 -0.00109 -0.00110 2.00115 A19 2.04988 0.00003 0.00000 0.00070 0.00070 2.05058 A20 2.12449 -0.00005 0.00000 -0.00175 -0.00176 2.12273 A21 2.05067 -0.00001 0.00000 0.00023 0.00023 2.05090 A22 2.07414 -0.00002 0.00000 0.00036 0.00035 2.07449 A23 2.08884 0.00001 0.00000 -0.00178 -0.00178 2.08706 A24 2.00208 0.00000 0.00000 -0.00102 -0.00102 2.00106 A25 1.80084 0.00015 0.00000 0.00356 0.00356 1.80440 A26 1.76573 -0.00011 0.00000 -0.00077 -0.00077 1.76496 A27 1.59480 -0.00001 0.00000 0.00241 0.00241 1.59721 A28 1.80149 0.00014 0.00000 0.00326 0.00326 1.80475 A29 1.59435 -0.00001 0.00000 0.00250 0.00250 1.59685 A30 1.76600 -0.00012 0.00000 -0.00092 -0.00092 1.76508 D1 -2.01605 0.00001 0.00000 0.00046 0.00047 -2.01558 D2 0.00140 -0.00002 0.00000 -0.00053 -0.00053 0.00087 D3 2.09874 -0.00008 0.00000 -0.00009 -0.00009 2.09865 D4 0.00157 -0.00002 0.00000 -0.00046 -0.00046 0.00111 D5 2.01901 -0.00004 0.00000 -0.00145 -0.00145 2.01755 D6 -2.16683 -0.00011 0.00000 -0.00101 -0.00101 -2.16785 D7 2.16891 0.00010 0.00000 0.00017 0.00017 2.16908 D8 -2.09683 0.00008 0.00000 -0.00082 -0.00083 -2.09766 D9 0.00051 0.00002 0.00000 -0.00039 -0.00038 0.00012 D10 -1.63369 -0.00012 0.00000 -0.00467 -0.00466 -1.63835 D11 1.13834 -0.00023 0.00000 -0.00717 -0.00717 1.13117 D12 2.92417 -0.00008 0.00000 -0.00906 -0.00906 2.91511 D13 -0.58699 -0.00018 0.00000 -0.01157 -0.01157 -0.59856 D14 0.29871 0.00010 0.00000 -0.00038 -0.00039 0.29832 D15 3.07074 -0.00001 0.00000 -0.00289 -0.00290 3.06784 D16 1.63471 0.00010 0.00000 0.00498 0.00497 1.63968 D17 -1.13804 0.00021 0.00000 0.00742 0.00742 -1.13062 D18 -0.29866 -0.00010 0.00000 0.00076 0.00077 -0.29790 D19 -3.07141 0.00001 0.00000 0.00321 0.00322 -3.06819 D20 -2.92338 0.00006 0.00000 0.00955 0.00955 -2.91383 D21 0.58706 0.00016 0.00000 0.01200 0.01200 0.59906 D22 -3.08142 0.00021 0.00000 0.00748 0.00748 -3.07394 D23 0.58881 0.00025 0.00000 0.01324 0.01324 0.60205 D24 -0.30955 0.00011 0.00000 0.00501 0.00502 -0.30453 D25 -2.92250 0.00015 0.00000 0.01078 0.01077 -2.91173 D26 -0.58974 -0.00022 0.00000 -0.01295 -0.01295 -0.60269 D27 3.08117 -0.00020 0.00000 -0.00762 -0.00762 3.07354 D28 2.92086 -0.00013 0.00000 -0.01060 -0.01060 2.91026 D29 0.30858 -0.00010 0.00000 -0.00526 -0.00527 0.30331 D30 -1.13996 0.00019 0.00000 0.00816 0.00816 -1.13180 D31 1.63192 0.00009 0.00000 0.00570 0.00570 1.63761 D32 0.00052 -0.00001 0.00000 -0.00033 -0.00033 0.00019 D33 2.09624 -0.00002 0.00000 0.00129 0.00130 2.09754 D34 -2.17064 -0.00003 0.00000 0.00071 0.00071 -2.16993 D35 2.17072 0.00004 0.00000 -0.00122 -0.00123 2.16950 D36 -2.01674 0.00003 0.00000 0.00040 0.00040 -2.01633 D37 -0.00044 0.00002 0.00000 -0.00018 -0.00018 -0.00062 D38 -2.09592 0.00002 0.00000 -0.00188 -0.00189 -2.09781 D39 -0.00020 0.00002 0.00000 -0.00026 -0.00026 -0.00046 D40 2.01610 0.00000 0.00000 -0.00084 -0.00085 2.01525 D41 1.13866 -0.00016 0.00000 -0.00792 -0.00792 1.13074 D42 -1.63393 -0.00006 0.00000 -0.00557 -0.00557 -1.63950 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.015841 0.001800 NO RMS Displacement 0.003605 0.001200 NO Predicted change in Energy=-1.536141D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671314 0.103028 0.850967 2 6 0 -0.878200 -0.390406 -0.545101 3 1 0 1.416596 0.054168 0.078925 4 1 0 0.380617 1.097462 1.133541 5 1 0 -1.461604 0.511021 -0.527713 6 1 0 -0.168305 -0.451489 -1.348997 7 6 0 0.600884 -0.917736 1.778866 8 1 0 0.001305 -0.749914 2.657124 9 6 0 0.881593 -2.226832 1.438858 10 1 0 0.755928 -3.002706 2.170703 11 1 0 1.642740 -2.420998 0.706004 12 6 0 -1.409975 -1.557877 -0.032752 13 1 0 -2.266818 -1.472039 0.613309 14 6 0 -0.666696 -2.719644 0.044272 15 1 0 0.053699 -2.926315 -0.725453 16 1 0 -1.091687 -3.591282 0.505766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.143240 0.000000 3 H 1.074189 2.419327 0.000000 4 H 1.073895 2.572199 1.809400 0.000000 5 H 2.572267 1.073887 2.976703 2.549011 0.000000 6 H 2.419150 1.074211 2.192387 2.977172 1.809297 7 C 1.381273 2.804744 2.121270 2.127436 3.408153 8 H 2.106805 3.340213 3.049050 2.424455 3.724681 9 C 2.412070 3.225744 2.708987 3.375667 4.105340 10 H 3.375566 4.107320 3.762512 4.245932 4.954309 11 H 2.708392 3.470404 2.563361 3.762353 4.444743 12 C 2.805589 1.381403 3.255866 3.408413 2.127907 13 H 3.342146 2.107156 4.022737 3.725841 2.425454 14 C 3.226221 2.411937 3.469199 4.105322 3.375831 15 H 3.470370 2.707729 3.374581 4.444493 3.761718 16 H 4.107951 3.375723 4.445558 4.954402 4.246623 6 7 8 9 10 6 H 0.000000 7 C 3.254622 0.000000 8 H 4.020799 1.076566 0.000000 9 C 3.467890 1.381353 2.107218 0.000000 10 H 4.444232 2.127128 2.425105 1.073950 0.000000 11 H 3.373704 2.120447 3.048557 1.074300 1.808358 12 C 2.120929 2.781240 3.143238 2.804357 3.410848 13 H 3.048922 3.144756 3.137359 3.341217 3.728996 14 C 2.708157 2.804006 3.339620 2.141246 2.574042 15 H 2.561808 3.256596 4.022598 2.420522 2.981054 16 H 3.761792 3.410781 3.727780 2.574144 2.555801 11 12 13 14 15 11 H 0.000000 12 C 3.257270 0.000000 13 H 4.024147 1.076542 0.000000 14 C 2.420862 1.381339 2.107299 0.000000 15 H 2.197605 2.120094 3.048279 1.074318 0.000000 16 H 2.981065 2.127451 2.425632 1.073940 1.808311 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 -1.073041 1.205044 0.178668 2 6 0 1.070198 1.206929 0.178919 3 1 0 -1.097912 1.280959 1.249882 4 1 0 -1.276629 2.121782 -0.342287 5 1 0 1.272380 2.124579 -0.340961 6 1 0 1.094475 1.281958 1.250232 7 6 0 -1.390399 -0.001385 -0.414398 8 1 0 -1.567512 -0.001280 -1.476296 9 6 0 -1.069489 -1.207023 0.178553 10 1 0 -1.275851 -2.124150 -0.340737 11 1 0 -1.097769 -1.282402 1.249831 12 6 0 1.390839 0.001233 -0.414175 13 1 0 1.569846 0.001693 -1.475730 14 6 0 1.071756 -1.205008 0.178504 15 1 0 1.099834 -1.279844 1.249844 16 1 0 1.279949 -2.122038 -0.340205 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5363053 3.7527751 2.3786233 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 228.7803046827 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) = -231.602798010 A.U. after 10 cycles Convg = 0.7498D-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 -0.000381067 -0.000001354 0.000474690 2 6 -0.000440097 -0.000141441 0.000330298 3 1 0.000017293 -0.000059393 0.000092665 4 1 0.000232856 0.000107133 -0.000054386 5 1 -0.000033123 0.000008085 -0.000227884 6 1 -0.000041993 -0.000044225 0.000033253 7 6 0.000059274 0.000625151 -0.000490337 8 1 0.000058186 -0.000063054 -0.000178839 9 6 -0.000227304 -0.000673220 0.000024190 10 1 -0.000033778 -0.000132965 -0.000088566 11 1 -0.000117756 0.000058306 -0.000096866 12 6 0.000201158 0.000794566 -0.000299218 13 1 0.000209693 0.000016252 -0.000008574 14 6 0.000308992 -0.000528645 0.000323246 15 1 0.000102073 0.000093454 0.000109365 16 1 0.000085593 -0.000058648 0.000056962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794566 RMS 0.000265966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000630955 RMS 0.000152828 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 Eigenvalues --- -0.09891 0.00572 0.01299 0.01388 0.01936 Eigenvalues --- 0.02346 0.03485 0.04062 0.05235 0.05542 Eigenvalues --- 0.06259 0.06382 0.06449 0.06561 0.07032 Eigenvalues --- 0.07836 0.07913 0.08179 0.08276 0.08666 Eigenvalues --- 0.09577 0.09913 0.14390 0.14961 0.15194 Eigenvalues --- 0.15900 0.19266 0.26711 0.34443 0.34445 Eigenvalues --- 0.34445 0.34450 0.34451 0.34451 0.34459 Eigenvalues --- 0.34492 0.34617 0.35677 0.38140 0.39664 Eigenvalues --- 0.40504 0.461861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.60430 -0.00837 -0.00155 -0.16997 -0.00171 R6 R7 R8 R9 R10 1 -0.00758 -0.17686 -0.02599 0.13539 0.00465 R11 R12 R13 R14 R15 1 0.00250 -0.02270 0.14175 0.00303 0.00426 R16 A1 A2 A3 A4 1 -0.54933 -0.08827 0.03667 -0.09869 0.00967 A5 A6 A7 A8 A9 1 0.01571 0.04946 0.04688 -0.09483 -0.10611 A10 A11 A12 A13 A14 1 0.01038 0.04070 0.02631 -0.03289 0.09488 A15 A16 A17 A18 A19 1 -0.05343 -0.02856 -0.02859 -0.00837 -0.03763 A20 A21 A22 A23 A24 1 0.08778 -0.04205 -0.02529 -0.03566 -0.00743 A25 A26 A27 A28 A29 1 0.08810 0.01434 0.02284 0.10455 0.01608 A30 D1 D2 D3 D4 1 0.00985 0.00205 -0.00307 -0.02050 -0.00352 D5 D6 D7 D8 D9 1 -0.00864 -0.02607 0.02735 0.02223 0.00480 D10 D11 D12 D13 D14 1 -0.10544 -0.09210 0.05352 0.06685 -0.10553 D15 D16 D17 D18 D19 1 -0.09219 0.11096 0.09648 0.10772 0.09324 D20 D21 D22 D23 D24 1 -0.05661 -0.07109 -0.07016 0.06624 -0.05264 D25 D26 D27 D28 D29 1 0.08376 -0.06519 0.07667 -0.08057 0.06130 D30 D31 D32 D33 D34 1 -0.00416 0.01336 -0.00128 -0.00532 -0.00803 D35 D36 D37 D38 D39 1 0.00853 0.00449 0.00178 0.00697 0.00293 D40 D41 D42 1 0.00022 0.00801 -0.00736 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.62687 0.60430 0.00074 -0.09891 2 R2 -0.00445 -0.00837 -0.00001 0.00572 3 R3 -0.00551 -0.00155 -0.00012 0.01299 4 R4 -0.04933 -0.16997 0.00001 0.01388 5 R5 -0.00551 -0.00171 -0.00002 0.01936 6 R6 -0.00445 -0.00758 0.00014 0.02346 7 R7 -0.05190 -0.17686 0.00019 0.03485 8 R8 -0.00106 -0.02599 0.00001 0.04062 9 R9 0.04588 0.13539 0.00002 0.05235 10 R10 0.00282 0.00465 0.00045 0.05542 11 R11 0.00180 0.00250 -0.00003 0.06259 12 R12 -0.00106 -0.02270 0.00012 0.06382 13 R13 0.04378 0.14175 -0.00029 0.06449 14 R14 0.00180 0.00303 0.00001 0.06561 15 R15 0.00282 0.00426 -0.00010 0.07032 16 R16 -0.55590 -0.54933 0.00001 0.07836 17 A1 -0.01726 -0.08827 -0.00006 0.07913 18 A2 -0.03267 0.03667 -0.00010 0.08179 19 A3 -0.08950 -0.09869 0.00000 0.08276 20 A4 0.02003 0.00967 0.00000 0.08666 21 A5 0.01609 0.01571 0.00003 0.09577 22 A6 0.03545 0.04946 -0.00018 0.09913 23 A7 -0.01812 0.04688 -0.00044 0.14390 24 A8 -0.02218 -0.09483 0.00003 0.14961 25 A9 -0.09987 -0.10611 -0.00027 0.15194 26 A10 0.02142 0.01038 0.00001 0.15900 27 A11 0.03250 0.04070 -0.00004 0.19266 28 A12 0.01845 0.02631 0.00034 0.26711 29 A13 0.00503 -0.03289 0.00001 0.34443 30 A14 -0.00027 0.09488 0.00000 0.34445 31 A15 -0.00890 -0.05343 0.00000 0.34445 32 A16 -0.04229 -0.02856 0.00002 0.34450 33 A17 -0.01211 -0.02859 0.00000 0.34451 34 A18 -0.01873 -0.00837 0.00000 0.34451 35 A19 0.00762 -0.03763 -0.00010 0.34459 36 A20 -0.00616 0.08778 -0.00001 0.34492 37 A21 -0.00608 -0.04205 0.00000 0.34617 38 A22 -0.01321 -0.02529 -0.00035 0.35677 39 A23 -0.04530 -0.03566 0.00002 0.38140 40 A24 -0.02030 -0.00743 -0.00047 0.39664 41 A25 0.11649 0.08810 0.00056 0.40504 42 A26 0.03589 0.01434 0.00017 0.46186 43 A27 -0.01422 0.02284 0.000001000.00000 44 A28 0.14250 0.10455 0.000001000.00000 45 A29 -0.02284 0.01608 0.000001000.00000 46 A30 0.02803 0.00985 0.000001000.00000 47 D1 -0.01088 0.00205 0.000001000.00000 48 D2 0.00398 -0.00307 0.000001000.00000 49 D3 0.00035 -0.02050 0.000001000.00000 50 D4 0.00194 -0.00352 0.000001000.00000 51 D5 0.01681 -0.00864 0.000001000.00000 52 D6 0.01318 -0.02607 0.000001000.00000 53 D7 -0.00792 0.02735 0.000001000.00000 54 D8 0.00695 0.02223 0.000001000.00000 55 D9 0.00332 0.00480 0.000001000.00000 56 D10 -0.07125 -0.10544 0.000001000.00000 57 D11 -0.08557 -0.09210 0.000001000.00000 58 D12 -0.00239 0.05352 0.000001000.00000 59 D13 -0.01672 0.06685 0.000001000.00000 60 D14 -0.15769 -0.10553 0.000001000.00000 61 D15 -0.17201 -0.09219 0.000001000.00000 62 D16 0.08182 0.11096 0.000001000.00000 63 D17 0.09693 0.09648 0.000001000.00000 64 D18 0.15894 0.10772 0.000001000.00000 65 D19 0.17405 0.09324 0.000001000.00000 66 D20 0.00180 -0.05661 0.000001000.00000 67 D21 0.01691 -0.07109 0.000001000.00000 68 D22 -0.12907 -0.07016 0.000001000.00000 69 D23 0.02589 0.06624 0.000001000.00000 70 D24 -0.14057 -0.05264 0.000001000.00000 71 D25 0.01439 0.08376 0.000001000.00000 72 D26 -0.03243 -0.06519 0.000001000.00000 73 D27 0.13453 0.07667 0.000001000.00000 74 D28 -0.02009 -0.08057 0.000001000.00000 75 D29 0.14687 0.06130 0.000001000.00000 76 D30 -0.02289 -0.00416 0.000001000.00000 77 D31 -0.03439 0.01336 0.000001000.00000 78 D32 0.00125 -0.00128 0.000001000.00000 79 D33 0.00489 -0.00532 0.000001000.00000 80 D34 -0.01778 -0.00803 0.000001000.00000 81 D35 0.01638 0.00853 0.000001000.00000 82 D36 0.02002 0.00449 0.000001000.00000 83 D37 -0.00265 0.00178 0.000001000.00000 84 D38 -0.00170 0.00697 0.000001000.00000 85 D39 0.00193 0.00293 0.000001000.00000 86 D40 -0.02073 0.00022 0.000001000.00000 87 D41 0.02118 0.00801 0.000001000.00000 88 D42 0.03352 -0.00736 0.000001000.00000 RFO step: Lambda0=5.489279564D-06 Lambda=-1.29571531D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00156033 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05014 0.00011 0.00000 -0.01008 -0.01008 4.04006 R2 2.02992 -0.00005 0.00000 0.00003 0.00003 2.02996 R3 2.02937 0.00002 0.00000 0.00016 0.00016 2.02952 R4 2.61023 -0.00029 0.00000 0.00133 0.00133 2.61156 R5 2.02935 0.00002 0.00000 0.00016 0.00016 2.02951 R6 2.02997 -0.00005 0.00000 0.00002 0.00002 2.02999 R7 2.61047 -0.00038 0.00000 0.00107 0.00107 2.61155 R8 2.03442 -0.00019 0.00000 -0.00053 -0.00053 2.03388 R9 2.61038 0.00052 0.00000 -0.00020 -0.00020 2.61018 R10 2.02947 0.00004 0.00000 0.00011 0.00011 2.02958 R11 2.03013 -0.00003 0.00000 -0.00012 -0.00012 2.03002 R12 2.03437 -0.00017 0.00000 -0.00049 -0.00049 2.03388 R13 2.61035 0.00057 0.00000 -0.00013 -0.00013 2.61022 R14 2.03017 -0.00003 0.00000 -0.00013 -0.00013 2.03004 R15 2.02945 0.00004 0.00000 0.00012 0.00012 2.02957 R16 4.04637 -0.00063 0.00000 -0.00377 -0.00377 4.04260 A1 1.59377 0.00006 0.00000 0.00279 0.00279 1.59656 A2 1.76082 0.00013 0.00000 0.00232 0.00232 1.76314 A3 1.80347 -0.00011 0.00000 0.00118 0.00118 1.80465 A4 2.00319 -0.00005 0.00000 -0.00134 -0.00134 2.00185 A5 2.07668 -0.00011 0.00000 -0.00255 -0.00256 2.07412 A6 2.08720 0.00011 0.00000 0.00063 0.00062 2.08782 A7 1.76091 0.00015 0.00000 0.00237 0.00237 1.76328 A8 1.59358 0.00004 0.00000 0.00282 0.00283 1.59640 A9 1.80420 -0.00013 0.00000 0.00064 0.00064 1.80484 A10 2.00299 -0.00004 0.00000 -0.00116 -0.00117 2.00182 A11 2.08780 0.00008 0.00000 0.00015 0.00015 2.08794 A12 2.07590 -0.00007 0.00000 -0.00197 -0.00198 2.07393 A13 2.05017 -0.00016 0.00000 -0.00061 -0.00061 2.04956 A14 2.12308 0.00037 0.00000 0.00101 0.00101 2.12409 A15 2.05072 -0.00020 0.00000 -0.00053 -0.00053 2.05019 A16 2.08650 0.00013 0.00000 0.00168 0.00167 2.08817 A17 2.07507 -0.00004 0.00000 -0.00055 -0.00055 2.07452 A18 2.00115 0.00000 0.00000 0.00013 0.00013 2.00129 A19 2.05058 -0.00017 0.00000 -0.00088 -0.00088 2.04970 A20 2.12273 0.00036 0.00000 0.00112 0.00112 2.12385 A21 2.05090 -0.00017 0.00000 -0.00053 -0.00053 2.05037 A22 2.07449 -0.00002 0.00000 -0.00009 -0.00009 2.07440 A23 2.08706 0.00010 0.00000 0.00120 0.00120 2.08826 A24 2.00106 0.00000 0.00000 0.00016 0.00016 2.00122 A25 1.80440 -0.00007 0.00000 -0.00020 -0.00020 1.80420 A26 1.76496 -0.00005 0.00000 0.00003 0.00003 1.76499 A27 1.59721 -0.00006 0.00000 -0.00254 -0.00254 1.59467 A28 1.80475 -0.00004 0.00000 -0.00022 -0.00022 1.80453 A29 1.59685 -0.00007 0.00000 -0.00237 -0.00237 1.59448 A30 1.76508 -0.00006 0.00000 -0.00006 -0.00006 1.76502 D1 -2.01558 0.00000 0.00000 -0.00036 -0.00036 -2.01594 D2 0.00087 -0.00001 0.00000 -0.00064 -0.00064 0.00023 D3 2.09865 -0.00010 0.00000 -0.00177 -0.00177 2.09688 D4 0.00111 -0.00002 0.00000 -0.00083 -0.00083 0.00027 D5 2.01755 -0.00004 0.00000 -0.00111 -0.00111 2.01644 D6 -2.16785 -0.00012 0.00000 -0.00225 -0.00224 -2.17009 D7 2.16908 0.00012 0.00000 0.00129 0.00129 2.17037 D8 -2.09766 0.00010 0.00000 0.00102 0.00102 -2.09664 D9 0.00012 0.00002 0.00000 -0.00012 -0.00012 0.00001 D10 -1.63835 -0.00004 0.00000 -0.00063 -0.00063 -1.63899 D11 1.13117 -0.00004 0.00000 -0.00115 -0.00115 1.13002 D12 2.91511 -0.00001 0.00000 -0.00381 -0.00381 2.91130 D13 -0.59856 -0.00001 0.00000 -0.00433 -0.00433 -0.60289 D14 0.29832 0.00010 0.00000 0.00338 0.00338 0.30170 D15 3.06784 0.00010 0.00000 0.00286 0.00286 3.07070 D16 1.63968 0.00003 0.00000 -0.00008 -0.00008 1.63960 D17 -1.13062 0.00003 0.00000 0.00093 0.00093 -1.12969 D18 -0.29790 -0.00010 0.00000 -0.00354 -0.00354 -0.30144 D19 -3.06819 -0.00011 0.00000 -0.00254 -0.00254 -3.07073 D20 -2.91383 -0.00001 0.00000 0.00301 0.00301 -2.91082 D21 0.59906 -0.00002 0.00000 0.00402 0.00401 0.60307 D22 -3.07394 0.00007 0.00000 0.00134 0.00134 -3.07260 D23 0.60205 -0.00011 0.00000 -0.00128 -0.00128 0.60077 D24 -0.30453 0.00008 0.00000 0.00080 0.00080 -0.30373 D25 -2.91173 -0.00010 0.00000 -0.00181 -0.00181 -2.91354 D26 -0.60269 0.00013 0.00000 0.00181 0.00181 -0.60088 D27 3.07354 -0.00004 0.00000 -0.00083 -0.00083 3.07272 D28 2.91026 0.00012 0.00000 0.00288 0.00288 2.91314 D29 0.30331 -0.00004 0.00000 0.00025 0.00025 0.30356 D30 -1.13180 0.00002 0.00000 0.00204 0.00204 -1.12976 D31 1.63761 0.00003 0.00000 0.00150 0.00150 1.63911 D32 0.00019 -0.00001 0.00000 -0.00027 -0.00027 -0.00008 D33 2.09754 -0.00006 0.00000 -0.00109 -0.00109 2.09646 D34 -2.16993 -0.00008 0.00000 -0.00148 -0.00148 -2.17141 D35 2.16950 0.00009 0.00000 0.00151 0.00151 2.17101 D36 -2.01633 0.00004 0.00000 0.00070 0.00070 -2.01564 D37 -0.00062 0.00002 0.00000 0.00031 0.00031 -0.00032 D38 -2.09781 0.00007 0.00000 0.00107 0.00107 -2.09674 D39 -0.00046 0.00002 0.00000 0.00025 0.00025 -0.00021 D40 2.01525 0.00000 0.00000 -0.00014 -0.00014 2.01511 D41 1.13074 0.00002 0.00000 -0.00117 -0.00117 1.12957 D42 -1.63950 0.00001 0.00000 -0.00010 -0.00010 -1.63959 Item Value Threshold Converged? Maximum Force 0.000631 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.005549 0.001800 NO RMS Displacement 0.001561 0.001200 NO Predicted change in Energy=-3.734829D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668785 0.103024 0.849347 2 6 0 -0.876815 -0.389018 -0.543370 3 1 0 1.416364 0.053980 0.079515 4 1 0 0.380835 1.098187 1.132477 5 1 0 -1.461544 0.511688 -0.528038 6 1 0 -0.169081 -0.451000 -1.349114 7 6 0 0.600155 -0.918222 1.777901 8 1 0 0.001539 -0.750176 2.656427 9 6 0 0.880485 -2.227539 1.438865 10 1 0 0.755319 -3.004090 2.170162 11 1 0 1.639803 -2.421746 0.704217 12 6 0 -1.408658 -1.557667 -0.032249 13 1 0 -2.265370 -1.471829 0.613553 14 6 0 -0.666059 -2.719760 0.045193 15 1 0 0.056332 -2.925514 -0.722812 16 1 0 -1.090700 -3.591879 0.506245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.137907 0.000000 3 H 1.074207 2.417210 0.000000 4 H 1.073977 2.569422 1.808706 0.000000 5 H 2.569533 1.073971 2.976739 2.548657 0.000000 6 H 2.417063 1.074222 2.193085 2.976690 1.808700 7 C 1.381979 2.801749 2.120351 2.128515 3.407727 8 H 2.106823 3.337760 3.047764 2.425435 3.724745 9 C 2.413270 3.224518 2.709304 3.376977 4.105748 10 H 3.377306 4.106789 3.762922 4.248024 4.955347 11 H 2.708949 3.467250 2.563084 3.762757 4.443179 12 C 2.801942 1.381971 3.254328 3.407702 2.128576 13 H 3.338418 2.106903 4.021003 3.725140 2.425635 14 C 3.224373 2.413127 3.468617 4.105471 3.376928 15 H 3.466818 2.708648 3.372062 4.442698 3.762478 16 H 4.106802 3.377242 4.445196 4.955230 4.248121 6 7 8 9 10 6 H 0.000000 7 C 3.253958 0.000000 8 H 4.020320 1.076284 0.000000 9 C 3.468502 1.381246 2.106562 0.000000 10 H 4.445007 2.128096 2.425854 1.074008 0.000000 11 H 3.372250 2.119965 3.047815 1.074239 1.808434 12 C 2.120236 2.778644 3.141604 2.802335 3.409626 13 H 3.047718 3.142200 3.135760 3.338958 3.727656 14 C 2.708939 2.801984 3.338186 2.139253 2.572285 15 H 2.562476 3.252465 4.019248 2.416453 2.977256 16 H 3.762561 3.409479 3.727136 2.572310 2.553801 11 12 13 14 15 11 H 0.000000 12 C 3.253019 0.000000 13 H 4.020068 1.076283 0.000000 14 C 2.416636 1.381271 2.106694 0.000000 15 H 2.190337 2.119924 3.047847 1.074251 0.000000 16 H 2.977256 2.128166 2.426103 1.074003 1.808399 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 -1.068583 1.207040 0.178354 2 6 0 1.069324 1.206304 0.178398 3 1 0 -1.096255 1.282096 1.249578 4 1 0 -1.273563 2.124361 -0.341198 5 1 0 1.275094 2.123596 -0.340880 6 1 0 1.096830 1.281098 1.249660 7 6 0 -1.389226 0.000231 -0.413815 8 1 0 -1.567417 0.000610 -1.475246 9 6 0 -1.070116 -1.206229 0.178184 10 1 0 -1.277604 -2.123661 -0.340237 11 1 0 -1.095837 -1.280988 1.249510 12 6 0 1.389418 -0.000658 -0.413738 13 1 0 1.568343 -0.000406 -1.475044 14 6 0 1.069137 -1.206823 0.178288 15 1 0 1.094500 -1.281377 1.249649 16 1 0 1.276197 -2.124525 -0.339815 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5338944 3.7619020 2.3810306 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 228.8519916508 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) = -231.602801495 A.U. after 10 cycles Convg = 0.6122D-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 -0.000246097 -0.000270111 0.000031766 2 6 0.000088946 -0.000168765 0.000278254 3 1 0.000013924 0.000013528 -0.000042021 4 1 0.000118833 -0.000016206 0.000045724 5 1 -0.000047970 -0.000066206 -0.000093908 6 1 0.000033774 0.000033368 -0.000014032 7 6 0.000233538 0.000201187 -0.000018374 8 1 -0.000102983 -0.000041396 0.000014016 9 6 0.000264697 0.000136400 0.000239244 10 1 -0.000065309 0.000035360 -0.000043792 11 1 -0.000005213 0.000022603 -0.000019707 12 6 -0.000047958 0.000085801 -0.000273566 13 1 0.000019239 -0.000007253 0.000126147 14 6 -0.000290913 -0.000053985 -0.000282814 15 1 0.000008352 0.000028987 0.000002590 16 1 0.000025140 0.000066688 0.000050475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290913 RMS 0.000131019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000305766 RMS 0.000063069 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 Eigenvalues --- -0.09885 0.00570 0.01380 0.01788 0.01941 Eigenvalues --- 0.02307 0.03735 0.04040 0.05230 0.05299 Eigenvalues --- 0.06257 0.06332 0.06402 0.06568 0.07055 Eigenvalues --- 0.07834 0.07940 0.08191 0.08277 0.08669 Eigenvalues --- 0.09585 0.09854 0.14777 0.14960 0.15486 Eigenvalues --- 0.15907 0.19282 0.26807 0.34444 0.34445 Eigenvalues --- 0.34445 0.34449 0.34451 0.34451 0.34485 Eigenvalues --- 0.34493 0.34617 0.35812 0.38129 0.39481 Eigenvalues --- 0.40383 0.463831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.63574 -0.01018 -0.00122 -0.16218 -0.00158 R6 R7 R8 R9 R10 1 -0.00899 -0.16859 -0.02543 0.13148 0.00549 R11 R12 R13 R14 R15 1 0.00246 -0.02234 0.13797 0.00335 0.00485 R16 A1 A2 A3 A4 1 -0.50155 -0.09949 0.01874 -0.11050 0.02004 A5 A6 A7 A8 A9 1 0.02690 0.05029 0.02853 -0.10569 -0.11470 A10 A11 A12 A13 A14 1 0.01988 0.04472 0.03325 -0.03160 0.09245 A15 A16 A17 A18 A19 1 -0.04881 -0.03285 -0.02198 -0.00769 -0.03447 A20 A21 A22 A23 A24 1 0.08438 -0.03720 -0.02126 -0.03732 -0.00718 A25 A26 A27 A28 A29 1 0.07512 0.01279 0.03382 0.09270 0.02582 A30 D1 D2 D3 D4 1 0.00874 0.00197 0.00172 -0.01361 0.00212 D5 D6 D7 D8 D9 1 0.00187 -0.01347 0.02142 0.02117 0.00584 D10 D11 D12 D13 D14 1 -0.09035 -0.06557 0.08496 0.10973 -0.12068 D15 D16 D17 D18 D19 1 -0.09590 0.10096 0.07157 0.12472 0.09533 D20 D21 D22 D23 D24 1 -0.08207 -0.11147 -0.08437 0.04650 -0.05608 D25 D26 D27 D28 D29 1 0.07479 -0.04908 0.08820 -0.07905 0.05823 D30 D31 D32 D33 D34 1 -0.03126 -0.00297 0.00043 0.00110 0.00070 D35 D36 D37 D38 D39 1 -0.00028 0.00039 -0.00001 0.00111 0.00178 D40 D41 D42 1 0.00138 0.02989 -0.00008 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.62594 0.63574 -0.00022 -0.09885 2 R2 -0.00448 -0.01018 -0.00001 0.00570 3 R3 -0.00553 -0.00122 -0.00001 0.01380 4 R4 -0.04935 -0.16218 -0.00002 0.01788 5 R5 -0.00553 -0.00158 0.00002 0.01941 6 R6 -0.00448 -0.00899 -0.00005 0.02307 7 R7 -0.05192 -0.16859 0.00013 0.03735 8 R8 -0.00110 -0.02543 -0.00004 0.04040 9 R9 0.04582 0.13148 0.00000 0.05230 10 R10 0.00280 0.00549 -0.00001 0.05299 11 R11 0.00177 0.00246 0.00000 0.06257 12 R12 -0.00110 -0.02234 -0.00004 0.06332 13 R13 0.04374 0.13797 -0.00002 0.06402 14 R14 0.00177 0.00335 0.00000 0.06568 15 R15 0.00280 0.00485 0.00002 0.07055 16 R16 -0.55670 -0.50155 0.00000 0.07834 17 A1 -0.01753 -0.09949 0.00006 0.07940 18 A2 -0.03265 0.01874 0.00001 0.08191 19 A3 -0.08922 -0.11050 0.00000 0.08277 20 A4 0.02027 0.02004 0.00000 0.08669 21 A5 0.01635 0.02690 0.00010 0.09585 22 A6 0.03587 0.05029 -0.00004 0.09854 23 A7 -0.01817 0.02853 0.00015 0.14777 24 A8 -0.02241 -0.10569 0.00003 0.14960 25 A9 -0.09957 -0.11470 0.00021 0.15486 26 A10 0.02163 0.01988 -0.00002 0.15907 27 A11 0.03286 0.04472 0.00003 0.19282 28 A12 0.01875 0.03325 -0.00006 0.26807 29 A13 0.00500 -0.03160 0.00000 0.34444 30 A14 -0.00033 0.09245 0.00000 0.34445 31 A15 -0.00890 -0.04881 0.00000 0.34445 32 A16 -0.04222 -0.03285 0.00000 0.34449 33 A17 -0.01186 -0.02198 0.00000 0.34451 34 A18 -0.01861 -0.00769 0.00000 0.34451 35 A19 0.00753 -0.03447 0.00007 0.34485 36 A20 -0.00613 0.08438 -0.00004 0.34493 37 A21 -0.00612 -0.03720 0.00000 0.34617 38 A22 -0.01290 -0.02126 0.00013 0.35812 39 A23 -0.04524 -0.03732 0.00000 0.38129 40 A24 -0.02019 -0.00718 -0.00019 0.39481 41 A25 0.11675 0.07512 0.00008 0.40383 42 A26 0.03576 0.01279 -0.00034 0.46383 43 A27 -0.01456 0.03382 0.000001000.00000 44 A28 0.14270 0.09270 0.000001000.00000 45 A29 -0.02319 0.02582 0.000001000.00000 46 A30 0.02794 0.00874 0.000001000.00000 47 D1 -0.01091 0.00197 0.000001000.00000 48 D2 0.00396 0.00172 0.000001000.00000 49 D3 0.00025 -0.01361 0.000001000.00000 50 D4 0.00191 0.00212 0.000001000.00000 51 D5 0.01679 0.00187 0.000001000.00000 52 D6 0.01308 -0.01347 0.000001000.00000 53 D7 -0.00786 0.02142 0.000001000.00000 54 D8 0.00701 0.02117 0.000001000.00000 55 D9 0.00331 0.00584 0.000001000.00000 56 D10 -0.07147 -0.09035 0.000001000.00000 57 D11 -0.08608 -0.06557 0.000001000.00000 58 D12 -0.00280 0.08496 0.000001000.00000 59 D13 -0.01741 0.10973 0.000001000.00000 60 D14 -0.15770 -0.12068 0.000001000.00000 61 D15 -0.17231 -0.09590 0.000001000.00000 62 D16 0.08199 0.10096 0.000001000.00000 63 D17 0.09741 0.07157 0.000001000.00000 64 D18 0.15893 0.12472 0.000001000.00000 65 D19 0.17435 0.09533 0.000001000.00000 66 D20 0.00216 -0.08207 0.000001000.00000 67 D21 0.01758 -0.11147 0.000001000.00000 68 D22 -0.12869 -0.08437 0.000001000.00000 69 D23 0.02630 0.04650 0.000001000.00000 70 D24 -0.14048 -0.05608 0.000001000.00000 71 D25 0.01450 0.07479 0.000001000.00000 72 D26 -0.03282 -0.04908 0.000001000.00000 73 D27 0.13414 0.08820 0.000001000.00000 74 D28 -0.02016 -0.07905 0.000001000.00000 75 D29 0.14680 0.05823 0.000001000.00000 76 D30 -0.02214 -0.03126 0.000001000.00000 77 D31 -0.03393 -0.00297 0.000001000.00000 78 D32 0.00122 0.00043 0.000001000.00000 79 D33 0.00471 0.00110 0.000001000.00000 80 D34 -0.01798 0.00070 0.000001000.00000 81 D35 0.01658 -0.00028 0.000001000.00000 82 D36 0.02007 0.00039 0.000001000.00000 83 D37 -0.00262 -0.00001 0.000001000.00000 84 D38 -0.00156 0.00111 0.000001000.00000 85 D39 0.00193 0.00178 0.000001000.00000 86 D40 -0.02076 0.00138 0.000001000.00000 87 D41 0.02048 0.02989 0.000001000.00000 88 D42 0.03313 -0.00008 0.000001000.00000 RFO step: Lambda0=5.059367331D-07 Lambda=-1.83038960D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059047 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04006 0.00000 0.00000 0.00313 0.00313 4.04319 R2 2.02996 0.00004 0.00000 0.00006 0.00006 2.03001 R3 2.02952 -0.00003 0.00000 -0.00010 -0.00010 2.02942 R4 2.61156 -0.00023 0.00000 -0.00089 -0.00089 2.61067 R5 2.02951 -0.00003 0.00000 -0.00010 -0.00010 2.02942 R6 2.02999 0.00003 0.00000 0.00004 0.00004 2.03003 R7 2.61155 -0.00021 0.00000 -0.00083 -0.00084 2.61071 R8 2.03388 0.00006 0.00000 0.00017 0.00017 2.03406 R9 2.61018 -0.00011 0.00000 0.00023 0.00023 2.61040 R10 2.02958 -0.00005 0.00000 -0.00011 -0.00011 2.02947 R11 2.03002 0.00001 0.00000 0.00002 0.00002 2.03004 R12 2.03388 0.00006 0.00000 0.00017 0.00017 2.03405 R13 2.61022 -0.00012 0.00000 0.00017 0.00017 2.61039 R14 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 R15 2.02957 -0.00004 0.00000 -0.00010 -0.00010 2.02947 R16 4.04260 0.00031 0.00000 0.00031 0.00031 4.04291 A1 1.59656 -0.00003 0.00000 -0.00083 -0.00083 1.59574 A2 1.76314 0.00004 0.00000 0.00041 0.00041 1.76355 A3 1.80465 0.00008 0.00000 -0.00006 -0.00006 1.80459 A4 2.00185 -0.00001 0.00000 -0.00008 -0.00008 2.00176 A5 2.07412 0.00001 0.00000 0.00012 0.00012 2.07424 A6 2.08782 -0.00005 0.00000 0.00018 0.00018 2.08800 A7 1.76328 0.00003 0.00000 0.00033 0.00033 1.76361 A8 1.59640 -0.00003 0.00000 -0.00087 -0.00087 1.59553 A9 1.80484 0.00007 0.00000 -0.00006 -0.00006 1.80478 A10 2.00182 -0.00001 0.00000 -0.00007 -0.00007 2.00175 A11 2.08794 -0.00005 0.00000 0.00004 0.00004 2.08798 A12 2.07393 0.00002 0.00000 0.00032 0.00032 2.07424 A13 2.04956 0.00006 0.00000 0.00025 0.00025 2.04981 A14 2.12409 -0.00011 0.00000 -0.00046 -0.00046 2.12363 A15 2.05019 0.00003 0.00000 -0.00011 -0.00011 2.05008 A16 2.08817 0.00000 0.00000 -0.00017 -0.00017 2.08801 A17 2.07452 0.00000 0.00000 -0.00005 -0.00005 2.07447 A18 2.00129 0.00002 0.00000 0.00021 0.00021 2.00149 A19 2.04970 0.00006 0.00000 0.00020 0.00020 2.04991 A20 2.12385 -0.00010 0.00000 -0.00035 -0.00035 2.12351 A21 2.05037 0.00002 0.00000 -0.00025 -0.00025 2.05012 A22 2.07440 0.00000 0.00000 0.00006 0.00006 2.07446 A23 2.08826 0.00000 0.00000 -0.00024 -0.00024 2.08802 A24 2.00122 0.00002 0.00000 0.00025 0.00025 2.00147 A25 1.80420 0.00002 0.00000 0.00048 0.00048 1.80468 A26 1.76499 -0.00003 0.00000 -0.00070 -0.00070 1.76429 A27 1.59467 -0.00002 0.00000 0.00026 0.00026 1.59493 A28 1.80453 0.00000 0.00000 0.00032 0.00032 1.80485 A29 1.59448 -0.00002 0.00000 0.00029 0.00029 1.59477 A30 1.76502 -0.00002 0.00000 -0.00071 -0.00071 1.76431 D1 -2.01594 0.00001 0.00000 -0.00019 -0.00019 -2.01613 D2 0.00023 -0.00001 0.00000 -0.00042 -0.00042 -0.00019 D3 2.09688 0.00002 0.00000 -0.00035 -0.00035 2.09653 D4 0.00027 0.00000 0.00000 -0.00041 -0.00041 -0.00014 D5 2.01644 -0.00002 0.00000 -0.00064 -0.00064 2.01580 D6 -2.17009 0.00001 0.00000 -0.00057 -0.00057 -2.17066 D7 2.17037 -0.00001 0.00000 -0.00006 -0.00006 2.17031 D8 -2.09664 -0.00002 0.00000 -0.00029 -0.00029 -2.09693 D9 0.00001 0.00000 0.00000 -0.00023 -0.00023 -0.00022 D10 -1.63899 0.00004 0.00000 0.00077 0.00077 -1.63821 D11 1.13002 -0.00002 0.00000 -0.00019 -0.00019 1.12982 D12 2.91130 0.00002 0.00000 0.00175 0.00175 2.91304 D13 -0.60289 -0.00003 0.00000 0.00079 0.00079 -0.60210 D14 0.30170 0.00011 0.00000 0.00133 0.00133 0.30303 D15 3.07070 0.00006 0.00000 0.00036 0.00036 3.07106 D16 1.63960 -0.00005 0.00000 -0.00094 -0.00094 1.63866 D17 -1.12969 0.00000 0.00000 0.00031 0.00031 -1.12938 D18 -0.30144 -0.00012 0.00000 -0.00133 -0.00133 -0.30277 D19 -3.07073 -0.00006 0.00000 -0.00008 -0.00008 -3.07082 D20 -2.91082 -0.00003 0.00000 -0.00190 -0.00190 -2.91272 D21 0.60307 0.00002 0.00000 -0.00066 -0.00066 0.60241 D22 -3.07260 0.00007 0.00000 0.00073 0.00073 -3.07188 D23 0.60077 0.00003 0.00000 0.00068 0.00068 0.60145 D24 -0.30373 0.00002 0.00000 -0.00017 -0.00017 -0.30389 D25 -2.91354 -0.00002 0.00000 -0.00021 -0.00021 -2.91375 D26 -0.60088 -0.00002 0.00000 -0.00049 -0.00049 -0.60137 D27 3.07272 -0.00007 0.00000 -0.00071 -0.00071 3.07201 D28 2.91314 0.00003 0.00000 0.00066 0.00066 2.91381 D29 0.30356 -0.00002 0.00000 0.00045 0.00045 0.30400 D30 -1.12976 0.00005 0.00000 0.00010 0.00010 -1.12966 D31 1.63911 0.00000 0.00000 -0.00079 -0.00079 1.63833 D32 -0.00008 0.00000 0.00000 -0.00014 -0.00014 -0.00022 D33 2.09646 -0.00001 0.00000 0.00006 0.00006 2.09652 D34 -2.17141 0.00001 0.00000 0.00030 0.00030 -2.17111 D35 2.17101 0.00000 0.00000 -0.00043 -0.00043 2.17058 D36 -2.01564 -0.00002 0.00000 -0.00023 -0.00023 -2.01587 D37 -0.00032 0.00000 0.00000 0.00001 0.00001 -0.00031 D38 -2.09674 0.00001 0.00000 -0.00025 -0.00025 -2.09699 D39 -0.00021 0.00000 0.00000 -0.00004 -0.00004 -0.00025 D40 2.01511 0.00002 0.00000 0.00019 0.00019 2.01531 D41 1.12957 -0.00004 0.00000 0.00007 0.00007 1.12963 D42 -1.63959 0.00000 0.00000 0.00122 0.00122 -1.63837 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.002411 0.001800 NO RMS Displacement 0.000590 0.001200 YES Predicted change in Energy=-6.621927D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669339 0.102919 0.850002 2 6 0 -0.877530 -0.389455 -0.543733 3 1 0 1.416327 0.053308 0.079591 4 1 0 0.382111 1.098279 1.132969 5 1 0 -1.462348 0.511139 -0.528724 6 1 0 -0.169138 -0.451150 -1.348950 7 6 0 0.600501 -0.917865 1.778345 8 1 0 0.001308 -0.750119 2.656647 9 6 0 0.880513 -2.227240 1.438785 10 1 0 0.754616 -3.003934 2.169719 11 1 0 1.640121 -2.421338 0.704391 12 6 0 -1.409144 -1.557729 -0.032709 13 1 0 -2.265338 -1.472036 0.613945 14 6 0 -0.665982 -2.719560 0.044845 15 1 0 0.056266 -2.925295 -0.723303 16 1 0 -1.090232 -3.591487 0.506497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.139563 0.000000 3 H 1.074237 2.417922 0.000000 4 H 1.073923 2.571260 1.808638 0.000000 5 H 2.571307 1.073921 2.977654 2.551076 0.000000 6 H 2.417731 1.074244 2.192921 2.977335 1.808636 7 C 1.381506 2.802827 2.120027 2.128154 3.408808 8 H 2.106634 3.338393 3.047785 2.425527 3.725541 9 C 2.412655 3.224678 2.708395 3.376537 4.105949 10 H 3.376605 4.106364 3.762077 4.247559 4.955024 11 H 2.708411 3.467698 2.562095 3.762176 4.443569 12 C 2.803037 1.381529 3.254433 3.409072 2.128162 13 H 3.338942 2.106706 4.020804 3.726243 2.425586 14 C 3.224553 2.412585 3.467854 4.105899 3.376477 15 H 3.467164 2.708266 3.371421 4.443092 3.762065 16 H 4.106424 3.376572 4.444054 4.955216 4.247551 6 7 8 9 10 6 H 0.000000 7 C 3.254249 0.000000 8 H 4.020353 1.076376 0.000000 9 C 3.468102 1.381365 2.106674 0.000000 10 H 4.444216 2.128052 2.425748 1.073950 0.000000 11 H 3.372131 2.120051 3.047947 1.074249 1.808514 12 C 2.120052 2.779930 3.142331 2.802868 3.409407 13 H 3.047822 3.142605 3.135519 3.338724 3.726563 14 C 2.708357 2.802696 3.338486 2.139415 2.571781 15 H 2.561959 3.253338 4.019761 2.416876 2.977156 16 H 3.762023 3.409461 3.726658 2.571802 2.552448 11 12 13 14 15 11 H 0.000000 12 C 3.253790 0.000000 13 H 4.020195 1.076371 0.000000 14 C 2.417033 1.381360 2.106688 0.000000 15 H 2.191092 2.120043 3.047957 1.074253 0.000000 16 H 2.977119 2.128056 2.425798 1.073950 1.808501 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 -1.069674 1.206438 0.178435 2 6 0 1.069889 1.206229 0.178289 3 1 0 -1.096382 1.281036 1.249747 4 1 0 -1.275347 2.123925 -0.340436 5 1 0 1.275729 2.123593 -0.340729 6 1 0 1.096539 1.281023 1.249595 7 6 0 -1.389885 0.000124 -0.413875 8 1 0 -1.567490 0.000374 -1.475497 9 6 0 -1.069890 -1.206216 0.178169 10 1 0 -1.276393 -2.123634 -0.340550 11 1 0 -1.095948 -1.281059 1.249491 12 6 0 1.390045 -0.000240 -0.413787 13 1 0 1.568029 -0.000244 -1.475340 14 6 0 1.069525 -1.206355 0.178420 15 1 0 1.095143 -1.280935 1.249775 16 1 0 1.276055 -2.123958 -0.339962 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354618 3.7592125 2.3804585 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 228.8416437299 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) = -231.602802252 A.U. after 10 cycles Convg = 0.1715D-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 -0.000031240 -0.000015438 0.000017118 2 6 -0.000011720 -0.000009555 0.000027049 3 1 -0.000020518 0.000004761 -0.000036774 4 1 0.000042741 0.000018938 0.000013437 5 1 -0.000022946 0.000000511 -0.000047904 6 1 0.000028567 0.000020583 0.000016468 7 6 -0.000036300 0.000090389 -0.000020517 8 1 -0.000015249 -0.000025316 -0.000012035 9 6 0.000069314 -0.000082642 0.000064883 10 1 -0.000005040 -0.000001358 -0.000006927 11 1 0.000006130 0.000018366 0.000005887 12 6 0.000018736 0.000116096 0.000003329 13 1 0.000021614 -0.000009107 0.000023330 14 6 -0.000034366 -0.000141642 -0.000042596 15 1 -0.000019133 0.000013031 -0.000013336 16 1 0.000009412 0.000002383 0.000008590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141642 RMS 0.000040076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085222 RMS 0.000020995 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 Eigenvalues --- -0.09228 0.00569 0.01332 0.01496 0.01924 Eigenvalues --- 0.02456 0.02874 0.04016 0.05232 0.05256 Eigenvalues --- 0.06260 0.06389 0.06531 0.06576 0.07096 Eigenvalues --- 0.07835 0.07894 0.08277 0.08316 0.08670 Eigenvalues --- 0.09420 0.09893 0.14870 0.14942 0.15799 Eigenvalues --- 0.16040 0.19288 0.27078 0.34444 0.34445 Eigenvalues --- 0.34445 0.34451 0.34451 0.34451 0.34486 Eigenvalues --- 0.34507 0.34617 0.36021 0.38132 0.39170 Eigenvalues --- 0.40298 0.469101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.63524 -0.00871 -0.00058 -0.16019 -0.00067 R6 R7 R8 R9 R10 1 -0.00821 -0.16664 -0.02370 0.13552 0.00474 R11 R12 R13 R14 R15 1 0.00246 -0.02066 0.14211 0.00307 0.00422 R16 A1 A2 A3 A4 1 -0.48595 -0.10820 0.01798 -0.10861 0.01989 A5 A6 A7 A8 A9 1 0.03608 0.04518 0.02783 -0.11216 -0.11366 A10 A11 A12 A13 A14 1 0.01906 0.04158 0.04029 -0.02946 0.09187 A15 A16 A17 A18 A19 1 -0.05156 -0.03647 -0.02358 -0.00872 -0.03299 A20 A21 A22 A23 A24 1 0.08585 -0.04015 -0.02544 -0.03793 -0.00813 A25 A26 A27 A28 A29 1 0.07472 0.01483 0.04509 0.08934 0.03953 A30 D1 D2 D3 D4 1 0.01026 0.00665 0.00397 -0.00556 0.00454 D5 D6 D7 D8 D9 1 0.00187 -0.00767 0.01858 0.01591 0.00637 D10 D11 D12 D13 D14 1 -0.08652 -0.06598 0.09496 0.11550 -0.11894 D15 D16 D17 D18 D19 1 -0.09840 0.09772 0.06914 0.12312 0.09454 D20 D21 D22 D23 D24 1 -0.09008 -0.11866 -0.08429 0.05971 -0.05924 D25 D26 D27 D28 D29 1 0.08476 -0.06276 0.08665 -0.09281 0.05661 D30 D31 D32 D33 D34 1 -0.03068 -0.00563 0.00212 0.00192 0.00384 D35 D36 D37 D38 D39 1 -0.00193 -0.00214 -0.00022 0.00121 0.00100 D40 D41 D42 1 0.00292 0.02914 -0.00091 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.62616 0.63524 0.00000 -0.09228 2 R2 -0.00447 -0.00871 -0.00002 0.00569 3 R3 -0.00553 -0.00058 0.00004 0.01332 4 R4 -0.04937 -0.16019 -0.00005 0.01496 5 R5 -0.00553 -0.00067 0.00000 0.01924 6 R6 -0.00447 -0.00821 0.00001 0.02456 7 R7 -0.05194 -0.16664 -0.00006 0.02874 8 R8 -0.00109 -0.02370 0.00000 0.04016 9 R9 0.04584 0.13552 0.00000 0.05232 10 R10 0.00280 0.00474 -0.00002 0.05256 11 R11 0.00178 0.00246 0.00000 0.06260 12 R12 -0.00109 -0.02066 0.00000 0.06389 13 R13 0.04375 0.14211 0.00001 0.06531 14 R14 0.00178 0.00307 -0.00001 0.06576 15 R15 0.00280 0.00422 -0.00002 0.07096 16 R16 -0.55656 -0.48595 0.00000 0.07835 17 A1 -0.01753 -0.10820 0.00002 0.07894 18 A2 -0.03259 0.01798 0.00000 0.08277 19 A3 -0.08926 -0.10861 0.00004 0.08316 20 A4 0.02024 0.01989 0.00000 0.08670 21 A5 0.01629 0.03608 0.00004 0.09420 22 A6 0.03590 0.04518 -0.00005 0.09893 23 A7 -0.01811 0.02783 0.00000 0.14870 24 A8 -0.02240 -0.11216 -0.00002 0.14942 25 A9 -0.09963 -0.11366 0.00000 0.15799 26 A10 0.02160 0.01906 0.00003 0.16040 27 A11 0.03286 0.04158 0.00000 0.19288 28 A12 0.01869 0.04029 0.00009 0.27078 29 A13 0.00501 -0.02946 -0.00001 0.34444 30 A14 -0.00036 0.09187 0.00000 0.34445 31 A15 -0.00889 -0.05156 0.00001 0.34445 32 A16 -0.04219 -0.03647 -0.00001 0.34451 33 A17 -0.01190 -0.02358 0.00000 0.34451 34 A18 -0.01861 -0.00872 0.00000 0.34451 35 A19 0.00753 -0.03299 0.00001 0.34486 36 A20 -0.00614 0.08585 0.00001 0.34507 37 A21 -0.00613 -0.04015 0.00000 0.34617 38 A22 -0.01293 -0.02544 -0.00005 0.36021 39 A23 -0.04519 -0.03793 0.00000 0.38132 40 A24 -0.02019 -0.00813 -0.00006 0.39170 41 A25 0.11673 0.07472 0.00004 0.40298 42 A26 0.03574 0.01483 0.00008 0.46910 43 A27 -0.01450 0.04509 0.000001000.00000 44 A28 0.14269 0.08934 0.000001000.00000 45 A29 -0.02314 0.03953 0.000001000.00000 46 A30 0.02793 0.01026 0.000001000.00000 47 D1 -0.01093 0.00665 0.000001000.00000 48 D2 0.00394 0.00397 0.000001000.00000 49 D3 0.00028 -0.00556 0.000001000.00000 50 D4 0.00190 0.00454 0.000001000.00000 51 D5 0.01677 0.00187 0.000001000.00000 52 D6 0.01311 -0.00767 0.000001000.00000 53 D7 -0.00790 0.01858 0.000001000.00000 54 D8 0.00697 0.01591 0.000001000.00000 55 D9 0.00331 0.00637 0.000001000.00000 56 D10 -0.07141 -0.08652 0.000001000.00000 57 D11 -0.08601 -0.06598 0.000001000.00000 58 D12 -0.00270 0.09496 0.000001000.00000 59 D13 -0.01730 0.11550 0.000001000.00000 60 D14 -0.15762 -0.11894 0.000001000.00000 61 D15 -0.17222 -0.09840 0.000001000.00000 62 D16 0.08193 0.09772 0.000001000.00000 63 D17 0.09735 0.06914 0.000001000.00000 64 D18 0.15885 0.12312 0.000001000.00000 65 D19 0.17427 0.09454 0.000001000.00000 66 D20 0.00205 -0.09008 0.000001000.00000 67 D21 0.01747 -0.11866 0.000001000.00000 68 D22 -0.12874 -0.08429 0.000001000.00000 69 D23 0.02623 0.05971 0.000001000.00000 70 D24 -0.14051 -0.05924 0.000001000.00000 71 D25 0.01446 0.08476 0.000001000.00000 72 D26 -0.03276 -0.06276 0.000001000.00000 73 D27 0.13420 0.08665 0.000001000.00000 74 D28 -0.02012 -0.09281 0.000001000.00000 75 D29 0.14684 0.05661 0.000001000.00000 76 D30 -0.02226 -0.03068 0.000001000.00000 77 D31 -0.03403 -0.00563 0.000001000.00000 78 D32 0.00120 0.00212 0.000001000.00000 79 D33 0.00473 0.00192 0.000001000.00000 80 D34 -0.01792 0.00384 0.000001000.00000 81 D35 0.01651 -0.00193 0.000001000.00000 82 D36 0.02004 -0.00214 0.000001000.00000 83 D37 -0.00261 -0.00022 0.000001000.00000 84 D38 -0.00161 0.00121 0.000001000.00000 85 D39 0.00192 0.00100 0.000001000.00000 86 D40 -0.02073 0.00292 0.000001000.00000 87 D41 0.02061 0.02914 0.000001000.00000 88 D42 0.03325 -0.00091 0.000001000.00000 RFO step: Lambda0=7.747038427D-11 Lambda=-6.37995641D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064341 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04319 -0.00002 0.00000 0.00085 0.00085 4.04404 R2 2.03001 0.00001 0.00000 0.00004 0.00004 2.03006 R3 2.02942 0.00001 0.00000 0.00003 0.00003 2.02945 R4 2.61067 0.00001 0.00000 0.00006 0.00006 2.61073 R5 2.02942 0.00001 0.00000 0.00004 0.00004 2.02946 R6 2.03003 0.00001 0.00000 0.00001 0.00001 2.03004 R7 2.61071 0.00000 0.00000 0.00003 0.00003 2.61074 R8 2.03406 -0.00001 0.00000 -0.00001 -0.00001 2.03405 R9 2.61040 0.00008 0.00000 0.00022 0.00022 2.61062 R10 2.02947 0.00000 0.00000 -0.00003 -0.00003 2.02944 R11 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R12 2.03405 0.00000 0.00000 0.00000 0.00000 2.03404 R13 2.61039 0.00009 0.00000 0.00021 0.00021 2.61061 R14 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03001 R15 2.02947 0.00000 0.00000 -0.00002 -0.00002 2.02945 R16 4.04291 0.00004 0.00000 0.00135 0.00135 4.04426 A1 1.59574 -0.00002 0.00000 -0.00067 -0.00067 1.59506 A2 1.76355 0.00002 0.00000 0.00037 0.00037 1.76392 A3 1.80459 0.00000 0.00000 -0.00032 -0.00032 1.80427 A4 2.00176 -0.00001 0.00000 -0.00014 -0.00014 2.00163 A5 2.07424 0.00002 0.00000 0.00012 0.00012 2.07436 A6 2.08800 -0.00001 0.00000 0.00032 0.00032 2.08832 A7 1.76361 0.00002 0.00000 0.00040 0.00040 1.76400 A8 1.59553 -0.00001 0.00000 -0.00064 -0.00064 1.59489 A9 1.80478 -0.00001 0.00000 -0.00039 -0.00039 1.80439 A10 2.00175 -0.00001 0.00000 -0.00014 -0.00014 2.00162 A11 2.08798 0.00000 0.00000 0.00018 0.00018 2.08816 A12 2.07424 0.00001 0.00000 0.00027 0.00027 2.07451 A13 2.04981 -0.00001 0.00000 0.00009 0.00009 2.04990 A14 2.12363 0.00004 0.00000 0.00019 0.00019 2.12382 A15 2.05008 -0.00003 0.00000 -0.00030 -0.00030 2.04978 A16 2.08801 0.00001 0.00000 0.00012 0.00012 2.08812 A17 2.07447 -0.00001 0.00000 -0.00009 -0.00009 2.07438 A18 2.00149 0.00000 0.00000 0.00015 0.00015 2.00164 A19 2.04991 -0.00002 0.00000 -0.00006 -0.00006 2.04984 A20 2.12351 0.00006 0.00000 0.00040 0.00040 2.12390 A21 2.05012 -0.00003 0.00000 -0.00044 -0.00044 2.04968 A22 2.07446 -0.00002 0.00000 -0.00007 -0.00007 2.07439 A23 2.08802 0.00002 0.00000 0.00014 0.00014 2.08816 A24 2.00147 0.00000 0.00000 0.00019 0.00019 2.00165 A25 1.80468 -0.00002 0.00000 -0.00037 -0.00037 1.80431 A26 1.76429 0.00000 0.00000 -0.00045 -0.00045 1.76383 A27 1.59493 0.00002 0.00000 0.00051 0.00051 1.59545 A28 1.80485 -0.00003 0.00000 -0.00057 -0.00057 1.80428 A29 1.59477 0.00003 0.00000 0.00070 0.00070 1.59547 A30 1.76431 0.00000 0.00000 -0.00057 -0.00057 1.76374 D1 -2.01613 0.00001 0.00000 -0.00042 -0.00042 -2.01655 D2 -0.00019 0.00000 0.00000 -0.00066 -0.00066 -0.00085 D3 2.09653 0.00001 0.00000 -0.00063 -0.00063 2.09590 D4 -0.00014 0.00000 0.00000 -0.00067 -0.00067 -0.00081 D5 2.01580 -0.00001 0.00000 -0.00091 -0.00091 2.01489 D6 -2.17066 0.00000 0.00000 -0.00088 -0.00088 -2.17155 D7 2.17031 0.00000 0.00000 -0.00030 -0.00030 2.17001 D8 -2.09693 -0.00001 0.00000 -0.00054 -0.00054 -2.09747 D9 -0.00022 0.00000 0.00000 -0.00051 -0.00051 -0.00072 D10 -1.63821 0.00001 0.00000 0.00106 0.00106 -1.63716 D11 1.12982 0.00001 0.00000 0.00091 0.00091 1.13074 D12 2.91304 0.00003 0.00000 0.00201 0.00201 2.91506 D13 -0.60210 0.00003 0.00000 0.00187 0.00187 -0.60024 D14 0.30303 0.00003 0.00000 0.00144 0.00144 0.30447 D15 3.07106 0.00003 0.00000 0.00130 0.00130 3.07236 D16 1.63866 -0.00001 0.00000 -0.00096 -0.00096 1.63770 D17 -1.12938 -0.00002 0.00000 -0.00055 -0.00055 -1.12993 D18 -0.30277 -0.00003 0.00000 -0.00126 -0.00126 -0.30403 D19 -3.07082 -0.00004 0.00000 -0.00085 -0.00085 -3.07167 D20 -2.91272 -0.00003 0.00000 -0.00187 -0.00187 -2.91459 D21 0.60241 -0.00003 0.00000 -0.00145 -0.00145 0.60096 D22 -3.07188 0.00000 0.00000 0.00031 0.00031 -3.07157 D23 0.60145 0.00000 0.00000 -0.00010 -0.00010 0.60135 D24 -0.30389 0.00001 0.00000 0.00024 0.00024 -0.30365 D25 -2.91375 0.00001 0.00000 -0.00017 -0.00017 -2.91392 D26 -0.60137 0.00000 0.00000 0.00041 0.00041 -0.60096 D27 3.07201 0.00000 0.00000 -0.00016 -0.00016 3.07184 D28 2.91381 -0.00001 0.00000 0.00075 0.00075 2.91456 D29 0.30400 -0.00001 0.00000 0.00018 0.00018 0.30418 D30 -1.12966 0.00000 0.00000 -0.00046 -0.00046 -1.13012 D31 1.63833 0.00001 0.00000 -0.00053 -0.00053 1.63780 D32 -0.00022 0.00000 0.00000 -0.00033 -0.00033 -0.00055 D33 2.09652 -0.00001 0.00000 -0.00030 -0.00030 2.09622 D34 -2.17111 0.00000 0.00000 -0.00002 -0.00002 -2.17113 D35 2.17058 0.00001 0.00000 -0.00054 -0.00054 2.17004 D36 -2.01587 -0.00001 0.00000 -0.00051 -0.00051 -2.01638 D37 -0.00031 0.00000 0.00000 -0.00023 -0.00023 -0.00054 D38 -2.09699 0.00001 0.00000 -0.00033 -0.00033 -2.09731 D39 -0.00025 0.00000 0.00000 -0.00029 -0.00029 -0.00054 D40 2.01531 0.00001 0.00000 -0.00001 -0.00001 2.01530 D41 1.12963 0.00001 0.00000 0.00088 0.00088 1.13052 D42 -1.63837 0.00000 0.00000 0.00122 0.00122 -1.63715 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002286 0.001800 NO RMS Displacement 0.000643 0.001200 YES Predicted change in Energy=-3.189878D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669536 0.103033 0.850015 2 6 0 -0.877880 -0.389261 -0.543828 3 1 0 1.415976 0.052835 0.079080 4 1 0 0.383100 1.098684 1.132818 5 1 0 -1.462933 0.511209 -0.528949 6 1 0 -0.169126 -0.450520 -1.348768 7 6 0 0.600186 -0.917815 1.778298 8 1 0 0.000198 -0.750352 2.656105 9 6 0 0.880697 -2.227305 1.439133 10 1 0 0.754107 -3.004019 2.169905 11 1 0 1.640864 -2.421294 0.705306 12 6 0 -1.408949 -1.557694 -0.032556 13 1 0 -2.264351 -1.472105 0.615155 14 6 0 -0.665979 -2.719823 0.044369 15 1 0 0.055873 -2.925447 -0.724156 16 1 0 -1.089927 -3.591687 0.506392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.140011 0.000000 3 H 1.074259 2.417693 0.000000 4 H 1.073939 2.572002 1.808590 0.000000 5 H 2.572075 1.073943 2.977905 2.552338 0.000000 6 H 2.417524 1.074250 2.191954 2.977122 1.808580 7 C 1.381538 2.802913 2.120145 2.128389 3.409099 8 H 2.106713 3.337811 3.048047 2.426098 3.725165 9 C 2.412908 3.225390 2.708377 3.376927 4.106751 10 H 3.376838 4.106664 3.762177 4.247984 4.955391 11 H 2.708624 3.468943 2.562040 3.762311 4.444830 12 C 2.803042 1.381546 3.253685 3.409675 2.128304 13 H 3.338250 2.106679 4.019655 3.726383 2.425857 14 C 3.225086 2.412965 3.467474 4.106859 3.376892 15 H 3.467893 2.708625 3.371236 4.443992 3.762377 16 H 4.106670 3.376900 4.443499 4.955986 4.247919 6 7 8 9 10 6 H 0.000000 7 C 3.254036 0.000000 8 H 4.019649 1.076371 0.000000 9 C 3.468644 1.381480 2.106583 0.000000 10 H 4.444522 2.128215 2.425652 1.073935 0.000000 11 H 3.373312 2.120089 3.047860 1.074238 1.808578 12 C 2.120238 2.779436 3.141082 2.802986 3.409033 13 H 3.048049 3.140973 3.132825 3.337753 3.724929 14 C 2.708770 2.803020 3.338229 2.140128 2.572025 15 H 2.562426 3.254096 4.019988 2.418172 2.978135 16 H 3.762502 3.409372 3.725966 2.571945 2.552075 11 12 13 14 15 11 H 0.000000 12 C 3.254474 0.000000 13 H 4.019924 1.076368 0.000000 14 C 2.418156 1.381473 2.106512 0.000000 15 H 2.193109 2.120085 3.047851 1.074235 0.000000 16 H 2.977684 2.128231 2.425639 1.073938 1.808585 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 -1.069652 1.206690 0.178644 2 6 0 1.070359 1.206281 0.178038 3 1 0 -1.095400 1.280882 1.250029 4 1 0 -1.275744 2.124472 -0.339572 5 1 0 1.276593 2.123552 -0.341032 6 1 0 1.096555 1.281374 1.249340 7 6 0 -1.389681 0.000438 -0.413965 8 1 0 -1.566399 0.000651 -1.475730 9 6 0 -1.070433 -1.206218 0.178107 10 1 0 -1.276512 -2.123512 -0.340968 11 1 0 -1.097225 -1.281157 1.249393 12 6 0 1.389755 -0.000493 -0.413867 13 1 0 1.566425 -0.000935 -1.475637 14 6 0 1.069695 -1.206684 0.178697 15 1 0 1.095884 -1.281052 1.250035 16 1 0 1.275563 -2.124366 -0.339782 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343600 3.7588295 2.3800973 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 228.8263270854 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) = -231.602802380 A.U. after 9 cycles Convg = 0.8634D-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 -0.000016963 -0.000084296 0.000033173 2 6 0.000002037 -0.000067521 0.000043391 3 1 0.000014253 0.000003507 0.000024843 4 1 -0.000007388 -0.000015389 0.000015529 5 1 -0.000008059 -0.000015786 0.000000880 6 1 -0.000021068 -0.000017488 -0.000011215 7 6 0.000011529 0.000029692 -0.000054813 8 1 0.000014988 0.000019067 0.000006423 9 6 -0.000015833 0.000046396 -0.000003387 10 1 0.000007271 0.000009430 0.000007842 11 1 -0.000011545 -0.000008345 -0.000025587 12 6 0.000051582 0.000037949 -0.000004122 13 1 -0.000021268 0.000009042 -0.000022347 14 6 -0.000013111 0.000045967 -0.000005610 15 1 0.000021590 0.000000214 0.000000464 16 1 -0.000008015 0.000007562 -0.000005465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084296 RMS 0.000026499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000117031 RMS 0.000021298 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 Eigenvalues --- -0.08295 0.00549 0.01383 0.01605 0.01923 Eigenvalues --- 0.02488 0.03115 0.04012 0.05175 0.05234 Eigenvalues --- 0.06262 0.06390 0.06536 0.06579 0.07100 Eigenvalues --- 0.07835 0.07984 0.08276 0.08350 0.08669 Eigenvalues --- 0.09474 0.09887 0.14896 0.14959 0.15868 Eigenvalues --- 0.16186 0.19291 0.27296 0.34445 0.34445 Eigenvalues --- 0.34450 0.34451 0.34451 0.34455 0.34490 Eigenvalues --- 0.34517 0.34618 0.36171 0.38131 0.39057 Eigenvalues --- 0.40286 0.473341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.64563 -0.00771 -0.00206 -0.16574 -0.00207 R6 R7 R8 R9 R10 1 -0.00731 -0.17061 -0.01999 0.13004 0.00312 R11 R12 R13 R14 R15 1 0.00295 -0.01718 0.13542 0.00342 0.00271 R16 A1 A2 A3 A4 1 -0.47558 -0.11502 0.02167 -0.10416 0.01890 A5 A6 A7 A8 A9 1 0.03643 0.04475 0.03086 -0.11906 -0.10912 A10 A11 A12 A13 A14 1 0.01812 0.03972 0.04245 -0.02461 0.08117 A15 A16 A17 A18 A19 1 -0.04890 -0.03970 -0.02376 -0.00741 -0.02857 A20 A21 A22 A23 A24 1 0.07665 -0.03934 -0.02477 -0.04154 -0.00635 A25 A26 A27 A28 A29 1 0.08050 0.01110 0.04741 0.09283 0.04293 A30 D1 D2 D3 D4 1 0.00620 0.00262 -0.00225 -0.01059 -0.00164 D5 D6 D7 D8 D9 1 -0.00651 -0.01485 0.01524 0.01036 0.00203 D10 D11 D12 D13 D14 1 -0.08030 -0.06863 0.10650 0.11817 -0.10523 D15 D16 D17 D18 D19 1 -0.09356 0.09145 0.07453 0.11081 0.09389 D20 D21 D22 D23 D24 1 -0.10117 -0.11808 -0.07658 0.07146 -0.05996 D25 D26 D27 D28 D29 1 0.08808 -0.07138 0.08005 -0.09048 0.06095 D30 D31 D32 D33 D34 1 -0.02507 -0.00846 -0.00112 0.00098 0.00501 D35 D36 D37 D38 D39 1 -0.00806 -0.00596 -0.00193 -0.00350 -0.00141 D40 D41 D42 1 0.00263 0.02686 0.00776 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.62607 0.64563 0.00001 -0.08295 2 R2 -0.00448 -0.00771 0.00001 0.00549 3 R3 -0.00554 -0.00206 -0.00001 0.01383 4 R4 -0.04938 -0.16574 0.00002 0.01605 5 R5 -0.00554 -0.00207 0.00000 0.01923 6 R6 -0.00448 -0.00731 0.00001 0.02488 7 R7 -0.05196 -0.17061 0.00002 0.03115 8 R8 -0.00109 -0.01999 0.00001 0.04012 9 R9 0.04584 0.13004 -0.00004 0.05175 10 R10 0.00279 0.00312 0.00000 0.05234 11 R11 0.00177 0.00295 0.00000 0.06262 12 R12 -0.00109 -0.01718 0.00001 0.06390 13 R13 0.04375 0.13542 -0.00002 0.06536 14 R14 0.00177 0.00342 0.00001 0.06579 15 R15 0.00279 0.00271 0.00001 0.07100 16 R16 -0.55664 -0.47558 0.00000 0.07835 17 A1 -0.01761 -0.11502 0.00003 0.07984 18 A2 -0.03257 0.02167 0.00000 0.08276 19 A3 -0.08920 -0.10416 -0.00002 0.08350 20 A4 0.02020 0.01890 0.00000 0.08669 21 A5 0.01622 0.03643 -0.00002 0.09474 22 A6 0.03591 0.04475 0.00000 0.09887 23 A7 -0.01810 0.03086 0.00000 0.14896 24 A8 -0.02247 -0.11906 -0.00002 0.14959 25 A9 -0.09957 -0.10912 -0.00001 0.15868 26 A10 0.02157 0.01812 0.00002 0.16186 27 A11 0.03285 0.03972 0.00001 0.19291 28 A12 0.01863 0.04245 -0.00005 0.27296 29 A13 0.00503 -0.02461 0.00000 0.34445 30 A14 -0.00039 0.08117 0.00000 0.34445 31 A15 -0.00890 -0.04890 -0.00001 0.34450 32 A16 -0.04212 -0.03970 0.00000 0.34451 33 A17 -0.01192 -0.02376 0.00000 0.34451 34 A18 -0.01861 -0.00741 0.00002 0.34455 35 A19 0.00751 -0.02857 0.00000 0.34490 36 A20 -0.00611 0.07665 0.00000 0.34517 37 A21 -0.00616 -0.03934 0.00000 0.34618 38 A22 -0.01294 -0.02477 0.00003 0.36171 39 A23 -0.04510 -0.04154 0.00000 0.38131 40 A24 -0.02018 -0.00635 -0.00008 0.39057 41 A25 0.11678 0.08050 0.00001 0.40286 42 A26 0.03572 0.01110 -0.00015 0.47334 43 A27 -0.01454 0.04741 0.000001000.00000 44 A28 0.14272 0.09283 0.000001000.00000 45 A29 -0.02318 0.04293 0.000001000.00000 46 A30 0.02793 0.00620 0.000001000.00000 47 D1 -0.01092 0.00262 0.000001000.00000 48 D2 0.00391 -0.00225 0.000001000.00000 49 D3 0.00029 -0.01059 0.000001000.00000 50 D4 0.00188 -0.00164 0.000001000.00000 51 D5 0.01671 -0.00651 0.000001000.00000 52 D6 0.01309 -0.01485 0.000001000.00000 53 D7 -0.00791 0.01524 0.000001000.00000 54 D8 0.00692 0.01036 0.000001000.00000 55 D9 0.00330 0.00203 0.000001000.00000 56 D10 -0.07143 -0.08030 0.000001000.00000 57 D11 -0.08609 -0.06863 0.000001000.00000 58 D12 -0.00265 0.10650 0.000001000.00000 59 D13 -0.01731 0.11817 0.000001000.00000 60 D14 -0.15761 -0.10523 0.000001000.00000 61 D15 -0.17227 -0.09356 0.000001000.00000 62 D16 0.08196 0.09145 0.000001000.00000 63 D17 0.09746 0.07453 0.000001000.00000 64 D18 0.15885 0.11081 0.000001000.00000 65 D19 0.17435 0.09389 0.000001000.00000 66 D20 0.00200 -0.10117 0.000001000.00000 67 D21 0.01750 -0.11808 0.000001000.00000 68 D22 -0.12867 -0.07658 0.000001000.00000 69 D23 0.02632 0.07146 0.000001000.00000 70 D24 -0.14049 -0.05996 0.000001000.00000 71 D25 0.01449 0.08808 0.000001000.00000 72 D26 -0.03284 -0.07138 0.000001000.00000 73 D27 0.13412 0.08005 0.000001000.00000 74 D28 -0.02012 -0.09048 0.000001000.00000 75 D29 0.14684 0.06095 0.000001000.00000 76 D30 -0.02215 -0.02507 0.000001000.00000 77 D31 -0.03398 -0.00846 0.000001000.00000 78 D32 0.00116 -0.00112 0.000001000.00000 79 D33 0.00475 0.00098 0.000001000.00000 80 D34 -0.01788 0.00501 0.000001000.00000 81 D35 0.01643 -0.00806 0.000001000.00000 82 D36 0.02002 -0.00596 0.000001000.00000 83 D37 -0.00261 -0.00193 0.000001000.00000 84 D38 -0.00168 -0.00350 0.000001000.00000 85 D39 0.00192 -0.00141 0.000001000.00000 86 D40 -0.02071 0.00263 0.000001000.00000 87 D41 0.02050 0.02686 0.000001000.00000 88 D42 0.03322 0.00776 0.000001000.00000 RFO step: Lambda0=2.197294291D-09 Lambda=-1.99089476D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026703 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04404 0.00001 0.00000 -0.00024 -0.00024 4.04379 R2 2.03006 -0.00001 0.00000 -0.00002 -0.00002 2.03004 R3 2.02945 -0.00001 0.00000 -0.00002 -0.00002 2.02943 R4 2.61073 -0.00012 0.00000 -0.00019 -0.00019 2.61054 R5 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R6 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R7 2.61074 -0.00011 0.00000 -0.00018 -0.00018 2.61057 R8 2.03405 0.00000 0.00000 0.00000 0.00000 2.03405 R9 2.61062 -0.00004 0.00000 -0.00010 -0.00010 2.61052 R10 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R11 2.03002 0.00001 0.00000 0.00002 0.00002 2.03004 R12 2.03404 0.00000 0.00000 0.00001 0.00001 2.03405 R13 2.61061 -0.00005 0.00000 -0.00011 -0.00011 2.61050 R14 2.03001 0.00001 0.00000 0.00003 0.00003 2.03004 R15 2.02945 -0.00001 0.00000 -0.00001 -0.00001 2.02944 R16 4.04426 -0.00001 0.00000 -0.00040 -0.00040 4.04386 A1 1.59506 0.00000 0.00000 0.00024 0.00024 1.59530 A2 1.76392 0.00000 0.00000 0.00003 0.00003 1.76396 A3 1.80427 0.00002 0.00000 0.00010 0.00010 1.80437 A4 2.00163 0.00001 0.00000 0.00004 0.00004 2.00167 A5 2.07436 -0.00001 0.00000 -0.00008 -0.00008 2.07428 A6 2.08832 -0.00001 0.00000 -0.00014 -0.00014 2.08818 A7 1.76400 0.00001 0.00000 0.00005 0.00005 1.76406 A8 1.59489 0.00001 0.00000 0.00027 0.00027 1.59515 A9 1.80439 0.00001 0.00000 0.00007 0.00007 1.80446 A10 2.00162 0.00001 0.00000 0.00004 0.00004 2.00166 A11 2.08816 -0.00001 0.00000 -0.00010 -0.00010 2.08806 A12 2.07451 -0.00001 0.00000 -0.00013 -0.00013 2.07439 A13 2.04990 0.00000 0.00000 -0.00001 -0.00001 2.04989 A14 2.12382 -0.00003 0.00000 -0.00010 -0.00010 2.12372 A15 2.04978 0.00002 0.00000 0.00015 0.00015 2.04993 A16 2.08812 -0.00001 0.00000 -0.00004 -0.00004 2.08809 A17 2.07438 0.00001 0.00000 0.00004 0.00004 2.07442 A18 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A19 2.04984 0.00000 0.00000 0.00003 0.00003 2.04987 A20 2.12390 -0.00003 0.00000 -0.00016 -0.00016 2.12374 A21 2.04968 0.00003 0.00000 0.00022 0.00022 2.04990 A22 2.07439 0.00001 0.00000 0.00002 0.00002 2.07441 A23 2.08816 -0.00001 0.00000 -0.00003 -0.00003 2.08813 A24 2.00165 0.00000 0.00000 0.00000 0.00000 2.00166 A25 1.80431 0.00001 0.00000 0.00010 0.00010 1.80441 A26 1.76383 0.00001 0.00000 0.00017 0.00017 1.76400 A27 1.59545 -0.00003 0.00000 -0.00031 -0.00031 1.59514 A28 1.80428 0.00001 0.00000 0.00012 0.00012 1.80440 A29 1.59547 -0.00002 0.00000 -0.00030 -0.00030 1.59517 A30 1.76374 0.00001 0.00000 0.00019 0.00019 1.76393 D1 -2.01655 -0.00001 0.00000 0.00022 0.00022 -2.01634 D2 -0.00085 0.00000 0.00000 0.00032 0.00032 -0.00053 D3 2.09590 0.00000 0.00000 0.00028 0.00028 2.09618 D4 -0.00081 0.00000 0.00000 0.00032 0.00032 -0.00049 D5 2.01489 0.00001 0.00000 0.00043 0.00043 2.01532 D6 -2.17155 0.00001 0.00000 0.00038 0.00038 -2.17116 D7 2.17001 0.00000 0.00000 0.00022 0.00022 2.17023 D8 -2.09747 0.00001 0.00000 0.00033 0.00033 -2.09714 D9 -0.00072 0.00000 0.00000 0.00028 0.00028 -0.00044 D10 -1.63716 -0.00001 0.00000 -0.00047 -0.00047 -1.63762 D11 1.13074 -0.00001 0.00000 -0.00030 -0.00030 1.13044 D12 2.91506 -0.00003 0.00000 -0.00078 -0.00078 2.91427 D13 -0.60024 -0.00002 0.00000 -0.00061 -0.00061 -0.60085 D14 0.30447 0.00000 0.00000 -0.00042 -0.00042 0.30405 D15 3.07236 0.00000 0.00000 -0.00025 -0.00025 3.07211 D16 1.63770 0.00001 0.00000 0.00033 0.00033 1.63803 D17 -1.12993 0.00000 0.00000 -0.00002 -0.00002 -1.12995 D18 -0.30403 0.00000 0.00000 0.00026 0.00026 -0.30377 D19 -3.07167 -0.00001 0.00000 -0.00009 -0.00009 -3.07175 D20 -2.91459 0.00003 0.00000 0.00064 0.00064 -2.91395 D21 0.60096 0.00002 0.00000 0.00029 0.00029 0.60125 D22 -3.07157 -0.00001 0.00000 -0.00020 -0.00020 -3.07177 D23 0.60135 -0.00001 0.00000 -0.00024 -0.00024 0.60111 D24 -0.30365 -0.00001 0.00000 -0.00007 -0.00007 -0.30372 D25 -2.91392 -0.00001 0.00000 -0.00010 -0.00010 -2.91402 D26 -0.60096 0.00001 0.00000 0.00009 0.00009 -0.60087 D27 3.07184 0.00001 0.00000 0.00012 0.00012 3.07196 D28 2.91456 0.00000 0.00000 -0.00022 -0.00022 2.91434 D29 0.30418 0.00000 0.00000 -0.00019 -0.00019 0.30399 D30 -1.13012 0.00001 0.00000 0.00006 0.00006 -1.13006 D31 1.63780 0.00001 0.00000 0.00020 0.00020 1.63800 D32 -0.00055 0.00000 0.00000 0.00018 0.00018 -0.00037 D33 2.09622 0.00000 0.00000 0.00013 0.00013 2.09635 D34 -2.17113 0.00000 0.00000 0.00009 0.00009 -2.17104 D35 2.17004 0.00000 0.00000 0.00025 0.00025 2.17029 D36 -2.01638 0.00000 0.00000 0.00020 0.00020 -2.01618 D37 -0.00054 0.00000 0.00000 0.00016 0.00016 -0.00038 D38 -2.09731 0.00000 0.00000 0.00021 0.00021 -2.09710 D39 -0.00054 0.00000 0.00000 0.00016 0.00016 -0.00038 D40 2.01530 0.00000 0.00000 0.00012 0.00012 2.01542 D41 1.13052 -0.00001 0.00000 -0.00019 -0.00019 1.13033 D42 -1.63715 -0.00001 0.00000 -0.00050 -0.00050 -1.63765 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000956 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-9.844463D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.14 1.555 3.8379 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 1.0986 1.0878 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0739 1.1003 1.086 -DE/DX = 0.0 ! ! R4 R(1,7) 1.3815 1.5071 1.3382 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.0739 1.1003 1.086 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0743 1.0986 1.0878 -DE/DX = 0.0 ! ! R7 R(2,12) 1.3815 1.5071 1.3382 -DE/DX = -0.0001 ! ! R8 R(7,8) 1.0764 1.0917 1.0917 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3815 1.3382 1.5071 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0739 1.086 1.1003 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0742 1.0878 1.0986 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0764 1.0917 1.0917 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3815 1.3382 1.5071 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0742 1.0878 1.0986 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0739 1.086 1.1003 -DE/DX = 0.0 ! ! R16 R(9,14) 2.1401 3.3801 1.555 -DE/DX = 0.0 ! ! A1 A(2,1,3) 91.3903 112.7467 110.0989 -DE/DX = 0.0 ! ! A2 A(2,1,4) 101.0654 111.3029 101.9113 -DE/DX = 0.0 ! ! A3 A(2,1,7) 103.377 100.0 58.794 -DE/DX = 0.0 ! ! A4 A(3,1,4) 114.6848 106.7049 116.299 -DE/DX = 0.0 ! ! A5 A(3,1,7) 118.8521 113.1348 121.698 -DE/DX = 0.0 ! ! A6 A(4,1,7) 119.6518 113.0458 122.0026 -DE/DX = 0.0 ! ! A7 A(1,2,5) 101.07 111.3029 107.0249 -DE/DX = 0.0 ! ! A8 A(1,2,6) 91.3804 112.7467 107.381 -DE/DX = 0.0 ! ! A9 A(1,2,12) 103.384 100.0 56.1038 -DE/DX = 0.0 ! ! A10 A(5,2,6) 114.6842 106.7049 116.299 -DE/DX = 0.0 ! ! A11 A(5,2,12) 119.6429 113.0458 122.0026 -DE/DX = 0.0 ! ! A12 A(6,2,12) 118.8608 113.1348 121.698 -DE/DX = 0.0 ! ! A13 A(1,7,8) 117.4508 115.5811 119.2066 -DE/DX = 0.0 ! ! A14 A(1,7,9) 121.6858 125.2088 125.2088 -DE/DX = 0.0 ! ! A15 A(8,7,9) 117.4437 119.2066 115.5811 -DE/DX = 0.0 ! ! A16 A(7,9,10) 119.6407 122.0026 113.0458 -DE/DX = 0.0 ! ! A17 A(7,9,11) 118.8533 121.698 113.1348 -DE/DX = 0.0 ! ! A18 A(10,9,11) 114.6857 116.299 106.7049 -DE/DX = 0.0 ! ! A19 A(2,12,13) 117.4473 115.5811 119.2066 -DE/DX = 0.0 ! ! A20 A(2,12,14) 121.6906 125.2088 125.2088 -DE/DX = 0.0 ! ! A21 A(13,12,14) 117.4379 119.2066 115.5811 -DE/DX = 0.0 ! ! A22 A(12,14,15) 118.8538 121.698 109.8518 -DE/DX = 0.0 ! ! A23 A(12,14,16) 119.6426 122.0026 109.9262 -DE/DX = 0.0 ! ! A24 A(15,14,16) 114.6864 116.299 106.7049 -DE/DX = 0.0 ! ! A25 A(7,9,14) 103.3795 60.9008 100.0 -DE/DX = 0.0 ! ! A26 A(10,9,14) 101.0601 98.1468 111.3029 -DE/DX = 0.0 ! ! A27 A(11,9,14) 91.4125 112.0226 112.7467 -DE/DX = 0.0 ! ! A28 A(9,14,12) 103.3778 60.9008 112.6568 -DE/DX = 0.0 ! ! A29 A(9,14,15) 91.4136 112.0226 109.4394 -DE/DX = 0.0 ! ! A30 A(9,14,16) 101.0548 98.1468 108.0718 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -115.54 -119.8698 -124.0744 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -0.0487 0.0 1.4732 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 120.0861 120.433 118.4098 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -0.0465 0.0 -0.0631 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 115.4447 119.8698 125.4845 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -124.4204 -119.6971 -117.5789 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) 124.3326 119.6971 120.2991 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) -120.1762 -120.433 -114.1533 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) -0.0413 0.0 2.7833 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -93.8021 -60.6213 -84.2969 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 64.7865 118.6835 94.9847 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 167.0204 179.2269 -179.9276 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -34.391 -1.4683 -0.646 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 17.4449 57.7973 0.3091 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 176.0335 -122.8978 179.5908 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 93.8335 60.6213 89.4659 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -64.7402 -118.6835 -89.8158 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) -17.4198 -57.7973 -0.3091 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -175.9936 122.8978 -179.5908 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) -166.9938 -179.2269 179.9276 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) 34.4325 1.4683 0.646 -DE/DX = 0.0 ! ! D22 D(1,7,9,10) -175.9878 -179.5908 122.8978 -DE/DX = 0.0 ! ! D23 D(1,7,9,11) 34.4547 0.646 1.4683 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -17.3978 -0.3091 -57.7973 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -166.9553 179.9276 -179.2269 -DE/DX = 0.0 ! ! D26 D(2,12,14,15) -34.4324 -0.646 -3.6017 -DE/DX = 0.0 ! ! D27 D(2,12,14,16) 176.0037 179.5908 -120.7275 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 166.992 -179.9276 177.0934 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 17.4281 0.3091 59.9677 -DE/DX = 0.0 ! ! D30 D(1,7,9,14) -64.7511 -98.599 -118.6835 -DE/DX = 0.0 ! ! D31 D(8,7,9,14) 93.8389 80.6826 60.6213 -DE/DX = 0.0 ! ! D32 D(7,9,14,12) -0.0317 0.0 0.0 -DE/DX = 0.0 ! ! D33 D(7,9,14,15) 120.1044 115.0588 122.5171 -DE/DX = 0.0 ! ! D34 D(7,9,14,16) -124.3964 -122.2097 -121.6468 -DE/DX = 0.0 ! ! D35 D(10,9,14,12) 124.3339 122.2097 119.6971 -DE/DX = 0.0 ! ! D36 D(10,9,14,15) -115.53 -122.7315 -117.7857 -DE/DX = 0.0 ! ! D37 D(10,9,14,16) -0.0309 0.0 -1.9496 -DE/DX = 0.0 ! ! D38 D(11,9,14,12) -120.1672 -115.0588 -120.433 -DE/DX = 0.0 ! ! D39 D(11,9,14,15) -0.0311 0.0 2.0841 -DE/DX = 0.0 ! ! D40 D(11,9,14,16) 115.468 122.7315 117.9202 -DE/DX = 0.0 ! ! D41 D(2,12,14,9) 64.7738 98.599 118.6835 -DE/DX = 0.0 ! ! D42 D(13,12,14,9) -93.8019 -80.6826 -60.6213 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669536 0.103033 0.850015 2 6 0 -0.877880 -0.389261 -0.543828 3 1 0 1.415976 0.052835 0.079080 4 1 0 0.383100 1.098684 1.132818 5 1 0 -1.462933 0.511209 -0.528949 6 1 0 -0.169126 -0.450520 -1.348768 7 6 0 0.600186 -0.917815 1.778298 8 1 0 0.000198 -0.750352 2.656105 9 6 0 0.880697 -2.227305 1.439133 10 1 0 0.754107 -3.004019 2.169905 11 1 0 1.640864 -2.421294 0.705306 12 6 0 -1.408949 -1.557694 -0.032556 13 1 0 -2.264351 -1.472105 0.615155 14 6 0 -0.665979 -2.719823 0.044369 15 1 0 0.055873 -2.925447 -0.724156 16 1 0 -1.089927 -3.591687 0.506392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.140011 0.000000 3 H 1.074259 2.417693 0.000000 4 H 1.073939 2.572002 1.808590 0.000000 5 H 2.572075 1.073943 2.977905 2.552338 0.000000 6 H 2.417524 1.074250 2.191954 2.977122 1.808580 7 C 1.381538 2.802913 2.120145 2.128389 3.409099 8 H 2.106713 3.337811 3.048047 2.426098 3.725165 9 C 2.412908 3.225390 2.708377 3.376927 4.106751 10 H 3.376838 4.106664 3.762177 4.247984 4.955391 11 H 2.708624 3.468943 2.562040 3.762311 4.444830 12 C 2.803042 1.381546 3.253685 3.409675 2.128304 13 H 3.338250 2.106679 4.019655 3.726383 2.425857 14 C 3.225086 2.412965 3.467474 4.106859 3.376892 15 H 3.467893 2.708625 3.371236 4.443992 3.762377 16 H 4.106670 3.376900 4.443499 4.955986 4.247919 6 7 8 9 10 6 H 0.000000 7 C 3.254036 0.000000 8 H 4.019649 1.076371 0.000000 9 C 3.468644 1.381480 2.106583 0.000000 10 H 4.444522 2.128215 2.425652 1.073935 0.000000 11 H 3.373312 2.120089 3.047860 1.074238 1.808578 12 C 2.120238 2.779436 3.141082 2.802986 3.409033 13 H 3.048049 3.140973 3.132825 3.337753 3.724929 14 C 2.708770 2.803020 3.338229 2.140128 2.572025 15 H 2.562426 3.254096 4.019988 2.418172 2.978135 16 H 3.762502 3.409372 3.725966 2.571945 2.552075 11 12 13 14 15 11 H 0.000000 12 C 3.254474 0.000000 13 H 4.019924 1.076368 0.000000 14 C 2.418156 1.381473 2.106512 0.000000 15 H 2.193109 2.120085 3.047851 1.074235 0.000000 16 H 2.977684 2.128231 2.425639 1.073938 1.808585 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 -1.069652 1.206690 0.178644 2 6 0 1.070359 1.206281 0.178038 3 1 0 -1.095400 1.280882 1.250029 4 1 0 -1.275744 2.124472 -0.339572 5 1 0 1.276593 2.123552 -0.341032 6 1 0 1.096555 1.281374 1.249340 7 6 0 -1.389681 0.000438 -0.413965 8 1 0 -1.566399 0.000651 -1.475730 9 6 0 -1.070433 -1.206218 0.178107 10 1 0 -1.276512 -2.123512 -0.340968 11 1 0 -1.097225 -1.281157 1.249393 12 6 0 1.389755 -0.000493 -0.413867 13 1 0 1.566425 -0.000935 -1.475637 14 6 0 1.069695 -1.206684 0.178697 15 1 0 1.095884 -1.281052 1.250035 16 1 0 1.275563 -2.124366 -0.339782 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343600 3.7588295 2.3800973 ********************************************************************** 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 -- -11.16955 -11.16899 -11.16865 -11.16837 -11.15181 Alpha occ. eigenvalues -- -11.15090 -1.09236 -1.03906 -0.94467 -0.87853 Alpha occ. eigenvalues -- -0.77585 -0.72507 -0.66472 -0.62738 -0.61202 Alpha occ. eigenvalues -- -0.56348 -0.54067 -0.52284 -0.50446 -0.48521 Alpha occ. eigenvalues -- -0.47660 -0.31347 -0.29214 Alpha virt. eigenvalues -- 0.14563 0.17065 0.26437 0.28741 0.30576 Alpha virt. eigenvalues -- 0.31838 0.34069 0.35697 0.37634 0.38684 Alpha virt. eigenvalues -- 0.38924 0.42533 0.43029 0.48104 0.53552 Alpha virt. eigenvalues -- 0.59311 0.63303 0.84099 0.87178 0.96815 Alpha virt. eigenvalues -- 0.96903 0.98631 1.00481 1.01016 1.07034 Alpha virt. eigenvalues -- 1.08304 1.09467 1.12984 1.16183 1.18646 Alpha virt. eigenvalues -- 1.25695 1.25783 1.31738 1.32584 1.32649 Alpha virt. eigenvalues -- 1.36837 1.37294 1.37357 1.40832 1.41331 Alpha virt. eigenvalues -- 1.43863 1.46675 1.47397 1.61230 1.78575 Alpha virt. eigenvalues -- 1.84855 1.86649 1.97385 2.11069 2.63485 Alpha virt. eigenvalues -- 2.69559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342077 0.081190 0.395174 0.392445 -0.009494 -0.016286 2 C 0.081190 5.342088 -0.016287 -0.009499 0.392447 0.395165 3 H 0.395174 -0.016287 0.477455 -0.023487 0.000227 -0.001574 4 H 0.392445 -0.009499 -0.023487 0.468306 -0.000081 0.000226 5 H -0.009494 0.392447 0.000227 -0.000081 0.468333 -0.023489 6 H -0.016286 0.395165 -0.001574 0.000226 -0.023489 0.477423 7 C 0.439251 -0.032996 -0.054298 -0.044197 0.000417 -0.000074 8 H -0.043466 0.000472 0.002374 -0.002365 -0.000007 -0.000006 9 C -0.105772 -0.020006 0.000912 0.003244 0.000120 0.000333 10 H 0.003246 0.000120 -0.000029 -0.000059 -0.000001 -0.000004 11 H 0.000904 0.000331 0.001745 -0.000029 -0.000004 -0.000069 12 C -0.032993 0.439257 -0.000074 0.000416 -0.044213 -0.054275 13 H 0.000475 -0.043475 -0.000006 -0.000007 -0.002368 0.002373 14 C -0.020006 -0.105754 0.000334 0.000120 0.003245 0.000909 15 H 0.000332 0.000907 -0.000069 -0.000004 -0.000029 0.001744 16 H 0.000120 0.003245 -0.000004 -0.000001 -0.000059 -0.000029 7 8 9 10 11 12 1 C 0.439251 -0.043466 -0.105772 0.003246 0.000904 -0.032993 2 C -0.032996 0.000472 -0.020006 0.000120 0.000331 0.439257 3 H -0.054298 0.002374 0.000912 -0.000029 0.001745 -0.000074 4 H -0.044197 -0.002365 0.003244 -0.000059 -0.000029 0.000416 5 H 0.000417 -0.000007 0.000120 -0.000001 -0.000004 -0.044213 6 H -0.000074 -0.000006 0.000333 -0.000004 -0.000069 -0.054275 7 C 5.281938 0.407746 0.439252 -0.044229 -0.054295 -0.086072 8 H 0.407746 0.469773 -0.043483 -0.002370 0.002374 -0.000292 9 C 0.439252 -0.043483 5.342081 0.392458 0.395176 -0.032997 10 H -0.044229 -0.002370 0.392458 0.468341 -0.023490 0.000417 11 H -0.054295 0.002374 0.395176 -0.023490 0.477409 -0.000075 12 C -0.086072 -0.000292 -0.032997 0.000417 -0.000075 5.281924 13 H -0.000291 0.000042 0.000476 -0.000007 -0.000006 0.407753 14 C -0.032994 0.000478 0.081166 -0.009492 -0.016250 0.439256 15 H -0.000075 -0.000006 -0.016254 0.000226 -0.001570 -0.054296 16 H 0.000417 -0.000007 -0.009499 -0.000081 0.000225 -0.044224 13 14 15 16 1 C 0.000475 -0.020006 0.000332 0.000120 2 C -0.043475 -0.105754 0.000907 0.003245 3 H -0.000006 0.000334 -0.000069 -0.000004 4 H -0.000007 0.000120 -0.000004 -0.000001 5 H -0.002368 0.003245 -0.000029 -0.000059 6 H 0.002373 0.000909 0.001744 -0.000029 7 C -0.000291 -0.032994 -0.000075 0.000417 8 H 0.000042 0.000478 -0.000006 -0.000007 9 C 0.000476 0.081166 -0.016254 -0.009499 10 H -0.000007 -0.009492 0.000226 -0.000081 11 H -0.000006 -0.016250 -0.001570 0.000225 12 C 0.407753 0.439256 -0.054296 -0.044224 13 H 0.469806 -0.043500 0.002375 -0.002370 14 C -0.043500 5.342034 0.395171 0.392455 15 H 0.002375 0.395171 0.477429 -0.023488 16 H -0.002370 0.392455 -0.023488 0.468334 Mulliken atomic charges: 1 1 C -0.427197 2 C -0.427207 3 H 0.217609 4 H 0.214972 5 H 0.214955 6 H 0.217633 7 C -0.219497 8 H 0.208745 9 C -0.427205 10 H 0.214952 11 H 0.217623 12 C -0.219511 13 H 0.208732 14 C -0.427173 15 H 0.217607 16 H 0.214964 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005384 2 C 0.005381 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.010752 8 H 0.000000 9 C 0.005370 10 H 0.000000 11 H 0.000000 12 C -0.010780 13 H 0.000000 14 C 0.005398 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 587.8155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0001 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8273 YY= -35.7129 ZZ= -36.1432 XY= 0.0017 XZ= -0.0001 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9328 YY= 3.1816 ZZ= 2.7513 XY= 0.0017 XZ= -0.0001 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0024 YYY= 0.0020 ZZZ= 1.4123 XYY= -0.0007 XXY= -0.0009 XXZ= -2.2408 XZZ= -0.0007 YZZ= -0.0011 YYZ= -1.4207 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1898 YYYY= -307.7973 ZZZZ= -89.1446 XXXY= 0.0121 XXXZ= -0.0005 YYYX= -0.0031 YYYZ= 0.0014 ZZZX= 0.0003 ZZZY= 0.0016 XXYY= -116.4795 XXZZ= -76.0033 YYZZ= -68.2373 XXYZ= -0.0037 YYXZ= -0.0003 ZZXY= 0.0052 N-N= 2.288263270854D+02 E-N=-9.959974662786D+02 KE= 2.312127983644D+02 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|19-Mar-2011|0||# opt=qst2 freq hf/3-21g geom=connectivity||boat opt+freq||0,1|C,0.6695357302,0.10303 27048,0.8500149717|C,-0.8778803146,-0.3892609109,-0.5438284925|H,1.415 9757902,0.052834749,0.0790803109|H,0.3830997085,1.0986841837,1.1328182 483|H,-1.4629325126,0.5112088951,-0.5289485791|H,-0.1691258865,-0.4505 197026,-1.3487681187|C,0.6001857047,-0.9178145739,1.7782983162|H,0.000 19811,-0.7503519356,2.6561052729|C,0.8806973182,-2.2273053935,1.439133 1377|H,0.7541068441,-3.004019309,2.1699045587|H,1.6408636637,-2.421294 4449,0.7053055666|C,-1.4089490166,-1.5576938164,-0.0325564939|H,-2.264 3513312,-1.4721054295,0.6151550808|C,-0.6659789908,-2.7198233757,0.044 3689984|H,0.055872894,-2.9254468289,-0.724156018|H,-1.0899271013,-3.59 16865118,0.50639172||Version=IA32W-G03RevE.01|State=1-A|HF=-231.602802 4|RMSD=8.634e-009|RMSF=2.650e-005|Thermal=0.|Dipole=0.0428367,-0.00735 76,-0.0446898|PG=C01 [X(C6H10)]||@ The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 0 hours 1 minutes 30.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sat Mar 19 15:21:24 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=4,18=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=4,18=20,30=1,46=1/3; 99//99; ------------- boat opt+freq ------------- Redundant internal coordinates taken from checkpoint file: H:\Lab\3d Module\boat_opt_freq.chk Charge = 0 Multiplicity = 1 C,0,0.6695357302,0.1030327048,0.8500149717 C,0,-0.8778803146,-0.3892609109,-0.5438284925 H,0,1.4159757902,0.052834749,0.0790803109 H,0,0.3830997085,1.0986841837,1.1328182483 H,0,-1.4629325126,0.5112088951,-0.5289485791 H,0,-0.1691258865,-0.4505197026,-1.3487681187 C,0,0.6001857047,-0.9178145739,1.7782983162 H,0,0.00019811,-0.7503519356,2.6561052729 C,0,0.8806973182,-2.2273053935,1.4391331377 H,0,0.7541068441,-3.004019309,2.1699045587 H,0,1.6408636637,-2.4212944449,0.7053055666 C,0,-1.4089490166,-1.5576938164,-0.0325564939 H,0,-2.2643513312,-1.4721054295,0.6151550808 C,0,-0.6659789908,-2.7198233757,0.0443689984 H,0,0.055872894,-2.9254468289,-0.724156018 H,0,-1.0899271013,-3.5916865118,0.50639172 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.14 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.3815 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0739 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0743 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.3815 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0764 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.3815 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0739 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0764 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(9,14) 2.1401 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 91.3903 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 101.0654 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 103.377 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 114.6848 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 118.8521 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 119.6518 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 101.07 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 91.3804 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 103.384 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 114.6842 calculate D2E/DX2 analytically ! ! A11 A(5,2,12) 119.6429 calculate D2E/DX2 analytically ! ! A12 A(6,2,12) 118.8608 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 117.4508 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 121.6858 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 117.4437 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 119.6407 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 118.8533 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 114.6857 calculate D2E/DX2 analytically ! ! A19 A(2,12,13) 117.4473 calculate D2E/DX2 analytically ! ! A20 A(2,12,14) 121.6906 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 117.4379 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 118.8538 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 119.6426 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 114.6864 calculate D2E/DX2 analytically ! ! A25 A(7,9,14) 103.3795 calculate D2E/DX2 analytically ! ! A26 A(10,9,14) 101.0601 calculate D2E/DX2 analytically ! ! A27 A(11,9,14) 91.4125 calculate D2E/DX2 analytically ! ! A28 A(9,14,12) 103.3778 calculate D2E/DX2 analytically ! ! A29 A(9,14,15) 91.4136 calculate D2E/DX2 analytically ! ! A30 A(9,14,16) 101.0548 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -115.54 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -0.0487 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,12) 120.0861 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) -0.0465 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) 115.4447 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,12) -124.4204 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,5) 124.3326 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,6) -120.1762 calculate D2E/DX2 analytically ! ! D9 D(7,1,2,12) -0.0413 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -93.8021 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) 64.7865 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,8) 167.0204 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,9) -34.391 calculate D2E/DX2 analytically ! ! D14 D(4,1,7,8) 17.4449 calculate D2E/DX2 analytically ! ! D15 D(4,1,7,9) 176.0335 calculate D2E/DX2 analytically ! ! D16 D(1,2,12,13) 93.8335 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,14) -64.7402 calculate D2E/DX2 analytically ! ! D18 D(5,2,12,13) -17.4198 calculate D2E/DX2 analytically ! ! D19 D(5,2,12,14) -175.9936 calculate D2E/DX2 analytically ! ! D20 D(6,2,12,13) -166.9938 calculate D2E/DX2 analytically ! ! D21 D(6,2,12,14) 34.4325 calculate D2E/DX2 analytically ! ! D22 D(1,7,9,10) -175.9878 calculate D2E/DX2 analytically ! ! D23 D(1,7,9,11) 34.4547 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -17.3978 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,11) -166.9553 calculate D2E/DX2 analytically ! ! D26 D(2,12,14,15) -34.4324 calculate D2E/DX2 analytically ! ! D27 D(2,12,14,16) 176.0037 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) 166.992 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) 17.4281 calculate D2E/DX2 analytically ! ! D30 D(1,7,9,14) -64.7511 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,14) 93.8389 calculate D2E/DX2 analytically ! ! D32 D(7,9,14,12) -0.0317 calculate D2E/DX2 analytically ! ! D33 D(7,9,14,15) 120.1044 calculate D2E/DX2 analytically ! ! D34 D(7,9,14,16) -124.3964 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,12) 124.3339 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,15) -115.53 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,16) -0.0309 calculate D2E/DX2 analytically ! ! D38 D(11,9,14,12) -120.1672 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,15) -0.0311 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,16) 115.468 calculate D2E/DX2 analytically ! ! D41 D(2,12,14,9) 64.7738 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,9) -93.8019 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 0.669536 0.103033 0.850015 2 6 0 -0.877880 -0.389261 -0.543828 3 1 0 1.415976 0.052835 0.079080 4 1 0 0.383100 1.098684 1.132818 5 1 0 -1.462933 0.511209 -0.528949 6 1 0 -0.169126 -0.450520 -1.348768 7 6 0 0.600186 -0.917815 1.778298 8 1 0 0.000198 -0.750352 2.656105 9 6 0 0.880697 -2.227305 1.439133 10 1 0 0.754107 -3.004019 2.169905 11 1 0 1.640864 -2.421294 0.705306 12 6 0 -1.408949 -1.557694 -0.032556 13 1 0 -2.264351 -1.472105 0.615155 14 6 0 -0.665979 -2.719823 0.044369 15 1 0 0.055873 -2.925447 -0.724156 16 1 0 -1.089927 -3.591687 0.506392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.140011 0.000000 3 H 1.074259 2.417693 0.000000 4 H 1.073939 2.572002 1.808590 0.000000 5 H 2.572075 1.073943 2.977905 2.552338 0.000000 6 H 2.417524 1.074250 2.191954 2.977122 1.808580 7 C 1.381538 2.802913 2.120145 2.128389 3.409099 8 H 2.106713 3.337811 3.048047 2.426098 3.725165 9 C 2.412908 3.225390 2.708377 3.376927 4.106751 10 H 3.376838 4.106664 3.762177 4.247984 4.955391 11 H 2.708624 3.468943 2.562040 3.762311 4.444830 12 C 2.803042 1.381546 3.253685 3.409675 2.128304 13 H 3.338250 2.106679 4.019655 3.726383 2.425857 14 C 3.225086 2.412965 3.467474 4.106859 3.376892 15 H 3.467893 2.708625 3.371236 4.443992 3.762377 16 H 4.106670 3.376900 4.443499 4.955986 4.247919 6 7 8 9 10 6 H 0.000000 7 C 3.254036 0.000000 8 H 4.019649 1.076371 0.000000 9 C 3.468644 1.381480 2.106583 0.000000 10 H 4.444522 2.128215 2.425652 1.073935 0.000000 11 H 3.373312 2.120089 3.047860 1.074238 1.808578 12 C 2.120238 2.779436 3.141082 2.802986 3.409033 13 H 3.048049 3.140973 3.132825 3.337753 3.724929 14 C 2.708770 2.803020 3.338229 2.140128 2.572025 15 H 2.562426 3.254096 4.019988 2.418172 2.978135 16 H 3.762502 3.409372 3.725966 2.571945 2.552075 11 12 13 14 15 11 H 0.000000 12 C 3.254474 0.000000 13 H 4.019924 1.076368 0.000000 14 C 2.418156 1.381473 2.106512 0.000000 15 H 2.193109 2.120085 3.047851 1.074235 0.000000 16 H 2.977684 2.128231 2.425639 1.073938 1.808585 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 -1.069652 1.206690 0.178644 2 6 0 1.070359 1.206281 0.178038 3 1 0 -1.095400 1.280882 1.250029 4 1 0 -1.275744 2.124472 -0.339572 5 1 0 1.276593 2.123552 -0.341032 6 1 0 1.096555 1.281374 1.249340 7 6 0 -1.389681 0.000438 -0.413965 8 1 0 -1.566399 0.000651 -1.475730 9 6 0 -1.070433 -1.206218 0.178107 10 1 0 -1.276512 -2.123512 -0.340968 11 1 0 -1.097225 -1.281157 1.249393 12 6 0 1.389755 -0.000493 -0.413867 13 1 0 1.566425 -0.000935 -1.475637 14 6 0 1.069695 -1.206684 0.178697 15 1 0 1.095884 -1.281052 1.250035 16 1 0 1.275563 -2.124366 -0.339782 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343600 3.7588295 2.3800973 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 228.8263270854 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: H:\Lab\3d Module\boat_opt_freq.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) = -231.602802380 A.U. after 1 cycles Convg = 0.8789D-09 -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. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 8.85D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 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. 29 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.25D-15 Conv= 1.00D-12. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 62.78 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 -- -11.16955 -11.16899 -11.16865 -11.16837 -11.15181 Alpha occ. eigenvalues -- -11.15090 -1.09236 -1.03906 -0.94467 -0.87853 Alpha occ. eigenvalues -- -0.77585 -0.72507 -0.66472 -0.62738 -0.61202 Alpha occ. eigenvalues -- -0.56348 -0.54067 -0.52284 -0.50446 -0.48521 Alpha occ. eigenvalues -- -0.47660 -0.31347 -0.29214 Alpha virt. eigenvalues -- 0.14563 0.17065 0.26437 0.28741 0.30576 Alpha virt. eigenvalues -- 0.31838 0.34069 0.35697 0.37634 0.38684 Alpha virt. eigenvalues -- 0.38924 0.42533 0.43029 0.48104 0.53552 Alpha virt. eigenvalues -- 0.59311 0.63303 0.84099 0.87178 0.96815 Alpha virt. eigenvalues -- 0.96903 0.98631 1.00481 1.01016 1.07034 Alpha virt. eigenvalues -- 1.08304 1.09467 1.12984 1.16183 1.18646 Alpha virt. eigenvalues -- 1.25695 1.25783 1.31738 1.32584 1.32649 Alpha virt. eigenvalues -- 1.36837 1.37294 1.37357 1.40832 1.41331 Alpha virt. eigenvalues -- 1.43863 1.46675 1.47397 1.61230 1.78575 Alpha virt. eigenvalues -- 1.84855 1.86649 1.97385 2.11069 2.63485 Alpha virt. eigenvalues -- 2.69559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342077 0.081190 0.395174 0.392445 -0.009494 -0.016286 2 C 0.081190 5.342088 -0.016287 -0.009499 0.392447 0.395165 3 H 0.395174 -0.016287 0.477455 -0.023487 0.000227 -0.001574 4 H 0.392445 -0.009499 -0.023487 0.468306 -0.000081 0.000226 5 H -0.009494 0.392447 0.000227 -0.000081 0.468333 -0.023489 6 H -0.016286 0.395165 -0.001574 0.000226 -0.023489 0.477423 7 C 0.439251 -0.032996 -0.054298 -0.044197 0.000417 -0.000074 8 H -0.043466 0.000472 0.002374 -0.002365 -0.000007 -0.000006 9 C -0.105772 -0.020006 0.000912 0.003244 0.000120 0.000333 10 H 0.003246 0.000120 -0.000029 -0.000059 -0.000001 -0.000004 11 H 0.000904 0.000331 0.001745 -0.000029 -0.000004 -0.000069 12 C -0.032993 0.439257 -0.000074 0.000416 -0.044213 -0.054275 13 H 0.000475 -0.043475 -0.000006 -0.000007 -0.002368 0.002373 14 C -0.020006 -0.105754 0.000334 0.000120 0.003245 0.000909 15 H 0.000332 0.000907 -0.000069 -0.000004 -0.000029 0.001744 16 H 0.000120 0.003245 -0.000004 -0.000001 -0.000059 -0.000029 7 8 9 10 11 12 1 C 0.439251 -0.043466 -0.105772 0.003246 0.000904 -0.032993 2 C -0.032996 0.000472 -0.020006 0.000120 0.000331 0.439257 3 H -0.054298 0.002374 0.000912 -0.000029 0.001745 -0.000074 4 H -0.044197 -0.002365 0.003244 -0.000059 -0.000029 0.000416 5 H 0.000417 -0.000007 0.000120 -0.000001 -0.000004 -0.044213 6 H -0.000074 -0.000006 0.000333 -0.000004 -0.000069 -0.054275 7 C 5.281938 0.407746 0.439252 -0.044229 -0.054295 -0.086072 8 H 0.407746 0.469773 -0.043483 -0.002370 0.002374 -0.000292 9 C 0.439252 -0.043483 5.342081 0.392458 0.395176 -0.032997 10 H -0.044229 -0.002370 0.392458 0.468341 -0.023490 0.000417 11 H -0.054295 0.002374 0.395176 -0.023490 0.477409 -0.000075 12 C -0.086072 -0.000292 -0.032997 0.000417 -0.000075 5.281924 13 H -0.000291 0.000042 0.000476 -0.000007 -0.000006 0.407753 14 C -0.032994 0.000478 0.081166 -0.009492 -0.016250 0.439256 15 H -0.000075 -0.000006 -0.016254 0.000226 -0.001570 -0.054296 16 H 0.000417 -0.000007 -0.009499 -0.000081 0.000225 -0.044224 13 14 15 16 1 C 0.000475 -0.020006 0.000332 0.000120 2 C -0.043475 -0.105754 0.000907 0.003245 3 H -0.000006 0.000334 -0.000069 -0.000004 4 H -0.000007 0.000120 -0.000004 -0.000001 5 H -0.002368 0.003245 -0.000029 -0.000059 6 H 0.002373 0.000909 0.001744 -0.000029 7 C -0.000291 -0.032994 -0.000075 0.000417 8 H 0.000042 0.000478 -0.000006 -0.000007 9 C 0.000476 0.081166 -0.016254 -0.009499 10 H -0.000007 -0.009492 0.000226 -0.000081 11 H -0.000006 -0.016250 -0.001570 0.000225 12 C 0.407753 0.439256 -0.054296 -0.044224 13 H 0.469806 -0.043500 0.002375 -0.002370 14 C -0.043500 5.342034 0.395171 0.392455 15 H 0.002375 0.395171 0.477429 -0.023488 16 H -0.002370 0.392455 -0.023488 0.468334 Mulliken atomic charges: 1 1 C -0.427197 2 C -0.427207 3 H 0.217609 4 H 0.214972 5 H 0.214955 6 H 0.217633 7 C -0.219497 8 H 0.208745 9 C -0.427205 10 H 0.214952 11 H 0.217623 12 C -0.219511 13 H 0.208732 14 C -0.427173 15 H 0.217607 16 H 0.214964 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005384 2 C 0.005381 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.010752 8 H 0.000000 9 C 0.005370 10 H 0.000000 11 H 0.000000 12 C -0.010780 13 H 0.000000 14 C 0.005398 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.064417 2 C 0.064361 3 H 0.003677 4 H 0.004964 5 H 0.004923 6 H 0.003706 7 C -0.168902 8 H 0.022891 9 C 0.064318 10 H 0.004934 11 H 0.003688 12 C -0.168953 13 H 0.022878 14 C 0.064483 15 H 0.003668 16 H 0.004948 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073058 2 C 0.072991 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.146012 8 H 0.000000 9 C 0.072939 10 H 0.000000 11 H 0.000000 12 C -0.146075 13 H 0.000000 14 C 0.073099 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.8155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0001 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8273 YY= -35.7129 ZZ= -36.1432 XY= 0.0017 XZ= -0.0001 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9328 YY= 3.1816 ZZ= 2.7513 XY= 0.0017 XZ= -0.0001 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0024 YYY= 0.0020 ZZZ= 1.4123 XYY= -0.0007 XXY= -0.0009 XXZ= -2.2408 XZZ= -0.0007 YZZ= -0.0011 YYZ= -1.4207 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1898 YYYY= -307.7973 ZZZZ= -89.1446 XXXY= 0.0121 XXXZ= -0.0005 YYYX= -0.0031 YYYZ= 0.0014 ZZZX= 0.0003 ZZZY= 0.0016 XXYY= -116.4795 XXZZ= -76.0033 YYZZ= -68.2373 XXYZ= -0.0037 YYXZ= -0.0003 ZZXY= 0.0052 N-N= 2.288263270854D+02 E-N=-9.959974664031D+02 KE= 2.312127984030D+02 Exact polarizability: 63.748 0.005 74.245 -0.001 0.000 50.339 Approx polarizability: 59.560 0.005 74.168 -0.001 0.000 47.600 Full mass-weighted force constant matrix: Low frequencies --- -839.9721 -1.0028 0.0006 0.0006 0.0010 5.5261 Low frequencies --- 7.5836 155.4707 381.9935 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2465747 1.1562611 0.3272260 Diagonal vibrational hyperpolarizability: 0.0078478 0.0167165 -0.5046332 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 -- -839.9721 155.4707 381.9935 Red. masses -- 8.4564 2.2250 5.3951 Frc consts -- 3.5153 0.0317 0.4638 IR Inten -- 1.6183 0.0000 0.0616 Raman Activ -- 27.0257 0.1941 42.1275 Depolar (P) -- 0.7500 0.7500 0.1867 Depolar (U) -- 0.8571 0.8571 0.3147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.40 -0.06 -0.03 0.01 -0.04 0.16 0.29 -0.01 0.00 2 6 0.40 -0.06 -0.03 0.01 0.04 -0.16 -0.29 -0.01 0.00 3 1 0.27 -0.06 -0.03 0.12 -0.22 0.17 0.08 0.00 0.00 4 1 -0.02 0.01 -0.03 -0.05 0.04 0.33 0.28 -0.02 -0.01 5 1 0.02 0.01 -0.03 -0.05 -0.04 -0.33 -0.28 -0.02 -0.01 6 1 -0.27 -0.06 -0.03 0.12 0.22 -0.17 -0.08 0.00 0.00 7 6 0.00 0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 8 1 0.00 0.05 0.00 0.00 0.19 0.00 0.36 0.00 -0.03 9 6 0.40 -0.06 0.03 -0.01 -0.04 -0.16 0.29 0.01 0.00 10 1 0.02 0.01 0.03 0.05 0.04 -0.33 0.28 0.02 -0.01 11 1 -0.27 -0.06 0.03 -0.12 -0.22 -0.17 0.08 0.00 0.00 12 6 0.00 0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 13 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 -0.03 14 6 -0.40 -0.06 0.03 -0.01 0.04 0.16 -0.29 0.01 0.00 15 1 0.27 -0.06 0.03 -0.12 0.22 0.17 -0.08 0.00 0.00 16 1 -0.02 0.01 0.03 0.05 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 395.2241 441.8372 459.2656 Red. masses -- 4.5462 2.1410 2.1519 Frc consts -- 0.4184 0.2463 0.2674 IR Inten -- 0.0000 12.1903 0.0130 Raman Activ -- 21.0854 18.2085 1.7842 Depolar (P) -- 0.7500 0.7500 0.1178 Depolar (U) -- 0.8571 0.8571 0.2108 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.16 -0.04 -0.08 0.00 0.09 -0.07 -0.04 0.05 2 6 0.21 0.16 0.04 -0.08 0.00 -0.09 0.07 -0.05 0.05 3 1 0.22 -0.17 -0.04 -0.24 -0.06 0.09 -0.18 -0.18 0.06 4 1 0.23 -0.16 -0.03 -0.04 0.00 0.09 0.03 0.02 0.12 5 1 0.23 0.16 0.04 -0.04 0.00 -0.09 -0.03 0.03 0.15 6 1 0.22 0.17 0.04 -0.24 0.06 -0.09 0.17 -0.23 0.06 7 6 0.00 -0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.11 8 1 0.00 -0.17 0.00 0.54 0.00 -0.07 0.48 0.00 -0.17 9 6 -0.21 -0.16 0.04 -0.08 0.00 0.09 -0.07 0.04 0.05 10 1 -0.23 -0.16 0.04 -0.04 0.00 0.09 0.03 -0.02 0.12 11 1 -0.22 -0.16 0.04 -0.24 0.06 0.09 -0.19 0.18 0.06 12 6 0.00 0.14 0.00 0.15 0.00 0.01 -0.13 0.00 -0.13 13 1 0.00 0.17 0.00 0.54 0.00 0.07 -0.46 0.00 -0.18 14 6 -0.21 0.16 -0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 15 1 -0.22 0.16 -0.04 -0.24 -0.06 -0.09 0.17 0.23 0.06 16 1 -0.23 0.16 -0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.15 7 8 9 A A A Frequencies -- 459.7848 494.1737 858.5048 Red. masses -- 1.7191 1.8139 1.4370 Frc consts -- 0.2141 0.2610 0.6240 IR Inten -- 2.7856 0.0411 0.1272 Raman Activ -- 0.6313 8.1960 5.1421 Depolar (P) -- 0.7394 0.1990 0.7304 Depolar (U) -- 0.8502 0.3319 0.8442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.03 -0.05 0.09 -0.02 0.00 0.04 -0.01 2 6 -0.02 -0.08 0.02 0.05 0.09 -0.02 0.00 0.04 -0.01 3 1 -0.08 0.37 -0.05 -0.12 0.32 -0.04 0.21 -0.07 0.00 4 1 0.03 -0.04 -0.28 0.01 -0.03 -0.25 -0.38 0.03 0.12 5 1 0.04 0.04 0.27 -0.01 -0.03 -0.25 0.38 0.03 0.12 6 1 -0.10 -0.35 0.05 0.12 0.32 -0.04 -0.21 -0.08 0.00 7 6 0.02 0.00 0.13 0.10 0.00 0.08 0.13 0.00 0.00 8 1 0.10 0.00 0.11 0.31 0.00 0.04 -0.23 0.00 0.07 9 6 -0.01 -0.09 -0.03 -0.05 -0.09 -0.02 0.00 -0.03 -0.02 10 1 0.03 0.04 -0.28 0.01 0.03 -0.25 -0.37 -0.03 0.13 11 1 -0.08 -0.37 -0.05 -0.12 -0.32 -0.04 0.22 0.08 -0.01 12 6 0.04 0.00 -0.11 -0.10 0.00 0.08 -0.13 0.00 0.00 13 1 0.15 0.00 -0.09 -0.31 0.00 0.04 0.23 0.00 0.07 14 6 -0.02 0.08 0.02 0.05 -0.08 -0.02 0.00 -0.03 -0.02 15 1 -0.10 0.35 0.05 0.12 -0.32 -0.04 -0.22 0.08 -0.01 16 1 0.04 -0.04 0.27 -0.01 0.03 -0.25 0.38 -0.03 0.13 10 11 12 A A A Frequencies -- 865.3504 872.0798 886.0308 Red. masses -- 1.2604 1.4579 1.0881 Frc consts -- 0.5561 0.6533 0.5033 IR Inten -- 15.8716 71.8216 7.3991 Raman Activ -- 1.1364 6.2508 0.6278 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.03 0.03 -0.03 0.02 0.01 0.02 -0.03 2 6 0.04 0.03 0.03 0.03 0.03 -0.02 -0.01 0.02 -0.03 3 1 -0.37 0.12 0.03 -0.13 0.02 0.02 0.18 -0.18 -0.02 4 1 -0.29 -0.06 -0.04 0.38 0.01 -0.04 -0.37 0.07 0.20 5 1 0.28 -0.06 -0.05 0.38 -0.01 0.04 0.37 0.07 0.20 6 1 0.37 0.12 0.03 -0.12 -0.02 -0.02 -0.18 -0.18 -0.01 7 6 0.00 -0.06 0.00 -0.13 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 -0.06 0.00 0.39 0.00 -0.09 0.00 -0.09 0.00 9 6 0.04 0.03 -0.03 0.03 0.03 0.02 -0.01 0.02 0.03 10 1 0.29 -0.06 0.04 0.38 -0.01 -0.04 0.37 0.07 -0.20 11 1 0.37 0.12 -0.03 -0.12 -0.02 0.02 -0.18 -0.18 0.01 12 6 0.00 -0.06 0.00 -0.13 0.00 0.00 0.00 -0.01 0.00 13 1 -0.01 -0.06 0.00 0.39 0.00 0.09 0.00 -0.09 0.00 14 6 -0.04 0.03 -0.03 0.03 -0.03 -0.02 0.01 0.02 0.03 15 1 -0.37 0.12 -0.03 -0.13 0.02 -0.02 0.18 -0.18 0.02 16 1 -0.30 -0.06 0.04 0.38 0.01 0.04 -0.37 0.07 -0.20 13 14 15 A A A Frequencies -- 981.2091 1085.1671 1105.7082 Red. masses -- 1.2295 1.0423 1.8296 Frc consts -- 0.6974 0.7232 1.3179 IR Inten -- 0.0000 0.0000 2.6582 Raman Activ -- 0.7800 3.8291 7.1682 Depolar (P) -- 0.7500 0.7500 0.0480 Depolar (U) -- 0.8571 0.8571 0.0916 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.07 -0.01 0.01 -0.02 0.04 0.11 -0.01 2 6 0.00 -0.03 0.07 -0.01 -0.01 0.02 -0.04 0.11 -0.01 3 1 0.27 -0.20 -0.04 -0.24 -0.26 -0.01 -0.09 -0.07 0.01 4 1 -0.27 0.11 0.19 0.25 0.15 0.14 -0.18 0.20 0.23 5 1 -0.27 -0.11 -0.19 0.25 -0.15 -0.14 0.18 0.20 0.23 6 1 0.27 0.20 0.04 -0.24 0.26 0.01 0.09 -0.07 0.01 7 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.11 0.00 -0.02 8 1 0.00 -0.14 0.00 0.00 -0.19 0.00 0.41 0.00 -0.11 9 6 0.00 0.03 0.07 0.01 0.01 0.02 0.04 -0.11 -0.01 10 1 0.27 0.11 -0.19 -0.25 0.15 -0.14 -0.18 -0.20 0.23 11 1 -0.27 -0.20 0.04 0.24 -0.26 0.01 -0.09 0.07 0.01 12 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.11 0.00 -0.02 13 1 0.00 0.14 0.00 0.00 0.19 0.00 -0.41 0.00 -0.11 14 6 0.00 -0.03 -0.07 0.01 -0.01 -0.02 -0.04 -0.11 -0.01 15 1 -0.27 0.20 -0.04 0.24 0.26 -0.01 0.09 0.07 0.01 16 1 0.27 -0.11 0.19 -0.25 -0.15 0.14 0.18 -0.20 0.23 16 17 18 A A A Frequencies -- 1119.2087 1130.9987 1160.6315 Red. masses -- 1.0766 1.9143 1.2590 Frc consts -- 0.7946 1.4427 0.9992 IR Inten -- 0.2046 26.3925 0.1546 Raman Activ -- 0.0001 0.1118 19.2993 Depolar (P) -- 0.7119 0.7500 0.3199 Depolar (U) -- 0.8317 0.8571 0.4847 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 -0.01 0.14 -0.01 -0.03 0.06 0.00 2 6 -0.01 -0.02 0.03 -0.01 -0.14 0.01 0.03 0.06 0.00 3 1 0.25 0.25 0.01 0.17 -0.08 0.01 0.24 -0.03 0.01 4 1 -0.19 -0.17 -0.15 0.05 0.32 0.27 0.36 0.20 0.10 5 1 0.19 -0.17 -0.15 0.05 -0.32 -0.27 -0.36 0.20 0.10 6 1 -0.25 0.25 0.01 0.17 0.08 -0.01 -0.24 -0.03 0.01 7 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.03 0.00 -0.02 8 1 0.00 0.26 0.00 0.18 0.00 -0.07 -0.13 0.00 0.00 9 6 -0.01 -0.02 -0.03 -0.01 -0.14 -0.01 -0.03 -0.06 0.00 10 1 0.19 -0.17 0.15 0.05 -0.32 0.27 0.36 -0.20 0.10 11 1 -0.25 0.25 -0.01 0.17 0.08 0.01 0.24 0.03 0.01 12 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 -0.02 13 1 0.00 0.26 0.00 0.18 0.00 0.07 0.13 0.00 0.00 14 6 0.01 -0.02 -0.03 -0.01 0.14 0.01 0.03 -0.06 0.00 15 1 0.25 0.25 -0.01 0.17 -0.08 -0.01 -0.24 0.03 0.01 16 1 -0.19 -0.17 0.15 0.05 0.32 -0.27 -0.36 -0.20 0.10 19 20 21 A A A Frequencies -- 1162.5724 1188.1667 1198.1237 Red. masses -- 1.2208 1.2186 1.2365 Frc consts -- 0.9721 1.0136 1.0458 IR Inten -- 31.5647 0.0001 0.0001 Raman Activ -- 2.9805 5.4081 6.9411 Depolar (P) -- 0.7500 0.1507 0.7500 Depolar (U) -- 0.8571 0.2620 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.03 0.02 0.04 0.02 0.07 0.01 0.00 2 6 -0.03 -0.02 -0.03 -0.02 0.04 0.02 0.07 -0.01 0.00 3 1 -0.09 0.02 0.03 -0.38 0.02 0.03 -0.36 -0.02 0.00 4 1 0.35 0.07 -0.02 0.03 0.06 0.02 -0.33 -0.05 0.04 5 1 0.35 -0.07 0.02 -0.03 0.06 0.02 -0.33 0.05 -0.04 6 1 -0.09 -0.02 -0.03 0.38 0.02 0.03 -0.36 0.02 0.00 7 6 0.06 0.00 -0.04 0.03 0.00 -0.05 0.00 0.01 0.00 8 1 -0.46 0.00 0.05 -0.44 0.00 0.03 0.00 0.02 0.00 9 6 -0.03 -0.02 0.03 0.02 -0.04 0.02 -0.07 0.01 0.00 10 1 0.35 -0.07 -0.02 0.03 -0.05 0.02 0.33 -0.05 -0.04 11 1 -0.09 -0.02 0.03 -0.38 -0.02 0.03 0.36 -0.02 0.00 12 6 0.06 0.00 0.04 -0.03 0.00 -0.05 0.00 -0.01 0.00 13 1 -0.46 0.00 -0.05 0.44 0.00 0.03 0.00 -0.02 0.00 14 6 -0.03 0.02 -0.03 -0.02 -0.04 0.02 -0.07 -0.01 0.00 15 1 -0.09 0.02 -0.03 0.38 -0.02 0.03 0.36 0.02 0.00 16 1 0.35 0.07 0.02 -0.03 -0.05 0.02 0.33 0.05 0.04 22 23 24 A A A Frequencies -- 1218.4033 1396.4433 1403.0087 Red. masses -- 1.2707 1.4494 2.0930 Frc consts -- 1.1114 1.6653 2.4274 IR Inten -- 20.3824 3.5459 2.1126 Raman Activ -- 3.2364 7.0370 2.6145 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 2 6 -0.07 0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 3 1 0.45 0.06 -0.01 -0.23 -0.19 -0.05 -0.06 -0.41 -0.07 4 1 0.13 -0.05 -0.09 -0.11 -0.08 -0.06 0.15 0.07 0.04 5 1 0.13 0.05 0.09 0.11 -0.08 -0.06 0.15 -0.07 -0.04 6 1 0.45 -0.06 0.01 0.23 -0.20 -0.05 -0.06 0.41 0.07 7 6 0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 8 1 0.15 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 0.18 9 6 -0.07 0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 10 1 0.13 0.05 -0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 11 1 0.45 -0.06 -0.01 0.23 -0.20 0.05 -0.06 0.41 -0.07 12 6 0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 13 1 0.15 0.00 0.02 0.00 0.50 0.00 0.04 0.00 -0.18 14 6 -0.07 -0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 15 1 0.45 0.06 0.01 -0.23 -0.19 0.05 -0.06 -0.41 0.07 16 1 0.13 -0.05 0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 25 26 27 A A A Frequencies -- 1417.5594 1423.5313 1582.9593 Red. masses -- 1.8759 1.3473 1.3353 Frc consts -- 2.2210 1.6086 1.9713 IR Inten -- 0.1055 0.0000 10.4080 Raman Activ -- 9.9324 8.8933 0.0165 Depolar (P) -- 0.0500 0.7500 0.7499 Depolar (U) -- 0.0952 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 2 6 -0.01 0.01 0.08 -0.02 0.04 0.05 -0.02 -0.01 0.03 3 1 0.20 0.39 0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 4 1 -0.10 -0.08 -0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 5 1 0.10 -0.08 -0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 6 1 -0.20 0.39 0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 7 6 -0.03 0.00 -0.15 0.00 0.07 0.00 0.00 0.11 0.00 8 1 -0.02 0.00 -0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 6 0.01 -0.01 0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 10 1 -0.10 0.08 -0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 11 1 0.20 -0.39 0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 12 6 0.03 0.00 -0.15 0.00 -0.07 0.00 0.00 0.11 0.00 13 1 0.02 0.00 -0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 14 6 -0.01 -0.01 0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 15 1 -0.20 -0.39 0.06 0.03 0.20 -0.05 0.01 -0.15 -0.03 16 1 0.10 0.08 -0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.7257 1671.4108 1686.9944 Red. masses -- 1.1985 1.2688 1.5020 Frc consts -- 1.8071 2.0884 2.5185 IR Inten -- 0.0000 0.5763 0.1536 Raman Activ -- 9.3447 3.5370 23.2880 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 0.01 0.06 0.04 0.02 -0.08 -0.03 2 6 0.00 0.01 0.03 0.01 -0.06 -0.04 -0.02 -0.08 -0.03 3 1 -0.05 0.26 -0.04 0.04 -0.32 0.06 -0.10 0.37 -0.06 4 1 0.03 0.19 0.30 -0.03 -0.16 -0.33 -0.06 0.09 0.31 5 1 0.03 -0.19 -0.30 -0.03 0.16 0.33 0.06 0.09 0.31 6 1 -0.05 -0.26 0.04 0.04 0.32 -0.06 0.10 0.37 -0.06 7 6 0.00 -0.08 0.00 -0.02 0.00 -0.03 0.00 0.10 0.00 8 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 -0.24 0.00 9 6 0.00 -0.01 0.03 0.01 -0.06 0.04 -0.02 -0.07 0.02 10 1 -0.03 0.19 -0.30 -0.03 0.16 -0.33 0.06 0.06 -0.23 11 1 0.05 0.26 0.04 0.04 0.32 0.06 0.09 0.30 0.04 12 6 0.00 0.08 0.00 -0.02 0.00 0.03 0.00 0.10 0.00 13 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 -0.24 0.00 14 6 0.00 0.01 -0.03 0.01 0.06 -0.04 0.02 -0.07 0.02 15 1 0.05 -0.26 -0.04 0.04 -0.32 -0.06 -0.09 0.30 0.04 16 1 -0.03 -0.19 0.30 -0.03 -0.16 0.33 -0.06 0.06 -0.23 31 32 33 A A A Frequencies -- 1687.1259 1747.3802 3302.0210 Red. masses -- 1.2425 2.8511 1.0708 Frc consts -- 2.0837 5.1291 6.8792 IR Inten -- 8.3615 0.0000 0.3728 Raman Activ -- 10.6817 22.2228 20.5526 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.03 -0.02 -0.12 -0.03 0.00 -0.02 -0.01 2 6 0.01 -0.05 -0.03 -0.02 0.12 0.03 0.00 0.02 0.01 3 1 -0.06 0.29 -0.06 -0.01 0.30 -0.07 0.00 0.01 0.20 4 1 0.02 0.15 0.30 -0.01 0.00 0.20 -0.05 0.23 -0.13 5 1 -0.02 0.15 0.30 -0.01 0.00 -0.20 -0.05 -0.23 0.14 6 1 0.06 0.29 -0.06 -0.01 -0.30 0.08 0.00 -0.01 -0.20 7 6 0.02 -0.01 0.03 0.00 0.22 0.00 -0.01 0.00 -0.04 8 1 0.00 0.02 0.04 0.00 -0.38 0.00 0.09 0.00 0.53 9 6 0.00 0.07 -0.04 0.02 -0.12 0.03 0.00 0.02 0.00 10 1 0.01 -0.16 0.36 0.01 0.00 -0.20 -0.04 -0.21 -0.12 11 1 -0.07 -0.35 -0.07 0.01 0.30 0.08 0.00 -0.01 0.17 12 6 -0.02 -0.01 0.03 0.00 -0.22 0.00 -0.01 0.00 0.04 13 1 0.00 0.02 0.04 0.00 0.38 0.00 0.09 0.00 -0.53 14 6 0.00 0.07 -0.04 0.02 0.12 -0.03 0.00 -0.02 0.00 15 1 0.07 -0.35 -0.07 0.01 -0.30 -0.08 0.00 0.01 -0.17 16 1 -0.01 -0.16 0.36 0.01 0.00 0.20 -0.04 0.21 0.12 34 35 36 A A A Frequencies -- 3302.8537 3307.3307 3308.9696 Red. masses -- 1.0590 1.0815 1.0754 Frc consts -- 6.8064 6.9703 6.9378 IR Inten -- 0.0070 27.4581 31.1135 Raman Activ -- 26.9754 77.5764 2.1910 Depolar (P) -- 0.7500 0.7019 0.7500 Depolar (U) -- 0.8571 0.8249 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 2 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 3 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 4 1 -0.05 0.25 -0.15 -0.03 0.15 -0.09 0.03 -0.17 0.10 5 1 -0.05 -0.25 0.15 0.03 0.15 -0.09 0.03 0.16 -0.10 6 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 0.02 0.34 7 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 8 1 0.00 0.00 -0.03 0.11 0.00 0.64 0.07 0.00 0.41 9 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 10 1 0.06 0.27 0.16 -0.03 -0.15 -0.09 0.03 0.17 0.10 11 1 0.00 0.02 -0.40 0.00 0.00 0.06 0.00 0.02 -0.35 12 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 13 1 0.00 0.00 0.03 -0.11 0.00 0.64 0.07 0.00 -0.41 14 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 15 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 -0.02 0.35 16 1 0.06 -0.27 -0.16 0.03 -0.15 -0.09 0.03 -0.17 -0.10 37 38 39 A A A Frequencies -- 3317.4735 3324.6088 3379.7649 Red. masses -- 1.0557 1.0644 1.1151 Frc consts -- 6.8454 6.9317 7.5044 IR Inten -- 30.9232 1.1025 0.0004 Raman Activ -- 0.2905 361.9721 23.4712 Depolar (P) -- 0.6882 0.0786 0.7500 Depolar (U) -- 0.8153 0.1457 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 2 6 0.01 0.03 0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 3 1 0.00 -0.02 -0.37 0.00 0.02 0.36 0.00 -0.03 -0.31 4 1 0.06 -0.29 0.17 -0.05 0.26 -0.15 -0.07 0.34 -0.19 5 1 -0.06 -0.29 0.17 0.05 0.26 -0.15 -0.07 -0.34 0.19 6 1 0.00 -0.02 -0.37 0.00 0.02 0.36 0.00 0.03 0.31 7 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 9 6 0.01 0.03 -0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 10 1 -0.06 -0.29 -0.17 -0.05 -0.26 -0.15 0.07 0.33 0.19 11 1 0.00 -0.02 0.36 0.00 -0.02 0.36 0.00 -0.03 0.30 12 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 14 6 -0.01 0.03 -0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 15 1 0.00 -0.02 0.36 0.00 -0.02 0.36 0.00 0.02 -0.30 16 1 0.06 -0.29 -0.17 0.05 -0.26 -0.15 0.07 -0.33 -0.19 40 41 42 A A A Frequencies -- 3383.8669 3396.8052 3403.6300 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5210 7.5730 7.6028 IR Inten -- 1.5733 12.5327 40.1169 Raman Activ -- 36.0638 92.0838 97.7351 Depolar (P) -- 0.7500 0.7500 0.6038 Depolar (U) -- 0.8571 0.8571 0.7529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 3 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 4 1 0.07 -0.32 0.18 0.07 -0.32 0.17 -0.06 0.30 -0.17 5 1 0.07 0.32 -0.18 -0.07 -0.32 0.17 0.06 0.30 -0.17 6 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.00 0.02 0.04 10 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 11 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 14 6 -0.01 0.03 0.04 -0.01 0.02 0.04 0.00 0.02 0.04 15 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.06 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 398.01454 480.13384 758.26363 X 1.00000 0.00013 0.00000 Y -0.00013 1.00000 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21761 0.18040 0.11423 Rotational constants (GHZ): 4.53436 3.75883 2.38010 1 imaginary frequencies ignored. Zero-point vibrational energy 398735.5 (Joules/Mol) 95.30007 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.69 549.60 568.64 635.70 660.78 (Kelvin) 661.53 711.00 1235.20 1245.04 1254.73 1274.80 1411.74 1561.31 1590.87 1610.29 1627.25 1669.89 1672.68 1709.50 1723.83 1753.01 2009.17 2018.61 2039.55 2048.14 2277.52 2301.65 2404.78 2427.21 2427.39 2514.09 4750.87 4752.06 4758.51 4760.86 4773.10 4783.36 4862.72 4868.62 4887.24 4897.06 Zero-point correction= 0.151870 (Hartree/Particle) Thermal correction to Energy= 0.157499 Thermal correction to Enthalpy= 0.158443 Thermal correction to Gibbs Free Energy= 0.123026 Sum of electronic and zero-point Energies= -231.450932 Sum of electronic and thermal Energies= -231.445303 Sum of electronic and thermal Enthalpies= -231.444359 Sum of electronic and thermal Free Energies= -231.479777 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.832 21.561 74.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.055 15.600 8.939 Vibration 1 0.620 1.897 2.604 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.258381D-56 -56.587740 -130.298086 Total V=0 0.185189D+14 13.267616 30.549814 Vib (Bot) 0.648748D-69 -69.187924 -159.311083 Vib (Bot) 1 0.130213D+01 0.114655 0.264003 Vib (Bot) 2 0.472660D+00 -0.325451 -0.749378 Vib (Bot) 3 0.452546D+00 -0.344337 -0.792865 Vib (Bot) 4 0.390683D+00 -0.408176 -0.939860 Vib (Bot) 5 0.370573D+00 -0.431127 -0.992705 Vib (Bot) 6 0.369996D+00 -0.431803 -0.994264 Vib (Bot) 7 0.334297D+00 -0.475867 -1.095724 Vib (V=0) 0.464977D+01 0.667431 1.536817 Vib (V=0) 1 0.189483D+01 0.277570 0.639129 Vib (V=0) 2 0.118805D+01 0.074833 0.172310 Vib (V=0) 3 0.117439D+01 0.069811 0.160747 Vib (V=0) 4 0.113453D+01 0.054817 0.126222 Vib (V=0) 5 0.112235D+01 0.050130 0.115428 Vib (V=0) 6 0.112201D+01 0.049997 0.115122 Vib (V=0) 7 0.110146D+01 0.041969 0.096637 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136266D+06 5.134387 11.822363 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016957 -0.000084297 0.000033176 2 6 0.000002035 -0.000067527 0.000043387 3 1 0.000014250 0.000003506 0.000024843 4 1 -0.000007388 -0.000015388 0.000015530 5 1 -0.000008060 -0.000015785 0.000000881 6 1 -0.000021068 -0.000017488 -0.000011212 7 6 0.000011530 0.000029693 -0.000054815 8 1 0.000014986 0.000019067 0.000006424 9 6 -0.000015833 0.000046392 -0.000003394 10 1 0.000007269 0.000009430 0.000007842 11 1 -0.000011546 -0.000008344 -0.000025584 12 6 0.000051582 0.000037957 -0.000004127 13 1 -0.000021270 0.000009042 -0.000022345 14 6 -0.000013103 0.000045967 -0.000005607 15 1 0.000021588 0.000000214 0.000000464 16 1 -0.000008016 0.000007561 -0.000005463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084297 RMS 0.000026499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000117033 RMS 0.000021298 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 --- -0.07803 0.00294 0.00917 0.01563 0.01653 Eigenvalues --- 0.01702 0.03078 0.03118 0.03762 0.03992 Eigenvalues --- 0.04921 0.04996 0.05484 0.05885 0.06443 Eigenvalues --- 0.06456 0.06620 0.06644 0.06912 0.07535 Eigenvalues --- 0.08519 0.08738 0.10151 0.13072 0.13194 Eigenvalues --- 0.14244 0.16302 0.22098 0.38548 0.38612 Eigenvalues --- 0.38964 0.39088 0.39275 0.39609 0.39767 Eigenvalues --- 0.39802 0.39881 0.40184 0.40263 0.48002 Eigenvalues --- 0.48486 0.577561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.55518 0.00366 0.00162 0.15004 0.00161 R6 R7 R8 R9 R10 1 0.00366 0.15004 0.00000 -0.15000 -0.00161 R11 R12 R13 R14 R15 1 -0.00365 0.00000 -0.14999 -0.00365 -0.00162 R16 A1 A2 A3 A4 1 0.55524 0.10164 0.00086 0.09562 -0.01233 A5 A6 A7 A8 A9 1 -0.04811 -0.04025 0.00084 0.10170 0.09559 A10 A11 A12 A13 A14 1 -0.01234 -0.04022 -0.04815 -0.01823 0.00003 A15 A16 A17 A18 A19 1 0.01820 0.04024 0.04817 0.01236 -0.01821 A20 A21 A22 A23 A24 1 -0.00003 0.01823 0.04812 0.04026 0.01235 A25 A26 A27 A28 A29 1 -0.09566 -0.00086 -0.10160 -0.09565 -0.10154 A30 D1 D2 D3 D4 1 -0.00091 -0.01066 -0.00001 -0.00487 -0.00001 D5 D6 D7 D8 D9 1 0.01064 0.00577 -0.00582 0.00483 -0.00003 D10 D11 D12 D13 D14 1 0.04463 0.04833 -0.11733 -0.11363 0.09377 D15 D16 D17 D18 D19 1 0.09747 -0.04458 -0.04829 -0.09367 -0.09738 D20 D21 D22 D23 D24 1 0.11745 0.11374 0.09736 -0.11372 0.09364 D25 D26 D27 D28 D29 1 -0.11744 0.11367 -0.09740 0.11738 -0.09369 D30 D31 D32 D33 D34 1 0.04821 0.04449 0.00004 0.00484 -0.00578 D35 D36 D37 D38 D39 1 0.00584 0.01063 0.00002 -0.00478 0.00001 D40 D41 D42 1 -0.01060 -0.04821 -0.04450 Angle between quadratic step and forces= 73.29 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048398 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04404 0.00001 0.00000 -0.00005 -0.00005 4.04398 R2 2.03006 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R3 2.02945 -0.00001 0.00000 -0.00001 -0.00001 2.02944 R4 2.61073 -0.00012 0.00000 -0.00018 -0.00018 2.61055 R5 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R6 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R7 2.61074 -0.00011 0.00000 -0.00019 -0.00019 2.61055 R8 2.03405 0.00000 0.00000 0.00000 0.00000 2.03404 R9 2.61062 -0.00004 0.00000 -0.00007 -0.00007 2.61055 R10 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R11 2.03002 0.00001 0.00000 0.00002 0.00002 2.03003 R12 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R13 2.61061 -0.00005 0.00000 -0.00005 -0.00005 2.61055 R14 2.03001 0.00001 0.00000 0.00002 0.00002 2.03003 R15 2.02945 -0.00001 0.00000 -0.00001 -0.00001 2.02944 R16 4.04426 -0.00001 0.00000 -0.00027 -0.00027 4.04398 A1 1.59506 0.00000 0.00000 0.00006 0.00006 1.59512 A2 1.76392 0.00000 0.00000 0.00014 0.00014 1.76406 A3 1.80427 0.00002 0.00000 0.00015 0.00015 1.80442 A4 2.00163 0.00001 0.00000 0.00002 0.00002 2.00165 A5 2.07436 -0.00001 0.00000 0.00003 0.00003 2.07439 A6 2.08832 -0.00001 0.00000 -0.00022 -0.00022 2.08810 A7 1.76400 0.00001 0.00000 0.00006 0.00006 1.76406 A8 1.59489 0.00001 0.00000 0.00024 0.00024 1.59512 A9 1.80439 0.00001 0.00000 0.00003 0.00003 1.80442 A10 2.00162 0.00001 0.00000 0.00003 0.00003 2.00165 A11 2.08816 -0.00001 0.00000 -0.00006 -0.00006 2.08810 A12 2.07451 -0.00001 0.00000 -0.00013 -0.00013 2.07439 A13 2.04990 0.00000 0.00000 -0.00001 -0.00001 2.04989 A14 2.12382 -0.00003 0.00000 -0.00003 -0.00003 2.12379 A15 2.04978 0.00002 0.00000 0.00012 0.00012 2.04989 A16 2.08812 -0.00001 0.00000 -0.00002 -0.00002 2.08810 A17 2.07438 0.00001 0.00000 0.00000 0.00000 2.07439 A18 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A19 2.04984 0.00000 0.00000 0.00005 0.00005 2.04989 A20 2.12390 -0.00003 0.00000 -0.00011 -0.00011 2.12379 A21 2.04968 0.00003 0.00000 0.00022 0.00022 2.04989 A22 2.07439 0.00001 0.00000 0.00000 0.00000 2.07439 A23 2.08816 -0.00001 0.00000 -0.00006 -0.00006 2.08810 A24 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A25 1.80431 0.00001 0.00000 0.00010 0.00010 1.80442 A26 1.76383 0.00001 0.00000 0.00023 0.00023 1.76406 A27 1.59545 -0.00003 0.00000 -0.00032 -0.00032 1.59512 A28 1.80428 0.00001 0.00000 0.00013 0.00013 1.80442 A29 1.59547 -0.00002 0.00000 -0.00034 -0.00034 1.59512 A30 1.76374 0.00001 0.00000 0.00032 0.00032 1.76406 D1 -2.01655 -0.00001 0.00000 0.00075 0.00075 -2.01580 D2 -0.00085 0.00000 0.00000 0.00085 0.00085 0.00000 D3 2.09590 0.00000 0.00000 0.00079 0.00079 2.09669 D4 -0.00081 0.00000 0.00000 0.00081 0.00081 0.00000 D5 2.01489 0.00001 0.00000 0.00091 0.00091 2.01580 D6 -2.17155 0.00001 0.00000 0.00085 0.00085 -2.17070 D7 2.17001 0.00000 0.00000 0.00069 0.00069 2.17070 D8 -2.09747 0.00001 0.00000 0.00078 0.00078 -2.09669 D9 -0.00072 0.00000 0.00000 0.00072 0.00072 0.00000 D10 -1.63716 -0.00001 0.00000 -0.00085 -0.00085 -1.63801 D11 1.13074 -0.00001 0.00000 -0.00059 -0.00059 1.13015 D12 2.91506 -0.00003 0.00000 -0.00102 -0.00102 2.91403 D13 -0.60024 -0.00002 0.00000 -0.00076 -0.00076 -0.60100 D14 0.30447 0.00000 0.00000 -0.00068 -0.00068 0.30379 D15 3.07236 0.00000 0.00000 -0.00042 -0.00042 3.07194 D16 1.63770 0.00001 0.00000 0.00030 0.00030 1.63801 D17 -1.12993 0.00000 0.00000 -0.00022 -0.00022 -1.13015 D18 -0.30403 0.00000 0.00000 0.00024 0.00024 -0.30379 D19 -3.07167 -0.00001 0.00000 -0.00028 -0.00028 -3.07194 D20 -2.91459 0.00003 0.00000 0.00056 0.00056 -2.91403 D21 0.60096 0.00002 0.00000 0.00004 0.00004 0.60100 D22 -3.07157 -0.00001 0.00000 -0.00038 -0.00038 -3.07194 D23 0.60135 -0.00001 0.00000 -0.00035 -0.00035 0.60100 D24 -0.30365 -0.00001 0.00000 -0.00014 -0.00014 -0.30379 D25 -2.91392 -0.00001 0.00000 -0.00012 -0.00012 -2.91404 D26 -0.60096 0.00001 0.00000 -0.00004 -0.00004 -0.60100 D27 3.07184 0.00001 0.00000 0.00010 0.00010 3.07194 D28 2.91456 0.00000 0.00000 -0.00052 -0.00052 2.91404 D29 0.30418 0.00000 0.00000 -0.00039 -0.00039 0.30379 D30 -1.13012 0.00001 0.00000 -0.00003 -0.00003 -1.13015 D31 1.63780 0.00001 0.00000 0.00021 0.00021 1.63801 D32 -0.00055 0.00000 0.00000 0.00055 0.00055 0.00000 D33 2.09622 0.00000 0.00000 0.00047 0.00047 2.09669 D34 -2.17113 0.00000 0.00000 0.00043 0.00043 -2.17070 D35 2.17004 0.00000 0.00000 0.00066 0.00066 2.17070 D36 -2.01638 0.00000 0.00000 0.00058 0.00058 -2.01580 D37 -0.00054 0.00000 0.00000 0.00054 0.00054 0.00000 D38 -2.09731 0.00000 0.00000 0.00062 0.00062 -2.09669 D39 -0.00054 0.00000 0.00000 0.00054 0.00054 0.00000 D40 2.01530 0.00000 0.00000 0.00050 0.00050 2.01580 D41 1.13052 -0.00001 0.00000 -0.00037 -0.00037 1.13015 D42 -1.63715 -0.00001 0.00000 -0.00085 -0.00085 -1.63801 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001499 0.001800 YES RMS Displacement 0.000484 0.001200 YES Predicted change in Energy=-1.105318D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.14 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,7) 1.3815 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.0739 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0743 -DE/DX = 0.0 ! ! R7 R(2,12) 1.3815 -DE/DX = -0.0001 ! ! R8 R(7,8) 1.0764 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3815 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0739 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0764 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3815 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0739 -DE/DX = 0.0 ! ! R16 R(9,14) 2.1401 -DE/DX = 0.0 ! ! A1 A(2,1,3) 91.3903 -DE/DX = 0.0 ! ! A2 A(2,1,4) 101.0654 -DE/DX = 0.0 ! ! A3 A(2,1,7) 103.377 -DE/DX = 0.0 ! ! A4 A(3,1,4) 114.6848 -DE/DX = 0.0 ! ! A5 A(3,1,7) 118.8521 -DE/DX = 0.0 ! ! A6 A(4,1,7) 119.6518 -DE/DX = 0.0 ! ! A7 A(1,2,5) 101.07 -DE/DX = 0.0 ! ! A8 A(1,2,6) 91.3804 -DE/DX = 0.0 ! ! A9 A(1,2,12) 103.384 -DE/DX = 0.0 ! ! A10 A(5,2,6) 114.6842 -DE/DX = 0.0 ! ! A11 A(5,2,12) 119.6429 -DE/DX = 0.0 ! ! A12 A(6,2,12) 118.8608 -DE/DX = 0.0 ! ! A13 A(1,7,8) 117.4508 -DE/DX = 0.0 ! ! A14 A(1,7,9) 121.6858 -DE/DX = 0.0 ! ! A15 A(8,7,9) 117.4437 -DE/DX = 0.0 ! ! A16 A(7,9,10) 119.6407 -DE/DX = 0.0 ! ! A17 A(7,9,11) 118.8533 -DE/DX = 0.0 ! ! A18 A(10,9,11) 114.6857 -DE/DX = 0.0 ! ! A19 A(2,12,13) 117.4473 -DE/DX = 0.0 ! ! A20 A(2,12,14) 121.6906 -DE/DX = 0.0 ! ! A21 A(13,12,14) 117.4379 -DE/DX = 0.0 ! ! A22 A(12,14,15) 118.8538 -DE/DX = 0.0 ! ! A23 A(12,14,16) 119.6426 -DE/DX = 0.0 ! ! A24 A(15,14,16) 114.6864 -DE/DX = 0.0 ! ! A25 A(7,9,14) 103.3795 -DE/DX = 0.0 ! ! A26 A(10,9,14) 101.0601 -DE/DX = 0.0 ! ! A27 A(11,9,14) 91.4125 -DE/DX = 0.0 ! ! A28 A(9,14,12) 103.3778 -DE/DX = 0.0 ! ! A29 A(9,14,15) 91.4136 -DE/DX = 0.0 ! ! A30 A(9,14,16) 101.0548 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -115.54 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -0.0487 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 120.0861 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -0.0465 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 115.4447 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -124.4204 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) 124.3326 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) -120.1762 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) -0.0413 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -93.8021 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 64.7865 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 167.0204 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -34.391 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 17.4449 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 176.0335 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 93.8335 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -64.7402 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) -17.4198 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -175.9936 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) -166.9938 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) 34.4325 -DE/DX = 0.0 ! ! D22 D(1,7,9,10) -175.9878 -DE/DX = 0.0 ! ! D23 D(1,7,9,11) 34.4547 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -17.3978 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -166.9553 -DE/DX = 0.0 ! ! D26 D(2,12,14,15) -34.4324 -DE/DX = 0.0 ! ! D27 D(2,12,14,16) 176.0037 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 166.992 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 17.4281 -DE/DX = 0.0 ! ! D30 D(1,7,9,14) -64.7511 -DE/DX = 0.0 ! ! D31 D(8,7,9,14) 93.8389 -DE/DX = 0.0 ! ! D32 D(7,9,14,12) -0.0317 -DE/DX = 0.0 ! ! D33 D(7,9,14,15) 120.1044 -DE/DX = 0.0 ! ! D34 D(7,9,14,16) -124.3964 -DE/DX = 0.0 ! ! D35 D(10,9,14,12) 124.3339 -DE/DX = 0.0 ! ! D36 D(10,9,14,15) -115.53 -DE/DX = 0.0 ! ! D37 D(10,9,14,16) -0.0309 -DE/DX = 0.0 ! ! D38 D(11,9,14,12) -120.1672 -DE/DX = 0.0 ! ! D39 D(11,9,14,15) -0.0311 -DE/DX = 0.0 ! ! D40 D(11,9,14,16) 115.468 -DE/DX = 0.0 ! ! D41 D(2,12,14,9) 64.7738 -DE/DX = 0.0 ! ! D42 D(13,12,14,9) -93.8019 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|19-Mar-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||boat opt+freq||0,1|C,0 .6695357302,0.1030327048,0.8500149717|C,-0.8778803146,-0.3892609109,-0 .5438284925|H,1.4159757902,0.052834749,0.0790803109|H,0.3830997085,1.0 986841837,1.1328182483|H,-1.4629325126,0.5112088951,-0.5289485791|H,-0 .1691258865,-0.4505197026,-1.3487681187|C,0.6001857047,-0.9178145739,1 .7782983162|H,0.00019811,-0.7503519356,2.6561052729|C,0.8806973182,-2. 2273053935,1.4391331377|H,0.7541068441,-3.004019309,2.1699045587|H,1.6 408636637,-2.4212944449,0.7053055666|C,-1.4089490166,-1.5576938164,-0. 0325564939|H,-2.2643513312,-1.4721054295,0.6151550808|C,-0.6659789908, -2.7198233757,0.0443689984|H,0.055872894,-2.9254468289,-0.724156018|H, 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File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sat Mar 19 15:21:45 2011.