Entering Link 1 = C:\G09W\l1.exe PID= 2660. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 10-Nov-2011 ****************************************** %chk=H:\Computational Labs\Mod3\cope_chair_reoptimised_DFT_opt+freq.chk ------------------------------------------------------------------- # opt freq rb3lyp/6-31g(d) scrf=check guess=input geom=connectivity ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=1,74=-5,116=1/1,2,3; 4/5=15/1; 5/5=2,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=5,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.95041 -1.21871 -0.25422 H 0.81424 -1.29979 -1.33119 H 1.31203 -2.14527 0.19134 C 1.43142 -0.00004 0.26014 C 0.95035 1.21867 -0.2542 H 1.31207 2.14521 0.19135 H 0.81429 1.29976 -1.33119 H 1.82461 -0.00004 1.2773 C -0.95046 -1.21867 0.25421 H -0.81425 -1.29976 1.33118 H -1.31215 -2.14521 -0.19134 C -1.43144 0.00003 -0.26012 C -0.95029 1.21871 0.25419 H -1.31203 2.14537 -0.19139 H -0.81417 1.29981 1.33117 H -1.82469 0.00005 -1.27726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 estimate D2E/DX2 ! ! R2 R(1,3) 1.0899 estimate D2E/DX2 ! ! R3 R(1,4) 1.4075 estimate D2E/DX2 ! ! R4 R(1,9) 1.9677 estimate D2E/DX2 ! ! R5 R(1,10) 2.3736 estimate D2E/DX2 ! ! R6 R(1,11) 2.4457 estimate D2E/DX2 ! ! R7 R(2,9) 2.3737 estimate D2E/DX2 ! ! R8 R(3,9) 2.4457 estimate D2E/DX2 ! ! R9 R(4,5) 1.4076 estimate D2E/DX2 ! ! R10 R(4,8) 1.0905 estimate D2E/DX2 ! ! R11 R(5,6) 1.0899 estimate D2E/DX2 ! ! R12 R(5,7) 1.0886 estimate D2E/DX2 ! ! R13 R(5,13) 1.9675 estimate D2E/DX2 ! ! R14 R(5,14) 2.4456 estimate D2E/DX2 ! ! R15 R(5,15) 2.3735 estimate D2E/DX2 ! ! R16 R(6,13) 2.4455 estimate D2E/DX2 ! ! R17 R(7,13) 2.3735 estimate D2E/DX2 ! ! R18 R(9,10) 1.0886 estimate D2E/DX2 ! ! R19 R(9,11) 1.0899 estimate D2E/DX2 ! ! R20 R(9,12) 1.4075 estimate D2E/DX2 ! ! R21 R(12,13) 1.4076 estimate D2E/DX2 ! ! R22 R(12,16) 1.0905 estimate D2E/DX2 ! ! R23 R(13,14) 1.09 estimate D2E/DX2 ! ! R24 R(13,15) 1.0886 estimate D2E/DX2 ! ! A1 A(2,1,3) 112.4976 estimate D2E/DX2 ! ! A2 A(2,1,4) 117.9549 estimate D2E/DX2 ! ! A3 A(2,1,10) 124.421 estimate D2E/DX2 ! ! A4 A(2,1,11) 83.1945 estimate D2E/DX2 ! ! A5 A(3,1,4) 118.2492 estimate D2E/DX2 ! ! A6 A(3,1,10) 86.8235 estimate D2E/DX2 ! ! A7 A(3,1,11) 88.5319 estimate D2E/DX2 ! ! A8 A(4,1,9) 103.6331 estimate D2E/DX2 ! ! A9 A(4,1,10) 92.267 estimate D2E/DX2 ! ! A10 A(4,1,11) 129.4024 estimate D2E/DX2 ! ! A11 A(10,1,11) 44.1205 estimate D2E/DX2 ! ! A12 A(1,4,5) 119.9556 estimate D2E/DX2 ! ! A13 A(1,4,8) 117.6501 estimate D2E/DX2 ! ! A14 A(5,4,8) 117.6496 estimate D2E/DX2 ! ! A15 A(4,5,6) 118.246 estimate D2E/DX2 ! ! A16 A(4,5,7) 117.9526 estimate D2E/DX2 ! ! A17 A(4,5,13) 103.637 estimate D2E/DX2 ! ! A18 A(4,5,14) 129.4103 estimate D2E/DX2 ! ! A19 A(4,5,15) 92.2702 estimate D2E/DX2 ! ! A20 A(6,5,7) 112.4953 estimate D2E/DX2 ! ! A21 A(6,5,14) 88.5323 estimate D2E/DX2 ! ! A22 A(6,5,15) 86.8247 estimate D2E/DX2 ! ! A23 A(7,5,14) 83.1974 estimate D2E/DX2 ! ! A24 A(7,5,15) 124.4278 estimate D2E/DX2 ! ! A25 A(14,5,15) 44.1246 estimate D2E/DX2 ! ! A26 A(1,9,12) 103.634 estimate D2E/DX2 ! ! A27 A(2,9,3) 44.1206 estimate D2E/DX2 ! ! A28 A(2,9,10) 124.418 estimate D2E/DX2 ! ! A29 A(2,9,11) 86.8258 estimate D2E/DX2 ! ! A30 A(2,9,12) 92.2682 estimate D2E/DX2 ! ! A31 A(3,9,10) 83.1918 estimate D2E/DX2 ! ! A32 A(3,9,11) 88.5332 estimate D2E/DX2 ! ! A33 A(3,9,12) 129.4037 estimate D2E/DX2 ! ! A34 A(10,9,11) 112.4971 estimate D2E/DX2 ! ! A35 A(10,9,12) 117.9553 estimate D2E/DX2 ! ! A36 A(11,9,12) 118.2492 estimate D2E/DX2 ! ! A37 A(9,12,13) 119.9559 estimate D2E/DX2 ! ! A38 A(9,12,16) 117.6503 estimate D2E/DX2 ! ! A39 A(13,12,16) 117.6497 estimate D2E/DX2 ! ! A40 A(5,13,12) 103.638 estimate D2E/DX2 ! ! A41 A(6,13,7) 44.1227 estimate D2E/DX2 ! ! A42 A(6,13,12) 129.4094 estimate D2E/DX2 ! ! A43 A(6,13,14) 88.5348 estimate D2E/DX2 ! ! A44 A(6,13,15) 83.1954 estimate D2E/DX2 ! ! A45 A(7,13,12) 92.2715 estimate D2E/DX2 ! ! A46 A(7,13,14) 86.827 estimate D2E/DX2 ! ! A47 A(7,13,15) 124.4242 estimate D2E/DX2 ! ! A48 A(12,13,14) 118.2461 estimate D2E/DX2 ! ! A49 A(12,13,15) 117.9531 estimate D2E/DX2 ! ! A50 A(14,13,15) 112.4948 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 41.4247 estimate D2E/DX2 ! ! D2 D(2,1,4,8) -163.5354 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -177.597 estimate D2E/DX2 ! ! D4 D(3,1,4,8) -22.557 estimate D2E/DX2 ! ! D5 D(9,1,4,5) -65.1784 estimate D2E/DX2 ! ! D6 D(9,1,4,8) 89.8615 estimate D2E/DX2 ! ! D7 D(10,1,4,5) -89.9859 estimate D2E/DX2 ! ! D8 D(10,1,4,8) 65.054 estimate D2E/DX2 ! ! D9 D(11,1,4,5) -63.7847 estimate D2E/DX2 ! ! D10 D(11,1,4,8) 91.2553 estimate D2E/DX2 ! ! D11 D(4,1,9,12) 54.0155 estimate D2E/DX2 ! ! D12 D(1,4,5,6) 177.6038 estimate D2E/DX2 ! ! D13 D(1,4,5,7) -41.4305 estimate D2E/DX2 ! ! D14 D(1,4,5,13) 65.1812 estimate D2E/DX2 ! ! D15 D(1,4,5,14) 63.787 estimate D2E/DX2 ! ! D16 D(1,4,5,15) 89.9897 estimate D2E/DX2 ! ! D17 D(8,4,5,6) 22.5638 estimate D2E/DX2 ! ! D18 D(8,4,5,7) 163.5294 estimate D2E/DX2 ! ! D19 D(8,4,5,13) -89.8589 estimate D2E/DX2 ! ! D20 D(8,4,5,14) -91.253 estimate D2E/DX2 ! ! D21 D(8,4,5,15) -65.0503 estimate D2E/DX2 ! ! D22 D(4,5,13,12) -54.0162 estimate D2E/DX2 ! ! D23 D(1,9,12,13) -65.1761 estimate D2E/DX2 ! ! D24 D(1,9,12,16) 89.8655 estimate D2E/DX2 ! ! D25 D(2,9,12,13) -89.9831 estimate D2E/DX2 ! ! D26 D(2,9,12,16) 65.0585 estimate D2E/DX2 ! ! D27 D(3,9,12,13) -63.7817 estimate D2E/DX2 ! ! D28 D(3,9,12,16) 91.2599 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 41.4248 estimate D2E/DX2 ! ! D30 D(10,9,12,16) -163.5336 estimate D2E/DX2 ! ! D31 D(11,9,12,13) -177.5974 estimate D2E/DX2 ! ! D32 D(11,9,12,16) -22.5557 estimate D2E/DX2 ! ! D33 D(9,12,13,5) 65.179 estimate D2E/DX2 ! ! D34 D(9,12,13,6) 63.7843 estimate D2E/DX2 ! ! D35 D(9,12,13,7) 89.9869 estimate D2E/DX2 ! ! D36 D(9,12,13,14) 177.6043 estimate D2E/DX2 ! ! D37 D(9,12,13,15) -41.4301 estimate D2E/DX2 ! ! D38 D(16,12,13,5) -89.8628 estimate D2E/DX2 ! ! D39 D(16,12,13,6) -91.2575 estimate D2E/DX2 ! ! D40 D(16,12,13,7) -65.0549 estimate D2E/DX2 ! ! D41 D(16,12,13,14) 22.5625 estimate D2E/DX2 ! ! D42 D(16,12,13,15) 163.5282 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950406 -1.218708 -0.254215 2 1 0 0.814239 -1.299786 -1.331195 3 1 0 1.312030 -2.145274 0.191343 4 6 0 1.431423 -0.000037 0.260137 5 6 0 0.950353 1.218667 -0.254197 6 1 0 1.312069 2.145206 0.191351 7 1 0 0.814288 1.299763 -1.331190 8 1 0 1.824610 -0.000039 1.277297 9 6 0 -0.950456 -1.218667 0.254206 10 1 0 -0.814247 -1.299761 1.331179 11 1 0 -1.312148 -2.145215 -0.191335 12 6 0 -1.431436 0.000029 -0.260124 13 6 0 -0.950289 1.218712 0.254188 14 1 0 -1.312029 2.145374 -0.191392 15 1 0 -0.814167 1.299810 1.331174 16 1 0 -1.824691 0.000046 -1.277257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088577 0.000000 3 H 1.089872 1.811289 0.000000 4 C 1.407514 2.145367 2.149659 0.000000 5 C 2.437375 2.742455 3.412539 1.407554 0.000000 6 H 3.412513 3.799204 4.290481 2.149661 1.089874 7 H 2.742462 2.599549 3.799228 2.145380 1.088579 8 H 2.143576 3.084546 2.458469 1.090510 2.143606 9 C 1.967680 2.373652 2.445689 2.675526 3.132434 10 H 2.373615 3.120930 2.556399 2.807036 3.459727 11 H 2.445715 2.556473 2.651934 3.511809 4.054450 12 C 2.675542 2.807092 3.511802 2.909748 2.675450 13 C 3.132432 3.459744 4.054435 2.675433 1.967459 14 H 4.054578 4.205864 5.043990 3.511865 2.445629 15 H 3.459784 4.061750 4.205773 2.807026 2.373502 16 H 3.198927 2.942180 4.074089 3.600814 3.198837 6 7 8 9 10 6 H 0.000000 7 H 1.811268 0.000000 8 H 2.458466 3.084549 0.000000 9 C 4.054455 3.459811 3.198868 0.000000 10 H 4.205737 4.061756 2.942065 1.088577 0.000000 11 H 5.043875 4.205814 4.074054 1.089872 1.811284 12 C 3.511756 2.807092 3.600763 1.407514 2.145372 13 C 2.445527 2.373547 3.198777 2.437379 2.742467 14 H 2.651864 2.556447 4.074107 3.412633 3.799338 15 H 2.556320 3.120905 2.942049 2.742473 2.599570 16 H 4.074038 2.942174 4.454565 2.143578 3.084548 11 12 13 14 15 11 H 0.000000 12 C 2.149659 0.000000 13 C 3.412541 1.407553 0.000000 14 H 4.290589 2.149765 1.090000 0.000000 15 H 3.799239 2.145385 1.088580 1.811368 0.000000 16 H 2.458469 1.090509 2.143607 2.458528 3.084552 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.950576 -1.218578 -0.254214 2 1 0 0.814421 -1.299675 -1.331193 3 1 0 1.312329 -2.145094 0.191344 4 6 0 1.431424 0.000160 0.260138 5 6 0 0.950184 1.218797 -0.254195 6 1 0 1.311771 2.145387 0.191352 7 1 0 0.814108 1.299874 -1.331189 8 1 0 1.824611 0.000213 1.277299 9 6 0 -0.950285 -1.218801 0.254207 10 1 0 -0.814065 -1.299877 1.331181 11 1 0 -1.311849 -2.145400 -0.191334 12 6 0 -1.431435 -0.000173 -0.260122 13 6 0 -0.950458 1.218577 0.254189 14 1 0 -1.312327 2.145189 -0.191391 15 1 0 -0.814347 1.299694 1.331175 16 1 0 -1.824690 -0.000211 -1.277256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147393 4.0704206 2.4589648 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6200063583 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from file: "H:\Computational Labs\Mod3\cope_chair_reoptimised_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000069 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19751055. SCF Done: E(RB3LYP) = -234.556982806 A.U. after 6 cycles Convg = 0.4559D-08 -V/T = 2.0102 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18656 -10.18655 -10.18654 -10.18653 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80653 -0.74814 -0.69940 -0.62958 Alpha occ. eigenvalues -- -0.55616 -0.54150 -0.46976 -0.44892 -0.43220 Alpha occ. eigenvalues -- -0.40021 -0.37179 -0.36422 -0.35741 -0.34739 Alpha occ. eigenvalues -- -0.33444 -0.26416 -0.19344 Alpha virt. eigenvalues -- -0.01124 0.06354 0.10946 0.11180 0.13039 Alpha virt. eigenvalues -- 0.14653 0.15207 0.15426 0.18924 0.19151 Alpha virt. eigenvalues -- 0.19791 0.19919 0.22327 0.30421 0.31676 Alpha virt. eigenvalues -- 0.35228 0.35279 0.50254 0.51132 0.51634 Alpha virt. eigenvalues -- 0.52405 0.57508 0.57627 0.60940 0.62549 Alpha virt. eigenvalues -- 0.63433 0.64912 0.66898 0.74323 0.74743 Alpha virt. eigenvalues -- 0.79547 0.80638 0.81040 0.83899 0.85958 Alpha virt. eigenvalues -- 0.86125 0.87831 0.90599 0.93789 0.94172 Alpha virt. eigenvalues -- 0.94242 0.96055 0.97650 1.04808 1.16512 Alpha virt. eigenvalues -- 1.17989 1.22250 1.24485 1.37511 1.39592 Alpha virt. eigenvalues -- 1.40552 1.52938 1.56346 1.58474 1.71491 Alpha virt. eigenvalues -- 1.73400 1.74575 1.80050 1.80935 1.89226 Alpha virt. eigenvalues -- 1.95337 2.01556 2.04023 2.08499 2.08578 Alpha virt. eigenvalues -- 2.09168 2.24237 2.24534 2.26415 2.27452 Alpha virt. eigenvalues -- 2.28712 2.29584 2.30973 2.47290 2.51664 Alpha virt. eigenvalues -- 2.58643 2.59396 2.76191 2.79152 2.81317 Alpha virt. eigenvalues -- 2.84712 4.14461 4.25299 4.26638 4.42180 Alpha virt. eigenvalues -- 4.42275 4.50727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092033 0.375419 0.359558 0.552879 -0.047588 0.005477 2 H 0.375419 0.575610 -0.041728 -0.033095 -0.008054 -0.000122 3 H 0.359558 -0.041728 0.577373 -0.028101 0.005477 -0.000204 4 C 0.552879 -0.033095 -0.028101 4.831716 0.552792 -0.028101 5 C -0.047588 -0.008054 0.005477 0.552792 5.092032 0.359559 6 H 0.005477 -0.000122 -0.000204 -0.028101 0.359559 0.577378 7 H -0.008054 0.004809 -0.000122 -0.033093 0.375417 -0.041724 8 H -0.053263 0.005619 -0.007269 0.377859 -0.053265 -0.007269 9 C 0.148737 -0.023417 -0.009367 -0.040057 -0.021640 0.000564 10 H -0.023420 0.002410 -0.002088 -0.007673 -0.000151 -0.000044 11 H -0.009365 -0.002088 -0.000787 0.002172 0.000564 -0.000002 12 C -0.040055 -0.007672 0.002172 -0.055246 -0.040063 0.002173 13 C -0.021640 -0.000151 0.000564 -0.040065 0.148852 -0.009379 14 H 0.000564 -0.000044 -0.000002 0.002173 -0.009378 -0.000787 15 H -0.000151 0.000066 -0.000044 -0.007674 -0.023431 -0.002089 16 H -0.001116 0.001518 -0.000048 -0.000544 -0.001116 -0.000048 7 8 9 10 11 12 1 C -0.008054 -0.053263 0.148737 -0.023420 -0.009365 -0.040055 2 H 0.004809 0.005619 -0.023417 0.002410 -0.002088 -0.007672 3 H -0.000122 -0.007269 -0.009367 -0.002088 -0.000787 0.002172 4 C -0.033093 0.377859 -0.040057 -0.007673 0.002172 -0.055246 5 C 0.375417 -0.053265 -0.021640 -0.000151 0.000564 -0.040063 6 H -0.041724 -0.007269 0.000564 -0.000044 -0.000002 0.002173 7 H 0.575618 0.005618 -0.000151 0.000066 -0.000044 -0.007672 8 H 0.005618 0.616881 -0.001117 0.001519 -0.000048 -0.000544 9 C -0.000151 -0.001117 5.092039 0.375420 0.359557 0.552879 10 H 0.000066 0.001519 0.375420 0.575613 -0.041729 -0.033094 11 H -0.000044 -0.000048 0.359557 -0.041729 0.577371 -0.028101 12 C -0.007672 -0.000544 0.552879 -0.033094 -0.028101 4.831705 13 C -0.023427 -0.001116 -0.047588 -0.008054 0.005477 0.552785 14 H -0.002088 -0.000048 0.005476 -0.000122 -0.000204 -0.028098 15 H 0.002411 0.001519 -0.008053 0.004809 -0.000122 -0.033095 16 H 0.001519 0.000026 -0.053263 0.005619 -0.007270 0.377859 13 14 15 16 1 C -0.021640 0.000564 -0.000151 -0.001116 2 H -0.000151 -0.000044 0.000066 0.001518 3 H 0.000564 -0.000002 -0.000044 -0.000048 4 C -0.040065 0.002173 -0.007674 -0.000544 5 C 0.148852 -0.009378 -0.023431 -0.001116 6 H -0.009379 -0.000787 -0.002089 -0.000048 7 H -0.023427 -0.002088 0.002411 0.001519 8 H -0.001116 -0.000048 0.001519 0.000026 9 C -0.047588 0.005476 -0.008053 -0.053263 10 H -0.008054 -0.000122 0.004809 0.005619 11 H 0.005477 -0.000204 -0.000122 -0.007270 12 C 0.552785 -0.028098 -0.033095 0.377859 13 C 5.092058 0.359547 0.375414 -0.053264 14 H 0.359547 0.577403 -0.041720 -0.007268 15 H 0.375414 -0.041720 0.575620 0.005618 16 H -0.053264 -0.007268 0.005618 0.616876 Mulliken atomic charges: 1 1 C -0.330015 2 H 0.150919 3 H 0.144616 4 C -0.045943 5 C -0.330005 6 H 0.144617 7 H 0.150918 8 H 0.114898 9 C -0.330018 10 H 0.150920 11 H 0.144616 12 C -0.045931 13 C -0.330012 14 H 0.144596 15 H 0.150921 16 H 0.114902 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034479 4 C 0.068956 5 C -0.034471 9 C -0.034482 12 C 0.068970 13 C -0.034494 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.1126 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3873 YY= -35.5155 ZZ= -36.3866 XY= -0.0007 XZ= 1.6728 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2908 YY= 2.5810 ZZ= 1.7098 XY= -0.0007 XZ= 1.6728 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0017 ZZZ= 0.0000 XYY= 0.0002 XXY= 0.0001 XXZ= -0.0005 XZZ= 0.0003 YZZ= -0.0003 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0218 YYYY= -319.8482 ZZZZ= -91.2817 XXXY= -0.0044 XXXZ= 10.2343 YYYX= -0.0004 YYYZ= 0.0011 ZZZX= 1.4127 ZZZY= 0.0007 XXYY= -111.4088 XXZZ= -73.1146 YYZZ= -70.6311 XXYZ= 0.0004 YYXZ= 3.3159 ZZXY= 0.0001 N-N= 2.306200063583D+02 E-N=-1.003375237456D+03 KE= 2.321952461775D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025292 0.000028866 -0.000012371 2 1 -0.000015220 -0.000014221 0.000003923 3 1 -0.000013953 -0.000004754 0.000006072 4 6 0.000062277 -0.000007029 -0.000026513 5 6 -0.000002197 -0.000021641 -0.000009092 6 1 -0.000013845 0.000004736 0.000005208 7 1 -0.000012381 0.000013559 0.000002948 8 1 -0.000054730 0.000000064 0.000024192 9 6 -0.000025054 0.000029636 0.000014526 10 1 0.000013712 -0.000013675 -0.000004095 11 1 0.000014680 -0.000004453 -0.000007110 12 6 -0.000063825 -0.000005919 0.000024321 13 6 -0.000021025 0.000046697 -0.000023084 14 1 0.000041372 -0.000066605 0.000028847 15 1 0.000009293 0.000014914 -0.000003437 16 1 0.000055604 -0.000000173 -0.000024337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066605 RMS 0.000026188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063996 RMS 0.000009529 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02047 0.02067 0.03001 0.03068 0.03813 Eigenvalues --- 0.04311 0.04990 0.05279 0.05295 0.05463 Eigenvalues --- 0.05690 0.06400 0.06631 0.07862 0.08390 Eigenvalues --- 0.09909 0.10708 0.10752 0.12687 0.13791 Eigenvalues --- 0.13929 0.14177 0.14561 0.14868 0.15092 Eigenvalues --- 0.15323 0.15464 0.18058 0.27109 0.27116 Eigenvalues --- 0.29296 0.29658 0.29935 0.30573 0.30980 Eigenvalues --- 0.31733 0.34754 0.34754 0.39386 0.42001 Eigenvalues --- 0.44394 0.44394 RFO step: Lambda=-1.52136444D-07 EMin= 2.04674068D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012479 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05711 0.00000 0.00000 -0.00001 -0.00001 2.05711 R2 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R3 2.65982 -0.00001 0.00000 -0.00002 -0.00002 2.65979 R4 3.71838 0.00001 0.00000 0.00008 0.00008 3.71845 R5 4.48548 0.00000 0.00000 0.00003 0.00003 4.48552 R6 4.62173 0.00000 0.00000 -0.00009 -0.00009 4.62164 R7 4.48555 0.00000 0.00000 0.00003 0.00003 4.48558 R8 4.62168 0.00000 0.00000 -0.00008 -0.00008 4.62160 R9 2.65989 0.00000 0.00000 0.00000 0.00000 2.65989 R10 2.06076 0.00000 0.00000 0.00000 0.00000 2.06077 R11 2.05956 0.00001 0.00000 0.00000 0.00000 2.05957 R12 2.05712 0.00000 0.00000 -0.00001 -0.00001 2.05711 R13 3.71796 0.00001 0.00000 -0.00004 -0.00004 3.71792 R14 4.62157 -0.00003 0.00000 -0.00029 -0.00029 4.62127 R15 4.48527 0.00000 0.00000 -0.00001 -0.00001 4.48526 R16 4.62138 -0.00001 0.00000 -0.00018 -0.00018 4.62120 R17 4.48535 0.00000 0.00000 -0.00004 -0.00004 4.48531 R18 2.05711 0.00000 0.00000 -0.00001 -0.00001 2.05711 R19 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R20 2.65982 -0.00001 0.00000 -0.00002 -0.00002 2.65979 R21 2.65989 0.00000 0.00000 0.00000 0.00000 2.65989 R22 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R23 2.05980 -0.00006 0.00000 -0.00023 -0.00023 2.05957 R24 2.05712 0.00000 0.00000 0.00000 0.00000 2.05711 A1 1.96345 -0.00001 0.00000 -0.00001 -0.00001 1.96345 A2 2.05870 0.00001 0.00000 0.00009 0.00009 2.05879 A3 2.17156 -0.00001 0.00000 -0.00004 -0.00004 2.17152 A4 1.45202 -0.00001 0.00000 -0.00008 -0.00008 1.45194 A5 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A6 1.51536 -0.00001 0.00000 -0.00013 -0.00013 1.51522 A7 1.54517 -0.00001 0.00000 -0.00006 -0.00006 1.54511 A8 1.80874 0.00000 0.00000 -0.00002 -0.00002 1.80872 A9 1.61036 0.00000 0.00000 0.00002 0.00002 1.61038 A10 2.25850 0.00000 0.00000 0.00000 0.00000 2.25850 A11 0.77005 0.00000 0.00000 0.00000 0.00000 0.77005 A12 2.09362 0.00000 0.00000 0.00001 0.00001 2.09363 A13 2.05338 0.00000 0.00000 -0.00010 -0.00010 2.05328 A14 2.05337 0.00000 0.00000 -0.00010 -0.00010 2.05327 A15 2.06378 0.00001 0.00000 0.00000 0.00000 2.06378 A16 2.05866 0.00001 0.00000 0.00009 0.00009 2.05875 A17 1.80881 0.00000 0.00000 0.00000 0.00000 1.80881 A18 2.25864 -0.00001 0.00000 -0.00001 -0.00001 2.25862 A19 1.61042 0.00001 0.00000 0.00004 0.00004 1.61046 A20 1.96341 -0.00001 0.00000 -0.00003 -0.00003 1.96339 A21 1.54518 0.00000 0.00000 -0.00005 -0.00005 1.54513 A22 1.51538 -0.00001 0.00000 -0.00013 -0.00013 1.51524 A23 1.45207 -0.00001 0.00000 -0.00005 -0.00005 1.45202 A24 2.17167 -0.00001 0.00000 -0.00002 -0.00002 2.17165 A25 0.77012 -0.00001 0.00000 -0.00002 -0.00002 0.77010 A26 1.80875 0.00000 0.00000 -0.00002 -0.00002 1.80873 A27 0.77005 0.00000 0.00000 0.00000 0.00000 0.77005 A28 2.17150 -0.00001 0.00000 -0.00003 -0.00003 2.17147 A29 1.51540 -0.00001 0.00000 -0.00014 -0.00014 1.51526 A30 1.61038 0.00000 0.00000 0.00002 0.00002 1.61040 A31 1.45197 -0.00001 0.00000 -0.00007 -0.00007 1.45190 A32 1.54520 -0.00001 0.00000 -0.00007 -0.00007 1.54513 A33 2.25852 0.00000 0.00000 0.00000 0.00000 2.25852 A34 1.96345 -0.00001 0.00000 -0.00001 -0.00001 1.96344 A35 2.05871 0.00001 0.00000 0.00009 0.00009 2.05880 A36 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A37 2.09363 0.00001 0.00000 0.00001 0.00001 2.09363 A38 2.05339 0.00000 0.00000 -0.00010 -0.00010 2.05328 A39 2.05338 0.00000 0.00000 -0.00010 -0.00010 2.05328 A40 1.80882 0.00000 0.00000 -0.00001 -0.00001 1.80882 A41 0.77009 0.00000 0.00000 0.00001 0.00001 0.77010 A42 2.25862 0.00000 0.00000 0.00002 0.00002 2.25864 A43 1.54522 0.00000 0.00000 -0.00005 -0.00005 1.54517 A44 1.45203 -0.00001 0.00000 -0.00005 -0.00005 1.45198 A45 1.61044 0.00000 0.00000 0.00003 0.00003 1.61047 A46 1.51542 -0.00001 0.00000 -0.00012 -0.00012 1.51529 A47 2.17161 0.00000 0.00000 0.00000 0.00000 2.17161 A48 2.06378 0.00000 0.00000 -0.00002 -0.00002 2.06377 A49 2.05867 0.00001 0.00000 0.00009 0.00009 2.05876 A50 1.96341 0.00000 0.00000 -0.00002 -0.00002 1.96338 D1 0.72300 0.00000 0.00000 -0.00001 -0.00001 0.72299 D2 -2.85423 -0.00001 0.00000 -0.00052 -0.00052 -2.85475 D3 -3.09965 0.00001 0.00000 0.00012 0.00012 -3.09953 D4 -0.39369 0.00000 0.00000 -0.00039 -0.00039 -0.39408 D5 -1.13758 0.00000 0.00000 -0.00001 -0.00001 -1.13758 D6 1.56838 -0.00001 0.00000 -0.00051 -0.00051 1.56787 D7 -1.57055 0.00000 0.00000 -0.00002 -0.00002 -1.57057 D8 1.13541 -0.00001 0.00000 -0.00053 -0.00053 1.13488 D9 -1.11325 0.00000 0.00000 0.00002 0.00002 -1.11323 D10 1.59270 -0.00001 0.00000 -0.00049 -0.00049 1.59222 D11 0.94275 0.00000 0.00000 0.00000 0.00000 0.94275 D12 3.09977 -0.00001 0.00000 -0.00009 -0.00009 3.09968 D13 -0.72310 0.00000 0.00000 -0.00001 -0.00001 -0.72311 D14 1.13763 0.00000 0.00000 0.00002 0.00002 1.13765 D15 1.11329 0.00000 0.00000 0.00000 0.00000 1.11329 D16 1.57062 0.00000 0.00000 0.00004 0.00004 1.57066 D17 0.39381 0.00000 0.00000 0.00042 0.00042 0.39423 D18 2.85413 0.00001 0.00000 0.00050 0.00050 2.85462 D19 -1.56833 0.00001 0.00000 0.00053 0.00053 -1.56780 D20 -1.59267 0.00001 0.00000 0.00050 0.00050 -1.59216 D21 -1.13534 0.00002 0.00000 0.00055 0.00055 -1.13480 D22 -0.94276 0.00000 0.00000 -0.00001 -0.00001 -0.94277 D23 -1.13754 0.00000 0.00000 -0.00002 -0.00002 -1.13756 D24 1.56845 -0.00001 0.00000 -0.00053 -0.00053 1.56792 D25 -1.57050 0.00000 0.00000 -0.00003 -0.00003 -1.57053 D26 1.13549 -0.00001 0.00000 -0.00054 -0.00054 1.13495 D27 -1.11320 0.00000 0.00000 0.00001 0.00001 -1.11320 D28 1.59279 -0.00001 0.00000 -0.00050 -0.00050 1.59229 D29 0.72300 0.00000 0.00000 -0.00001 -0.00001 0.72298 D30 -2.85420 -0.00001 0.00000 -0.00052 -0.00052 -2.85472 D31 -3.09966 0.00001 0.00000 0.00012 0.00012 -3.09954 D32 -0.39367 0.00000 0.00000 -0.00039 -0.00039 -0.39406 D33 1.13759 0.00000 0.00000 0.00003 0.00003 1.13762 D34 1.11325 0.00000 0.00000 0.00001 0.00001 1.11325 D35 1.57057 0.00000 0.00000 0.00005 0.00005 1.57062 D36 3.09978 0.00000 0.00000 -0.00008 -0.00008 3.09970 D37 -0.72309 0.00000 0.00000 -0.00002 -0.00002 -0.72311 D38 -1.56840 0.00001 0.00000 0.00054 0.00054 -1.56787 D39 -1.59274 0.00001 0.00000 0.00052 0.00052 -1.59223 D40 -1.13542 0.00001 0.00000 0.00056 0.00056 -1.13486 D41 0.39379 0.00001 0.00000 0.00043 0.00043 0.39422 D42 2.85410 0.00001 0.00000 0.00049 0.00049 2.85460 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000794 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-7.606562D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9677 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3736 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4457 -DE/DX = 0.0 ! ! R7 R(2,9) 2.3737 -DE/DX = 0.0 ! ! R8 R(3,9) 2.4457 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4076 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0905 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0899 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0886 -DE/DX = 0.0 ! ! R13 R(5,13) 1.9675 -DE/DX = 0.0 ! ! R14 R(5,14) 2.4456 -DE/DX = 0.0 ! ! R15 R(5,15) 2.3735 -DE/DX = 0.0 ! ! R16 R(6,13) 2.4455 -DE/DX = 0.0 ! ! R17 R(7,13) 2.3735 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0886 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R20 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4076 -DE/DX = 0.0 ! ! R22 R(12,16) 1.0905 -DE/DX = 0.0 ! ! R23 R(13,14) 1.09 -DE/DX = -0.0001 ! ! R24 R(13,15) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4976 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9549 -DE/DX = 0.0 ! ! A3 A(2,1,10) 124.421 -DE/DX = 0.0 ! ! A4 A(2,1,11) 83.1945 -DE/DX = 0.0 ! ! A5 A(3,1,4) 118.2492 -DE/DX = 0.0 ! ! A6 A(3,1,10) 86.8235 -DE/DX = 0.0 ! ! A7 A(3,1,11) 88.5319 -DE/DX = 0.0 ! ! A8 A(4,1,9) 103.6331 -DE/DX = 0.0 ! ! A9 A(4,1,10) 92.267 -DE/DX = 0.0 ! ! A10 A(4,1,11) 129.4024 -DE/DX = 0.0 ! ! A11 A(10,1,11) 44.1205 -DE/DX = 0.0 ! ! A12 A(1,4,5) 119.9556 -DE/DX = 0.0 ! ! A13 A(1,4,8) 117.6501 -DE/DX = 0.0 ! ! A14 A(5,4,8) 117.6496 -DE/DX = 0.0 ! ! A15 A(4,5,6) 118.246 -DE/DX = 0.0 ! ! A16 A(4,5,7) 117.9526 -DE/DX = 0.0 ! ! A17 A(4,5,13) 103.637 -DE/DX = 0.0 ! ! A18 A(4,5,14) 129.4103 -DE/DX = 0.0 ! ! A19 A(4,5,15) 92.2702 -DE/DX = 0.0 ! ! A20 A(6,5,7) 112.4953 -DE/DX = 0.0 ! ! A21 A(6,5,14) 88.5323 -DE/DX = 0.0 ! ! A22 A(6,5,15) 86.8247 -DE/DX = 0.0 ! ! A23 A(7,5,14) 83.1974 -DE/DX = 0.0 ! ! A24 A(7,5,15) 124.4278 -DE/DX = 0.0 ! ! A25 A(14,5,15) 44.1246 -DE/DX = 0.0 ! ! A26 A(1,9,12) 103.634 -DE/DX = 0.0 ! ! A27 A(2,9,3) 44.1206 -DE/DX = 0.0 ! ! A28 A(2,9,10) 124.418 -DE/DX = 0.0 ! ! A29 A(2,9,11) 86.8258 -DE/DX = 0.0 ! ! A30 A(2,9,12) 92.2682 -DE/DX = 0.0 ! ! A31 A(3,9,10) 83.1918 -DE/DX = 0.0 ! ! A32 A(3,9,11) 88.5332 -DE/DX = 0.0 ! ! A33 A(3,9,12) 129.4037 -DE/DX = 0.0 ! ! A34 A(10,9,11) 112.4971 -DE/DX = 0.0 ! ! A35 A(10,9,12) 117.9553 -DE/DX = 0.0 ! ! A36 A(11,9,12) 118.2492 -DE/DX = 0.0 ! ! A37 A(9,12,13) 119.9559 -DE/DX = 0.0 ! ! A38 A(9,12,16) 117.6503 -DE/DX = 0.0 ! ! A39 A(13,12,16) 117.6497 -DE/DX = 0.0 ! ! A40 A(5,13,12) 103.638 -DE/DX = 0.0 ! ! A41 A(6,13,7) 44.1227 -DE/DX = 0.0 ! ! A42 A(6,13,12) 129.4094 -DE/DX = 0.0 ! ! A43 A(6,13,14) 88.5348 -DE/DX = 0.0 ! ! A44 A(6,13,15) 83.1954 -DE/DX = 0.0 ! ! A45 A(7,13,12) 92.2715 -DE/DX = 0.0 ! ! A46 A(7,13,14) 86.827 -DE/DX = 0.0 ! ! A47 A(7,13,15) 124.4242 -DE/DX = 0.0 ! ! A48 A(12,13,14) 118.2461 -DE/DX = 0.0 ! ! A49 A(12,13,15) 117.9531 -DE/DX = 0.0 ! ! A50 A(14,13,15) 112.4948 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 41.4247 -DE/DX = 0.0 ! ! D2 D(2,1,4,8) -163.5354 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -177.597 -DE/DX = 0.0 ! ! D4 D(3,1,4,8) -22.557 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -65.1784 -DE/DX = 0.0 ! ! D6 D(9,1,4,8) 89.8615 -DE/DX = 0.0 ! ! D7 D(10,1,4,5) -89.9859 -DE/DX = 0.0 ! ! D8 D(10,1,4,8) 65.054 -DE/DX = 0.0 ! ! D9 D(11,1,4,5) -63.7847 -DE/DX = 0.0 ! ! D10 D(11,1,4,8) 91.2553 -DE/DX = 0.0 ! ! D11 D(4,1,9,12) 54.0155 -DE/DX = 0.0 ! ! D12 D(1,4,5,6) 177.6038 -DE/DX = 0.0 ! ! D13 D(1,4,5,7) -41.4305 -DE/DX = 0.0 ! ! D14 D(1,4,5,13) 65.1812 -DE/DX = 0.0 ! ! D15 D(1,4,5,14) 63.787 -DE/DX = 0.0 ! ! D16 D(1,4,5,15) 89.9897 -DE/DX = 0.0 ! ! D17 D(8,4,5,6) 22.5638 -DE/DX = 0.0 ! ! D18 D(8,4,5,7) 163.5294 -DE/DX = 0.0 ! ! D19 D(8,4,5,13) -89.8589 -DE/DX = 0.0 ! ! D20 D(8,4,5,14) -91.253 -DE/DX = 0.0 ! ! D21 D(8,4,5,15) -65.0503 -DE/DX = 0.0 ! ! D22 D(4,5,13,12) -54.0162 -DE/DX = 0.0 ! ! D23 D(1,9,12,13) -65.1761 -DE/DX = 0.0 ! ! D24 D(1,9,12,16) 89.8655 -DE/DX = 0.0 ! ! D25 D(2,9,12,13) -89.9831 -DE/DX = 0.0 ! ! D26 D(2,9,12,16) 65.0585 -DE/DX = 0.0 ! ! D27 D(3,9,12,13) -63.7817 -DE/DX = 0.0 ! ! D28 D(3,9,12,16) 91.2599 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 41.4248 -DE/DX = 0.0 ! ! D30 D(10,9,12,16) -163.5336 -DE/DX = 0.0 ! ! D31 D(11,9,12,13) -177.5974 -DE/DX = 0.0 ! ! D32 D(11,9,12,16) -22.5557 -DE/DX = 0.0 ! ! D33 D(9,12,13,5) 65.179 -DE/DX = 0.0 ! ! D34 D(9,12,13,6) 63.7843 -DE/DX = 0.0 ! ! D35 D(9,12,13,7) 89.9869 -DE/DX = 0.0 ! ! D36 D(9,12,13,14) 177.6043 -DE/DX = 0.0 ! ! D37 D(9,12,13,15) -41.4301 -DE/DX = 0.0 ! ! D38 D(16,12,13,5) -89.8628 -DE/DX = 0.0 ! ! D39 D(16,12,13,6) -91.2575 -DE/DX = 0.0 ! ! D40 D(16,12,13,7) -65.0549 -DE/DX = 0.0 ! ! D41 D(16,12,13,14) 22.5625 -DE/DX = 0.0 ! ! D42 D(16,12,13,15) 163.5282 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950406 -1.218708 -0.254215 2 1 0 0.814239 -1.299786 -1.331195 3 1 0 1.312030 -2.145274 0.191343 4 6 0 1.431423 -0.000037 0.260137 5 6 0 0.950353 1.218667 -0.254197 6 1 0 1.312069 2.145206 0.191351 7 1 0 0.814288 1.299763 -1.331190 8 1 0 1.824610 -0.000039 1.277297 9 6 0 -0.950456 -1.218667 0.254206 10 1 0 -0.814247 -1.299761 1.331179 11 1 0 -1.312148 -2.145215 -0.191335 12 6 0 -1.431436 0.000029 -0.260124 13 6 0 -0.950289 1.218712 0.254188 14 1 0 -1.312029 2.145374 -0.191392 15 1 0 -0.814167 1.299810 1.331174 16 1 0 -1.824691 0.000046 -1.277257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088577 0.000000 3 H 1.089872 1.811289 0.000000 4 C 1.407514 2.145367 2.149659 0.000000 5 C 2.437375 2.742455 3.412539 1.407554 0.000000 6 H 3.412513 3.799204 4.290481 2.149661 1.089874 7 H 2.742462 2.599549 3.799228 2.145380 1.088579 8 H 2.143576 3.084546 2.458469 1.090510 2.143606 9 C 1.967680 2.373652 2.445689 2.675526 3.132434 10 H 2.373615 3.120930 2.556399 2.807036 3.459727 11 H 2.445715 2.556473 2.651934 3.511809 4.054450 12 C 2.675542 2.807092 3.511802 2.909748 2.675450 13 C 3.132432 3.459744 4.054435 2.675433 1.967459 14 H 4.054578 4.205864 5.043990 3.511865 2.445629 15 H 3.459784 4.061750 4.205773 2.807026 2.373502 16 H 3.198927 2.942180 4.074089 3.600814 3.198837 6 7 8 9 10 6 H 0.000000 7 H 1.811268 0.000000 8 H 2.458466 3.084549 0.000000 9 C 4.054455 3.459811 3.198868 0.000000 10 H 4.205737 4.061756 2.942065 1.088577 0.000000 11 H 5.043875 4.205814 4.074054 1.089872 1.811284 12 C 3.511756 2.807092 3.600763 1.407514 2.145372 13 C 2.445527 2.373547 3.198777 2.437379 2.742467 14 H 2.651864 2.556447 4.074107 3.412633 3.799338 15 H 2.556320 3.120905 2.942049 2.742473 2.599570 16 H 4.074038 2.942174 4.454565 2.143578 3.084548 11 12 13 14 15 11 H 0.000000 12 C 2.149659 0.000000 13 C 3.412541 1.407553 0.000000 14 H 4.290589 2.149765 1.090000 0.000000 15 H 3.799239 2.145385 1.088580 1.811368 0.000000 16 H 2.458469 1.090509 2.143607 2.458528 3.084552 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.950576 -1.218578 -0.254214 2 1 0 0.814421 -1.299675 -1.331193 3 1 0 1.312329 -2.145094 0.191344 4 6 0 1.431424 0.000160 0.260138 5 6 0 0.950184 1.218797 -0.254195 6 1 0 1.311771 2.145387 0.191352 7 1 0 0.814108 1.299874 -1.331189 8 1 0 1.824611 0.000213 1.277299 9 6 0 -0.950285 -1.218801 0.254207 10 1 0 -0.814065 -1.299877 1.331181 11 1 0 -1.311849 -2.145400 -0.191334 12 6 0 -1.431435 -0.000173 -0.260122 13 6 0 -0.950458 1.218577 0.254189 14 1 0 -1.312327 2.145189 -0.191391 15 1 0 -0.814347 1.299694 1.331175 16 1 0 -1.824690 -0.000211 -1.277256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147393 4.0704206 2.4589648 1|1|UNPC-CHWS-274|FOpt|RB3LYP|6-31G(d)|C6H10|CAV09|10-Nov-2011|0||# op t freq rb3lyp/6-31g(d) scrf=check guess=input geom=connectivity||Title Card Required||0,1|C,0.95040569,-1.21870767,-0.25421527|H,0.81423894, -1.29978602,-1.33119461|H,1.31202969,-2.14527443,0.19134317|C,1.431423 42,-0.00003671,0.26013679|C,0.95035254,1.21866731,-0.25419661|H,1.3120 6868,2.14520625,0.19135121|H,0.81428817,1.29976278,-1.33119019|H,1.824 60994,-0.00003907,1.27729747|C,-0.95045555,-1.21866665,0.2542062|H,-0. 81424735,-1.29976081,1.3311794|H,-1.31214839,-2.14521491,-0.19133549|C ,-1.43143577,0.00002898,-0.26012353|C,-0.95028941,1.21871203,0.2541879 3|H,-1.31202886,2.14537415,-0.19139245|H,-0.81416691,1.29980959,1.3311 7418|H,-1.82469114,0.00004561,-1.27725719||Version=IA32W-G09RevB.01|St ate=1-A|HF=-234.5569828|RMSD=4.559e-009|RMSF=2.619e-005|Dipole=0.00000 79,-0.000021,0.0000044|Quadrupole=-3.1901042,1.9188747,1.2712295,0.000 1993,1.2436508,-0.0000264|PG=C01 [X(C6H10)]||@ WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 19:43:33 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=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; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: H:\Computational Labs\Mod3\cope_chair_reoptimised_DFT_opt+freq.chk Charge = 0 Multiplicity = 1 C,0,0.95040569,-1.21870767,-0.25421527 H,0,0.81423894,-1.29978602,-1.33119461 H,0,1.31202969,-2.14527443,0.19134317 C,0,1.43142342,-0.00003671,0.26013679 C,0,0.95035254,1.21866731,-0.25419661 H,0,1.31206868,2.14520625,0.19135121 H,0,0.81428817,1.29976278,-1.33119019 H,0,1.82460994,-0.00003907,1.27729747 C,0,-0.95045555,-1.21866665,0.2542062 H,0,-0.81424735,-1.29976081,1.3311794 H,0,-1.31214839,-2.14521491,-0.19133549 C,0,-1.43143577,0.00002898,-0.26012353 C,0,-0.95028941,1.21871203,0.25418793 H,0,-1.31202886,2.14537415,-0.19139245 H,0,-0.81416691,1.29980959,1.33117418 H,0,-1.82469114,0.00004561,-1.27725719 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.9677 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3736 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4457 calculate D2E/DX2 analytically ! ! R7 R(2,9) 2.3737 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.4457 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4076 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0886 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.9675 calculate D2E/DX2 analytically ! ! R14 R(5,14) 2.4456 calculate D2E/DX2 analytically ! ! R15 R(5,15) 2.3735 calculate D2E/DX2 analytically ! ! R16 R(6,13) 2.4455 calculate D2E/DX2 analytically ! ! R17 R(7,13) 2.3735 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0886 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0899 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.4075 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.4076 calculate D2E/DX2 analytically ! ! R22 R(12,16) 1.0905 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.09 calculate D2E/DX2 analytically ! ! R24 R(13,15) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4976 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.9549 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 124.421 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 83.1945 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 118.2492 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 86.8235 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 88.5319 calculate D2E/DX2 analytically ! ! A8 A(4,1,9) 103.6331 calculate D2E/DX2 analytically ! ! A9 A(4,1,10) 92.267 calculate D2E/DX2 analytically ! ! A10 A(4,1,11) 129.4024 calculate D2E/DX2 analytically ! ! A11 A(10,1,11) 44.1205 calculate D2E/DX2 analytically ! ! A12 A(1,4,5) 119.9556 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 117.6501 calculate D2E/DX2 analytically ! ! A14 A(5,4,8) 117.6496 calculate D2E/DX2 analytically ! ! A15 A(4,5,6) 118.246 calculate D2E/DX2 analytically ! ! A16 A(4,5,7) 117.9526 calculate D2E/DX2 analytically ! ! A17 A(4,5,13) 103.637 calculate D2E/DX2 analytically ! ! A18 A(4,5,14) 129.4103 calculate D2E/DX2 analytically ! ! A19 A(4,5,15) 92.2702 calculate D2E/DX2 analytically ! ! A20 A(6,5,7) 112.4953 calculate D2E/DX2 analytically ! ! A21 A(6,5,14) 88.5323 calculate D2E/DX2 analytically ! ! A22 A(6,5,15) 86.8247 calculate D2E/DX2 analytically ! ! A23 A(7,5,14) 83.1974 calculate D2E/DX2 analytically ! ! A24 A(7,5,15) 124.4278 calculate D2E/DX2 analytically ! ! A25 A(14,5,15) 44.1246 calculate D2E/DX2 analytically ! ! A26 A(1,9,12) 103.634 calculate D2E/DX2 analytically ! ! A27 A(2,9,3) 44.1206 calculate D2E/DX2 analytically ! ! A28 A(2,9,10) 124.418 calculate D2E/DX2 analytically ! ! A29 A(2,9,11) 86.8258 calculate D2E/DX2 analytically ! ! A30 A(2,9,12) 92.2682 calculate D2E/DX2 analytically ! ! A31 A(3,9,10) 83.1918 calculate D2E/DX2 analytically ! ! A32 A(3,9,11) 88.5332 calculate D2E/DX2 analytically ! ! A33 A(3,9,12) 129.4037 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 112.4971 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 117.9553 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 118.2492 calculate D2E/DX2 analytically ! ! A37 A(9,12,13) 119.9559 calculate D2E/DX2 analytically ! ! A38 A(9,12,16) 117.6503 calculate D2E/DX2 analytically ! ! A39 A(13,12,16) 117.6497 calculate D2E/DX2 analytically ! ! A40 A(5,13,12) 103.638 calculate D2E/DX2 analytically ! ! A41 A(6,13,7) 44.1227 calculate D2E/DX2 analytically ! ! A42 A(6,13,12) 129.4094 calculate D2E/DX2 analytically ! ! A43 A(6,13,14) 88.5348 calculate D2E/DX2 analytically ! ! A44 A(6,13,15) 83.1954 calculate D2E/DX2 analytically ! ! A45 A(7,13,12) 92.2715 calculate D2E/DX2 analytically ! ! A46 A(7,13,14) 86.827 calculate D2E/DX2 analytically ! ! A47 A(7,13,15) 124.4242 calculate D2E/DX2 analytically ! ! A48 A(12,13,14) 118.2461 calculate D2E/DX2 analytically ! ! A49 A(12,13,15) 117.9531 calculate D2E/DX2 analytically ! ! A50 A(14,13,15) 112.4948 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 41.4247 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,8) -163.5354 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -177.597 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,8) -22.557 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) -65.1784 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,8) 89.8615 calculate D2E/DX2 analytically ! ! D7 D(10,1,4,5) -89.9859 calculate D2E/DX2 analytically ! ! D8 D(10,1,4,8) 65.054 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,5) -63.7847 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,8) 91.2553 calculate D2E/DX2 analytically ! ! D11 D(4,1,9,12) 54.0155 calculate D2E/DX2 analytically ! ! D12 D(1,4,5,6) 177.6038 calculate D2E/DX2 analytically ! ! D13 D(1,4,5,7) -41.4305 calculate D2E/DX2 analytically ! ! D14 D(1,4,5,13) 65.1812 calculate D2E/DX2 analytically ! ! D15 D(1,4,5,14) 63.787 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,15) 89.9897 calculate D2E/DX2 analytically ! ! D17 D(8,4,5,6) 22.5638 calculate D2E/DX2 analytically ! ! D18 D(8,4,5,7) 163.5294 calculate D2E/DX2 analytically ! ! D19 D(8,4,5,13) -89.8589 calculate D2E/DX2 analytically ! ! D20 D(8,4,5,14) -91.253 calculate D2E/DX2 analytically ! ! D21 D(8,4,5,15) -65.0503 calculate D2E/DX2 analytically ! ! D22 D(4,5,13,12) -54.0162 calculate D2E/DX2 analytically ! ! D23 D(1,9,12,13) -65.1761 calculate D2E/DX2 analytically ! ! D24 D(1,9,12,16) 89.8655 calculate D2E/DX2 analytically ! ! D25 D(2,9,12,13) -89.9831 calculate D2E/DX2 analytically ! ! D26 D(2,9,12,16) 65.0585 calculate D2E/DX2 analytically ! ! D27 D(3,9,12,13) -63.7817 calculate D2E/DX2 analytically ! ! D28 D(3,9,12,16) 91.2599 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 41.4248 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,16) -163.5336 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,13) -177.5974 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,16) -22.5557 calculate D2E/DX2 analytically ! ! D33 D(9,12,13,5) 65.179 calculate D2E/DX2 analytically ! ! D34 D(9,12,13,6) 63.7843 calculate D2E/DX2 analytically ! ! D35 D(9,12,13,7) 89.9869 calculate D2E/DX2 analytically ! ! D36 D(9,12,13,14) 177.6043 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,15) -41.4301 calculate D2E/DX2 analytically ! ! D38 D(16,12,13,5) -89.8628 calculate D2E/DX2 analytically ! ! D39 D(16,12,13,6) -91.2575 calculate D2E/DX2 analytically ! ! D40 D(16,12,13,7) -65.0549 calculate D2E/DX2 analytically ! ! D41 D(16,12,13,14) 22.5625 calculate D2E/DX2 analytically ! ! D42 D(16,12,13,15) 163.5282 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950406 -1.218708 -0.254215 2 1 0 0.814239 -1.299786 -1.331195 3 1 0 1.312030 -2.145274 0.191343 4 6 0 1.431423 -0.000037 0.260137 5 6 0 0.950353 1.218667 -0.254197 6 1 0 1.312069 2.145206 0.191351 7 1 0 0.814288 1.299763 -1.331190 8 1 0 1.824610 -0.000039 1.277297 9 6 0 -0.950456 -1.218667 0.254206 10 1 0 -0.814247 -1.299761 1.331179 11 1 0 -1.312148 -2.145215 -0.191335 12 6 0 -1.431436 0.000029 -0.260124 13 6 0 -0.950289 1.218712 0.254188 14 1 0 -1.312029 2.145374 -0.191392 15 1 0 -0.814167 1.299810 1.331174 16 1 0 -1.824691 0.000046 -1.277257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088577 0.000000 3 H 1.089872 1.811289 0.000000 4 C 1.407514 2.145367 2.149659 0.000000 5 C 2.437375 2.742455 3.412539 1.407554 0.000000 6 H 3.412513 3.799204 4.290481 2.149661 1.089874 7 H 2.742462 2.599549 3.799228 2.145380 1.088579 8 H 2.143576 3.084546 2.458469 1.090510 2.143606 9 C 1.967680 2.373652 2.445689 2.675526 3.132434 10 H 2.373615 3.120930 2.556399 2.807036 3.459727 11 H 2.445715 2.556473 2.651934 3.511809 4.054450 12 C 2.675542 2.807092 3.511802 2.909748 2.675450 13 C 3.132432 3.459744 4.054435 2.675433 1.967459 14 H 4.054578 4.205864 5.043990 3.511865 2.445629 15 H 3.459784 4.061750 4.205773 2.807026 2.373502 16 H 3.198927 2.942180 4.074089 3.600814 3.198837 6 7 8 9 10 6 H 0.000000 7 H 1.811268 0.000000 8 H 2.458466 3.084549 0.000000 9 C 4.054455 3.459811 3.198868 0.000000 10 H 4.205737 4.061756 2.942065 1.088577 0.000000 11 H 5.043875 4.205814 4.074054 1.089872 1.811284 12 C 3.511756 2.807092 3.600763 1.407514 2.145372 13 C 2.445527 2.373547 3.198777 2.437379 2.742467 14 H 2.651864 2.556447 4.074107 3.412633 3.799338 15 H 2.556320 3.120905 2.942049 2.742473 2.599570 16 H 4.074038 2.942174 4.454565 2.143578 3.084548 11 12 13 14 15 11 H 0.000000 12 C 2.149659 0.000000 13 C 3.412541 1.407553 0.000000 14 H 4.290589 2.149765 1.090000 0.000000 15 H 3.799239 2.145385 1.088580 1.811368 0.000000 16 H 2.458469 1.090509 2.143607 2.458528 3.084552 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.950576 -1.218578 -0.254214 2 1 0 0.814421 -1.299675 -1.331193 3 1 0 1.312329 -2.145094 0.191344 4 6 0 1.431424 0.000160 0.260138 5 6 0 0.950184 1.218797 -0.254195 6 1 0 1.311771 2.145387 0.191352 7 1 0 0.814108 1.299874 -1.331189 8 1 0 1.824611 0.000213 1.277299 9 6 0 -0.950285 -1.218801 0.254207 10 1 0 -0.814065 -1.299877 1.331181 11 1 0 -1.311849 -2.145400 -0.191334 12 6 0 -1.431435 -0.000173 -0.260122 13 6 0 -0.950458 1.218577 0.254189 14 1 0 -1.312327 2.145189 -0.191391 15 1 0 -0.814347 1.299694 1.331175 16 1 0 -1.824690 -0.000211 -1.277256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147393 4.0704206 2.4589648 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6200063583 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: H:\Computational Labs\Mod3\cope_chair_reoptimised_DFT_opt+freq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19751055. SCF Done: E(RB3LYP) = -234.556982806 A.U. after 1 cycles Convg = 0.5341D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19461484. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.74D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.19D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.14D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.53D-14 2.09D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18656 -10.18655 -10.18654 -10.18653 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80653 -0.74814 -0.69940 -0.62958 Alpha occ. eigenvalues -- -0.55616 -0.54150 -0.46976 -0.44892 -0.43220 Alpha occ. eigenvalues -- -0.40021 -0.37179 -0.36422 -0.35741 -0.34739 Alpha occ. eigenvalues -- -0.33444 -0.26416 -0.19344 Alpha virt. eigenvalues -- -0.01124 0.06354 0.10946 0.11180 0.13039 Alpha virt. eigenvalues -- 0.14653 0.15207 0.15426 0.18924 0.19151 Alpha virt. eigenvalues -- 0.19791 0.19919 0.22327 0.30421 0.31676 Alpha virt. eigenvalues -- 0.35228 0.35279 0.50254 0.51132 0.51634 Alpha virt. eigenvalues -- 0.52405 0.57508 0.57627 0.60940 0.62549 Alpha virt. eigenvalues -- 0.63433 0.64912 0.66898 0.74323 0.74743 Alpha virt. eigenvalues -- 0.79547 0.80638 0.81040 0.83899 0.85958 Alpha virt. eigenvalues -- 0.86125 0.87831 0.90599 0.93789 0.94172 Alpha virt. eigenvalues -- 0.94242 0.96055 0.97650 1.04808 1.16512 Alpha virt. eigenvalues -- 1.17989 1.22250 1.24485 1.37511 1.39592 Alpha virt. eigenvalues -- 1.40552 1.52938 1.56346 1.58474 1.71491 Alpha virt. eigenvalues -- 1.73400 1.74575 1.80050 1.80935 1.89226 Alpha virt. eigenvalues -- 1.95337 2.01556 2.04023 2.08499 2.08578 Alpha virt. eigenvalues -- 2.09168 2.24237 2.24534 2.26415 2.27452 Alpha virt. eigenvalues -- 2.28712 2.29584 2.30973 2.47290 2.51664 Alpha virt. eigenvalues -- 2.58643 2.59396 2.76191 2.79152 2.81317 Alpha virt. eigenvalues -- 2.84712 4.14461 4.25299 4.26638 4.42180 Alpha virt. eigenvalues -- 4.42275 4.50727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092033 0.375419 0.359558 0.552879 -0.047588 0.005477 2 H 0.375419 0.575610 -0.041728 -0.033095 -0.008054 -0.000122 3 H 0.359558 -0.041728 0.577373 -0.028101 0.005477 -0.000204 4 C 0.552879 -0.033095 -0.028101 4.831717 0.552792 -0.028101 5 C -0.047588 -0.008054 0.005477 0.552792 5.092032 0.359559 6 H 0.005477 -0.000122 -0.000204 -0.028101 0.359559 0.577378 7 H -0.008054 0.004809 -0.000122 -0.033093 0.375417 -0.041724 8 H -0.053263 0.005619 -0.007269 0.377859 -0.053265 -0.007269 9 C 0.148737 -0.023417 -0.009367 -0.040057 -0.021640 0.000564 10 H -0.023420 0.002410 -0.002088 -0.007673 -0.000151 -0.000044 11 H -0.009365 -0.002088 -0.000787 0.002172 0.000564 -0.000002 12 C -0.040055 -0.007672 0.002172 -0.055246 -0.040063 0.002173 13 C -0.021640 -0.000151 0.000564 -0.040065 0.148852 -0.009379 14 H 0.000564 -0.000044 -0.000002 0.002173 -0.009378 -0.000787 15 H -0.000151 0.000066 -0.000044 -0.007674 -0.023431 -0.002089 16 H -0.001116 0.001518 -0.000048 -0.000544 -0.001116 -0.000048 7 8 9 10 11 12 1 C -0.008054 -0.053263 0.148737 -0.023420 -0.009365 -0.040055 2 H 0.004809 0.005619 -0.023417 0.002410 -0.002088 -0.007672 3 H -0.000122 -0.007269 -0.009367 -0.002088 -0.000787 0.002172 4 C -0.033093 0.377859 -0.040057 -0.007673 0.002172 -0.055246 5 C 0.375417 -0.053265 -0.021640 -0.000151 0.000564 -0.040063 6 H -0.041724 -0.007269 0.000564 -0.000044 -0.000002 0.002173 7 H 0.575618 0.005618 -0.000151 0.000066 -0.000044 -0.007672 8 H 0.005618 0.616881 -0.001117 0.001519 -0.000048 -0.000544 9 C -0.000151 -0.001117 5.092039 0.375420 0.359557 0.552879 10 H 0.000066 0.001519 0.375420 0.575613 -0.041729 -0.033094 11 H -0.000044 -0.000048 0.359557 -0.041729 0.577372 -0.028101 12 C -0.007672 -0.000544 0.552879 -0.033094 -0.028101 4.831703 13 C -0.023427 -0.001116 -0.047588 -0.008054 0.005477 0.552785 14 H -0.002088 -0.000048 0.005476 -0.000122 -0.000204 -0.028098 15 H 0.002411 0.001519 -0.008053 0.004809 -0.000122 -0.033095 16 H 0.001519 0.000026 -0.053263 0.005619 -0.007270 0.377859 13 14 15 16 1 C -0.021640 0.000564 -0.000151 -0.001116 2 H -0.000151 -0.000044 0.000066 0.001518 3 H 0.000564 -0.000002 -0.000044 -0.000048 4 C -0.040065 0.002173 -0.007674 -0.000544 5 C 0.148852 -0.009378 -0.023431 -0.001116 6 H -0.009379 -0.000787 -0.002089 -0.000048 7 H -0.023427 -0.002088 0.002411 0.001519 8 H -0.001116 -0.000048 0.001519 0.000026 9 C -0.047588 0.005476 -0.008053 -0.053263 10 H -0.008054 -0.000122 0.004809 0.005619 11 H 0.005477 -0.000204 -0.000122 -0.007270 12 C 0.552785 -0.028098 -0.033095 0.377859 13 C 5.092058 0.359547 0.375414 -0.053264 14 H 0.359547 0.577403 -0.041720 -0.007268 15 H 0.375414 -0.041720 0.575620 0.005618 16 H -0.053264 -0.007268 0.005618 0.616876 Mulliken atomic charges: 1 1 C -0.330014 2 H 0.150919 3 H 0.144616 4 C -0.045943 5 C -0.330006 6 H 0.144617 7 H 0.150918 8 H 0.114898 9 C -0.330018 10 H 0.150920 11 H 0.144616 12 C -0.045930 13 C -0.330012 14 H 0.144596 15 H 0.150921 16 H 0.114901 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034479 4 C 0.068955 5 C -0.034471 9 C -0.034482 12 C 0.068971 13 C -0.034494 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.126257 2 H -0.029327 3 H -0.001749 4 C -0.199562 5 C 0.126271 6 H -0.001771 7 H -0.029337 8 H 0.009223 9 C 0.126245 10 H -0.029329 11 H -0.001748 12 C -0.199560 13 C 0.126311 14 H -0.001800 15 H -0.029346 16 H 0.009223 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095180 2 H 0.000000 3 H 0.000000 4 C -0.190339 5 C 0.095163 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.095168 10 H 0.000000 11 H 0.000000 12 C -0.190336 13 C 0.095165 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.1126 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3873 YY= -35.5155 ZZ= -36.3866 XY= -0.0007 XZ= 1.6728 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2908 YY= 2.5810 ZZ= 1.7098 XY= -0.0007 XZ= 1.6728 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0017 ZZZ= 0.0000 XYY= 0.0002 XXY= 0.0001 XXZ= -0.0005 XZZ= 0.0003 YZZ= -0.0003 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0218 YYYY= -319.8482 ZZZZ= -91.2817 XXXY= -0.0044 XXXZ= 10.2343 YYYX= -0.0004 YYYZ= 0.0011 ZZZX= 1.4127 ZZZY= 0.0006 XXYY= -111.4088 XXZZ= -73.1146 YYZZ= -70.6311 XXYZ= 0.0004 YYXZ= 3.3159 ZZXY= 0.0001 N-N= 2.306200063583D+02 E-N=-1.003375236109D+03 KE= 2.321952458487D+02 Exact polarizability: 72.877 -0.001 75.902 6.021 0.000 53.219 Approx polarizability: 136.612 0.001 119.573 14.521 0.001 78.954 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.7132 -0.0009 -0.0007 -0.0006 22.3467 27.4314 Low frequencies --- 39.8704 194.5609 267.8030 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -565.7132 194.5608 267.7699 Red. masses -- 10.4677 2.1449 7.9636 Frc consts -- 1.9738 0.0478 0.3364 IR Inten -- 0.0802 0.8656 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.04 -0.08 0.04 -0.03 0.15 0.38 0.00 -0.08 2 1 -0.11 0.03 0.01 0.17 -0.20 0.15 0.14 0.04 -0.04 3 1 0.14 -0.03 0.01 0.01 0.05 0.33 0.24 -0.02 -0.03 4 6 0.00 -0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 5 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 0.38 0.00 -0.08 6 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 0.24 0.02 -0.03 7 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 0.14 -0.04 -0.04 8 1 0.00 -0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 9 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 -0.38 0.00 0.08 10 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 -0.14 0.04 0.04 11 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 -0.24 -0.02 0.03 12 6 0.00 -0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 13 6 0.45 0.04 -0.08 0.04 -0.03 0.15 -0.38 0.00 0.08 14 1 0.14 -0.03 0.01 0.01 0.05 0.33 -0.24 0.02 0.03 15 1 -0.11 0.03 0.01 0.17 -0.20 0.15 -0.14 -0.04 0.04 16 1 0.00 -0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 4 5 6 A A A Frequencies -- 375.5708 387.7154 439.3464 Red. masses -- 1.9543 4.2985 1.7817 Frc consts -- 0.1624 0.3807 0.2026 IR Inten -- 3.2874 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 2 1 0.16 0.26 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 3 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 4 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 5 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 6 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 7 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 8 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 9 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 10 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 11 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 12 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 13 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 14 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 15 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 16 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 7 8 9 A A A Frequencies -- 487.0947 518.3621 780.1004 Red. masses -- 1.5354 2.7519 1.3930 Frc consts -- 0.2146 0.4357 0.4995 IR Inten -- 1.2355 0.0000 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 0.01 -0.03 0.06 0.08 0.00 0.03 -0.02 2 1 -0.20 0.26 0.01 -0.07 0.14 0.08 0.12 -0.08 -0.03 3 1 0.00 -0.03 -0.23 -0.05 -0.01 -0.04 -0.27 0.01 0.16 4 6 0.10 0.00 0.03 0.24 0.00 0.02 0.11 0.00 -0.05 5 6 -0.05 -0.06 0.01 -0.03 -0.06 0.08 0.00 -0.03 -0.02 6 1 0.00 0.03 -0.23 -0.06 0.01 -0.04 -0.27 -0.01 0.16 7 1 -0.20 -0.26 0.01 -0.07 -0.14 0.08 0.12 0.08 -0.03 8 1 0.39 0.00 -0.08 0.58 0.00 -0.12 -0.46 0.00 0.17 9 6 -0.05 -0.06 0.01 0.04 0.06 -0.08 0.00 0.03 0.02 10 1 -0.20 -0.26 0.01 0.07 0.14 -0.08 -0.12 -0.08 0.03 11 1 0.00 0.03 -0.23 0.05 -0.01 0.04 0.27 0.01 -0.16 12 6 0.10 0.00 0.03 -0.24 0.00 -0.02 -0.11 0.00 0.05 13 6 -0.05 0.06 0.01 0.04 -0.06 -0.08 0.00 -0.03 0.02 14 1 0.00 -0.03 -0.23 0.06 0.01 0.04 0.27 -0.01 -0.16 15 1 -0.20 0.26 0.01 0.07 -0.14 -0.08 -0.12 0.08 0.03 16 1 0.39 0.00 -0.08 -0.58 0.00 0.12 0.46 0.00 -0.17 10 11 12 A A A Frequencies -- 791.4457 828.5271 882.8008 Red. masses -- 1.7485 1.1727 1.1206 Frc consts -- 0.6453 0.4743 0.5145 IR Inten -- 168.1703 0.0005 30.3049 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.00 -0.02 0.03 -0.05 0.00 0.04 -0.02 2 1 -0.11 0.04 0.02 0.27 -0.21 -0.07 -0.10 -0.12 0.01 3 1 0.33 0.03 -0.11 -0.19 0.12 0.27 -0.40 0.01 0.22 4 6 -0.16 0.00 0.03 0.00 0.02 0.00 0.00 -0.04 0.00 5 6 0.05 0.03 0.00 0.02 0.03 0.05 0.00 0.04 0.02 6 1 0.33 -0.03 -0.11 0.19 0.12 -0.27 0.40 0.01 -0.22 7 1 -0.11 -0.04 0.02 -0.27 -0.21 0.07 0.10 -0.12 -0.01 8 1 0.40 0.00 -0.19 0.00 -0.08 0.00 0.00 -0.16 0.00 9 6 0.05 0.03 0.00 -0.02 -0.03 -0.05 0.00 0.04 0.02 10 1 -0.11 -0.04 0.02 0.27 0.21 -0.07 0.10 -0.12 -0.01 11 1 0.33 -0.03 -0.11 -0.19 -0.12 0.27 0.40 0.01 -0.22 12 6 -0.16 0.00 0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 13 6 0.05 -0.03 0.00 0.02 -0.03 0.05 0.00 0.04 -0.02 14 1 0.33 0.03 -0.11 0.19 -0.12 -0.27 -0.40 0.01 0.22 15 1 -0.11 0.04 0.02 -0.27 0.21 0.07 -0.10 -0.12 0.01 16 1 0.40 0.00 -0.19 0.00 0.07 0.00 0.00 -0.16 0.00 13 14 15 A A A Frequencies -- 940.5424 988.7218 989.8175 Red. masses -- 1.2570 1.6862 1.1777 Frc consts -- 0.6552 0.9712 0.6798 IR Inten -- 1.1114 0.0162 18.7658 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.07 0.02 0.10 -0.03 0.01 -0.04 0.03 2 1 -0.20 0.29 0.08 -0.05 -0.10 0.01 -0.25 0.07 0.05 3 1 -0.20 -0.19 -0.16 -0.26 0.15 0.28 0.19 -0.07 -0.18 4 6 0.00 -0.03 0.00 -0.10 0.00 0.01 0.03 0.00 -0.05 5 6 -0.01 0.00 -0.07 0.02 -0.10 -0.03 0.01 0.04 0.03 6 1 0.20 -0.19 0.16 -0.26 -0.15 0.28 0.19 0.07 -0.18 7 1 0.20 0.29 -0.08 -0.05 0.10 0.01 -0.25 -0.07 0.05 8 1 0.00 0.19 0.00 0.34 0.00 -0.17 -0.42 0.00 0.13 9 6 -0.01 0.00 -0.07 -0.03 0.10 0.03 0.01 0.04 0.03 10 1 0.20 0.29 -0.08 0.07 -0.09 -0.01 -0.24 -0.07 0.05 11 1 0.20 -0.19 0.16 0.24 0.14 -0.26 0.20 0.07 -0.19 12 6 0.00 -0.03 0.00 0.09 0.00 -0.01 0.03 0.00 -0.05 13 6 0.01 0.00 0.07 -0.03 -0.10 0.03 0.01 -0.04 0.03 14 1 -0.19 -0.19 -0.16 0.24 -0.14 -0.26 0.20 -0.07 -0.19 15 1 -0.20 0.29 0.08 0.07 0.09 -0.01 -0.24 0.07 0.05 16 1 0.00 0.19 0.00 -0.31 0.00 0.16 -0.44 0.00 0.14 16 17 18 A A A Frequencies -- 1002.1514 1036.7021 1053.3577 Red. masses -- 1.0373 1.6541 1.2822 Frc consts -- 0.6138 1.0474 0.8382 IR Inten -- 0.0000 0.2400 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.03 -0.11 -0.01 -0.02 0.07 0.01 2 1 0.24 0.23 -0.03 -0.08 0.04 -0.01 0.18 -0.01 -0.02 3 1 -0.26 -0.16 -0.07 -0.33 -0.30 -0.12 0.38 0.25 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 5 6 -0.01 -0.01 -0.02 0.03 0.11 -0.01 -0.02 -0.07 0.00 6 1 0.26 -0.16 0.07 -0.33 0.30 -0.12 0.37 -0.24 0.05 7 1 -0.24 0.23 0.03 -0.07 -0.04 -0.02 0.19 0.01 -0.02 8 1 0.00 0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 9 6 0.01 0.01 0.02 0.03 0.11 -0.01 0.02 0.07 -0.01 10 1 0.24 -0.23 -0.03 -0.07 -0.04 -0.02 -0.18 -0.01 0.02 11 1 -0.26 0.16 -0.07 -0.33 0.30 -0.12 -0.38 0.25 -0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 13 6 -0.01 0.01 -0.02 0.03 -0.11 -0.01 0.02 -0.07 0.00 14 1 0.26 0.16 0.07 -0.33 -0.30 -0.12 -0.37 -0.25 -0.05 15 1 -0.24 -0.23 0.03 -0.08 0.04 -0.01 -0.19 0.01 0.02 16 1 0.00 -0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 19 20 21 A A A Frequencies -- 1055.9708 1127.1568 1127.3601 Red. masses -- 1.0491 1.2298 1.2093 Frc consts -- 0.6892 0.9206 0.9056 IR Inten -- 1.4640 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.06 -0.02 0.02 -0.02 -0.03 -0.05 2 1 -0.41 -0.12 0.09 0.34 0.06 -0.05 0.42 -0.02 -0.12 3 1 0.19 0.09 0.02 0.34 0.08 -0.08 -0.08 -0.04 -0.01 4 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.04 5 6 0.01 0.01 -0.02 0.06 -0.02 -0.02 -0.03 0.03 -0.04 6 1 -0.20 0.09 -0.02 -0.34 0.08 0.08 -0.06 0.04 -0.01 7 1 0.40 -0.12 -0.09 -0.32 0.06 0.04 0.44 0.02 -0.12 8 1 0.00 -0.16 0.00 0.01 0.03 0.00 0.26 0.00 -0.06 9 6 0.01 0.01 -0.02 -0.06 0.02 0.02 0.03 -0.03 0.04 10 1 0.41 -0.12 -0.09 0.32 -0.06 -0.04 -0.44 -0.02 0.12 11 1 -0.19 0.09 -0.02 0.34 -0.08 -0.08 0.06 -0.04 0.01 12 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.01 0.00 -0.04 13 6 -0.01 0.01 0.02 0.06 0.02 -0.02 0.02 0.03 0.05 14 1 0.20 0.10 0.02 -0.34 -0.08 0.08 0.08 0.04 0.01 15 1 -0.40 -0.12 0.09 -0.34 -0.06 0.05 -0.43 0.02 0.12 16 1 0.00 -0.16 0.00 -0.01 -0.03 0.00 -0.26 0.00 0.06 22 23 24 A A A Frequencies -- 1160.8137 1259.8821 1271.6745 Red. masses -- 1.3811 1.4096 1.8632 Frc consts -- 1.0965 1.3182 1.7752 IR Inten -- 0.5093 1.4942 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 2 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 3 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 4 6 -0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 0.14 5 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 6 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 7 1 -0.41 0.11 0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 8 1 -0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 0.16 9 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 10 1 -0.41 0.11 0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 11 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 12 6 -0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 13 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 14 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 15 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 16 1 -0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 25 26 27 A A A Frequencies -- 1297.0096 1301.6676 1439.4955 Red. masses -- 1.2889 2.0177 1.4091 Frc consts -- 1.2774 2.0142 1.7204 IR Inten -- 0.0000 1.7119 0.5841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 2 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 3 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 4 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 5 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 6 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 7 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 8 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 9 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 10 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 11 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 12 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 13 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 14 1 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 15 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 16 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 28 29 30 A A A Frequencies -- 1472.5466 1549.4881 1550.4806 Red. masses -- 1.2275 1.2599 1.2369 Frc consts -- 1.5682 1.7823 1.7520 IR Inten -- 0.0000 7.3271 0.0046 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.01 -0.06 -0.04 0.01 0.06 0.03 2 1 -0.10 0.27 -0.02 -0.09 0.33 -0.05 0.09 -0.31 0.05 3 1 0.06 0.19 0.30 0.07 0.15 0.33 -0.05 -0.14 -0.32 4 6 0.00 -0.09 0.00 0.03 0.00 0.02 -0.02 0.00 -0.02 5 6 -0.01 0.00 0.02 -0.01 0.06 -0.04 0.01 -0.06 0.03 6 1 -0.06 0.19 -0.30 0.07 -0.15 0.33 -0.05 0.14 -0.32 7 1 0.10 0.27 0.02 -0.09 -0.33 -0.05 0.09 0.31 0.05 8 1 0.00 0.26 0.00 0.01 0.00 0.04 -0.02 0.00 -0.03 9 6 0.01 0.00 -0.02 -0.01 0.06 -0.03 -0.01 0.06 -0.04 10 1 -0.10 -0.27 -0.02 -0.09 -0.31 -0.05 -0.09 -0.33 -0.05 11 1 0.06 -0.19 0.30 0.07 -0.15 0.31 0.05 -0.15 0.34 12 6 0.00 0.09 0.00 0.03 0.00 0.02 0.02 0.00 0.02 13 6 -0.01 0.00 0.02 -0.01 -0.06 -0.03 -0.01 -0.06 -0.04 14 1 -0.06 -0.19 -0.30 0.07 0.15 0.31 0.05 0.15 0.34 15 1 0.10 -0.26 0.02 -0.09 0.31 -0.05 -0.09 0.32 -0.05 16 1 0.00 -0.26 0.00 0.01 0.00 0.04 0.02 0.00 0.03 31 32 33 A A A Frequencies -- 1555.9836 1609.4042 3127.7646 Red. masses -- 1.6148 2.9382 1.0584 Frc consts -- 2.3034 4.4840 6.1003 IR Inten -- 0.0023 0.0000 0.7447 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 0.02 0.01 2 1 -0.11 0.34 -0.04 -0.04 0.31 -0.07 -0.04 -0.01 -0.28 3 1 -0.01 0.07 0.29 0.03 0.01 0.22 0.09 -0.25 0.13 4 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 5 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.01 0.03 -0.02 6 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 -0.12 -0.33 -0.17 7 1 0.11 0.33 0.04 0.04 0.31 0.07 0.05 -0.02 0.36 8 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.01 0.00 0.02 9 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 -0.02 0.01 10 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 -0.04 0.01 -0.29 11 1 0.01 0.07 -0.29 0.03 -0.01 0.22 0.09 0.25 0.13 12 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 13 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.01 -0.04 -0.02 14 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 -0.14 0.37 -0.19 15 1 -0.11 0.34 -0.04 0.04 -0.31 0.07 0.06 0.02 0.41 16 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.02 0.00 0.04 34 35 36 A A A Frequencies -- 3128.8619 3131.9908 3132.6281 Red. masses -- 1.0585 1.0574 1.0599 Frc consts -- 6.1055 6.1115 6.1282 IR Inten -- 24.4676 50.0351 2.7922 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.02 0.01 0.01 -0.03 -0.02 2 1 0.05 0.02 0.35 -0.04 -0.01 -0.27 0.06 0.02 0.36 3 1 -0.14 0.36 -0.18 0.08 -0.21 0.11 -0.14 0.36 -0.18 4 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 5 6 0.00 0.02 -0.01 0.01 0.04 -0.02 0.00 0.02 -0.01 6 1 -0.09 -0.23 -0.12 -0.15 -0.38 -0.20 -0.09 -0.23 -0.12 7 1 0.03 -0.01 0.21 0.07 -0.02 0.44 0.03 -0.01 0.21 8 1 0.07 0.00 0.18 0.03 0.00 0.07 0.11 0.00 0.27 9 6 0.01 0.03 -0.01 0.00 0.02 -0.01 -0.01 -0.03 0.02 10 1 0.05 -0.02 0.34 0.04 -0.01 0.28 -0.06 0.02 -0.36 11 1 -0.13 -0.36 -0.18 -0.09 -0.22 -0.12 0.14 0.35 0.18 12 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 13 6 0.00 -0.03 -0.01 -0.01 0.03 0.02 0.00 0.02 0.01 14 1 -0.11 0.28 -0.14 0.13 -0.33 0.17 0.08 -0.21 0.10 15 1 0.04 0.01 0.26 -0.06 -0.02 -0.37 -0.03 -0.01 -0.18 16 1 0.08 0.00 0.20 -0.02 0.00 -0.05 -0.10 0.00 -0.26 37 38 39 A A A Frequencies -- 3143.9434 3145.1919 3196.3310 Red. masses -- 1.0886 1.0862 1.1149 Frc consts -- 6.3396 6.3309 6.7108 IR Inten -- 21.7987 0.0005 11.0792 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.01 0.02 0.01 -0.02 0.04 2 1 0.03 0.01 0.19 -0.03 -0.02 -0.22 -0.05 -0.02 -0.32 3 1 -0.01 0.03 -0.02 0.03 -0.07 0.04 -0.11 0.28 -0.13 4 6 0.02 0.00 0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.04 6 1 -0.01 -0.03 -0.02 0.03 0.07 0.04 0.11 0.30 0.14 7 1 0.03 -0.01 0.19 -0.03 0.02 -0.22 0.05 -0.03 0.34 8 1 -0.24 0.00 -0.60 0.23 0.00 0.57 0.00 0.00 0.00 9 6 0.00 0.01 -0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 0.03 -0.01 0.19 0.03 -0.02 0.22 0.05 -0.03 0.33 11 1 -0.01 -0.03 -0.02 -0.03 -0.07 -0.04 0.11 0.29 0.14 12 6 0.02 0.00 0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.02 -0.03 0.05 14 1 -0.01 0.03 -0.02 -0.03 0.07 -0.03 -0.13 0.33 -0.16 15 1 0.03 0.01 0.19 0.03 0.01 0.22 -0.05 -0.03 -0.39 16 1 -0.24 0.00 -0.60 -0.23 0.00 -0.58 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 3199.6621 3200.5037 3202.7438 Red. masses -- 1.1143 1.1139 1.1121 Frc consts -- 6.7217 6.7228 6.7208 IR Inten -- 0.2110 0.2100 61.7623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.05 0.01 -0.02 0.03 0.01 -0.02 0.04 2 1 0.06 0.03 0.39 -0.04 -0.02 -0.28 -0.05 -0.03 -0.38 3 1 0.13 -0.34 0.16 -0.09 0.23 -0.11 -0.12 0.31 -0.15 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 -0.02 -0.03 -0.02 -0.03 -0.05 0.01 0.02 0.04 6 1 0.08 0.21 0.10 0.14 0.37 0.17 -0.11 -0.28 -0.13 7 1 0.04 -0.02 0.23 0.06 -0.03 0.44 -0.05 0.03 -0.34 8 1 0.05 0.00 0.14 0.01 0.00 0.03 -0.06 0.00 -0.16 9 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 10 1 -0.05 0.03 -0.31 -0.05 0.03 -0.38 -0.05 0.03 -0.36 11 1 -0.10 -0.27 -0.13 -0.12 -0.32 -0.15 -0.11 -0.30 -0.14 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.01 -0.03 0.05 -0.01 0.02 -0.03 0.01 -0.02 0.03 14 1 -0.13 0.33 -0.16 0.09 -0.24 0.11 -0.09 0.24 -0.12 15 1 -0.06 -0.03 -0.39 0.04 0.02 0.30 -0.04 -0.02 -0.31 16 1 -0.06 0.00 -0.15 -0.01 0.00 -0.02 -0.06 0.00 -0.15 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 -- 399.74428 443.37954 733.94350 X 0.99990 -0.00010 0.01410 Y 0.00010 1.00000 0.00000 Z -0.01410 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19535 0.11801 Rotational constants (GHZ): 4.51474 4.07042 2.45896 1 imaginary frequencies ignored. Zero-point vibrational energy 372954.6 (Joules/Mol) 89.13829 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.93 385.26 540.36 557.84 632.12 (Kelvin) 700.82 745.81 1122.39 1138.71 1192.06 1270.15 1353.23 1422.55 1424.12 1441.87 1491.58 1515.54 1519.30 1621.73 1622.02 1670.15 1812.69 1829.65 1866.11 1872.81 2071.11 2118.66 2229.37 2230.79 2238.71 2315.57 4500.15 4501.73 4506.23 4507.15 4523.43 4525.22 4598.80 4603.59 4604.81 4608.03 Zero-point correction= 0.142051 (Hartree/Particle) Thermal correction to Energy= 0.147972 Thermal correction to Enthalpy= 0.148916 Thermal correction to Gibbs Free Energy= 0.113166 Sum of electronic and zero-point Energies= -234.414932 Sum of electronic and thermal Energies= -234.409011 Sum of electronic and thermal Enthalpies= -234.408067 Sum of electronic and thermal Free Energies= -234.443817 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.854 23.280 75.243 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.076 17.319 9.747 Vibration 1 0.635 1.847 2.184 Vibration 2 0.673 1.732 1.611 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.886310D-52 -52.052415 -119.855114 Total V=0 0.193343D+14 13.286329 30.592902 Vib (Bot) 0.234872D-64 -64.629169 -148.814160 Vib (Bot) 1 0.102695D+01 0.011551 0.026596 Vib (Bot) 2 0.722563D+00 -0.141125 -0.324951 Vib (Bot) 3 0.482901D+00 -0.316142 -0.727944 Vib (Bot) 4 0.463804D+00 -0.333665 -0.768292 Vib (Bot) 5 0.393678D+00 -0.404859 -0.932222 Vib (Bot) 6 0.341260D+00 -0.466915 -1.075111 Vib (Bot) 7 0.311860D+00 -0.506041 -1.165202 Vib (V=0) 0.512359D+01 0.709575 1.633856 Vib (V=0) 1 0.164221D+01 0.215427 0.496040 Vib (V=0) 2 0.137869D+01 0.139467 0.321134 Vib (V=0) 3 0.119512D+01 0.077412 0.178247 Vib (V=0) 4 0.118199D+01 0.072615 0.167202 Vib (V=0) 5 0.113638D+01 0.055524 0.127850 Vib (V=0) 6 0.110536D+01 0.043503 0.100169 Vib (V=0) 7 0.108928D+01 0.037141 0.085521 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129109D+06 5.110957 11.768413 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025216 0.000028802 -0.000012405 2 1 -0.000015206 -0.000014213 0.000003934 3 1 -0.000013947 -0.000004751 0.000006081 4 6 0.000062388 -0.000007073 -0.000026516 5 6 -0.000002287 -0.000021565 -0.000009123 6 1 -0.000013832 0.000004750 0.000005223 7 1 -0.000012368 0.000013555 0.000002947 8 1 -0.000054718 0.000000071 0.000024227 9 6 -0.000025135 0.000029736 0.000014497 10 1 0.000013720 -0.000013682 -0.000004104 11 1 0.000014689 -0.000004445 -0.000007097 12 6 -0.000063700 -0.000005935 0.000024340 13 6 -0.000021112 0.000046592 -0.000023113 14 1 0.000041376 -0.000066596 0.000028853 15 1 0.000009304 0.000014924 -0.000003439 16 1 0.000055614 -0.000000170 -0.000024306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066596 RMS 0.000026186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063986 RMS 0.000009529 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01961 0.00414 0.00587 0.00591 0.00641 Eigenvalues --- 0.01442 0.01527 0.01738 0.01809 0.01866 Eigenvalues --- 0.02092 0.02362 0.02419 0.02425 0.02628 Eigenvalues --- 0.04102 0.05828 0.06360 0.07188 0.07508 Eigenvalues --- 0.08591 0.08758 0.09068 0.09327 0.10868 Eigenvalues --- 0.10883 0.11468 0.13841 0.25470 0.25611 Eigenvalues --- 0.27644 0.28550 0.28625 0.29539 0.30255 Eigenvalues --- 0.32771 0.33912 0.34584 0.34987 0.38934 Eigenvalues --- 0.45127 0.47073 Eigenvalue 1 is -1.96D-02 should be greater than 0.000000 Eigenvector: R4 R13 R6 R8 R16 1 0.36276 -0.36275 0.23110 0.23109 -0.23106 R14 R17 R15 R7 R5 1 -0.23106 -0.13733 -0.13731 0.13731 0.13730 Angle between quadratic step and forces= 54.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035222 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R2 2.05956 0.00000 0.00000 -0.00001 -0.00001 2.05955 R3 2.65982 -0.00001 0.00000 -0.00009 -0.00009 2.65973 R4 3.71838 0.00001 0.00000 0.00028 0.00028 3.71866 R5 4.48548 0.00000 0.00000 0.00021 0.00021 4.48569 R6 4.62173 0.00000 0.00000 -0.00053 -0.00053 4.62120 R7 4.48555 0.00000 0.00000 0.00014 0.00014 4.48569 R8 4.62168 0.00000 0.00000 -0.00047 -0.00047 4.62121 R9 2.65989 0.00000 0.00000 0.00003 0.00003 2.65992 R10 2.06076 0.00000 0.00000 0.00002 0.00002 2.06078 R11 2.05956 0.00001 0.00000 0.00001 0.00001 2.05957 R12 2.05712 0.00000 0.00000 0.00001 0.00001 2.05713 R13 3.71796 0.00001 0.00000 -0.00009 -0.00009 3.71787 R14 4.62157 -0.00003 0.00000 -0.00086 -0.00086 4.62071 R15 4.48527 0.00000 0.00000 0.00013 0.00013 4.48540 R16 4.62138 -0.00001 0.00000 -0.00067 -0.00067 4.62070 R17 4.48535 0.00000 0.00000 0.00004 0.00004 4.48539 R18 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R19 2.05956 0.00000 0.00000 -0.00001 -0.00001 2.05955 R20 2.65982 -0.00001 0.00000 -0.00009 -0.00009 2.65973 R21 2.65989 0.00000 0.00000 0.00003 0.00003 2.65992 R22 2.06076 0.00000 0.00000 0.00002 0.00002 2.06078 R23 2.05980 -0.00006 0.00000 -0.00023 -0.00023 2.05957 R24 2.05712 0.00000 0.00000 0.00001 0.00001 2.05713 A1 1.96345 -0.00001 0.00000 0.00000 0.00000 1.96346 A2 2.05870 0.00001 0.00000 0.00023 0.00023 2.05893 A3 2.17156 -0.00001 0.00000 -0.00011 -0.00011 2.17145 A4 1.45202 -0.00001 0.00000 -0.00018 -0.00018 1.45184 A5 2.06384 0.00000 0.00000 0.00013 0.00013 2.06397 A6 1.51536 -0.00001 0.00000 -0.00046 -0.00046 1.51490 A7 1.54517 -0.00001 0.00000 -0.00045 -0.00045 1.54472 A8 1.80874 0.00000 0.00000 -0.00007 -0.00007 1.80867 A9 1.61036 0.00000 0.00000 -0.00002 -0.00002 1.61035 A10 2.25850 0.00000 0.00000 0.00004 0.00004 2.25853 A11 0.77005 0.00000 0.00000 0.00004 0.00004 0.77008 A12 2.09362 0.00000 0.00000 -0.00006 -0.00006 2.09356 A13 2.05338 0.00000 0.00000 -0.00022 -0.00022 2.05316 A14 2.05337 0.00000 0.00000 -0.00025 -0.00025 2.05313 A15 2.06378 0.00001 0.00000 0.00006 0.00006 2.06385 A16 2.05866 0.00001 0.00000 0.00016 0.00016 2.05882 A17 1.80881 0.00000 0.00000 -0.00001 -0.00001 1.80880 A18 2.25864 -0.00001 0.00000 0.00007 0.00007 2.25871 A19 1.61042 0.00001 0.00000 0.00004 0.00004 1.61046 A20 1.96341 -0.00001 0.00000 -0.00002 -0.00002 1.96339 A21 1.54518 0.00000 0.00000 -0.00035 -0.00035 1.54483 A22 1.51538 -0.00001 0.00000 -0.00040 -0.00040 1.51497 A23 1.45207 -0.00001 0.00000 -0.00006 -0.00006 1.45201 A24 2.17167 -0.00001 0.00000 0.00002 0.00002 2.17170 A25 0.77012 -0.00001 0.00000 0.00003 0.00003 0.77015 A26 1.80875 0.00000 0.00000 -0.00008 -0.00008 1.80867 A27 0.77005 0.00000 0.00000 0.00003 0.00003 0.77008 A28 2.17150 -0.00001 0.00000 -0.00006 -0.00006 2.17145 A29 1.51540 -0.00001 0.00000 -0.00050 -0.00050 1.51490 A30 1.61038 0.00000 0.00000 -0.00004 -0.00004 1.61034 A31 1.45197 -0.00001 0.00000 -0.00013 -0.00013 1.45184 A32 1.54520 -0.00001 0.00000 -0.00048 -0.00048 1.54472 A33 2.25852 0.00000 0.00000 0.00001 0.00001 2.25853 A34 1.96345 -0.00001 0.00000 0.00001 0.00001 1.96346 A35 2.05871 0.00001 0.00000 0.00023 0.00023 2.05894 A36 2.06384 0.00000 0.00000 0.00013 0.00013 2.06397 A37 2.09363 0.00001 0.00000 -0.00006 -0.00006 2.09356 A38 2.05339 0.00000 0.00000 -0.00023 -0.00023 2.05316 A39 2.05338 0.00000 0.00000 -0.00025 -0.00025 2.05313 A40 1.80882 0.00000 0.00000 -0.00002 -0.00002 1.80880 A41 0.77009 0.00000 0.00000 0.00006 0.00006 0.77015 A42 2.25862 0.00000 0.00000 0.00009 0.00009 2.25871 A43 1.54522 0.00000 0.00000 -0.00039 -0.00039 1.54483 A44 1.45203 -0.00001 0.00000 -0.00002 -0.00002 1.45201 A45 1.61044 0.00000 0.00000 0.00002 0.00002 1.61046 A46 1.51542 -0.00001 0.00000 -0.00044 -0.00044 1.51498 A47 2.17161 0.00000 0.00000 0.00009 0.00009 2.17170 A48 2.06378 0.00000 0.00000 0.00006 0.00006 2.06385 A49 2.05867 0.00001 0.00000 0.00015 0.00015 2.05882 A50 1.96341 0.00000 0.00000 -0.00002 -0.00002 1.96339 D1 0.72300 0.00000 0.00000 -0.00011 -0.00011 0.72289 D2 -2.85423 -0.00001 0.00000 -0.00149 -0.00149 -2.85572 D3 -3.09965 0.00001 0.00000 0.00044 0.00044 -3.09921 D4 -0.39369 0.00000 0.00000 -0.00093 -0.00093 -0.39463 D5 -1.13758 0.00000 0.00000 -0.00009 -0.00009 -1.13767 D6 1.56838 -0.00001 0.00000 -0.00146 -0.00146 1.56691 D7 -1.57055 0.00000 0.00000 -0.00008 -0.00008 -1.57063 D8 1.13541 -0.00001 0.00000 -0.00146 -0.00146 1.13395 D9 -1.11325 0.00000 0.00000 -0.00010 -0.00010 -1.11335 D10 1.59270 -0.00001 0.00000 -0.00148 -0.00148 1.59123 D11 0.94275 0.00000 0.00000 0.00013 0.00013 0.94288 D12 3.09977 -0.00001 0.00000 -0.00031 -0.00031 3.09946 D13 -0.72310 0.00000 0.00000 -0.00002 -0.00002 -0.72312 D14 1.13763 0.00000 0.00000 0.00012 0.00012 1.13775 D15 1.11329 0.00000 0.00000 0.00011 0.00011 1.11340 D16 1.57062 0.00000 0.00000 0.00012 0.00012 1.57074 D17 0.39381 0.00000 0.00000 0.00106 0.00106 0.39487 D18 2.85413 0.00001 0.00000 0.00135 0.00135 2.85548 D19 -1.56833 0.00001 0.00000 0.00149 0.00149 -1.56684 D20 -1.59267 0.00001 0.00000 0.00148 0.00148 -1.59119 D21 -1.13534 0.00002 0.00000 0.00149 0.00149 -1.13385 D22 -0.94276 0.00000 0.00000 -0.00010 -0.00010 -0.94286 D23 -1.13754 0.00000 0.00000 -0.00013 -0.00013 -1.13767 D24 1.56845 -0.00001 0.00000 -0.00153 -0.00153 1.56692 D25 -1.57050 0.00000 0.00000 -0.00013 -0.00013 -1.57063 D26 1.13549 -0.00001 0.00000 -0.00154 -0.00154 1.13395 D27 -1.11320 0.00000 0.00000 -0.00015 -0.00015 -1.11335 D28 1.59279 -0.00001 0.00000 -0.00156 -0.00156 1.59123 D29 0.72300 0.00000 0.00000 -0.00012 -0.00012 0.72288 D30 -2.85420 -0.00001 0.00000 -0.00152 -0.00152 -2.85572 D31 -3.09966 0.00001 0.00000 0.00045 0.00045 -3.09921 D32 -0.39367 0.00000 0.00000 -0.00095 -0.00095 -0.39462 D33 1.13759 0.00000 0.00000 0.00016 0.00016 1.13775 D34 1.11325 0.00000 0.00000 0.00016 0.00016 1.11340 D35 1.57057 0.00000 0.00000 0.00018 0.00018 1.57074 D36 3.09978 0.00000 0.00000 -0.00031 -0.00031 3.09947 D37 -0.72309 0.00000 0.00000 -0.00003 -0.00003 -0.72312 D38 -1.56840 0.00001 0.00000 0.00156 0.00156 -1.56684 D39 -1.59274 0.00001 0.00000 0.00156 0.00156 -1.59119 D40 -1.13542 0.00001 0.00000 0.00157 0.00157 -1.13385 D41 0.39379 0.00001 0.00000 0.00109 0.00109 0.39488 D42 2.85410 0.00001 0.00000 0.00137 0.00137 2.85548 Item Value Threshold Converged? 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TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 8 minutes 15.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 19:51:48 2011.