Entering Link 1 = C:\G09W\l1.exe PID= 2764. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 29-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\km1710\Desktop\M3\Allyl\222222222.chk -------------------------------------------------------------- # opt=(calcfc,ts,modredundant) freq hf/3-21g geom=connectivity -------------------------------------------------------------- 1/5=1,10=4,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.978 -1.20536 0.25661 H 0.82407 -1.2774 1.31728 H 1.30289 -2.1245 -0.19881 C 1.41248 0.0012 -0.2776 H 1.8045 0.00161 -1.27949 C 0.97599 1.20695 0.25687 H 1.29892 2.12689 -0.19834 H 0.82154 1.2785 1.31752 C -0.97594 -1.20702 -0.25661 H -0.82194 -1.27871 -1.31725 H -1.29893 -2.12682 0.19877 C -1.41244 -0.00114 0.27758 H -1.80449 -0.00136 1.27945 C -0.97809 1.20535 -0.25686 H -1.30277 2.12467 0.19838 H -0.82379 1.27726 -1.3175 The following ModRedundant input section has been read: B 6 14 2.2000 B B 1 9 2.2000 B Iteration 1 RMS(Cart)= 0.01154530 RMS(Int)= 0.03699848 Iteration 2 RMS(Cart)= 0.00438005 RMS(Int)= 0.03565790 Iteration 3 RMS(Cart)= 0.00161157 RMS(Int)= 0.03540621 Iteration 4 RMS(Cart)= 0.00059454 RMS(Int)= 0.03534781 Iteration 5 RMS(Cart)= 0.00021940 RMS(Int)= 0.03533100 Iteration 6 RMS(Cart)= 0.00008097 RMS(Int)= 0.03532544 Iteration 7 RMS(Cart)= 0.00002988 RMS(Int)= 0.03532348 Iteration 8 RMS(Cart)= 0.00001103 RMS(Int)= 0.03532276 Iteration 9 RMS(Cart)= 0.00000407 RMS(Int)= 0.03532250 Iteration 10 RMS(Cart)= 0.00000150 RMS(Int)= 0.03532241 Iteration 11 RMS(Cart)= 0.00000055 RMS(Int)= 0.03532237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0668 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.06 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0832 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.4192 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4849 calculate D2E/DX2 analytically ! ! R7 R(2,9) 2.4192 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.4852 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0758 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0601 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0669 calculate D2E/DX2 analytically ! ! R13 R(6,14) 2.0834 calculate D2E/DX2 analytically ! ! R14 R(6,15) 2.4852 calculate D2E/DX2 analytically ! ! R15 R(6,16) 2.4194 calculate D2E/DX2 analytically ! ! R16 R(7,14) 2.485 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.4193 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0668 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.06 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0758 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.3892 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0601 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0669 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.1588 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.2013 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 120.6721 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 81.3679 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 119.6502 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 84.8794 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 85.8282 calculate D2E/DX2 analytically ! ! A8 A(4,1,9) 102.2065 calculate D2E/DX2 analytically ! ! A9 A(4,1,10) 90.8527 calculate D2E/DX2 analytically ! ! A10 A(4,1,11) 127.0959 calculate D2E/DX2 analytically ! ! A11 A(10,1,11) 42.6707 calculate D2E/DX2 analytically ! ! A12 A(1,4,5) 118.4288 calculate D2E/DX2 analytically ! ! A13 A(1,4,6) 119.9056 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 118.4298 calculate D2E/DX2 analytically ! ! A15 A(4,6,7) 119.6675 calculate D2E/DX2 analytically ! ! A16 A(4,6,8) 119.2056 calculate D2E/DX2 analytically ! ! A17 A(4,6,14) 102.1975 calculate D2E/DX2 analytically ! ! A18 A(4,6,15) 127.0844 calculate D2E/DX2 analytically ! ! A19 A(4,6,16) 90.838 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 114.1589 calculate D2E/DX2 analytically ! ! A21 A(7,6,15) 85.7973 calculate D2E/DX2 analytically ! ! A22 A(7,6,16) 84.8633 calculate D2E/DX2 analytically ! ! A23 A(8,6,15) 81.3678 calculate D2E/DX2 analytically ! ! A24 A(8,6,16) 120.6653 calculate D2E/DX2 analytically ! ! A25 A(15,6,16) 42.6686 calculate D2E/DX2 analytically ! ! A26 A(1,9,12) 102.2048 calculate D2E/DX2 analytically ! ! A27 A(2,9,3) 42.6698 calculate D2E/DX2 analytically ! ! A28 A(2,9,10) 120.6758 calculate D2E/DX2 analytically ! ! A29 A(2,9,11) 84.8648 calculate D2E/DX2 analytically ! ! A30 A(2,9,12) 90.8535 calculate D2E/DX2 analytically ! ! A31 A(3,9,10) 81.3708 calculate D2E/DX2 analytically ! ! A32 A(3,9,11) 85.8148 calculate D2E/DX2 analytically ! ! A33 A(3,9,12) 127.0905 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 114.1576 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 119.1938 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 119.6665 calculate D2E/DX2 analytically ! ! A37 A(9,12,13) 118.4283 calculate D2E/DX2 analytically ! ! A38 A(9,12,14) 119.9113 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 118.4267 calculate D2E/DX2 analytically ! ! A40 A(6,14,12) 102.191 calculate D2E/DX2 analytically ! ! A41 A(7,14,8) 42.6713 calculate D2E/DX2 analytically ! ! A42 A(7,14,12) 127.081 calculate D2E/DX2 analytically ! ! A43 A(7,14,15) 85.8077 calculate D2E/DX2 analytically ! ! A44 A(7,14,16) 81.3682 calculate D2E/DX2 analytically ! ! A45 A(8,14,12) 90.8308 calculate D2E/DX2 analytically ! ! A46 A(8,14,15) 84.8744 calculate D2E/DX2 analytically ! ! A47 A(8,14,16) 120.6676 calculate D2E/DX2 analytically ! ! A48 A(12,14,15) 119.6618 calculate D2E/DX2 analytically ! ! A49 A(12,14,16) 119.2087 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 114.1577 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 165.9781 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -34.6511 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 16.9248 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 176.2956 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) -91.3259 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) 68.0449 calculate D2E/DX2 analytically ! ! D7 D(10,1,4,5) -67.6676 calculate D2E/DX2 analytically ! ! D8 D(10,1,4,6) 91.7032 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,5) -92.0711 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,6) 67.2997 calculate D2E/DX2 analytically ! ! D11 D(4,1,9,12) -55.3297 calculate D2E/DX2 analytically ! ! D12 D(1,4,6,7) -176.2751 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,8) 34.6273 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,14) -68.0547 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,15) -67.3188 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,16) -91.7102 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,7) -16.9046 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,8) -166.0022 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,14) 91.3158 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,15) 92.0517 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,16) 67.6603 calculate D2E/DX2 analytically ! ! D22 D(4,6,14,12) 55.3554 calculate D2E/DX2 analytically ! ! D23 D(1,9,12,13) -91.3293 calculate D2E/DX2 analytically ! ! D24 D(1,9,12,14) 68.0474 calculate D2E/DX2 analytically ! ! D25 D(2,9,12,13) -67.6684 calculate D2E/DX2 analytically ! ! D26 D(2,9,12,14) 91.7083 calculate D2E/DX2 analytically ! ! D27 D(3,9,12,13) -92.0802 calculate D2E/DX2 analytically ! ! D28 D(3,9,12,14) 67.2966 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 165.9754 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -34.6479 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,13) 16.907 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,14) 176.2838 calculate D2E/DX2 analytically ! ! D33 D(9,12,14,6) -68.0547 calculate D2E/DX2 analytically ! ! D34 D(9,12,14,7) -67.3206 calculate D2E/DX2 analytically ! ! D35 D(9,12,14,8) -91.7102 calculate D2E/DX2 analytically ! ! D36 D(9,12,14,15) -176.2841 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,16) 34.6264 calculate D2E/DX2 analytically ! ! D38 D(13,12,14,6) 91.3224 calculate D2E/DX2 analytically ! ! D39 D(13,12,14,7) 92.0564 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,8) 67.6668 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -16.907 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -165.9966 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.010245 -1.201715 0.257604 2 1 0 0.835114 -1.268924 1.307822 3 1 0 1.302597 -2.115680 -0.192843 4 6 0 1.449749 0.001229 -0.280620 5 1 0 1.839546 0.001645 -1.283372 6 6 0 1.008239 1.203363 0.257862 7 1 0 1.298646 2.118067 -0.192378 8 1 0 0.832602 1.270035 1.308064 9 6 0 -1.008190 -1.203434 -0.257599 10 1 0 -0.832994 -1.270247 -1.307796 11 1 0 -1.298662 -2.117999 0.192803 12 6 0 -1.449703 -0.001173 0.280605 13 1 0 -1.839537 -0.001391 1.283340 14 6 0 -1.010335 1.201713 -0.257852 15 1 0 -1.302486 2.115846 0.192417 16 1 0 -0.834841 1.268773 -1.308041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066840 0.000000 3 H 1.060049 1.785367 0.000000 4 C 1.389217 2.124668 2.123833 0.000000 5 H 2.123775 3.055735 2.441441 1.075850 0.000000 6 C 2.405079 2.691578 3.362415 1.389252 2.123817 7 H 3.362530 3.733251 4.233749 2.124057 2.441737 8 H 2.691575 2.538960 3.733188 2.124772 3.055862 9 C 2.083151 2.419216 2.485181 2.737372 3.257917 10 H 2.419236 3.102265 2.553160 2.807606 2.959860 11 H 2.484920 2.552880 2.629692 3.502716 4.064521 12 C 2.737367 2.807625 3.502921 2.953269 3.642141 13 H 3.257940 2.959898 4.064769 3.642167 4.485941 14 C 3.181966 3.458477 4.044624 2.737461 3.257864 15 H 4.044650 4.155735 4.984045 3.502880 4.064501 16 H 3.458164 4.008915 4.155338 2.807421 2.959488 6 7 8 9 10 6 C 0.000000 7 H 1.060063 0.000000 8 H 1.066873 1.785407 0.000000 9 C 3.181880 4.044516 3.458015 0.000000 10 H 3.458348 4.155564 4.008736 1.066804 0.000000 11 H 4.044437 4.983836 4.155102 1.060031 1.785309 12 C 2.737317 3.502614 2.807234 1.389255 2.124593 13 H 3.257740 4.064238 2.959302 2.123803 3.055668 14 C 2.083412 2.485031 2.419334 2.405148 2.691546 15 H 2.485229 2.629441 2.553169 3.362550 3.733187 16 H 2.419355 2.552992 3.102318 2.691707 2.539021 11 12 13 14 15 11 H 0.000000 12 C 2.124023 0.000000 13 H 2.441689 1.075848 0.000000 14 C 3.362545 1.389214 2.123749 0.000000 15 H 4.233847 2.123963 2.441563 1.060063 0.000000 16 H 3.733348 2.124762 3.055812 1.066861 1.785385 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 -1.009725 1.202153 0.257603 2 1 0 -0.834565 1.269286 1.307822 3 1 0 -1.301682 2.116244 -0.192844 4 6 0 -1.449749 -0.000601 -0.280621 5 1 0 -1.839546 -0.000849 -1.283372 6 6 0 -1.008759 -1.202926 0.257862 7 1 0 -1.299561 -2.117504 -0.192378 8 1 0 -0.833151 -1.269674 1.308064 9 6 0 1.008711 1.202998 -0.257600 10 1 0 0.833544 1.269887 -1.307796 11 1 0 1.299578 2.117437 0.192803 12 6 0 1.449704 0.000546 0.280605 13 1 0 1.839538 0.000596 1.283340 14 6 0 1.009815 -1.202149 -0.257852 15 1 0 1.301571 -2.116409 0.192417 16 1 0 0.834293 -1.269134 -1.308041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6194369 3.8513765 2.4091849 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3195883346 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.617387708 A.U. after 11 cycles Convg = 0.3695D-08 -V/T = 2.0014 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 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 7.07D-02 1.28D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.36D-03 1.93D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.05D-05 9.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.55D-07 5.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.26D-10 6.56D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.08D-12 3.47D-07. Inverted reduced A of dimension 229 with in-core refinement. 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16829 -11.16760 -11.16755 -11.16727 -11.15267 Alpha occ. eigenvalues -- -11.15262 -1.09569 -1.03571 -0.95104 -0.87656 Alpha occ. eigenvalues -- -0.76629 -0.74920 -0.65669 -0.63695 -0.60598 Alpha occ. eigenvalues -- -0.57431 -0.53174 -0.51027 -0.50816 -0.50224 Alpha occ. eigenvalues -- -0.48079 -0.32202 -0.29033 Alpha virt. eigenvalues -- 0.15146 0.18857 0.28395 0.28972 0.31268 Alpha virt. eigenvalues -- 0.33028 0.33077 0.33355 0.38022 0.38296 Alpha virt. eigenvalues -- 0.38921 0.39172 0.41987 0.53179 0.53913 Alpha virt. eigenvalues -- 0.57331 0.57459 0.87659 0.87935 0.89217 Alpha virt. eigenvalues -- 0.93458 0.98393 0.98599 1.06528 1.06794 Alpha virt. eigenvalues -- 1.07498 1.08743 1.12146 1.14122 1.19672 Alpha virt. eigenvalues -- 1.25440 1.28964 1.30326 1.32026 1.34164 Alpha virt. eigenvalues -- 1.35303 1.38529 1.40736 1.43294 1.44037 Alpha virt. eigenvalues -- 1.46680 1.49810 1.61829 1.62728 1.66063 Alpha virt. eigenvalues -- 1.76796 1.92190 1.97225 2.26885 2.28968 Alpha virt. eigenvalues -- 2.73522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.345594 0.396878 0.388627 0.441400 -0.041658 -0.113629 2 H 0.396878 0.471272 -0.024649 -0.049774 0.002243 0.000429 3 H 0.388627 -0.024649 0.470544 -0.044858 -0.002202 0.003442 4 C 0.441400 -0.049774 -0.044858 5.279080 0.406879 0.441565 5 H -0.041658 0.002243 -0.002202 0.406879 0.467672 -0.041649 6 C -0.113629 0.000429 0.003442 0.441565 -0.041649 5.345568 7 H 0.003440 -0.000031 -0.000064 -0.044832 -0.002198 0.388614 8 H 0.000431 0.001843 -0.000031 -0.049768 0.002242 0.396878 9 C 0.096921 -0.017628 -0.009865 -0.045421 0.000139 -0.019425 10 H -0.017621 0.000842 -0.000477 -0.005271 0.000335 0.000418 11 H -0.009872 -0.000477 -0.000104 0.000836 -0.000013 0.000192 12 C -0.045413 -0.005272 0.000835 -0.040574 -0.000037 -0.045413 13 H 0.000139 0.000335 -0.000013 -0.000037 0.000004 0.000137 14 C -0.019415 0.000419 0.000192 -0.045394 0.000137 0.096748 15 H 0.000192 -0.000010 0.000000 0.000835 -0.000013 -0.009855 16 H 0.000419 -0.000001 -0.000010 -0.005274 0.000335 -0.017614 7 8 9 10 11 12 1 C 0.003440 0.000431 0.096921 -0.017621 -0.009872 -0.045413 2 H -0.000031 0.001843 -0.017628 0.000842 -0.000477 -0.005272 3 H -0.000064 -0.000031 -0.009865 -0.000477 -0.000104 0.000835 4 C -0.044832 -0.049768 -0.045421 -0.005271 0.000836 -0.040574 5 H -0.002198 0.002242 0.000139 0.000335 -0.000013 -0.000037 6 C 0.388614 0.396878 -0.019425 0.000418 0.000192 -0.045413 7 H 0.470511 -0.024650 0.000192 -0.000010 0.000000 0.000835 8 H -0.024650 0.471262 0.000419 -0.000001 -0.000010 -0.005277 9 C 0.000192 0.000419 5.345579 0.396879 0.388622 0.441423 10 H -0.000010 -0.000001 0.396879 0.471277 -0.024651 -0.049790 11 H 0.000000 -0.000010 0.388622 -0.024651 0.470508 -0.044830 12 C 0.000835 -0.005277 0.441423 -0.049790 -0.044830 5.279076 13 H -0.000013 0.000335 -0.041652 0.002243 -0.002200 0.406874 14 C -0.009862 -0.017614 -0.113605 0.000430 0.003439 0.441553 15 H -0.000105 -0.000476 0.003440 -0.000031 -0.000063 -0.044845 16 H -0.000477 0.000842 0.000432 0.001843 -0.000031 -0.049766 13 14 15 16 1 C 0.000139 -0.019415 0.000192 0.000419 2 H 0.000335 0.000419 -0.000010 -0.000001 3 H -0.000013 0.000192 0.000000 -0.000010 4 C -0.000037 -0.045394 0.000835 -0.005274 5 H 0.000004 0.000137 -0.000013 0.000335 6 C 0.000137 0.096748 -0.009855 -0.017614 7 H -0.000013 -0.009862 -0.000105 -0.000477 8 H 0.000335 -0.017614 -0.000476 0.000842 9 C -0.041652 -0.113605 0.003440 0.000432 10 H 0.002243 0.000430 -0.000031 0.001843 11 H -0.002200 0.003439 -0.000063 -0.000031 12 C 0.406874 0.441553 -0.044845 -0.049766 13 H 0.467680 -0.041659 -0.002200 0.002242 14 C -0.041659 5.345550 0.388622 0.396877 15 H -0.002200 0.388622 0.470517 -0.024652 16 H 0.002242 0.396877 -0.024652 0.471256 Mulliken atomic charges: 1 1 C -0.426431 2 H 0.223582 3 H 0.218633 4 C -0.239391 5 H 0.207786 6 C -0.426406 7 H 0.218649 8 H 0.223576 9 C -0.426448 10 H 0.223583 11 H 0.218654 12 C -0.239380 13 H 0.207785 14 C -0.426418 15 H 0.218645 16 H 0.223579 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015784 4 C -0.031605 6 C 0.015820 9 C 0.015789 12 C -0.031594 14 C 0.015807 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.964791 2 H 0.397226 3 H 0.526604 4 C -0.388351 5 H 0.470138 6 C -0.964586 7 H 0.526578 8 H 0.397171 9 C -0.964693 10 H 0.397195 11 H 0.526592 12 C -0.388422 13 H 0.470142 14 C -0.964622 15 H 0.526617 16 H 0.397201 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.040960 2 H 0.000000 3 H 0.000000 4 C 0.081787 5 H 0.000000 6 C -0.040837 7 H 0.000000 8 H 0.000000 9 C -0.040906 10 H 0.000000 11 H 0.000000 12 C 0.081720 13 H 0.000000 14 C -0.040804 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 579.0947 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2465 YY= -35.5819 ZZ= -36.7821 XY= -0.0046 XZ= 2.1097 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3764 YY= 3.2883 ZZ= 2.0881 XY= -0.0046 XZ= 2.1097 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= -0.0034 ZZZ= -0.0001 XYY= 0.0005 XXY= 0.0020 XXZ= -0.0005 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -421.7998 YYYY= -304.6468 ZZZZ= -86.0103 XXXY= -0.0318 XXXZ= 14.1542 YYYX= -0.0110 YYYZ= 0.0068 ZZZX= 2.9373 ZZZY= 0.0021 XXYY= -114.2388 XXZZ= -75.8547 YYZZ= -68.1704 XXYZ= 0.0018 YYXZ= 3.9197 ZZXY= -0.0017 N-N= 2.303195883346D+02 E-N=-9.990166021609D+02 KE= 2.312825720847D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.604 -0.004 70.050 6.816 0.003 45.304 Calling FoFJK, ICntrl= 100147 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 -0.005546392 0.009623128 -0.001071149 2 1 -0.000531152 0.000247843 0.005299286 3 1 0.004203175 -0.010161116 -0.005076209 4 6 -0.009875545 0.000094849 0.001860741 5 1 0.000267118 0.000003975 0.000246594 6 6 -0.005487606 -0.009687040 -0.001090345 7 1 0.004211077 0.010142765 -0.005072807 8 1 -0.000520697 -0.000256934 0.005270491 9 6 0.005555014 0.009683509 0.001080701 10 1 0.000539574 0.000239995 -0.005329204 11 1 -0.004216915 -0.010162643 0.005090267 12 6 0.009846016 0.000026708 -0.001843191 13 1 -0.000263708 0.000000811 -0.000240845 14 6 0.005507027 -0.009676198 0.001079432 15 1 -0.004213779 0.010139482 0.005076750 16 1 0.000526794 -0.000259133 -0.005280510 ------------------------------------------------------------------- Cartesian Forces: Max 0.010162643 RMS 0.005404527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010767128 RMS 0.002602327 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03903 0.00581 0.00755 0.00793 0.00848 Eigenvalues --- 0.01646 0.01682 0.01842 0.01988 0.02106 Eigenvalues --- 0.02391 0.02441 0.02598 0.02629 0.02757 Eigenvalues --- 0.04548 0.06533 0.07842 0.08679 0.09204 Eigenvalues --- 0.10142 0.10177 0.10527 0.10768 0.13250 Eigenvalues --- 0.13283 0.13808 0.15972 0.30727 0.30938 Eigenvalues --- 0.32218 0.34507 0.34872 0.36307 0.36705 Eigenvalues --- 0.37368 0.38731 0.38751 0.39258 0.43880 Eigenvalues --- 0.51082 0.54818 Eigenvectors required to have negative eigenvalues: R4 R13 R8 R14 R6 1 -0.35125 0.35121 -0.20174 0.20172 -0.20167 R16 D12 D32 D36 D4 1 0.20164 0.13317 0.13315 0.13313 0.13310 RFO step: Lambda0=2.118357196D-08 Lambda=-3.68581184D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01805674 RMS(Int)= 0.00029397 Iteration 2 RMS(Cart)= 0.00027680 RMS(Int)= 0.00011612 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01604 0.00376 0.00000 0.01360 0.01359 2.02963 R2 2.00320 0.01077 0.00000 0.02852 0.02851 2.03171 R3 2.62524 -0.00167 0.00000 -0.00116 -0.00116 2.62408 R4 3.93658 -0.00602 0.00000 -0.10533 -0.10548 3.83110 R5 4.57169 -0.00030 0.00000 -0.04044 -0.04040 4.53130 R6 4.69582 0.00136 0.00000 -0.04473 -0.04470 4.65112 R7 4.57165 -0.00030 0.00000 -0.04041 -0.04037 4.53129 R8 4.69631 0.00135 0.00000 -0.04519 -0.04516 4.65115 R9 2.03306 -0.00013 0.00000 0.00010 0.00010 2.03316 R10 2.62531 -0.00178 0.00000 -0.00123 -0.00123 2.62408 R11 2.00323 0.01074 0.00000 0.02849 0.02848 2.03171 R12 2.01610 0.00373 0.00000 0.01354 0.01353 2.02963 R13 3.93708 -0.00600 0.00000 -0.10583 -0.10599 3.83109 R14 4.69640 0.00135 0.00000 -0.04532 -0.04529 4.65112 R15 4.57192 -0.00030 0.00000 -0.04064 -0.04060 4.53131 R16 4.69603 0.00136 0.00000 -0.04497 -0.04493 4.65109 R17 4.57188 -0.00030 0.00000 -0.04059 -0.04056 4.53132 R18 2.01597 0.00378 0.00000 0.01366 0.01365 2.02962 R19 2.00317 0.01077 0.00000 0.02855 0.02854 2.03170 R20 2.62531 -0.00171 0.00000 -0.00124 -0.00124 2.62408 R21 2.03306 -0.00013 0.00000 0.00010 0.00010 2.03316 R22 2.62523 -0.00174 0.00000 -0.00116 -0.00116 2.62408 R23 2.00323 0.01075 0.00000 0.02850 0.02848 2.03171 R24 2.01607 0.00374 0.00000 0.01356 0.01355 2.02963 A1 1.99245 0.00001 0.00000 -0.00469 -0.00506 1.98739 A2 2.08045 -0.00092 0.00000 -0.00455 -0.00484 2.07561 A3 2.10612 0.00263 0.00000 0.03308 0.03305 2.13918 A4 1.42014 -0.00008 0.00000 0.01540 0.01543 1.43557 A5 2.08829 0.00055 0.00000 -0.01007 -0.01016 2.07813 A6 1.48142 -0.00063 0.00000 0.01044 0.01037 1.49179 A7 1.49798 -0.00010 0.00000 0.02094 0.02103 1.51902 A8 1.78384 -0.00150 0.00000 -0.00889 -0.00885 1.77499 A9 1.58568 -0.00105 0.00000 -0.00798 -0.00796 1.57772 A10 2.21824 0.00080 0.00000 0.00039 0.00037 2.21862 A11 0.74474 0.00273 0.00000 0.01424 0.01428 0.75902 A12 2.06697 -0.00147 0.00000 -0.00463 -0.00457 2.06240 A13 2.09275 0.00343 0.00000 0.01246 0.01229 2.10504 A14 2.06699 -0.00147 0.00000 -0.00465 -0.00459 2.06240 A15 2.08859 0.00052 0.00000 -0.01035 -0.01045 2.07814 A16 2.08053 -0.00091 0.00000 -0.00462 -0.00491 2.07562 A17 1.78368 -0.00149 0.00000 -0.00876 -0.00872 1.77496 A18 2.21804 0.00080 0.00000 0.00057 0.00055 2.21859 A19 1.58542 -0.00105 0.00000 -0.00780 -0.00778 1.57764 A20 1.99245 0.00002 0.00000 -0.00468 -0.00506 1.98739 A21 1.49745 -0.00009 0.00000 0.02141 0.02150 1.51895 A22 1.48114 -0.00061 0.00000 0.01074 0.01067 1.49181 A23 1.42014 -0.00007 0.00000 0.01547 0.01550 1.43563 A24 2.10601 0.00262 0.00000 0.03324 0.03320 2.13921 A25 0.74471 0.00272 0.00000 0.01428 0.01431 0.75902 A26 1.78381 -0.00149 0.00000 -0.00887 -0.00883 1.77498 A27 0.74473 0.00273 0.00000 0.01426 0.01429 0.75902 A28 2.10619 0.00262 0.00000 0.03303 0.03299 2.13918 A29 1.48117 -0.00062 0.00000 0.01068 0.01061 1.49178 A30 1.58569 -0.00105 0.00000 -0.00800 -0.00798 1.57771 A31 1.42019 -0.00008 0.00000 0.01536 0.01539 1.43558 A32 1.49775 -0.00009 0.00000 0.02116 0.02125 1.51900 A33 2.21815 0.00081 0.00000 0.00047 0.00046 2.21861 A34 1.99243 0.00002 0.00000 -0.00466 -0.00503 1.98740 A35 2.08032 -0.00090 0.00000 -0.00442 -0.00472 2.07561 A36 2.08857 0.00052 0.00000 -0.01034 -0.01044 2.07813 A37 2.06696 -0.00147 0.00000 -0.00462 -0.00456 2.06240 A38 2.09285 0.00341 0.00000 0.01237 0.01219 2.10504 A39 2.06694 -0.00146 0.00000 -0.00460 -0.00454 2.06240 A40 1.78357 -0.00148 0.00000 -0.00865 -0.00861 1.77496 A41 0.74475 0.00272 0.00000 0.01424 0.01427 0.75902 A42 2.21798 0.00081 0.00000 0.00063 0.00061 2.21860 A43 1.49763 -0.00010 0.00000 0.02124 0.02133 1.51896 A44 1.42014 -0.00008 0.00000 0.01545 0.01548 1.43563 A45 1.58530 -0.00104 0.00000 -0.00767 -0.00765 1.57765 A46 1.48134 -0.00062 0.00000 0.01055 0.01048 1.49182 A47 2.10605 0.00261 0.00000 0.03319 0.03316 2.13921 A48 2.08849 0.00053 0.00000 -0.01025 -0.01035 2.07814 A49 2.08059 -0.00092 0.00000 -0.00467 -0.00497 2.07562 A50 1.99243 0.00002 0.00000 -0.00467 -0.00504 1.98738 D1 2.89686 -0.00079 0.00000 -0.02287 -0.02276 2.87411 D2 -0.60478 0.00037 0.00000 -0.01412 -0.01401 -0.61878 D3 0.29539 -0.00005 0.00000 0.01789 0.01780 0.31319 D4 3.07694 0.00110 0.00000 0.02664 0.02655 3.10349 D5 -1.59394 0.00016 0.00000 0.00270 0.00282 -1.59111 D6 1.18761 0.00132 0.00000 0.01145 0.01158 1.19918 D7 -1.18102 0.00129 0.00000 0.01002 0.00997 -1.17105 D8 1.60052 0.00245 0.00000 0.01878 0.01873 1.61925 D9 -1.60694 -0.00114 0.00000 -0.00429 -0.00439 -1.61133 D10 1.17460 0.00002 0.00000 0.00446 0.00436 1.17896 D11 -0.96569 0.00255 0.00000 0.00628 0.00621 -0.95948 D12 -3.07658 -0.00110 0.00000 -0.02701 -0.02691 -3.10350 D13 0.60436 -0.00036 0.00000 0.01450 0.01438 0.61874 D14 -1.18778 -0.00131 0.00000 -0.01133 -0.01146 -1.19924 D15 -1.17494 -0.00003 0.00000 -0.00425 -0.00415 -1.17908 D16 -1.60065 -0.00243 0.00000 -0.01869 -0.01863 -1.61928 D17 -0.29504 0.00006 0.00000 -0.01825 -0.01816 -0.31320 D18 -2.89728 0.00080 0.00000 0.02326 0.02314 -2.87414 D19 1.59376 -0.00015 0.00000 -0.00258 -0.00270 1.59106 D20 1.60661 0.00113 0.00000 0.00451 0.00461 1.61122 D21 1.18089 -0.00127 0.00000 -0.00993 -0.00988 1.17102 D22 0.96613 -0.00254 0.00000 -0.00661 -0.00653 0.95960 D23 -1.59400 0.00016 0.00000 0.00273 0.00286 -1.59114 D24 1.18765 0.00132 0.00000 0.01141 0.01153 1.19918 D25 -1.18104 0.00129 0.00000 0.01001 0.00996 -1.17107 D26 1.60061 0.00244 0.00000 0.01869 0.01864 1.61925 D27 -1.60710 -0.00112 0.00000 -0.00416 -0.00426 -1.61136 D28 1.17455 0.00004 0.00000 0.00451 0.00442 1.17896 D29 2.89682 -0.00079 0.00000 -0.02286 -0.02274 2.87408 D30 -0.60472 0.00037 0.00000 -0.01418 -0.01407 -0.61878 D31 0.29508 -0.00005 0.00000 0.01815 0.01806 0.31314 D32 3.07673 0.00111 0.00000 0.02683 0.02673 3.10347 D33 -1.18778 -0.00132 0.00000 -0.01134 -0.01146 -1.19924 D34 -1.17497 -0.00003 0.00000 -0.00422 -0.00412 -1.17908 D35 -1.60065 -0.00243 0.00000 -0.01869 -0.01864 -1.61928 D36 -3.07674 -0.00110 0.00000 -0.02687 -0.02678 -3.10352 D37 0.60434 -0.00036 0.00000 0.01451 0.01439 0.61874 D38 1.59388 -0.00016 0.00000 -0.00266 -0.00279 1.59108 D39 1.60669 0.00113 0.00000 0.00446 0.00455 1.61124 D40 1.18101 -0.00127 0.00000 -0.01002 -0.00997 1.17104 D41 -0.29508 0.00005 0.00000 -0.01820 -0.01811 -0.31319 D42 -2.89719 0.00079 0.00000 0.02318 0.02306 -2.87412 Item Value Threshold Converged? Maximum Force 0.010767 0.000450 NO RMS Force 0.002602 0.000300 NO Maximum Displacement 0.070595 0.001800 NO RMS Displacement 0.017954 0.001200 NO Predicted change in Energy=-1.954646D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981261 -1.205390 0.258242 2 1 0 0.825946 -1.277450 1.318538 3 1 0 1.304129 -2.124029 -0.197582 4 6 0 1.412391 0.001247 -0.276891 5 1 0 1.802569 0.001624 -1.279551 6 6 0 0.979152 1.207092 0.258325 7 1 0 1.300413 2.126331 -0.197424 8 1 0 0.823676 1.278801 1.318624 9 6 0 -0.979171 -1.207088 -0.258265 10 1 0 -0.823738 -1.278856 -1.318560 11 1 0 -1.300427 -2.126293 0.197549 12 6 0 -1.412388 -0.001210 0.276893 13 1 0 -1.802588 -0.001530 1.279544 14 6 0 -0.981240 1.205396 -0.258298 15 1 0 -1.304109 2.124067 0.197463 16 1 0 -0.825885 1.277398 -1.318594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074031 0.000000 3 H 1.075135 1.801104 0.000000 4 C 1.388602 2.127059 2.129509 0.000000 5 H 2.120434 3.056124 2.436699 1.075903 0.000000 6 C 2.412483 2.705637 3.377844 1.388601 2.120432 7 H 3.377848 3.756193 4.250361 2.129515 2.436706 8 H 2.705634 2.556252 3.756191 2.127063 3.056130 9 C 2.027332 2.397855 2.461285 2.679551 3.200327 10 H 2.397858 3.110587 2.549260 2.779211 2.922096 11 H 2.461268 2.549238 2.634359 3.480072 4.042084 12 C 2.679543 2.779200 3.480079 2.878552 3.571901 13 H 3.200336 2.922103 4.042103 3.571917 4.421102 14 C 3.151208 3.452080 4.038770 2.679513 3.200253 15 H 4.038798 4.167044 5.000528 3.480049 4.042002 16 H 3.452017 4.026196 4.166933 2.779134 2.921967 6 7 8 9 10 6 C 0.000000 7 H 1.075135 0.000000 8 H 1.074034 1.801107 0.000000 9 C 3.151216 4.038798 3.452027 0.000000 10 H 3.452089 4.167044 4.026205 1.074028 0.000000 11 H 4.038766 5.000518 4.166928 1.075132 1.801102 12 C 2.679515 3.480042 2.779140 1.388601 2.127054 13 H 3.200271 4.042010 2.921993 2.120435 3.056118 14 C 2.027323 2.461253 2.397873 2.412485 2.705636 15 H 2.461265 2.634288 2.549303 3.377849 3.756190 16 H 2.397868 2.549284 3.110623 2.705636 2.556254 11 12 13 14 15 11 H 0.000000 12 C 2.129509 0.000000 13 H 2.436698 1.075903 0.000000 14 C 3.377843 1.388602 2.120434 0.000000 15 H 4.250361 2.129515 2.436707 1.075136 0.000000 16 H 3.756193 2.127064 3.056130 1.074033 1.801104 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 -0.980661 1.206266 0.256459 2 1 0 -0.827223 1.278177 1.317038 3 1 0 -1.301880 2.125195 -0.199945 4 6 0 -1.411883 0.000016 -0.279476 5 1 0 -1.800226 -0.000005 -1.282848 6 6 0 -0.980693 -1.206218 0.256518 7 1 0 -1.301936 -2.125166 -0.199828 8 1 0 -0.827222 -1.278075 1.317100 9 6 0 0.980713 1.206229 -0.256460 10 1 0 0.827284 1.278144 -1.317037 11 1 0 1.301950 2.125143 0.199951 12 6 0 1.411880 -0.000039 0.279475 13 1 0 1.800245 -0.000075 1.282839 14 6 0 0.980641 -1.206256 -0.256517 15 1 0 1.301860 -2.125218 0.199824 16 1 0 0.827162 -1.278110 -1.317096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5893772 4.0226892 2.4679151 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6594679693 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619311737 A.U. after 11 cycles Convg = 0.7364D-08 -V/T = 2.0017 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 -0.000708087 0.000353775 -0.000070094 2 1 -0.000104411 0.000011970 0.000114174 3 1 0.000201359 -0.000478840 -0.000253475 4 6 0.000460897 -0.000001134 -0.000228394 5 1 0.000032072 0.000000051 0.000024787 6 6 -0.000711342 -0.000352911 -0.000071340 7 1 0.000202529 0.000478942 -0.000253332 8 1 -0.000104042 -0.000012285 0.000111880 9 6 0.000710620 0.000357414 0.000071263 10 1 0.000105331 0.000011457 -0.000116252 11 1 -0.000202897 -0.000481149 0.000253968 12 6 -0.000463791 -0.000001383 0.000228101 13 1 -0.000030733 0.000000160 -0.000024265 14 6 0.000710666 -0.000351216 0.000071975 15 1 -0.000202425 0.000477732 0.000253620 16 1 0.000104254 -0.000012581 -0.000112616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711342 RMS 0.000306484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000472818 RMS 0.000122208 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03902 0.00581 0.00755 0.00824 0.00874 Eigenvalues --- 0.01645 0.01681 0.01842 0.01988 0.02146 Eigenvalues --- 0.02391 0.02457 0.02597 0.02629 0.02782 Eigenvalues --- 0.04548 0.06696 0.07841 0.08677 0.09203 Eigenvalues --- 0.10141 0.10176 0.10526 0.10767 0.13248 Eigenvalues --- 0.13282 0.13806 0.16064 0.30717 0.30928 Eigenvalues --- 0.32209 0.34502 0.34757 0.36298 0.36699 Eigenvalues --- 0.37359 0.38722 0.38750 0.39247 0.43874 Eigenvalues --- 0.51081 0.54839 Eigenvectors required to have negative eigenvalues: R13 R4 R8 R14 R6 1 0.35200 -0.35199 -0.20189 0.20187 -0.20182 R16 D12 D32 D36 D4 1 0.20179 0.13171 0.13171 0.13168 0.13167 RFO step: Lambda0=2.604459357D-11 Lambda=-2.24052679D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180890 RMS(Int)= 0.00000501 Iteration 2 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02963 0.00017 0.00000 0.00039 0.00039 2.03002 R2 2.03171 0.00047 0.00000 0.00158 0.00158 2.03329 R3 2.62408 0.00021 0.00000 0.00124 0.00124 2.62532 R4 3.83110 -0.00024 0.00000 -0.01380 -0.01380 3.81730 R5 4.53130 -0.00015 0.00000 -0.01162 -0.01162 4.51967 R6 4.65112 0.00009 0.00000 -0.00822 -0.00822 4.64291 R7 4.53129 -0.00015 0.00000 -0.01161 -0.01161 4.51968 R8 4.65115 0.00009 0.00000 -0.00826 -0.00825 4.64290 R9 2.03316 -0.00001 0.00000 -0.00009 -0.00009 2.03307 R10 2.62408 0.00022 0.00000 0.00125 0.00125 2.62532 R11 2.03171 0.00047 0.00000 0.00158 0.00158 2.03329 R12 2.02963 0.00017 0.00000 0.00039 0.00039 2.03002 R13 3.83109 -0.00024 0.00000 -0.01378 -0.01378 3.81730 R14 4.65112 0.00009 0.00000 -0.00821 -0.00821 4.64291 R15 4.53131 -0.00015 0.00000 -0.01165 -0.01165 4.51966 R16 4.65109 0.00009 0.00000 -0.00818 -0.00818 4.64291 R17 4.53132 -0.00015 0.00000 -0.01166 -0.01166 4.51966 R18 2.02962 0.00018 0.00000 0.00040 0.00040 2.03002 R19 2.03170 0.00047 0.00000 0.00159 0.00159 2.03329 R20 2.62408 0.00021 0.00000 0.00125 0.00125 2.62532 R21 2.03316 -0.00001 0.00000 -0.00009 -0.00009 2.03307 R22 2.62408 0.00021 0.00000 0.00124 0.00124 2.62532 R23 2.03171 0.00047 0.00000 0.00158 0.00158 2.03329 R24 2.02963 0.00017 0.00000 0.00039 0.00039 2.03002 A1 1.98739 0.00002 0.00000 -0.00090 -0.00091 1.98648 A2 2.07561 -0.00001 0.00000 -0.00090 -0.00091 2.07470 A3 2.13918 0.00005 0.00000 0.00166 0.00167 2.14084 A4 1.43557 -0.00004 0.00000 -0.00004 -0.00004 1.43552 A5 2.07813 -0.00004 0.00000 -0.00104 -0.00105 2.07708 A6 1.49179 0.00001 0.00000 0.00132 0.00132 1.49311 A7 1.51902 -0.00006 0.00000 0.00090 0.00090 1.51992 A8 1.77499 0.00005 0.00000 0.00276 0.00276 1.77775 A9 1.57772 -0.00002 0.00000 0.00189 0.00189 1.57961 A10 2.21862 0.00015 0.00000 0.00380 0.00381 2.22242 A11 0.75902 0.00014 0.00000 0.00185 0.00186 0.76088 A12 2.06240 0.00006 0.00000 0.00042 0.00042 2.06282 A13 2.10504 -0.00012 0.00000 -0.00188 -0.00189 2.10315 A14 2.06240 0.00006 0.00000 0.00042 0.00043 2.06282 A15 2.07814 -0.00004 0.00000 -0.00105 -0.00106 2.07708 A16 2.07562 -0.00001 0.00000 -0.00091 -0.00091 2.07470 A17 1.77496 0.00005 0.00000 0.00280 0.00280 1.77776 A18 2.21859 0.00015 0.00000 0.00383 0.00384 2.22243 A19 1.57764 -0.00002 0.00000 0.00198 0.00199 1.57963 A20 1.98739 0.00002 0.00000 -0.00091 -0.00091 1.98648 A21 1.51895 -0.00006 0.00000 0.00099 0.00098 1.51993 A22 1.49181 0.00002 0.00000 0.00129 0.00129 1.49310 A23 1.43563 -0.00004 0.00000 -0.00013 -0.00013 1.43550 A24 2.13921 0.00005 0.00000 0.00162 0.00162 2.14083 A25 0.75902 0.00014 0.00000 0.00185 0.00186 0.76088 A26 1.77498 0.00005 0.00000 0.00277 0.00277 1.77775 A27 0.75902 0.00014 0.00000 0.00186 0.00186 0.76088 A28 2.13918 0.00005 0.00000 0.00165 0.00166 2.14084 A29 1.49178 0.00002 0.00000 0.00134 0.00134 1.49311 A30 1.57771 -0.00002 0.00000 0.00190 0.00190 1.57961 A31 1.43558 -0.00004 0.00000 -0.00005 -0.00005 1.43552 A32 1.51900 -0.00006 0.00000 0.00092 0.00091 1.51992 A33 2.21861 0.00015 0.00000 0.00381 0.00382 2.22242 A34 1.98740 0.00002 0.00000 -0.00091 -0.00092 1.98648 A35 2.07561 -0.00001 0.00000 -0.00090 -0.00091 2.07470 A36 2.07813 -0.00004 0.00000 -0.00105 -0.00105 2.07708 A37 2.06240 0.00006 0.00000 0.00042 0.00042 2.06282 A38 2.10504 -0.00012 0.00000 -0.00188 -0.00189 2.10315 A39 2.06240 0.00006 0.00000 0.00042 0.00042 2.06282 A40 1.77496 0.00005 0.00000 0.00279 0.00280 1.77776 A41 0.75902 0.00014 0.00000 0.00185 0.00185 0.76088 A42 2.21860 0.00015 0.00000 0.00383 0.00383 2.22243 A43 1.51896 -0.00006 0.00000 0.00097 0.00097 1.51993 A44 1.43563 -0.00004 0.00000 -0.00012 -0.00012 1.43550 A45 1.57765 -0.00002 0.00000 0.00198 0.00198 1.57963 A46 1.49182 0.00002 0.00000 0.00128 0.00128 1.49310 A47 2.13921 0.00005 0.00000 0.00162 0.00163 2.14083 A48 2.07814 -0.00004 0.00000 -0.00105 -0.00106 2.07708 A49 2.07562 -0.00001 0.00000 -0.00091 -0.00092 2.07470 A50 1.98738 0.00002 0.00000 -0.00090 -0.00091 1.98648 D1 2.87411 -0.00004 0.00000 -0.00314 -0.00314 2.87097 D2 -0.61878 -0.00005 0.00000 -0.00633 -0.00633 -0.62511 D3 0.31319 0.00002 0.00000 0.00244 0.00244 0.31563 D4 3.10349 0.00000 0.00000 -0.00075 -0.00075 3.10274 D5 -1.59111 -0.00003 0.00000 -0.00137 -0.00137 -1.59249 D6 1.19918 -0.00004 0.00000 -0.00456 -0.00456 1.19462 D7 -1.17105 0.00001 0.00000 -0.00016 -0.00016 -1.17121 D8 1.61925 -0.00001 0.00000 -0.00336 -0.00335 1.61590 D9 -1.61133 0.00001 0.00000 -0.00120 -0.00120 -1.61253 D10 1.17896 0.00000 0.00000 -0.00439 -0.00439 1.17457 D11 -0.95948 -0.00010 0.00000 0.00007 0.00008 -0.95940 D12 -3.10350 0.00000 0.00000 0.00076 0.00076 -3.10273 D13 0.61874 0.00005 0.00000 0.00638 0.00638 0.62512 D14 -1.19924 0.00004 0.00000 0.00463 0.00463 -1.19460 D15 -1.17908 0.00001 0.00000 0.00454 0.00455 -1.17454 D16 -1.61928 0.00001 0.00000 0.00339 0.00339 -1.61589 D17 -0.31320 -0.00002 0.00000 -0.00243 -0.00243 -0.31563 D18 -2.87414 0.00004 0.00000 0.00319 0.00319 -2.87096 D19 1.59106 0.00003 0.00000 0.00144 0.00144 1.59250 D20 1.61122 -0.00001 0.00000 0.00135 0.00135 1.61257 D21 1.17102 -0.00001 0.00000 0.00020 0.00020 1.17121 D22 0.95960 0.00010 0.00000 -0.00023 -0.00024 0.95937 D23 -1.59114 -0.00002 0.00000 -0.00135 -0.00135 -1.59249 D24 1.19918 -0.00004 0.00000 -0.00457 -0.00457 1.19462 D25 -1.17107 0.00001 0.00000 -0.00014 -0.00014 -1.17121 D26 1.61925 -0.00001 0.00000 -0.00336 -0.00335 1.61590 D27 -1.61136 0.00001 0.00000 -0.00117 -0.00117 -1.61254 D28 1.17896 0.00000 0.00000 -0.00439 -0.00439 1.17457 D29 2.87408 -0.00004 0.00000 -0.00311 -0.00311 2.87097 D30 -0.61878 -0.00005 0.00000 -0.00633 -0.00633 -0.62511 D31 0.31314 0.00002 0.00000 0.00249 0.00249 0.31563 D32 3.10347 0.00000 0.00000 -0.00073 -0.00073 3.10274 D33 -1.19924 0.00004 0.00000 0.00464 0.00464 -1.19460 D34 -1.17908 0.00001 0.00000 0.00455 0.00455 -1.17453 D35 -1.61928 0.00001 0.00000 0.00340 0.00339 -1.61589 D36 -3.10352 0.00000 0.00000 0.00079 0.00078 -3.10273 D37 0.61874 0.00005 0.00000 0.00639 0.00639 0.62512 D38 1.59108 0.00003 0.00000 0.00142 0.00142 1.59250 D39 1.61124 -0.00001 0.00000 0.00133 0.00133 1.61257 D40 1.17104 -0.00001 0.00000 0.00018 0.00017 1.17122 D41 -0.31319 -0.00002 0.00000 -0.00244 -0.00244 -0.31563 D42 -2.87412 0.00004 0.00000 0.00317 0.00317 -2.87096 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.006333 0.001800 NO RMS Displacement 0.001809 0.001200 NO Predicted change in Energy=-1.122315D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977913 -1.205310 0.256624 2 1 0 0.823643 -1.277262 1.317290 3 1 0 1.302571 -2.124608 -0.198573 4 6 0 1.412401 0.001231 -0.277718 5 1 0 1.804400 0.001572 -1.279615 6 6 0 0.975824 1.207016 0.256629 7 1 0 1.298887 2.126876 -0.198568 8 1 0 0.821438 1.278702 1.317297 9 6 0 -0.975820 -1.207001 -0.256644 10 1 0 -0.821424 -1.278666 -1.317312 11 1 0 -1.298884 -2.126870 0.198534 12 6 0 -1.412403 -0.001226 0.277720 13 1 0 -1.804403 -0.001584 1.279616 14 6 0 -0.977919 1.205325 -0.256605 15 1 0 -1.302578 2.124614 0.198611 16 1 0 -0.823658 1.277299 -1.317271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074239 0.000000 3 H 1.075972 1.801446 0.000000 4 C 1.389260 2.127260 2.130145 0.000000 5 H 2.121244 3.056341 2.437443 1.075853 0.000000 6 C 2.412327 2.705513 3.378416 1.389260 2.121245 7 H 3.378415 3.756573 4.251486 2.130145 2.437442 8 H 2.705517 2.555965 3.756576 2.127261 3.056342 9 C 2.020030 2.391710 2.456917 2.676541 3.199491 10 H 2.391708 3.106022 2.545300 2.776484 2.921538 11 H 2.456920 2.545304 2.631591 3.479468 4.042965 12 C 2.676541 2.776486 3.479467 2.878895 3.573950 13 H 3.199493 2.921541 4.042965 3.573951 4.424154 14 C 3.146402 3.447610 4.036392 2.676550 3.199511 15 H 4.036384 4.164736 5.000045 3.479476 4.042990 16 H 3.447630 4.022474 4.164770 2.776505 2.921573 6 7 8 9 10 6 C 0.000000 7 H 1.075972 0.000000 8 H 1.074239 1.801445 0.000000 9 C 3.146402 4.036385 3.447629 0.000000 10 H 3.447608 4.164736 4.022472 1.074239 0.000000 11 H 4.036393 5.000046 4.164771 1.075972 1.801446 12 C 2.676550 3.479477 2.776505 1.389260 2.127260 13 H 3.199512 4.042992 2.921574 2.121244 3.056341 14 C 2.020030 2.456923 2.391702 2.412327 2.705513 15 H 2.456922 2.631611 2.545284 3.378415 3.756573 16 H 2.391702 2.545286 3.106009 2.705519 2.555966 11 12 13 14 15 11 H 0.000000 12 C 2.130145 0.000000 13 H 2.437443 1.075853 0.000000 14 C 3.378416 1.389260 2.121245 0.000000 15 H 4.251486 2.130145 2.437441 1.075973 0.000000 16 H 3.756577 2.127262 3.056341 1.074239 1.801445 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 -0.976866 1.206165 0.256623 2 1 0 -0.822534 1.277984 1.317289 3 1 0 -1.300726 2.125745 -0.198574 4 6 0 -1.412402 0.000002 -0.277719 5 1 0 -1.804402 0.000002 -1.279616 6 6 0 -0.976873 -1.206162 0.256628 7 1 0 -1.300735 -2.125741 -0.198569 8 1 0 -0.822550 -1.277981 1.317296 9 6 0 0.976868 1.206159 -0.256645 10 1 0 0.822534 1.277958 -1.317313 11 1 0 1.300731 2.125747 0.198533 12 6 0 1.412403 0.000005 0.277719 13 1 0 1.804404 0.000022 1.279615 14 6 0 0.976871 -1.206168 -0.256606 15 1 0 1.300731 -2.125739 0.198610 16 1 0 0.822548 -1.278008 -1.317272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909414 4.0346416 2.4719776 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7719456173 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322413 A.U. after 9 cycles Convg = 0.2716D-08 -V/T = 2.0017 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 0.000004270 0.000000759 0.000058711 2 1 0.000022915 -0.000003808 0.000005939 3 1 0.000001081 -0.000012547 -0.000010447 4 6 0.000025758 0.000000507 -0.000027968 5 1 -0.000002276 0.000000058 -0.000000064 6 6 0.000004482 -0.000001094 0.000059591 7 1 0.000000676 0.000012572 -0.000010591 8 1 0.000023191 0.000003507 0.000006094 9 6 -0.000004516 0.000001264 -0.000058840 10 1 -0.000022927 -0.000003889 -0.000006013 11 1 -0.000000928 -0.000012682 0.000010614 12 6 -0.000025659 0.000000262 0.000028044 13 1 0.000002287 0.000000009 0.000000090 14 6 -0.000004343 -0.000000902 -0.000059620 15 1 -0.000000817 0.000012529 0.000010493 16 1 -0.000023194 0.000003454 -0.000006032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059620 RMS 0.000020617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022572 RMS 0.000007145 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03902 0.00581 0.00755 0.00856 0.00875 Eigenvalues --- 0.01645 0.01681 0.01842 0.01988 0.02146 Eigenvalues --- 0.02391 0.02516 0.02597 0.02628 0.02781 Eigenvalues --- 0.04548 0.06694 0.07841 0.08677 0.09203 Eigenvalues --- 0.10140 0.10176 0.10525 0.10766 0.13249 Eigenvalues --- 0.13282 0.13807 0.16066 0.30715 0.30927 Eigenvalues --- 0.32209 0.34501 0.34753 0.36297 0.36698 Eigenvalues --- 0.37357 0.38723 0.38750 0.39249 0.43875 Eigenvalues --- 0.51081 0.54855 Eigenvectors required to have negative eigenvalues: R4 R13 R8 R14 R6 1 0.35226 -0.35223 0.20184 -0.20180 0.20177 R16 D12 D32 D36 D4 1 -0.20172 -0.13150 -0.13149 -0.13147 -0.13146 RFO step: Lambda0=2.472744232D-13 Lambda=-1.30850816D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014843 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R2 2.03329 0.00001 0.00000 0.00003 0.00003 2.03332 R3 2.62532 0.00002 0.00000 0.00002 0.00002 2.62534 R4 3.81730 0.00001 0.00000 0.00073 0.00073 3.81803 R5 4.51967 0.00002 0.00000 0.00104 0.00104 4.52071 R6 4.64291 0.00001 0.00000 0.00036 0.00036 4.64327 R7 4.51968 0.00002 0.00000 0.00103 0.00103 4.52071 R8 4.64290 0.00001 0.00000 0.00037 0.00037 4.64327 R9 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R10 2.62532 0.00002 0.00000 0.00002 0.00002 2.62534 R11 2.03329 0.00001 0.00000 0.00003 0.00003 2.03332 R12 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R13 3.81730 0.00001 0.00000 0.00073 0.00073 3.81803 R14 4.64291 0.00000 0.00000 0.00035 0.00035 4.64326 R15 4.51966 0.00002 0.00000 0.00105 0.00105 4.52071 R16 4.64291 0.00000 0.00000 0.00035 0.00035 4.64326 R17 4.51966 0.00002 0.00000 0.00105 0.00105 4.52071 R18 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R19 2.03329 0.00001 0.00000 0.00003 0.00003 2.03332 R20 2.62532 0.00002 0.00000 0.00002 0.00002 2.62534 R21 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R22 2.62532 0.00002 0.00000 0.00002 0.00002 2.62534 R23 2.03329 0.00001 0.00000 0.00003 0.00003 2.03332 R24 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 A1 1.98648 0.00000 0.00000 0.00003 0.00003 1.98651 A2 2.07470 0.00000 0.00000 0.00004 0.00004 2.07474 A3 2.14084 0.00000 0.00000 0.00010 0.00010 2.14094 A4 1.43552 0.00000 0.00000 0.00018 0.00018 1.43570 A5 2.07708 0.00000 0.00000 -0.00001 -0.00001 2.07707 A6 1.49311 -0.00001 0.00000 -0.00014 -0.00014 1.49297 A7 1.51992 0.00000 0.00000 -0.00011 -0.00011 1.51981 A8 1.77775 0.00000 0.00000 -0.00013 -0.00013 1.77762 A9 1.57961 0.00000 0.00000 -0.00007 -0.00007 1.57954 A10 2.22242 0.00000 0.00000 -0.00014 -0.00014 2.22228 A11 0.76088 0.00000 0.00000 -0.00010 -0.00010 0.76077 A12 2.06282 0.00000 0.00000 0.00000 0.00000 2.06283 A13 2.10315 0.00000 0.00000 -0.00001 -0.00001 2.10314 A14 2.06282 0.00000 0.00000 0.00000 0.00000 2.06283 A15 2.07708 0.00000 0.00000 -0.00001 -0.00001 2.07707 A16 2.07470 0.00000 0.00000 0.00004 0.00004 2.07474 A17 1.77776 0.00000 0.00000 -0.00014 -0.00014 1.77762 A18 2.22243 0.00000 0.00000 -0.00015 -0.00015 2.22228 A19 1.57963 0.00000 0.00000 -0.00009 -0.00009 1.57954 A20 1.98648 0.00000 0.00000 0.00003 0.00003 1.98651 A21 1.51993 0.00000 0.00000 -0.00013 -0.00013 1.51981 A22 1.49310 -0.00001 0.00000 -0.00013 -0.00013 1.49297 A23 1.43550 0.00000 0.00000 0.00020 0.00020 1.43570 A24 2.14083 0.00000 0.00000 0.00011 0.00011 2.14094 A25 0.76088 0.00000 0.00000 -0.00010 -0.00010 0.76077 A26 1.77775 0.00000 0.00000 -0.00013 -0.00013 1.77762 A27 0.76088 0.00000 0.00000 -0.00010 -0.00010 0.76077 A28 2.14084 0.00000 0.00000 0.00010 0.00010 2.14094 A29 1.49311 -0.00001 0.00000 -0.00015 -0.00015 1.49297 A30 1.57961 0.00000 0.00000 -0.00007 -0.00007 1.57954 A31 1.43552 0.00000 0.00000 0.00018 0.00018 1.43570 A32 1.51992 0.00000 0.00000 -0.00011 -0.00011 1.51981 A33 2.22242 0.00000 0.00000 -0.00014 -0.00014 2.22228 A34 1.98648 0.00000 0.00000 0.00003 0.00003 1.98651 A35 2.07470 0.00000 0.00000 0.00004 0.00004 2.07474 A36 2.07708 0.00000 0.00000 -0.00001 -0.00001 2.07707 A37 2.06282 0.00000 0.00000 0.00000 0.00000 2.06283 A38 2.10315 0.00000 0.00000 -0.00001 -0.00001 2.10314 A39 2.06282 0.00000 0.00000 0.00000 0.00000 2.06283 A40 1.77776 0.00000 0.00000 -0.00014 -0.00014 1.77762 A41 0.76088 0.00000 0.00000 -0.00010 -0.00010 0.76077 A42 2.22243 0.00000 0.00000 -0.00015 -0.00015 2.22228 A43 1.51993 0.00000 0.00000 -0.00013 -0.00013 1.51981 A44 1.43550 0.00000 0.00000 0.00020 0.00020 1.43570 A45 1.57963 0.00000 0.00000 -0.00009 -0.00009 1.57954 A46 1.49310 -0.00001 0.00000 -0.00013 -0.00013 1.49297 A47 2.14083 0.00000 0.00000 0.00011 0.00011 2.14094 A48 2.07708 0.00000 0.00000 -0.00001 -0.00001 2.07707 A49 2.07470 0.00000 0.00000 0.00004 0.00004 2.07474 A50 1.98648 0.00000 0.00000 0.00003 0.00003 1.98651 D1 2.87097 -0.00001 0.00000 0.00005 0.00005 2.87102 D2 -0.62511 -0.00001 0.00000 0.00005 0.00005 -0.62506 D3 0.31563 0.00000 0.00000 -0.00006 -0.00006 0.31557 D4 3.10274 -0.00001 0.00000 -0.00006 -0.00006 3.10268 D5 -1.59249 0.00001 0.00000 0.00025 0.00025 -1.59224 D6 1.19462 0.00000 0.00000 0.00025 0.00025 1.19487 D7 -1.17121 0.00000 0.00000 0.00014 0.00014 -1.17107 D8 1.61590 0.00000 0.00000 0.00014 0.00014 1.61604 D9 -1.61253 0.00000 0.00000 0.00024 0.00024 -1.61230 D10 1.17457 0.00000 0.00000 0.00024 0.00024 1.17481 D11 -0.95940 0.00000 0.00000 -0.00009 -0.00009 -0.95949 D12 -3.10273 0.00001 0.00000 0.00006 0.00006 -3.10268 D13 0.62512 0.00001 0.00000 -0.00006 -0.00006 0.62506 D14 -1.19460 -0.00001 0.00000 -0.00027 -0.00027 -1.19487 D15 -1.17454 0.00000 0.00000 -0.00028 -0.00028 -1.17481 D16 -1.61589 0.00000 0.00000 -0.00015 -0.00015 -1.61604 D17 -0.31563 0.00000 0.00000 0.00006 0.00006 -0.31557 D18 -2.87096 0.00001 0.00000 -0.00006 -0.00006 -2.87102 D19 1.59250 -0.00001 0.00000 -0.00027 -0.00027 1.59223 D20 1.61257 0.00000 0.00000 -0.00028 -0.00028 1.61229 D21 1.17121 0.00000 0.00000 -0.00014 -0.00014 1.17107 D22 0.95937 0.00000 0.00000 0.00014 0.00014 0.95950 D23 -1.59249 0.00001 0.00000 0.00025 0.00025 -1.59224 D24 1.19462 0.00000 0.00000 0.00026 0.00026 1.19487 D25 -1.17121 0.00000 0.00000 0.00014 0.00014 -1.17107 D26 1.61590 0.00000 0.00000 0.00014 0.00014 1.61604 D27 -1.61254 0.00000 0.00000 0.00024 0.00024 -1.61230 D28 1.17457 0.00000 0.00000 0.00024 0.00024 1.17481 D29 2.87097 -0.00001 0.00000 0.00005 0.00005 2.87102 D30 -0.62511 -0.00001 0.00000 0.00005 0.00005 -0.62506 D31 0.31563 0.00000 0.00000 -0.00007 -0.00007 0.31557 D32 3.10274 -0.00001 0.00000 -0.00006 -0.00006 3.10268 D33 -1.19460 -0.00001 0.00000 -0.00027 -0.00027 -1.19487 D34 -1.17453 0.00000 0.00000 -0.00028 -0.00028 -1.17481 D35 -1.61589 0.00000 0.00000 -0.00015 -0.00015 -1.61604 D36 -3.10273 0.00001 0.00000 0.00005 0.00005 -3.10268 D37 0.62512 0.00001 0.00000 -0.00007 -0.00007 0.62506 D38 1.59250 -0.00001 0.00000 -0.00027 -0.00027 1.59223 D39 1.61257 0.00000 0.00000 -0.00028 -0.00028 1.61229 D40 1.17122 0.00000 0.00000 -0.00015 -0.00015 1.17107 D41 -0.31563 0.00000 0.00000 0.00006 0.00006 -0.31557 D42 -2.87096 0.00001 0.00000 -0.00006 -0.00006 -2.87102 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000543 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-6.542523D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.02 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3917 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4569 -DE/DX = 0.0 ! ! R7 R(2,9) 2.3917 -DE/DX = 0.0 ! ! R8 R(3,9) 2.4569 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R11 R(6,7) 1.076 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R13 R(6,14) 2.02 -DE/DX = 0.0 ! ! R14 R(6,15) 2.4569 -DE/DX = 0.0 ! ! R15 R(6,16) 2.3917 -DE/DX = 0.0 ! ! R16 R(7,14) 2.4569 -DE/DX = 0.0 ! ! R17 R(8,14) 2.3917 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R19 R(9,11) 1.076 -DE/DX = 0.0 ! ! R20 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R22 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R23 R(14,15) 1.076 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.817 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8716 -DE/DX = 0.0 ! ! A3 A(2,1,10) 122.6612 -DE/DX = 0.0 ! ! A4 A(2,1,11) 82.2495 -DE/DX = 0.0 ! ! A5 A(3,1,4) 119.0081 -DE/DX = 0.0 ! ! A6 A(3,1,10) 85.5489 -DE/DX = 0.0 ! ! A7 A(3,1,11) 87.0847 -DE/DX = 0.0 ! ! A8 A(4,1,9) 101.8577 -DE/DX = 0.0 ! ! A9 A(4,1,10) 90.5048 -DE/DX = 0.0 ! ! A10 A(4,1,11) 127.3355 -DE/DX = 0.0 ! ! A11 A(10,1,11) 43.595 -DE/DX = 0.0 ! ! A12 A(1,4,5) 118.191 -DE/DX = 0.0 ! ! A13 A(1,4,6) 120.5016 -DE/DX = 0.0 ! ! A14 A(5,4,6) 118.1911 -DE/DX = 0.0 ! ! A15 A(4,6,7) 119.0079 -DE/DX = 0.0 ! ! A16 A(4,6,8) 118.8717 -DE/DX = 0.0 ! ! A17 A(4,6,14) 101.8582 -DE/DX = 0.0 ! ! A18 A(4,6,15) 127.3359 -DE/DX = 0.0 ! ! A19 A(4,6,16) 90.5061 -DE/DX = 0.0 ! ! A20 A(7,6,8) 113.8168 -DE/DX = 0.0 ! ! A21 A(7,6,15) 87.0858 -DE/DX = 0.0 ! ! A22 A(7,6,16) 85.5485 -DE/DX = 0.0 ! ! A23 A(8,6,15) 82.2483 -DE/DX = 0.0 ! ! A24 A(8,6,16) 122.6607 -DE/DX = 0.0 ! ! A25 A(15,6,16) 43.595 -DE/DX = 0.0 ! ! A26 A(1,9,12) 101.8577 -DE/DX = 0.0 ! ! A27 A(2,9,3) 43.595 -DE/DX = 0.0 ! ! A28 A(2,9,10) 122.6612 -DE/DX = 0.0 ! ! A29 A(2,9,11) 85.5491 -DE/DX = 0.0 ! ! A30 A(2,9,12) 90.5049 -DE/DX = 0.0 ! ! A31 A(3,9,10) 82.2494 -DE/DX = 0.0 ! ! A32 A(3,9,11) 87.0849 -DE/DX = 0.0 ! ! A33 A(3,9,12) 127.3356 -DE/DX = 0.0 ! ! A34 A(10,9,11) 113.8169 -DE/DX = 0.0 ! ! A35 A(10,9,12) 118.8715 -DE/DX = 0.0 ! ! A36 A(11,9,12) 119.0081 -DE/DX = 0.0 ! ! A37 A(9,12,13) 118.191 -DE/DX = 0.0 ! ! A38 A(9,12,14) 120.5016 -DE/DX = 0.0 ! ! A39 A(13,12,14) 118.191 -DE/DX = 0.0 ! ! A40 A(6,14,12) 101.8582 -DE/DX = 0.0 ! ! A41 A(7,14,8) 43.595 -DE/DX = 0.0 ! ! A42 A(7,14,12) 127.3359 -DE/DX = 0.0 ! ! A43 A(7,14,15) 87.0857 -DE/DX = 0.0 ! ! A44 A(7,14,16) 82.2483 -DE/DX = 0.0 ! ! A45 A(8,14,12) 90.5061 -DE/DX = 0.0 ! ! A46 A(8,14,15) 85.5484 -DE/DX = 0.0 ! ! A47 A(8,14,16) 122.6607 -DE/DX = 0.0 ! ! A48 A(12,14,15) 119.0079 -DE/DX = 0.0 ! ! A49 A(12,14,16) 118.8717 -DE/DX = 0.0 ! ! A50 A(15,14,16) 113.8168 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.4943 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8163 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0844 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.7737 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -91.2428 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 68.4466 -DE/DX = 0.0 ! ! D7 D(10,1,4,5) -67.1053 -DE/DX = 0.0 ! ! D8 D(10,1,4,6) 92.5841 -DE/DX = 0.0 ! ! D9 D(11,1,4,5) -92.3914 -DE/DX = 0.0 ! ! D10 D(11,1,4,6) 67.2979 -DE/DX = 0.0 ! ! D11 D(4,1,9,12) -54.9697 -DE/DX = 0.0 ! ! D12 D(1,4,6,7) -177.7735 -DE/DX = 0.0 ! ! D13 D(1,4,6,8) 35.8169 -DE/DX = 0.0 ! ! D14 D(1,4,6,14) -68.4456 -DE/DX = 0.0 ! ! D15 D(1,4,6,15) -67.2959 -DE/DX = 0.0 ! ! D16 D(1,4,6,16) -92.5837 -DE/DX = 0.0 ! ! D17 D(5,4,6,7) -18.0842 -DE/DX = 0.0 ! ! D18 D(5,4,6,8) -164.4937 -DE/DX = 0.0 ! ! D19 D(5,4,6,14) 91.2437 -DE/DX = 0.0 ! ! D20 D(5,4,6,15) 92.3934 -DE/DX = 0.0 ! ! D21 D(5,4,6,16) 67.1056 -DE/DX = 0.0 ! ! D22 D(4,6,14,12) 54.9676 -DE/DX = 0.0 ! ! D23 D(1,9,12,13) -91.2429 -DE/DX = 0.0 ! ! D24 D(1,9,12,14) 68.4465 -DE/DX = 0.0 ! ! D25 D(2,9,12,13) -67.1053 -DE/DX = 0.0 ! ! D26 D(2,9,12,14) 92.584 -DE/DX = 0.0 ! ! D27 D(3,9,12,13) -92.3916 -DE/DX = 0.0 ! ! D28 D(3,9,12,14) 67.2978 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 164.4944 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -35.8163 -DE/DX = 0.0 ! ! D31 D(11,9,12,13) 18.0845 -DE/DX = 0.0 ! ! D32 D(11,9,12,14) 177.7739 -DE/DX = 0.0 ! ! D33 D(9,12,14,6) -68.4456 -DE/DX = 0.0 ! ! D34 D(9,12,14,7) -67.2958 -DE/DX = 0.0 ! ! D35 D(9,12,14,8) -92.5836 -DE/DX = 0.0 ! ! D36 D(9,12,14,15) -177.7734 -DE/DX = 0.0 ! ! D37 D(9,12,14,16) 35.817 -DE/DX = 0.0 ! ! D38 D(13,12,14,6) 91.2438 -DE/DX = 0.0 ! ! D39 D(13,12,14,7) 92.3935 -DE/DX = 0.0 ! ! D40 D(13,12,14,8) 67.1057 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -18.084 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -164.4936 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977913 -1.205310 0.256624 2 1 0 0.823643 -1.277262 1.317290 3 1 0 1.302571 -2.124608 -0.198573 4 6 0 1.412401 0.001231 -0.277718 5 1 0 1.804400 0.001572 -1.279615 6 6 0 0.975824 1.207016 0.256629 7 1 0 1.298887 2.126876 -0.198568 8 1 0 0.821438 1.278702 1.317297 9 6 0 -0.975820 -1.207001 -0.256644 10 1 0 -0.821424 -1.278666 -1.317312 11 1 0 -1.298884 -2.126870 0.198534 12 6 0 -1.412403 -0.001226 0.277720 13 1 0 -1.804403 -0.001584 1.279616 14 6 0 -0.977919 1.205325 -0.256605 15 1 0 -1.302578 2.124614 0.198611 16 1 0 -0.823658 1.277299 -1.317271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074239 0.000000 3 H 1.075972 1.801446 0.000000 4 C 1.389260 2.127260 2.130145 0.000000 5 H 2.121244 3.056341 2.437443 1.075853 0.000000 6 C 2.412327 2.705513 3.378416 1.389260 2.121245 7 H 3.378415 3.756573 4.251486 2.130145 2.437442 8 H 2.705517 2.555965 3.756576 2.127261 3.056342 9 C 2.020030 2.391710 2.456917 2.676541 3.199491 10 H 2.391708 3.106022 2.545300 2.776484 2.921538 11 H 2.456920 2.545304 2.631591 3.479468 4.042965 12 C 2.676541 2.776486 3.479467 2.878895 3.573950 13 H 3.199493 2.921541 4.042965 3.573951 4.424154 14 C 3.146402 3.447610 4.036392 2.676550 3.199511 15 H 4.036384 4.164736 5.000045 3.479476 4.042990 16 H 3.447630 4.022474 4.164770 2.776505 2.921573 6 7 8 9 10 6 C 0.000000 7 H 1.075972 0.000000 8 H 1.074239 1.801445 0.000000 9 C 3.146402 4.036385 3.447629 0.000000 10 H 3.447608 4.164736 4.022472 1.074239 0.000000 11 H 4.036393 5.000046 4.164771 1.075972 1.801446 12 C 2.676550 3.479477 2.776505 1.389260 2.127260 13 H 3.199512 4.042992 2.921574 2.121244 3.056341 14 C 2.020030 2.456923 2.391702 2.412327 2.705513 15 H 2.456922 2.631611 2.545284 3.378415 3.756573 16 H 2.391702 2.545286 3.106009 2.705519 2.555966 11 12 13 14 15 11 H 0.000000 12 C 2.130145 0.000000 13 H 2.437443 1.075853 0.000000 14 C 3.378416 1.389260 2.121245 0.000000 15 H 4.251486 2.130145 2.437441 1.075973 0.000000 16 H 3.756577 2.127262 3.056341 1.074239 1.801445 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 -0.976866 1.206165 0.256623 2 1 0 -0.822534 1.277984 1.317289 3 1 0 -1.300726 2.125745 -0.198574 4 6 0 -1.412402 0.000002 -0.277719 5 1 0 -1.804402 0.000002 -1.279616 6 6 0 -0.976873 -1.206162 0.256628 7 1 0 -1.300735 -2.125741 -0.198569 8 1 0 -0.822550 -1.277981 1.317296 9 6 0 0.976868 1.206159 -0.256645 10 1 0 0.822534 1.277958 -1.317313 11 1 0 1.300731 2.125747 0.198533 12 6 0 1.412403 0.000005 0.277719 13 1 0 1.804404 0.000022 1.279615 14 6 0 0.976871 -1.206168 -0.256606 15 1 0 1.300731 -2.125739 0.198610 16 1 0 0.822548 -1.278008 -1.317272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909414 4.0346416 2.4719776 ********************************************************************** 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 -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10058 -1.03224 -0.95528 -0.87201 Alpha occ. eigenvalues -- -0.76463 -0.74765 -0.65472 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57222 -0.52888 -0.50794 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33718 -0.28102 Alpha virt. eigenvalues -- 0.14408 0.20689 0.28003 0.28800 0.30970 Alpha virt. eigenvalues -- 0.32786 0.33095 0.34119 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38455 0.38826 0.41867 0.53026 0.53985 Alpha virt. eigenvalues -- 0.57309 0.57356 0.88004 0.88843 0.89373 Alpha virt. eigenvalues -- 0.93599 0.97948 0.98265 1.06953 1.07133 Alpha virt. eigenvalues -- 1.07493 1.09163 1.12134 1.14702 1.20026 Alpha virt. eigenvalues -- 1.26122 1.28952 1.29577 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34295 1.38373 1.40630 1.41959 1.43383 Alpha virt. eigenvalues -- 1.45973 1.48858 1.61270 1.62733 1.67690 Alpha virt. eigenvalues -- 1.77730 1.95869 2.00060 2.28245 2.30835 Alpha virt. eigenvalues -- 2.75433 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373349 0.397091 0.387648 0.438440 -0.042380 -0.112859 2 H 0.397091 0.474398 -0.024075 -0.049729 0.002274 0.000556 3 H 0.387648 -0.024075 0.471737 -0.044477 -0.002379 0.003386 4 C 0.438440 -0.049729 -0.044477 5.303841 0.407693 0.438440 5 H -0.042380 0.002274 -0.002379 0.407693 0.468739 -0.042380 6 C -0.112859 0.000556 0.003386 0.438440 -0.042380 5.373348 7 H 0.003386 -0.000042 -0.000062 -0.044477 -0.002379 0.387648 8 H 0.000556 0.001855 -0.000042 -0.049729 0.002274 0.397091 9 C 0.093275 -0.021043 -0.010554 -0.055857 0.000217 -0.018446 10 H -0.021043 0.000962 -0.000565 -0.006401 0.000398 0.000461 11 H -0.010554 -0.000565 -0.000293 0.001085 -0.000016 0.000187 12 C -0.055857 -0.006400 0.001085 -0.052677 0.000010 -0.055856 13 H 0.000217 0.000398 -0.000016 0.000010 0.000004 0.000217 14 C -0.018446 0.000461 0.000187 -0.055856 0.000217 0.093275 15 H 0.000187 -0.000011 0.000000 0.001085 -0.000016 -0.010554 16 H 0.000461 -0.000005 -0.000011 -0.006400 0.000398 -0.021043 7 8 9 10 11 12 1 C 0.003386 0.000556 0.093275 -0.021043 -0.010554 -0.055857 2 H -0.000042 0.001855 -0.021043 0.000962 -0.000565 -0.006400 3 H -0.000062 -0.000042 -0.010554 -0.000565 -0.000293 0.001085 4 C -0.044477 -0.049729 -0.055857 -0.006401 0.001085 -0.052677 5 H -0.002379 0.002274 0.000217 0.000398 -0.000016 0.000010 6 C 0.387648 0.397091 -0.018446 0.000461 0.000187 -0.055856 7 H 0.471739 -0.024075 0.000187 -0.000011 0.000000 0.001085 8 H -0.024075 0.474398 0.000461 -0.000005 -0.000011 -0.006400 9 C 0.000187 0.000461 5.373349 0.397091 0.387648 0.438440 10 H -0.000011 -0.000005 0.397091 0.474398 -0.024075 -0.049729 11 H 0.000000 -0.000011 0.387648 -0.024075 0.471737 -0.044477 12 C 0.001085 -0.006400 0.438440 -0.049729 -0.044477 5.303840 13 H -0.000016 0.000398 -0.042380 0.002274 -0.002379 0.407693 14 C -0.010554 -0.021043 -0.112859 0.000556 0.003386 0.438440 15 H -0.000292 -0.000565 0.003386 -0.000042 -0.000062 -0.044477 16 H -0.000565 0.000962 0.000556 0.001855 -0.000042 -0.049729 13 14 15 16 1 C 0.000217 -0.018446 0.000187 0.000461 2 H 0.000398 0.000461 -0.000011 -0.000005 3 H -0.000016 0.000187 0.000000 -0.000011 4 C 0.000010 -0.055856 0.001085 -0.006400 5 H 0.000004 0.000217 -0.000016 0.000398 6 C 0.000217 0.093275 -0.010554 -0.021043 7 H -0.000016 -0.010554 -0.000292 -0.000565 8 H 0.000398 -0.021043 -0.000565 0.000962 9 C -0.042380 -0.112859 0.003386 0.000556 10 H 0.002274 0.000556 -0.000042 0.001855 11 H -0.002379 0.003386 -0.000062 -0.000042 12 C 0.407693 0.438440 -0.044477 -0.049729 13 H 0.468739 -0.042380 -0.002379 0.002274 14 C -0.042380 5.373348 0.387648 0.397091 15 H -0.002379 0.387648 0.471739 -0.024075 16 H 0.002274 0.397091 -0.024075 0.474398 Mulliken atomic charges: 1 1 C -0.433471 2 H 0.223874 3 H 0.218430 4 C -0.224991 5 H 0.207326 6 C -0.433471 7 H 0.218429 8 H 0.223874 9 C -0.433471 10 H 0.223874 11 H 0.218430 12 C -0.224990 13 H 0.207326 14 C -0.433471 15 H 0.218429 16 H 0.223874 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008833 4 C -0.017665 6 C 0.008832 9 C 0.008833 12 C -0.017665 14 C 0.008832 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8250 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3750 YY= -35.6414 ZZ= -36.8779 XY= 0.0000 XZ= 2.0270 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4102 YY= 3.3234 ZZ= 2.0869 XY= 0.0000 XZ= 2.0270 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5596 YYYY= -308.2080 ZZZZ= -86.4888 XXXY= 0.0002 XXXZ= 13.2206 YYYX= 0.0002 YYYZ= 0.0009 ZZZX= 2.6399 ZZZY= 0.0011 XXYY= -111.4672 XXZZ= -73.4517 YYZZ= -68.8242 XXYZ= 0.0004 YYXZ= 4.0219 ZZXY= -0.0001 N-N= 2.317719456173D+02 E-N=-1.001885211812D+03 KE= 2.312275283508D+02 1|1|UNPC-CHWS-271|FTS|RHF|3-21G|C6H10|KM1710|29-Nov-2012|0||# opt=(cal cfc,ts,modredundant) freq hf/3-21g geom=connectivity||Title Card Requi red||0,1|C,0.9779133476,-1.2053096418,0.2566239885|H,0.823643266,-1.27 72622652,1.3172902973|H,1.3025714348,-2.1246078798,-0.198573169|C,1.41 24010643,0.0012313916,-0.2777183999|H,1.8044004719,0.0015724177,-1.279 6148431|C,0.9758236711,1.2070164081,0.2566292101|H,1.2988874269,2.1268 763568,-0.1985677349|H,0.8214382518,1.2787015378,1.3172968307|C,-0.975 8199333,-1.2070012861,-0.2566443204|H,-0.8214237793,-1.278665591,-1.31 73117336|H,-1.2988838895,-2.1268700176,0.198534049|C,-1.4124026919,-0. 0012259989,0.2777196596|H,-1.8044034405,-0.0015838092,1.2796155513|C,- 0.9779189716,1.2053251498,-0.256604848|H,-1.3025779779,2.1246141899,0. 1986105837|H,-0.8236582504,1.2772990379,-1.3172711214||Version=EM64W-G 09RevC.01|State=1-A|HF=-231.6193224|RMSD=2.716e-009|RMSF=2.062e-005|Di pole=0.0000002,-0.0000071,0.0000001|Quadrupole=-4.0223721,2.4708325,1. 5515396,-0.0056186,-1.5070302,-0.0012976|PG=C01 [X(C6H10)]||@ ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 20:02:47 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\km1710\Desktop\M3\Allyl\222222222.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9779133476,-1.2053096418,0.2566239885 H,0,0.823643266,-1.2772622652,1.3172902973 H,0,1.3025714348,-2.1246078798,-0.198573169 C,0,1.4124010643,0.0012313916,-0.2777183999 H,0,1.8044004719,0.0015724177,-1.2796148431 C,0,0.9758236711,1.2070164081,0.2566292101 H,0,1.2988874269,2.1268763568,-0.1985677349 H,0,0.8214382518,1.2787015378,1.3172968307 C,0,-0.9758199333,-1.2070012861,-0.2566443204 H,0,-0.8214237793,-1.278665591,-1.3173117336 H,0,-1.2988838895,-2.1268700176,0.198534049 C,0,-1.4124026919,-0.0012259989,0.2777196596 H,0,-1.8044034405,-0.0015838092,1.2796155513 C,0,-0.9779189716,1.2053251498,-0.256604848 H,0,-1.3025779779,2.1246141899,0.1986105837 H,0,-0.8236582504,1.2772990379,-1.3172711214 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.02 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3917 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4569 calculate D2E/DX2 analytically ! ! R7 R(2,9) 2.3917 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.4569 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(6,14) 2.02 calculate D2E/DX2 analytically ! ! R14 R(6,15) 2.4569 calculate D2E/DX2 analytically ! ! R15 R(6,16) 2.3917 calculate D2E/DX2 analytically ! ! R16 R(7,14) 2.4569 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.3917 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.817 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8716 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 122.6612 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 82.2495 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 119.0081 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 85.5489 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 87.0847 calculate D2E/DX2 analytically ! ! A8 A(4,1,9) 101.8577 calculate D2E/DX2 analytically ! ! A9 A(4,1,10) 90.5048 calculate D2E/DX2 analytically ! ! A10 A(4,1,11) 127.3355 calculate D2E/DX2 analytically ! ! A11 A(10,1,11) 43.595 calculate D2E/DX2 analytically ! ! A12 A(1,4,5) 118.191 calculate D2E/DX2 analytically ! ! A13 A(1,4,6) 120.5016 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 118.1911 calculate D2E/DX2 analytically ! ! A15 A(4,6,7) 119.0079 calculate D2E/DX2 analytically ! ! A16 A(4,6,8) 118.8717 calculate D2E/DX2 analytically ! ! A17 A(4,6,14) 101.8582 calculate D2E/DX2 analytically ! ! A18 A(4,6,15) 127.3359 calculate D2E/DX2 analytically ! ! A19 A(4,6,16) 90.5061 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 113.8168 calculate D2E/DX2 analytically ! ! A21 A(7,6,15) 87.0858 calculate D2E/DX2 analytically ! ! A22 A(7,6,16) 85.5485 calculate D2E/DX2 analytically ! ! A23 A(8,6,15) 82.2483 calculate D2E/DX2 analytically ! ! A24 A(8,6,16) 122.6607 calculate D2E/DX2 analytically ! ! A25 A(15,6,16) 43.595 calculate D2E/DX2 analytically ! ! A26 A(1,9,12) 101.8577 calculate D2E/DX2 analytically ! ! A27 A(2,9,3) 43.595 calculate D2E/DX2 analytically ! ! A28 A(2,9,10) 122.6612 calculate D2E/DX2 analytically ! ! A29 A(2,9,11) 85.5491 calculate D2E/DX2 analytically ! ! A30 A(2,9,12) 90.5049 calculate D2E/DX2 analytically ! ! A31 A(3,9,10) 82.2494 calculate D2E/DX2 analytically ! ! A32 A(3,9,11) 87.0849 calculate D2E/DX2 analytically ! ! A33 A(3,9,12) 127.3356 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 113.8169 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 118.8715 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 119.0081 calculate D2E/DX2 analytically ! ! A37 A(9,12,13) 118.191 calculate D2E/DX2 analytically ! ! A38 A(9,12,14) 120.5016 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 118.191 calculate D2E/DX2 analytically ! ! A40 A(6,14,12) 101.8582 calculate D2E/DX2 analytically ! ! A41 A(7,14,8) 43.595 calculate D2E/DX2 analytically ! ! A42 A(7,14,12) 127.3359 calculate D2E/DX2 analytically ! ! A43 A(7,14,15) 87.0857 calculate D2E/DX2 analytically ! ! A44 A(7,14,16) 82.2483 calculate D2E/DX2 analytically ! ! A45 A(8,14,12) 90.5061 calculate D2E/DX2 analytically ! ! A46 A(8,14,15) 85.5484 calculate D2E/DX2 analytically ! ! A47 A(8,14,16) 122.6607 calculate D2E/DX2 analytically ! ! A48 A(12,14,15) 119.0079 calculate D2E/DX2 analytically ! ! A49 A(12,14,16) 118.8717 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 113.8168 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.4943 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8163 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 18.0844 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 177.7737 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) -91.2428 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) 68.4466 calculate D2E/DX2 analytically ! ! D7 D(10,1,4,5) -67.1053 calculate D2E/DX2 analytically ! ! D8 D(10,1,4,6) 92.5841 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,5) -92.3914 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,6) 67.2979 calculate D2E/DX2 analytically ! ! D11 D(4,1,9,12) -54.9697 calculate D2E/DX2 analytically ! ! D12 D(1,4,6,7) -177.7735 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,8) 35.8169 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,14) -68.4456 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,15) -67.2959 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,16) -92.5837 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,7) -18.0842 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,8) -164.4937 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,14) 91.2437 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,15) 92.3934 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,16) 67.1056 calculate D2E/DX2 analytically ! ! D22 D(4,6,14,12) 54.9676 calculate D2E/DX2 analytically ! ! D23 D(1,9,12,13) -91.2429 calculate D2E/DX2 analytically ! ! D24 D(1,9,12,14) 68.4465 calculate D2E/DX2 analytically ! ! D25 D(2,9,12,13) -67.1053 calculate D2E/DX2 analytically ! ! D26 D(2,9,12,14) 92.584 calculate D2E/DX2 analytically ! ! D27 D(3,9,12,13) -92.3916 calculate D2E/DX2 analytically ! ! D28 D(3,9,12,14) 67.2978 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 164.4944 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -35.8163 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,13) 18.0845 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,14) 177.7739 calculate D2E/DX2 analytically ! ! D33 D(9,12,14,6) -68.4456 calculate D2E/DX2 analytically ! ! D34 D(9,12,14,7) -67.2958 calculate D2E/DX2 analytically ! ! D35 D(9,12,14,8) -92.5836 calculate D2E/DX2 analytically ! ! D36 D(9,12,14,15) -177.7734 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,16) 35.817 calculate D2E/DX2 analytically ! ! D38 D(13,12,14,6) 91.2438 calculate D2E/DX2 analytically ! ! D39 D(13,12,14,7) 92.3935 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,8) 67.1057 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -18.084 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -164.4936 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 0.977913 -1.205310 0.256624 2 1 0 0.823643 -1.277262 1.317290 3 1 0 1.302571 -2.124608 -0.198573 4 6 0 1.412401 0.001231 -0.277718 5 1 0 1.804400 0.001572 -1.279615 6 6 0 0.975824 1.207016 0.256629 7 1 0 1.298887 2.126876 -0.198568 8 1 0 0.821438 1.278702 1.317297 9 6 0 -0.975820 -1.207001 -0.256644 10 1 0 -0.821424 -1.278666 -1.317312 11 1 0 -1.298884 -2.126870 0.198534 12 6 0 -1.412403 -0.001226 0.277720 13 1 0 -1.804403 -0.001584 1.279616 14 6 0 -0.977919 1.205325 -0.256605 15 1 0 -1.302578 2.124614 0.198611 16 1 0 -0.823658 1.277299 -1.317271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074239 0.000000 3 H 1.075972 1.801446 0.000000 4 C 1.389260 2.127260 2.130145 0.000000 5 H 2.121244 3.056341 2.437443 1.075853 0.000000 6 C 2.412327 2.705513 3.378416 1.389260 2.121245 7 H 3.378415 3.756573 4.251486 2.130145 2.437442 8 H 2.705517 2.555965 3.756576 2.127261 3.056342 9 C 2.020030 2.391710 2.456917 2.676541 3.199491 10 H 2.391708 3.106022 2.545300 2.776484 2.921538 11 H 2.456920 2.545304 2.631591 3.479468 4.042965 12 C 2.676541 2.776486 3.479467 2.878895 3.573950 13 H 3.199493 2.921541 4.042965 3.573951 4.424154 14 C 3.146402 3.447610 4.036392 2.676550 3.199511 15 H 4.036384 4.164736 5.000045 3.479476 4.042990 16 H 3.447630 4.022474 4.164770 2.776505 2.921573 6 7 8 9 10 6 C 0.000000 7 H 1.075972 0.000000 8 H 1.074239 1.801445 0.000000 9 C 3.146402 4.036385 3.447629 0.000000 10 H 3.447608 4.164736 4.022472 1.074239 0.000000 11 H 4.036393 5.000046 4.164771 1.075972 1.801446 12 C 2.676550 3.479477 2.776505 1.389260 2.127260 13 H 3.199512 4.042992 2.921574 2.121244 3.056341 14 C 2.020030 2.456923 2.391702 2.412327 2.705513 15 H 2.456922 2.631611 2.545284 3.378415 3.756573 16 H 2.391702 2.545286 3.106009 2.705519 2.555966 11 12 13 14 15 11 H 0.000000 12 C 2.130145 0.000000 13 H 2.437443 1.075853 0.000000 14 C 3.378416 1.389260 2.121245 0.000000 15 H 4.251486 2.130145 2.437441 1.075973 0.000000 16 H 3.756577 2.127262 3.056341 1.074239 1.801445 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 -0.976866 1.206165 0.256623 2 1 0 -0.822534 1.277984 1.317289 3 1 0 -1.300726 2.125745 -0.198574 4 6 0 -1.412402 0.000002 -0.277719 5 1 0 -1.804402 0.000002 -1.279616 6 6 0 -0.976873 -1.206162 0.256628 7 1 0 -1.300735 -2.125741 -0.198569 8 1 0 -0.822550 -1.277981 1.317296 9 6 0 0.976868 1.206159 -0.256645 10 1 0 0.822534 1.277958 -1.317313 11 1 0 1.300731 2.125747 0.198533 12 6 0 1.412403 0.000005 0.277719 13 1 0 1.804404 0.000022 1.279615 14 6 0 0.976871 -1.206168 -0.256606 15 1 0 1.300731 -2.125739 0.198610 16 1 0 0.822548 -1.278008 -1.317272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909414 4.0346416 2.4719776 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7719456173 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: \\ic.ac.uk\homes\km1710\Desktop\M3\Allyl\222222222.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) 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=4687320. SCF Done: E(RHF) = -231.619322413 A.U. after 1 cycles Convg = 0.8356D-09 -V/T = 2.0017 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. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.49D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.08D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.64D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.03D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-12 6.78D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.21D-14 1.09D-07. Inverted reduced A of dimension 29 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 6.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. Inverted reduced A of dimension 301 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10058 -1.03224 -0.95528 -0.87201 Alpha occ. eigenvalues -- -0.76463 -0.74765 -0.65472 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57222 -0.52888 -0.50794 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33718 -0.28102 Alpha virt. eigenvalues -- 0.14408 0.20689 0.28003 0.28800 0.30970 Alpha virt. eigenvalues -- 0.32786 0.33095 0.34119 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38455 0.38826 0.41867 0.53026 0.53985 Alpha virt. eigenvalues -- 0.57309 0.57356 0.88004 0.88843 0.89373 Alpha virt. eigenvalues -- 0.93599 0.97948 0.98265 1.06953 1.07133 Alpha virt. eigenvalues -- 1.07493 1.09163 1.12134 1.14702 1.20026 Alpha virt. eigenvalues -- 1.26122 1.28952 1.29577 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34295 1.38373 1.40630 1.41959 1.43383 Alpha virt. eigenvalues -- 1.45973 1.48858 1.61270 1.62733 1.67690 Alpha virt. eigenvalues -- 1.77730 1.95869 2.00060 2.28245 2.30835 Alpha virt. eigenvalues -- 2.75433 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373349 0.397091 0.387648 0.438440 -0.042380 -0.112859 2 H 0.397091 0.474398 -0.024075 -0.049729 0.002274 0.000556 3 H 0.387648 -0.024075 0.471737 -0.044477 -0.002379 0.003386 4 C 0.438440 -0.049729 -0.044477 5.303841 0.407693 0.438440 5 H -0.042380 0.002274 -0.002379 0.407693 0.468739 -0.042380 6 C -0.112859 0.000556 0.003386 0.438440 -0.042380 5.373348 7 H 0.003386 -0.000042 -0.000062 -0.044477 -0.002379 0.387648 8 H 0.000556 0.001855 -0.000042 -0.049729 0.002274 0.397091 9 C 0.093275 -0.021043 -0.010554 -0.055857 0.000217 -0.018446 10 H -0.021043 0.000962 -0.000565 -0.006401 0.000398 0.000461 11 H -0.010554 -0.000565 -0.000293 0.001085 -0.000016 0.000187 12 C -0.055857 -0.006400 0.001085 -0.052677 0.000010 -0.055856 13 H 0.000217 0.000398 -0.000016 0.000010 0.000004 0.000217 14 C -0.018446 0.000461 0.000187 -0.055856 0.000217 0.093275 15 H 0.000187 -0.000011 0.000000 0.001085 -0.000016 -0.010554 16 H 0.000461 -0.000005 -0.000011 -0.006400 0.000398 -0.021043 7 8 9 10 11 12 1 C 0.003386 0.000556 0.093275 -0.021043 -0.010554 -0.055857 2 H -0.000042 0.001855 -0.021043 0.000962 -0.000565 -0.006400 3 H -0.000062 -0.000042 -0.010554 -0.000565 -0.000293 0.001085 4 C -0.044477 -0.049729 -0.055857 -0.006401 0.001085 -0.052677 5 H -0.002379 0.002274 0.000217 0.000398 -0.000016 0.000010 6 C 0.387648 0.397091 -0.018446 0.000461 0.000187 -0.055856 7 H 0.471739 -0.024075 0.000187 -0.000011 0.000000 0.001085 8 H -0.024075 0.474398 0.000461 -0.000005 -0.000011 -0.006400 9 C 0.000187 0.000461 5.373349 0.397091 0.387648 0.438440 10 H -0.000011 -0.000005 0.397091 0.474398 -0.024075 -0.049729 11 H 0.000000 -0.000011 0.387648 -0.024075 0.471737 -0.044477 12 C 0.001085 -0.006400 0.438440 -0.049729 -0.044477 5.303840 13 H -0.000016 0.000398 -0.042380 0.002274 -0.002379 0.407693 14 C -0.010554 -0.021043 -0.112859 0.000556 0.003386 0.438440 15 H -0.000292 -0.000565 0.003386 -0.000042 -0.000062 -0.044477 16 H -0.000565 0.000962 0.000556 0.001855 -0.000042 -0.049729 13 14 15 16 1 C 0.000217 -0.018446 0.000187 0.000461 2 H 0.000398 0.000461 -0.000011 -0.000005 3 H -0.000016 0.000187 0.000000 -0.000011 4 C 0.000010 -0.055856 0.001085 -0.006400 5 H 0.000004 0.000217 -0.000016 0.000398 6 C 0.000217 0.093275 -0.010554 -0.021043 7 H -0.000016 -0.010554 -0.000292 -0.000565 8 H 0.000398 -0.021043 -0.000565 0.000962 9 C -0.042380 -0.112859 0.003386 0.000556 10 H 0.002274 0.000556 -0.000042 0.001855 11 H -0.002379 0.003386 -0.000062 -0.000042 12 C 0.407693 0.438440 -0.044477 -0.049729 13 H 0.468739 -0.042380 -0.002379 0.002274 14 C -0.042380 5.373348 0.387648 0.397091 15 H -0.002379 0.387648 0.471739 -0.024075 16 H 0.002274 0.397091 -0.024075 0.474398 Mulliken atomic charges: 1 1 C -0.433471 2 H 0.223874 3 H 0.218430 4 C -0.224990 5 H 0.207326 6 C -0.433471 7 H 0.218429 8 H 0.223874 9 C -0.433471 10 H 0.223874 11 H 0.218430 12 C -0.224991 13 H 0.207326 14 C -0.433471 15 H 0.218429 16 H 0.223874 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008833 4 C -0.017665 6 C 0.008832 9 C 0.008833 12 C -0.017665 14 C 0.008832 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084201 2 H -0.009728 3 H 0.018059 4 C -0.212513 5 H 0.027450 6 C 0.084201 7 H 0.018058 8 H -0.009728 9 C 0.084202 10 H -0.009728 11 H 0.018059 12 C -0.212513 13 H 0.027450 14 C 0.084201 15 H 0.018058 16 H -0.009728 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092532 2 H 0.000000 3 H 0.000000 4 C -0.185063 5 H 0.000000 6 C 0.092531 7 H 0.000000 8 H 0.000000 9 C 0.092532 10 H 0.000000 11 H 0.000000 12 C -0.185063 13 H 0.000000 14 C 0.092531 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8250 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3750 YY= -35.6414 ZZ= -36.8779 XY= 0.0000 XZ= 2.0270 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4102 YY= 3.3234 ZZ= 2.0869 XY= 0.0000 XZ= 2.0270 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5596 YYYY= -308.2080 ZZZZ= -86.4888 XXXY= 0.0002 XXXZ= 13.2206 YYYX= 0.0002 YYYZ= 0.0009 ZZZX= 2.6399 ZZZY= 0.0011 XXYY= -111.4672 XXZZ= -73.4517 YYZZ= -68.8242 XXYZ= 0.0004 YYXZ= 4.0219 ZZXY= -0.0001 N-N= 2.317719456173D+02 E-N=-1.001885211825D+03 KE= 2.312275283579D+02 Exact polarizability: 64.161 0.000 70.930 5.815 0.000 49.756 Approx polarizability: 63.874 0.000 69.178 7.410 0.000 45.871 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 --- -818.0486 -6.0531 -5.5774 -3.5626 -0.0005 -0.0004 Low frequencies --- -0.0003 209.4631 396.2290 ****** 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 -- -818.0486 209.4631 396.2290 Red. masses -- 9.8820 2.2187 6.7648 Frc consts -- 3.8963 0.0574 0.6257 IR Inten -- 5.8809 1.5729 0.0000 Raman Activ -- 0.0000 0.0000 16.8530 Depolar (P) -- 0.7493 0.3714 0.3849 Depolar (U) -- 0.8567 0.5416 0.5558 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 3 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 4 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 5 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 10 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 11 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 12 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 13 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 14 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 15 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 16 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.2789 421.9763 497.0227 Red. masses -- 4.3765 1.9981 1.8037 Frc consts -- 0.4533 0.2096 0.2625 IR Inten -- 0.0000 6.3506 0.0000 Raman Activ -- 17.2037 0.0000 3.8778 Depolar (P) -- 0.7500 0.7499 0.5422 Depolar (U) -- 0.8571 0.8571 0.7031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 2 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 3 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 8 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 11 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 14 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.1597 574.9537 876.2341 Red. masses -- 1.5773 2.6382 1.6033 Frc consts -- 0.2592 0.5138 0.7253 IR Inten -- 1.2930 0.0000 172.0487 Raman Activ -- 0.0000 36.2383 0.0000 Depolar (P) -- 0.7499 0.7495 0.7219 Depolar (U) -- 0.8571 0.8568 0.8385 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 2 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 3 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.36 0.03 -0.11 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.15 0.00 0.02 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.33 0.00 -0.18 6 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 7 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.36 -0.03 -0.11 8 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.14 -0.03 0.03 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 10 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.14 -0.03 0.03 11 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.36 -0.03 -0.11 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.15 0.00 0.02 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.33 0.00 -0.18 14 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 15 1 0.00 0.03 0.24 0.06 0.01 0.02 0.36 0.03 -0.11 16 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 10 11 12 A A A Frequencies -- 876.6649 905.3563 909.7368 Red. masses -- 1.3912 1.1815 1.1449 Frc consts -- 0.6299 0.5706 0.5583 IR Inten -- 0.0000 30.2379 0.0000 Raman Activ -- 9.7539 0.0000 0.7416 Depolar (P) -- 0.7220 0.7331 0.7500 Depolar (U) -- 0.8386 0.8460 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 2 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 3 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 -0.21 0.11 0.26 4 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 5 1 -0.42 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 6 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 7 1 -0.31 -0.02 0.16 0.42 -0.02 -0.17 0.21 0.11 -0.26 8 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 9 6 0.01 0.04 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 10 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 11 1 0.31 0.02 -0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.26 12 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 13 1 0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 0.06 0.00 14 6 0.01 -0.04 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 15 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.26 16 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.2525 1087.1390 1097.1262 Red. masses -- 1.2974 1.9469 1.2733 Frc consts -- 0.7941 1.3557 0.9030 IR Inten -- 3.4526 0.0000 38.3307 Raman Activ -- 0.0000 36.5013 0.0000 Depolar (P) -- 0.2425 0.1283 0.2690 Depolar (U) -- 0.3903 0.2274 0.4239 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 2 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 3 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 6 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 7 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 8 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 9 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 10 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 11 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 14 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 15 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 16 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 16 17 18 A A A Frequencies -- 1107.5019 1135.3451 1137.5006 Red. masses -- 1.0523 1.7030 1.0262 Frc consts -- 0.7605 1.2934 0.7823 IR Inten -- 0.0000 4.2858 2.7794 Raman Activ -- 3.5670 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.7256 Depolar (U) -- 0.8571 0.8571 0.8410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 2 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 3 1 0.26 0.16 0.10 -0.31 -0.27 -0.09 0.24 0.12 0.06 4 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 6 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 7 1 -0.26 0.16 -0.10 -0.31 0.27 -0.09 -0.24 0.12 -0.06 8 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 11 1 0.26 -0.16 0.10 -0.31 0.27 -0.09 -0.24 0.12 -0.06 12 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 15 1 -0.26 -0.16 -0.10 -0.31 -0.27 -0.09 0.24 0.12 0.06 16 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.9666 1222.1390 1247.5203 Red. masses -- 1.2574 1.1709 1.2330 Frc consts -- 1.0054 1.0304 1.1306 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9942 12.6696 7.6987 Depolar (P) -- 0.6651 0.0868 0.7500 Depolar (U) -- 0.7988 0.1598 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 2 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 3 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 5 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 6 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 7 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 8 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 10 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 11 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 13 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 14 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 15 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 16 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1267.3518 1367.8781 1391.5616 Red. masses -- 1.3420 1.4592 1.8716 Frc consts -- 1.2700 1.6087 2.1353 IR Inten -- 6.2282 2.9324 0.0000 Raman Activ -- 0.0000 0.0000 23.9036 Depolar (P) -- 0.7134 0.6444 0.2111 Depolar (U) -- 0.8327 0.7838 0.3486 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 3 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 11 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 14 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.9170 1414.4549 1575.2380 Red. masses -- 1.3654 1.9620 1.4005 Frc consts -- 1.6037 2.3127 2.0476 IR Inten -- 0.0000 1.1695 4.9037 Raman Activ -- 26.0952 0.0000 0.0000 Depolar (P) -- 0.7500 0.7498 0.7440 Depolar (U) -- 0.8571 0.8570 0.8532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 2 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 3 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 6 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 10 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 11 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 15 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9717 1677.7382 1679.4560 Red. masses -- 1.2440 1.4325 1.2231 Frc consts -- 1.8904 2.3756 2.0326 IR Inten -- 0.0000 0.1986 11.5390 Raman Activ -- 18.2993 0.0000 0.0000 Depolar (P) -- 0.7500 0.7055 0.7481 Depolar (U) -- 0.8571 0.8273 0.8559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.07 0.03 0.01 0.06 0.03 2 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 0.07 -0.33 0.05 3 1 0.07 0.19 0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 6 6 0.00 0.00 0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 7 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 8 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 9 6 0.00 0.00 -0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 10 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 11 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 14 6 0.00 0.00 0.02 -0.01 0.07 0.03 0.01 0.06 0.03 15 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 16 1 0.08 -0.26 0.02 0.11 -0.34 0.03 0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.6936 1732.0327 3299.3020 Red. masses -- 1.2185 2.5174 1.0605 Frc consts -- 2.0279 4.4496 6.8012 IR Inten -- 0.0000 0.0000 19.0584 Raman Activ -- 18.7591 3.3105 0.0001 Depolar (P) -- 0.7470 0.7500 0.7483 Depolar (U) -- 0.8552 0.8571 0.8560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 2 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.25 3 1 0.06 0.15 0.33 0.03 0.02 0.22 0.11 -0.32 0.17 4 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 5 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 6 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 7 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.11 0.32 0.17 8 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.04 0.01 -0.26 9 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 10 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.25 11 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.11 0.32 0.17 12 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 14 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 0.03 0.01 15 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.11 -0.32 0.17 16 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.26 34 35 36 A A A Frequencies -- 3299.7957 3304.0812 3306.1564 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7930 6.8403 6.8078 IR Inten -- 0.0000 0.0000 42.1046 Raman Activ -- 48.5917 148.1288 0.0000 Depolar (P) -- 0.7500 0.2714 0.3311 Depolar (U) -- 0.8571 0.4270 0.4975 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 2 1 0.05 0.01 0.32 0.04 0.01 0.23 -0.06 -0.02 -0.33 3 1 -0.11 0.32 -0.17 -0.10 0.29 -0.15 0.11 -0.31 0.16 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 6 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 7 1 0.11 0.32 0.17 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 8 1 -0.05 0.01 -0.32 0.04 -0.01 0.23 0.06 -0.02 0.33 9 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 1 0.05 -0.01 0.32 -0.04 0.01 -0.23 0.06 -0.02 0.33 11 1 -0.11 -0.32 -0.17 0.10 0.29 0.15 -0.11 -0.31 -0.16 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 14 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.11 -0.32 0.17 0.10 -0.29 0.15 0.11 -0.31 0.16 16 1 -0.05 -0.01 -0.32 -0.04 -0.01 -0.23 -0.06 -0.02 -0.33 37 38 39 A A A Frequencies -- 3316.8637 3319.4573 3372.5762 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0504 7.0343 7.4697 IR Inten -- 26.5793 0.0000 6.2892 Raman Activ -- 0.0000 320.7781 0.0000 Depolar (P) -- 0.1758 0.1407 0.6715 Depolar (U) -- 0.2990 0.2468 0.8035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 2 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 -0.06 -0.03 -0.36 3 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 5 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 7 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 8 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 0.06 -0.03 0.36 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 0.06 -0.03 0.36 11 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 16 1 -0.04 -0.01 -0.21 0.04 0.02 0.26 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3378.2003 3378.5642 3383.0719 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4943 7.4892 7.4999 IR Inten -- 0.0000 0.0000 43.2526 Raman Activ -- 125.0101 93.3070 0.0000 Depolar (P) -- 0.6424 0.7500 0.7416 Depolar (U) -- 0.7823 0.8571 0.8516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 1 0.06 0.03 0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 3 1 0.10 -0.28 0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 6 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 7 1 0.09 0.28 0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 8 1 0.06 -0.03 0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.36 9 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 10 1 -0.06 0.03 -0.35 0.06 -0.03 0.37 -0.06 0.03 -0.36 11 1 -0.09 -0.28 -0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.10 0.28 -0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 16 1 -0.06 -0.03 -0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 393.10918 447.31140 730.07993 X 0.99991 0.00000 0.01369 Y 0.00000 1.00000 0.00001 Z -0.01369 -0.00001 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19363 0.11864 Rotational constants (GHZ): 4.59094 4.03464 2.47198 1 imaginary frequencies ignored. Zero-point vibrational energy 400724.6 (Joules/Mol) 95.77549 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.37 570.08 603.25 607.13 715.10 (Kelvin) 759.90 827.23 1260.70 1261.32 1302.60 1308.91 1466.48 1564.15 1578.52 1593.45 1633.51 1636.61 1676.13 1758.38 1794.90 1823.43 1968.07 2002.14 2031.43 2035.08 2266.41 2310.63 2413.89 2416.36 2418.14 2492.01 4746.95 4747.66 4753.83 4756.82 4772.22 4775.95 4852.38 4860.47 4860.99 4867.48 Zero-point correction= 0.152628 (Hartree/Particle) Thermal correction to Energy= 0.157987 Thermal correction to Enthalpy= 0.158931 Thermal correction to Gibbs Free Energy= 0.124122 Sum of electronic and zero-point Energies= -231.466694 Sum of electronic and thermal Energies= -231.461335 Sum of electronic and thermal Enthalpies= -231.460391 Sum of electronic and thermal Free Energies= -231.495200 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.138 20.847 73.261 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.361 14.885 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.808750D-57 -57.092186 -131.459616 Total V=0 0.129316D+14 13.111651 30.190692 Vib (Bot) 0.215736D-69 -69.666076 -160.412069 Vib (Bot) 1 0.948420D+00 -0.022999 -0.052958 Vib (Bot) 2 0.451070D+00 -0.345756 -0.796133 Vib (Bot) 3 0.419020D+00 -0.377766 -0.869837 Vib (Bot) 4 0.415483D+00 -0.381447 -0.878314 Vib (Bot) 5 0.331548D+00 -0.479453 -1.103982 Vib (Bot) 6 0.303323D+00 -0.518095 -1.192957 Vib (Bot) 7 0.266372D+00 -0.574511 -1.322862 Vib (V=0) 0.344954D+01 0.537761 1.238240 Vib (V=0) 1 0.157215D+01 0.196493 0.452443 Vib (V=0) 2 0.117340D+01 0.069445 0.159903 Vib (V=0) 3 0.115236D+01 0.061589 0.141815 Vib (V=0) 4 0.115010D+01 0.060734 0.139846 Vib (V=0) 5 0.109994D+01 0.041368 0.095253 Vib (V=0) 6 0.108481D+01 0.035354 0.081406 Vib (V=0) 7 0.106653D+01 0.027972 0.064409 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128261D+06 5.108093 11.761819 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004274 0.000000758 0.000058713 2 1 0.000022915 -0.000003808 0.000005937 3 1 0.000001078 -0.000012543 -0.000010445 4 6 0.000025757 0.000000501 -0.000027969 5 1 -0.000002278 0.000000060 -0.000000062 6 6 0.000004484 -0.000001097 0.000059587 7 1 0.000000676 0.000012575 -0.000010592 8 1 0.000023190 0.000003508 0.000006097 9 6 -0.000004514 0.000001261 -0.000058844 10 1 -0.000022928 -0.000003888 -0.000006011 11 1 -0.000000927 -0.000012678 0.000010614 12 6 -0.000025662 0.000000256 0.000028040 13 1 0.000002287 0.000000011 0.000000093 14 6 -0.000004339 -0.000000904 -0.000059617 15 1 -0.000000818 0.000012533 0.000010496 16 1 -0.000023194 0.000003454 -0.000006035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059617 RMS 0.000020617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022570 RMS 0.000007145 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. ITU= 0 Eigenvalues --- -0.04057 0.00726 0.00744 0.00838 0.00881 Eigenvalues --- 0.01701 0.01781 0.01960 0.02027 0.02280 Eigenvalues --- 0.02622 0.02624 0.02736 0.02783 0.02946 Eigenvalues --- 0.04877 0.06919 0.07875 0.08671 0.09155 Eigenvalues --- 0.10250 0.10260 0.10642 0.10827 0.13309 Eigenvalues --- 0.13400 0.13937 0.16146 0.28883 0.29078 Eigenvalues --- 0.30897 0.31819 0.32094 0.33112 0.33929 Eigenvalues --- 0.36189 0.36772 0.38531 0.38981 0.43496 Eigenvalues --- 0.51548 0.54505 Eigenvectors required to have negative eigenvalues: R4 R13 R16 R14 R6 1 0.35330 -0.35330 -0.19886 -0.19886 0.19886 R8 D4 D32 D12 D36 1 0.19886 -0.13337 -0.13337 -0.13337 -0.13337 Angle between quadratic step and forces= 53.22 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014582 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R2 2.03329 0.00001 0.00000 0.00004 0.00004 2.03333 R3 2.62532 0.00002 0.00000 0.00002 0.00002 2.62534 R4 3.81730 0.00001 0.00000 0.00076 0.00076 3.81806 R5 4.51967 0.00002 0.00000 0.00103 0.00103 4.52070 R6 4.64291 0.00001 0.00000 0.00040 0.00040 4.64331 R7 4.51968 0.00002 0.00000 0.00102 0.00102 4.52070 R8 4.64290 0.00001 0.00000 0.00041 0.00041 4.64331 R9 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R10 2.62532 0.00002 0.00000 0.00002 0.00002 2.62534 R11 2.03329 0.00001 0.00000 0.00004 0.00004 2.03333 R12 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R13 3.81730 0.00001 0.00000 0.00076 0.00076 3.81806 R14 4.64291 0.00000 0.00000 0.00040 0.00040 4.64331 R15 4.51966 0.00002 0.00000 0.00104 0.00104 4.52070 R16 4.64291 0.00000 0.00000 0.00040 0.00040 4.64331 R17 4.51966 0.00002 0.00000 0.00104 0.00104 4.52070 R18 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R19 2.03329 0.00001 0.00000 0.00004 0.00004 2.03333 R20 2.62532 0.00002 0.00000 0.00002 0.00002 2.62534 R21 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R22 2.62532 0.00002 0.00000 0.00002 0.00002 2.62534 R23 2.03329 0.00001 0.00000 0.00004 0.00004 2.03333 R24 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 A1 1.98648 0.00000 0.00000 0.00003 0.00003 1.98651 A2 2.07470 0.00000 0.00000 0.00004 0.00004 2.07474 A3 2.14084 0.00000 0.00000 0.00007 0.00007 2.14092 A4 1.43552 0.00000 0.00000 0.00016 0.00016 1.43568 A5 2.07708 0.00000 0.00000 -0.00001 -0.00001 2.07707 A6 1.49311 -0.00001 0.00000 -0.00014 -0.00014 1.49297 A7 1.51992 0.00000 0.00000 -0.00011 -0.00011 1.51981 A8 1.77775 0.00000 0.00000 -0.00013 -0.00013 1.77762 A9 1.57961 0.00000 0.00000 -0.00007 -0.00007 1.57954 A10 2.22242 0.00000 0.00000 -0.00015 -0.00015 2.22228 A11 0.76088 0.00000 0.00000 -0.00010 -0.00010 0.76077 A12 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A13 2.10315 0.00000 0.00000 -0.00001 -0.00001 2.10314 A14 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A15 2.07708 0.00000 0.00000 -0.00001 -0.00001 2.07707 A16 2.07470 0.00000 0.00000 0.00004 0.00004 2.07474 A17 1.77776 0.00000 0.00000 -0.00014 -0.00014 1.77762 A18 2.22243 0.00000 0.00000 -0.00015 -0.00015 2.22228 A19 1.57963 0.00000 0.00000 -0.00009 -0.00009 1.57954 A20 1.98648 0.00000 0.00000 0.00003 0.00003 1.98651 A21 1.51993 0.00000 0.00000 -0.00012 -0.00012 1.51981 A22 1.49310 -0.00001 0.00000 -0.00013 -0.00013 1.49297 A23 1.43550 0.00000 0.00000 0.00018 0.00018 1.43568 A24 2.14083 0.00000 0.00000 0.00008 0.00008 2.14092 A25 0.76088 0.00000 0.00000 -0.00010 -0.00010 0.76077 A26 1.77775 0.00000 0.00000 -0.00013 -0.00013 1.77762 A27 0.76088 0.00000 0.00000 -0.00010 -0.00010 0.76077 A28 2.14084 0.00000 0.00000 0.00008 0.00008 2.14092 A29 1.49311 -0.00001 0.00000 -0.00014 -0.00014 1.49297 A30 1.57961 0.00000 0.00000 -0.00007 -0.00007 1.57954 A31 1.43552 0.00000 0.00000 0.00016 0.00016 1.43568 A32 1.51992 0.00000 0.00000 -0.00011 -0.00011 1.51981 A33 2.22242 0.00000 0.00000 -0.00015 -0.00015 2.22228 A34 1.98648 0.00000 0.00000 0.00003 0.00003 1.98651 A35 2.07470 0.00000 0.00000 0.00004 0.00004 2.07474 A36 2.07708 0.00000 0.00000 -0.00001 -0.00001 2.07707 A37 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A38 2.10315 0.00000 0.00000 -0.00001 -0.00001 2.10314 A39 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A40 1.77776 0.00000 0.00000 -0.00014 -0.00014 1.77762 A41 0.76088 0.00000 0.00000 -0.00010 -0.00010 0.76077 A42 2.22243 0.00000 0.00000 -0.00015 -0.00015 2.22228 A43 1.51993 0.00000 0.00000 -0.00012 -0.00012 1.51981 A44 1.43550 0.00000 0.00000 0.00018 0.00018 1.43568 A45 1.57963 0.00000 0.00000 -0.00009 -0.00009 1.57954 A46 1.49310 -0.00001 0.00000 -0.00013 -0.00013 1.49297 A47 2.14083 0.00000 0.00000 0.00008 0.00008 2.14092 A48 2.07708 0.00000 0.00000 -0.00001 -0.00001 2.07707 A49 2.07470 0.00000 0.00000 0.00004 0.00004 2.07474 A50 1.98648 0.00000 0.00000 0.00003 0.00003 1.98651 D1 2.87097 -0.00001 0.00000 0.00007 0.00007 2.87103 D2 -0.62511 -0.00001 0.00000 0.00008 0.00008 -0.62503 D3 0.31563 0.00000 0.00000 -0.00007 -0.00007 0.31556 D4 3.10274 -0.00001 0.00000 -0.00005 -0.00005 3.10268 D5 -1.59249 0.00001 0.00000 0.00024 0.00024 -1.59224 D6 1.19462 0.00000 0.00000 0.00026 0.00026 1.19487 D7 -1.17121 0.00000 0.00000 0.00013 0.00013 -1.17108 D8 1.61590 0.00000 0.00000 0.00014 0.00014 1.61604 D9 -1.61253 0.00000 0.00000 0.00023 0.00023 -1.61230 D10 1.17457 0.00000 0.00000 0.00025 0.00025 1.17482 D11 -0.95940 0.00000 0.00000 -0.00010 -0.00010 -0.95950 D12 -3.10273 0.00001 0.00000 0.00005 0.00005 -3.10268 D13 0.62512 0.00001 0.00000 -0.00009 -0.00009 0.62503 D14 -1.19460 -0.00001 0.00000 -0.00027 -0.00027 -1.19487 D15 -1.17454 0.00000 0.00000 -0.00028 -0.00028 -1.17482 D16 -1.61589 0.00000 0.00000 -0.00015 -0.00015 -1.61604 D17 -0.31563 0.00000 0.00000 0.00006 0.00006 -0.31556 D18 -2.87096 0.00001 0.00000 -0.00008 -0.00008 -2.87103 D19 1.59250 -0.00001 0.00000 -0.00026 -0.00026 1.59224 D20 1.61257 0.00000 0.00000 -0.00027 -0.00027 1.61230 D21 1.17121 0.00000 0.00000 -0.00013 -0.00013 1.17108 D22 0.95937 0.00000 0.00000 0.00013 0.00013 0.95950 D23 -1.59249 0.00001 0.00000 0.00024 0.00024 -1.59224 D24 1.19462 0.00000 0.00000 0.00026 0.00026 1.19487 D25 -1.17121 0.00000 0.00000 0.00013 0.00013 -1.17108 D26 1.61590 0.00000 0.00000 0.00014 0.00014 1.61604 D27 -1.61254 0.00000 0.00000 0.00023 0.00023 -1.61230 D28 1.17457 0.00000 0.00000 0.00025 0.00025 1.17482 D29 2.87097 -0.00001 0.00000 0.00007 0.00007 2.87103 D30 -0.62511 -0.00001 0.00000 0.00008 0.00008 -0.62503 D31 0.31563 0.00000 0.00000 -0.00007 -0.00007 0.31556 D32 3.10274 -0.00001 0.00000 -0.00006 -0.00006 3.10268 D33 -1.19460 -0.00001 0.00000 -0.00027 -0.00027 -1.19487 D34 -1.17453 0.00000 0.00000 -0.00028 -0.00028 -1.17482 D35 -1.61589 0.00000 0.00000 -0.00015 -0.00015 -1.61604 D36 -3.10273 0.00001 0.00000 0.00005 0.00005 -3.10268 D37 0.62512 0.00001 0.00000 -0.00009 -0.00009 0.62503 D38 1.59250 -0.00001 0.00000 -0.00026 -0.00026 1.59224 D39 1.61257 0.00000 0.00000 -0.00027 -0.00027 1.61230 D40 1.17122 0.00000 0.00000 -0.00014 -0.00014 1.17108 D41 -0.31563 0.00000 0.00000 0.00006 0.00006 -0.31556 D42 -2.87096 0.00001 0.00000 -0.00008 -0.00008 -2.87103 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000522 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-6.472523D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.02 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3917 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4569 -DE/DX = 0.0 ! ! R7 R(2,9) 2.3917 -DE/DX = 0.0 ! ! R8 R(3,9) 2.4569 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R11 R(6,7) 1.076 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R13 R(6,14) 2.02 -DE/DX = 0.0 ! ! R14 R(6,15) 2.4569 -DE/DX = 0.0 ! ! R15 R(6,16) 2.3917 -DE/DX = 0.0 ! ! R16 R(7,14) 2.4569 -DE/DX = 0.0 ! ! R17 R(8,14) 2.3917 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R19 R(9,11) 1.076 -DE/DX = 0.0 ! ! R20 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R22 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R23 R(14,15) 1.076 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.817 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8716 -DE/DX = 0.0 ! ! A3 A(2,1,10) 122.6612 -DE/DX = 0.0 ! ! A4 A(2,1,11) 82.2495 -DE/DX = 0.0 ! ! A5 A(3,1,4) 119.0081 -DE/DX = 0.0 ! ! A6 A(3,1,10) 85.5489 -DE/DX = 0.0 ! ! A7 A(3,1,11) 87.0847 -DE/DX = 0.0 ! ! A8 A(4,1,9) 101.8577 -DE/DX = 0.0 ! ! A9 A(4,1,10) 90.5048 -DE/DX = 0.0 ! ! A10 A(4,1,11) 127.3355 -DE/DX = 0.0 ! ! A11 A(10,1,11) 43.595 -DE/DX = 0.0 ! ! A12 A(1,4,5) 118.191 -DE/DX = 0.0 ! ! A13 A(1,4,6) 120.5016 -DE/DX = 0.0 ! ! A14 A(5,4,6) 118.1911 -DE/DX = 0.0 ! ! A15 A(4,6,7) 119.0079 -DE/DX = 0.0 ! ! A16 A(4,6,8) 118.8717 -DE/DX = 0.0 ! ! A17 A(4,6,14) 101.8582 -DE/DX = 0.0 ! ! A18 A(4,6,15) 127.3359 -DE/DX = 0.0 ! ! A19 A(4,6,16) 90.5061 -DE/DX = 0.0 ! ! A20 A(7,6,8) 113.8168 -DE/DX = 0.0 ! ! A21 A(7,6,15) 87.0858 -DE/DX = 0.0 ! ! A22 A(7,6,16) 85.5485 -DE/DX = 0.0 ! ! A23 A(8,6,15) 82.2483 -DE/DX = 0.0 ! ! A24 A(8,6,16) 122.6607 -DE/DX = 0.0 ! ! A25 A(15,6,16) 43.595 -DE/DX = 0.0 ! ! A26 A(1,9,12) 101.8577 -DE/DX = 0.0 ! ! A27 A(2,9,3) 43.595 -DE/DX = 0.0 ! ! A28 A(2,9,10) 122.6612 -DE/DX = 0.0 ! ! A29 A(2,9,11) 85.5491 -DE/DX = 0.0 ! ! A30 A(2,9,12) 90.5049 -DE/DX = 0.0 ! ! A31 A(3,9,10) 82.2494 -DE/DX = 0.0 ! ! A32 A(3,9,11) 87.0849 -DE/DX = 0.0 ! ! A33 A(3,9,12) 127.3356 -DE/DX = 0.0 ! ! A34 A(10,9,11) 113.8169 -DE/DX = 0.0 ! ! A35 A(10,9,12) 118.8715 -DE/DX = 0.0 ! ! A36 A(11,9,12) 119.0081 -DE/DX = 0.0 ! ! A37 A(9,12,13) 118.191 -DE/DX = 0.0 ! ! A38 A(9,12,14) 120.5016 -DE/DX = 0.0 ! ! A39 A(13,12,14) 118.191 -DE/DX = 0.0 ! ! A40 A(6,14,12) 101.8582 -DE/DX = 0.0 ! ! A41 A(7,14,8) 43.595 -DE/DX = 0.0 ! ! A42 A(7,14,12) 127.3359 -DE/DX = 0.0 ! ! A43 A(7,14,15) 87.0857 -DE/DX = 0.0 ! ! A44 A(7,14,16) 82.2483 -DE/DX = 0.0 ! ! A45 A(8,14,12) 90.5061 -DE/DX = 0.0 ! ! A46 A(8,14,15) 85.5484 -DE/DX = 0.0 ! ! A47 A(8,14,16) 122.6607 -DE/DX = 0.0 ! ! A48 A(12,14,15) 119.0079 -DE/DX = 0.0 ! ! A49 A(12,14,16) 118.8717 -DE/DX = 0.0 ! ! A50 A(15,14,16) 113.8168 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.4943 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8163 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0844 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.7737 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -91.2428 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 68.4466 -DE/DX = 0.0 ! ! D7 D(10,1,4,5) -67.1053 -DE/DX = 0.0 ! ! D8 D(10,1,4,6) 92.5841 -DE/DX = 0.0 ! ! D9 D(11,1,4,5) -92.3914 -DE/DX = 0.0 ! ! D10 D(11,1,4,6) 67.2979 -DE/DX = 0.0 ! ! D11 D(4,1,9,12) -54.9697 -DE/DX = 0.0 ! ! D12 D(1,4,6,7) -177.7735 -DE/DX = 0.0 ! ! D13 D(1,4,6,8) 35.8169 -DE/DX = 0.0 ! ! D14 D(1,4,6,14) -68.4456 -DE/DX = 0.0 ! ! D15 D(1,4,6,15) -67.2959 -DE/DX = 0.0 ! ! D16 D(1,4,6,16) -92.5837 -DE/DX = 0.0 ! ! D17 D(5,4,6,7) -18.0842 -DE/DX = 0.0 ! ! D18 D(5,4,6,8) -164.4937 -DE/DX = 0.0 ! ! D19 D(5,4,6,14) 91.2437 -DE/DX = 0.0 ! ! D20 D(5,4,6,15) 92.3934 -DE/DX = 0.0 ! ! D21 D(5,4,6,16) 67.1056 -DE/DX = 0.0 ! ! D22 D(4,6,14,12) 54.9676 -DE/DX = 0.0 ! ! D23 D(1,9,12,13) -91.2429 -DE/DX = 0.0 ! ! D24 D(1,9,12,14) 68.4465 -DE/DX = 0.0 ! ! D25 D(2,9,12,13) -67.1053 -DE/DX = 0.0 ! ! D26 D(2,9,12,14) 92.584 -DE/DX = 0.0 ! ! D27 D(3,9,12,13) -92.3916 -DE/DX = 0.0 ! ! D28 D(3,9,12,14) 67.2978 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 164.4944 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -35.8163 -DE/DX = 0.0 ! ! D31 D(11,9,12,13) 18.0845 -DE/DX = 0.0 ! ! D32 D(11,9,12,14) 177.7739 -DE/DX = 0.0 ! ! D33 D(9,12,14,6) -68.4456 -DE/DX = 0.0 ! ! D34 D(9,12,14,7) -67.2958 -DE/DX = 0.0 ! ! D35 D(9,12,14,8) -92.5836 -DE/DX = 0.0 ! ! D36 D(9,12,14,15) -177.7734 -DE/DX = 0.0 ! ! D37 D(9,12,14,16) 35.817 -DE/DX = 0.0 ! ! D38 D(13,12,14,6) 91.2438 -DE/DX = 0.0 ! ! D39 D(13,12,14,7) 92.3935 -DE/DX = 0.0 ! ! D40 D(13,12,14,8) 67.1057 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -18.084 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -164.4936 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-271|Freq|RHF|3-21G|C6H10|KM1710|29-Nov-2012|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Requ ired||0,1|C,0.9779133476,-1.2053096418,0.2566239885|H,0.823643266,-1.2 772622652,1.3172902973|H,1.3025714348,-2.1246078798,-0.198573169|C,1.4 124010643,0.0012313916,-0.2777183999|H,1.8044004719,0.0015724177,-1.27 96148431|C,0.9758236711,1.2070164081,0.2566292101|H,1.2988874269,2.126 8763568,-0.1985677349|H,0.8214382518,1.2787015378,1.3172968307|C,-0.97 58199333,-1.2070012861,-0.2566443204|H,-0.8214237793,-1.278665591,-1.3 173117336|H,-1.2988838895,-2.1268700176,0.198534049|C,-1.4124026919,-0 .0012259989,0.2777196596|H,-1.8044034405,-0.0015838092,1.2796155513|C, -0.9779189716,1.2053251498,-0.256604848|H,-1.3025779779,2.1246141899,0 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TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 20:02:58 2012.