Entering Link 1 = C:\G09W\l1.exe PID= 4560. 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 05-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=700MW %chk=\\ic.ac.uk\homes\ajg110\3rdyearlab\Physical\Allyl Fragment\Chair TS\631G op t\chair_TS_opt_AG_631G.chk ---------------------------------- # opt=(calcall,ts) rb3lyp/6-31g(d) ---------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; -------------------- chair_TS_opt_AG_631G -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.9772 -1.20605 0.25679 H 0.82293 -1.27787 1.31747 H 1.30106 -2.12562 -0.19846 C 1.41248 0.00016 -0.27768 H 1.8043 0.00018 -1.27964 C 0.9769 1.20629 0.25674 H 1.30049 2.12593 -0.19859 H 0.8227 1.27812 1.31742 C -0.97689 -1.20628 -0.2568 H -0.82266 -1.27804 -1.31748 H -1.3005 -2.12594 0.19846 C -1.41247 -0.00018 0.27768 H -1.80425 -0.00025 1.27966 C -0.97721 1.20605 -0.25674 H -1.30104 2.12559 0.1986 H -0.82307 1.27791 -1.31743 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) 2.0205 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3923 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4571 calculate D2E/DX2 analytically ! ! R7 R(2,9) 2.3922 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.4572 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) 1.076 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(6,14) 2.0204 calculate D2E/DX2 analytically ! ! R14 R(6,15) 2.4571 calculate D2E/DX2 analytically ! ! R15 R(6,16) 2.3923 calculate D2E/DX2 analytically ! ! R16 R(7,14) 2.4571 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.3923 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) 1.0758 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) 113.8183 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8751 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 122.6631 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 82.2581 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 119.0087 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 85.544 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 87.0774 calculate D2E/DX2 analytically ! ! A8 A(4,1,9) 101.849 calculate D2E/DX2 analytically ! ! A9 A(4,1,10) 90.498 calculate D2E/DX2 analytically ! ! A10 A(4,1,11) 127.3259 calculate D2E/DX2 analytically ! ! A11 A(10,1,11) 43.5888 calculate D2E/DX2 analytically ! ! A12 A(1,4,5) 118.1913 calculate D2E/DX2 analytically ! ! A13 A(1,4,6) 120.501 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 118.1919 calculate D2E/DX2 analytically ! ! A15 A(4,6,7) 119.0087 calculate D2E/DX2 analytically ! ! A16 A(4,6,8) 118.8731 calculate D2E/DX2 analytically ! ! A17 A(4,6,14) 101.8512 calculate D2E/DX2 analytically ! ! A18 A(4,6,15) 127.328 calculate D2E/DX2 analytically ! ! A19 A(4,6,16) 90.5025 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 113.8192 calculate D2E/DX2 analytically ! ! A21 A(7,6,15) 87.0781 calculate D2E/DX2 analytically ! ! A22 A(7,6,16) 85.5401 calculate D2E/DX2 analytically ! ! A23 A(8,6,15) 82.2575 calculate D2E/DX2 analytically ! ! A24 A(8,6,16) 122.6643 calculate D2E/DX2 analytically ! ! A25 A(15,6,16) 43.5888 calculate D2E/DX2 analytically ! ! A26 A(1,9,12) 101.8494 calculate D2E/DX2 analytically ! ! A27 A(2,9,3) 43.5888 calculate D2E/DX2 analytically ! ! A28 A(2,9,10) 122.6669 calculate D2E/DX2 analytically ! ! A29 A(2,9,11) 85.5417 calculate D2E/DX2 analytically ! ! A30 A(2,9,12) 90.4984 calculate D2E/DX2 analytically ! ! A31 A(3,9,10) 82.2615 calculate D2E/DX2 analytically ! ! A32 A(3,9,11) 87.0761 calculate D2E/DX2 analytically ! ! A33 A(3,9,12) 127.326 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 113.819 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 118.8731 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 119.009 calculate D2E/DX2 analytically ! ! A37 A(9,12,13) 118.191 calculate D2E/DX2 analytically ! ! A38 A(9,12,14) 120.5011 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 118.1915 calculate D2E/DX2 analytically ! ! A40 A(6,14,12) 101.8506 calculate D2E/DX2 analytically ! ! A41 A(7,14,8) 43.5892 calculate D2E/DX2 analytically ! ! A42 A(7,14,12) 127.3276 calculate D2E/DX2 analytically ! ! A43 A(7,14,15) 87.0787 calculate D2E/DX2 analytically ! ! A44 A(7,14,16) 82.2599 calculate D2E/DX2 analytically ! ! A45 A(8,14,12) 90.5017 calculate D2E/DX2 analytically ! ! A46 A(8,14,15) 85.54 calculate D2E/DX2 analytically ! ! A47 A(8,14,16) 122.6671 calculate D2E/DX2 analytically ! ! A48 A(12,14,15) 119.0076 calculate D2E/DX2 analytically ! ! A49 A(12,14,16) 118.8724 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 113.8197 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.5017 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8071 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 18.0812 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 177.7724 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) -91.2286 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) 68.4626 calculate D2E/DX2 analytically ! ! D7 D(10,1,4,5) -67.0989 calculate D2E/DX2 analytically ! ! D8 D(10,1,4,6) 92.5923 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,5) -92.3756 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,6) 67.3156 calculate D2E/DX2 analytically ! ! D11 D(4,1,9,12) -54.9787 calculate D2E/DX2 analytically ! ! D12 D(1,4,6,7) -177.769 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,8) 35.8124 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,14) -68.4601 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,15) -67.3093 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,16) -92.5908 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,7) -18.078 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,8) -164.4965 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,14) 91.231 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,15) 92.3818 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,16) 67.1003 calculate D2E/DX2 analytically ! ! D22 D(4,6,14,12) 54.9725 calculate D2E/DX2 analytically ! ! D23 D(1,9,12,13) -91.2254 calculate D2E/DX2 analytically ! ! D24 D(1,9,12,14) 68.4637 calculate D2E/DX2 analytically ! ! D25 D(2,9,12,13) -67.0949 calculate D2E/DX2 analytically ! ! D26 D(2,9,12,14) 92.5943 calculate D2E/DX2 analytically ! ! D27 D(3,9,12,13) -92.3723 calculate D2E/DX2 analytically ! ! D28 D(3,9,12,14) 67.3169 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 164.5017 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -35.8092 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,13) 18.0829 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,14) 177.772 calculate D2E/DX2 analytically ! ! D33 D(9,12,14,6) -68.4607 calculate D2E/DX2 analytically ! ! D34 D(9,12,14,7) -67.3105 calculate D2E/DX2 analytically ! ! D35 D(9,12,14,8) -92.592 calculate D2E/DX2 analytically ! ! D36 D(9,12,14,15) -177.7697 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,16) 35.8138 calculate D2E/DX2 analytically ! ! D38 D(13,12,14,6) 91.2284 calculate D2E/DX2 analytically ! ! D39 D(13,12,14,7) 92.3786 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,8) 67.0971 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -18.0806 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -164.4972 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. 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 0.977196 -1.206046 0.256793 2 1 0 0.822927 -1.277872 1.317470 3 1 0 1.301058 -2.125622 -0.198457 4 6 0 1.412478 0.000164 -0.277677 5 1 0 1.804301 0.000184 -1.279639 6 6 0 0.976898 1.206292 0.256738 7 1 0 1.300489 2.125926 -0.198588 8 1 0 0.822704 1.278117 1.317424 9 6 0 -0.976889 -1.206279 -0.256795 10 1 0 -0.822659 -1.278042 -1.317482 11 1 0 -1.300503 -2.125936 0.198461 12 6 0 -1.412469 -0.000178 0.277678 13 1 0 -1.804246 -0.000254 1.279658 14 6 0 -0.977207 1.206048 -0.256740 15 1 0 -1.301044 2.125589 0.198596 16 1 0 -0.823072 1.277905 -1.317427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074241 0.000000 3 H 1.075992 1.801478 0.000000 4 C 1.389270 2.127308 2.130178 0.000000 5 H 2.121254 3.056386 2.437470 1.075850 0.000000 6 C 2.412338 2.705537 3.378451 1.389271 2.121261 7 H 3.378450 3.756639 4.251548 2.130179 2.437473 8 H 2.705526 2.555989 3.756615 2.127286 3.056367 9 C 2.020451 2.392232 2.457160 2.676755 3.199497 10 H 2.392280 3.106594 2.545738 2.776840 2.921680 11 H 2.457135 2.545653 2.631666 3.479551 4.042892 12 C 2.676762 2.776808 3.479575 2.879018 3.573912 13 H 3.199470 2.921605 4.042886 3.573878 4.423982 14 C 3.146682 3.447967 4.036572 2.676787 3.199565 15 H 4.036528 4.164934 5.000138 3.479579 4.042981 16 H 3.448064 4.022933 4.165095 2.776938 2.921830 6 7 8 9 10 6 C 0.000000 7 H 1.075992 0.000000 8 H 1.074239 1.801486 0.000000 9 C 3.146665 4.036512 3.448032 0.000000 10 H 3.447969 4.164934 4.022922 1.074241 0.000000 11 H 4.036545 5.000114 4.165053 1.075989 1.801483 12 C 2.676767 3.479553 2.776888 1.389270 2.127286 13 H 3.199513 4.042924 2.921733 2.121251 3.056369 14 C 2.020442 2.457124 2.392251 2.412327 2.705506 15 H 2.457134 2.631678 2.545641 3.378432 3.756601 16 H 2.392283 2.545673 3.106609 2.705507 2.555947 11 12 13 14 15 11 H 0.000000 12 C 2.130178 0.000000 13 H 2.437472 1.075850 0.000000 14 C 3.378438 1.389258 2.121244 0.000000 15 H 4.251525 2.130154 2.437440 1.075991 0.000000 16 H 3.756593 2.127262 3.056345 1.074234 1.801486 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 0.977190 -1.206051 0.256793 2 1 0 0.822921 -1.277876 1.317470 3 1 0 1.301048 -2.125628 -0.198457 4 6 0 1.412478 0.000157 -0.277677 5 1 0 1.804301 0.000175 -1.279639 6 6 0 0.976904 1.206287 0.256738 7 1 0 1.300499 2.125920 -0.198588 8 1 0 0.822710 1.278113 1.317424 9 6 0 -0.976895 -1.206274 -0.256795 10 1 0 -0.822665 -1.278038 -1.317482 11 1 0 -1.300513 -2.125930 0.198461 12 6 0 -1.412469 -0.000171 0.277678 13 1 0 -1.804246 -0.000245 1.279658 14 6 0 -0.977201 1.206053 -0.256740 15 1 0 -1.301034 2.125595 0.198596 16 1 0 -0.823066 1.277909 -1.317427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907277 4.0337488 2.4716860 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7604072460 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19757991. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554468174 A.U. after 13 cycles Convg = 0.3914D-08 -V/T = 2.0088 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.03D+02 7.11D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.34D+01 7.78D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.86D-02 7.33D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-04 2.36D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.16D-08 8.00D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.85D-11 1.05D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D-14 2.28D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 65.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18064 -10.18064 -10.18062 -10.18062 -10.16428 Alpha occ. eigenvalues -- -10.16427 -0.80947 -0.75412 -0.69866 -0.63358 Alpha occ. eigenvalues -- -0.55681 -0.54559 -0.47459 -0.45426 -0.43562 Alpha occ. eigenvalues -- -0.40537 -0.37428 -0.36276 -0.35923 -0.35146 Alpha occ. eigenvalues -- -0.33795 -0.25144 -0.19863 Alpha virt. eigenvalues -- 0.00315 0.05040 0.11105 0.11487 0.13350 Alpha virt. eigenvalues -- 0.14414 0.15286 0.15850 0.19326 0.19532 Alpha virt. eigenvalues -- 0.20365 0.20557 0.22948 0.31507 0.32009 Alpha virt. eigenvalues -- 0.36211 0.36529 0.50414 0.50718 0.51346 Alpha virt. eigenvalues -- 0.52544 0.57458 0.57527 0.60769 0.63212 Alpha virt. eigenvalues -- 0.63415 0.65707 0.67288 0.73333 0.75329 Alpha virt. eigenvalues -- 0.80034 0.81749 0.82565 0.85338 0.87110 Alpha virt. eigenvalues -- 0.87620 0.88490 0.91304 0.95032 0.95385 Alpha virt. eigenvalues -- 0.96034 0.97170 0.99105 1.07668 1.17181 Alpha virt. eigenvalues -- 1.18931 1.22739 1.23588 1.38002 1.39787 Alpha virt. eigenvalues -- 1.41912 1.54302 1.56240 1.56327 1.73332 Alpha virt. eigenvalues -- 1.74434 1.74775 1.79716 1.81800 1.90162 Alpha virt. eigenvalues -- 1.99386 2.02592 2.04832 2.07415 2.08754 Alpha virt. eigenvalues -- 2.10250 2.24496 2.27063 2.27315 2.27764 Alpha virt. eigenvalues -- 2.30198 2.30998 2.33057 2.50893 2.54262 Alpha virt. eigenvalues -- 2.60300 2.60514 2.77896 2.81349 2.86799 Alpha virt. eigenvalues -- 2.89755 4.17401 4.27041 4.28239 4.41852 Alpha virt. eigenvalues -- 4.42269 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088279 0.377040 0.362201 0.566682 -0.054912 -0.046238 2 H 0.377040 0.571798 -0.042442 -0.033453 0.005998 -0.009275 3 H 0.362201 -0.042442 0.574622 -0.028270 -0.007556 0.005825 4 C 0.566682 -0.033453 -0.028270 4.786328 0.379946 0.566682 5 H -0.054912 0.005998 -0.007556 0.379946 0.617821 -0.054912 6 C -0.046238 -0.009275 0.005825 0.566682 -0.054912 5.088277 7 H 0.005825 -0.000096 -0.000231 -0.028271 -0.007556 0.362202 8 H -0.009276 0.005322 -0.000096 -0.033453 0.005998 0.377041 9 C 0.137349 -0.020633 -0.008702 -0.038323 -0.001123 -0.023395 10 H -0.020630 0.002259 -0.002026 -0.006980 0.001551 -0.000205 11 H -0.008704 -0.002027 -0.000773 0.001938 -0.000045 0.000595 12 C -0.038323 -0.006981 0.001938 -0.052448 -0.000374 -0.038325 13 H -0.001123 0.001551 -0.000045 -0.000374 0.000027 -0.001122 14 C -0.023394 -0.000205 0.000595 -0.038322 -0.001122 0.137353 15 H 0.000595 -0.000044 -0.000002 0.001938 -0.000045 -0.008704 16 H -0.000205 0.000080 -0.000044 -0.006980 0.001551 -0.020629 7 8 9 10 11 12 1 C 0.005825 -0.009276 0.137349 -0.020630 -0.008704 -0.038323 2 H -0.000096 0.005322 -0.020633 0.002259 -0.002027 -0.006981 3 H -0.000231 -0.000096 -0.008702 -0.002026 -0.000773 0.001938 4 C -0.028271 -0.033453 -0.038323 -0.006980 0.001938 -0.052448 5 H -0.007556 0.005998 -0.001123 0.001551 -0.000045 -0.000374 6 C 0.362202 0.377041 -0.023395 -0.000205 0.000595 -0.038325 7 H 0.574623 -0.042441 0.000595 -0.000044 -0.000002 0.001938 8 H -0.042441 0.571797 -0.000205 0.000080 -0.000044 -0.006981 9 C 0.000595 -0.000205 5.088285 0.377039 0.362202 0.566684 10 H -0.000044 0.000080 0.377039 0.571799 -0.042441 -0.033454 11 H -0.000002 -0.000044 0.362202 -0.042441 0.574622 -0.028270 12 C 0.001938 -0.006981 0.566684 -0.033454 -0.028270 4.786330 13 H -0.000045 0.001551 -0.054913 0.005998 -0.007556 0.379947 14 C -0.008703 -0.020631 -0.046240 -0.009276 0.005825 0.566686 15 H -0.000773 -0.002027 0.005825 -0.000096 -0.000231 -0.028271 16 H -0.002027 0.002259 -0.009277 0.005323 -0.000096 -0.033454 13 14 15 16 1 C -0.001123 -0.023394 0.000595 -0.000205 2 H 0.001551 -0.000205 -0.000044 0.000080 3 H -0.000045 0.000595 -0.000002 -0.000044 4 C -0.000374 -0.038322 0.001938 -0.006980 5 H 0.000027 -0.001122 -0.000045 0.001551 6 C -0.001122 0.137353 -0.008704 -0.020629 7 H -0.000045 -0.008703 -0.000773 -0.002027 8 H 0.001551 -0.020631 -0.002027 0.002259 9 C -0.054913 -0.046240 0.005825 -0.009277 10 H 0.005998 -0.009276 -0.000096 0.005323 11 H -0.007556 0.005825 -0.000231 -0.000096 12 C 0.379947 0.566686 -0.028271 -0.033454 13 H 0.617826 -0.054914 -0.007557 0.005999 14 C -0.054914 5.088271 0.362203 0.377040 15 H -0.007557 0.362203 0.574624 -0.042441 16 H 0.005999 0.377040 -0.042441 0.571796 Mulliken atomic charges: 1 1 C -0.335167 2 H 0.151106 3 H 0.145007 4 C -0.036642 5 H 0.114753 6 C -0.335169 7 H 0.145008 8 H 0.151106 9 C -0.335168 10 H 0.151103 11 H 0.145008 12 C -0.036641 13 H 0.114750 14 C -0.335167 15 H 0.145007 16 H 0.151106 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039053 4 C 0.078111 6 C -0.039055 9 C -0.039056 12 C 0.078108 14 C -0.039055 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.104959 2 H -0.022432 3 H 0.001589 4 C -0.176716 5 H 0.008496 6 C 0.104950 7 H 0.001588 8 H -0.022432 9 C 0.104954 10 H -0.022434 11 H 0.001589 12 C -0.176723 13 H 0.008494 14 C 0.104964 15 H 0.001585 16 H -0.022431 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.084115 2 H 0.000000 3 H 0.000000 4 C -0.168219 5 H 0.000000 6 C 0.084107 7 H 0.000000 8 H 0.000000 9 C 0.084109 10 H 0.000000 11 H 0.000000 12 C -0.168229 13 H 0.000000 14 C 0.084118 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 567.5834 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= -42.2006 YY= -35.4641 ZZ= -36.1375 XY= -0.0009 XZ= -1.7059 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2666 YY= 2.4700 ZZ= 1.7966 XY= -0.0009 XZ= -1.7059 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -0.0004 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0002 XXZ= -0.0004 XZZ= -0.0002 YZZ= 0.0002 YYZ= 0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7100 YYYY= -312.4200 ZZZZ= -90.7551 XXXY= -0.0058 XXXZ= -10.3630 YYYX= -0.0017 YYYZ= -0.0015 ZZZX= -1.5165 ZZZY= -0.0003 XXYY= -110.9285 XXZZ= -72.9732 YYZZ= -69.1448 XXYZ= -0.0003 YYXZ= -3.5257 ZZXY= -0.0002 N-N= 2.317604072460D+02 E-N=-1.005916199238D+03 KE= 2.325128126116D+02 Exact polarizability: 70.005 -0.001 75.263 -5.138 -0.001 52.276 Approx polarizability: 123.978 0.000 120.967 -11.611 -0.001 77.542 Calling FoFJK, ICntrl= 100127 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 -0.005834070 -0.002151244 -0.004190340 2 1 -0.000699464 -0.001042487 0.009242715 3 1 0.003740522 -0.008018557 -0.002747482 4 6 0.009029133 0.000001132 0.004143460 5 1 0.002581884 0.000000054 -0.009831361 6 6 -0.005833919 0.002148709 -0.004191147 7 1 0.003740303 0.008019118 -0.002746304 8 1 -0.000702779 0.001045317 0.009243665 9 6 0.005831619 -0.002147651 0.004187338 10 1 0.000702532 -0.001044695 -0.009242610 11 1 -0.003739869 -0.008021142 0.002747497 12 6 -0.009031249 -0.000012824 -0.004135218 13 1 -0.002582483 -0.000000863 0.009831816 14 6 0.005833727 0.002157751 0.004189720 15 1 -0.003740770 0.008020235 0.002745891 16 1 0.000704882 0.001047145 -0.009247641 ------------------------------------------------------------------- Cartesian Forces: Max 0.009831816 RMS 0.005244869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012665097 RMS 0.003466443 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 --- -0.01879 0.00441 0.00598 0.00601 0.00682 Eigenvalues --- 0.01413 0.01467 0.01659 0.01742 0.01866 Eigenvalues --- 0.02006 0.02194 0.02230 0.02262 0.02427 Eigenvalues --- 0.04111 0.05684 0.06678 0.07346 0.07744 Eigenvalues --- 0.08721 0.08822 0.09133 0.09298 0.11267 Eigenvalues --- 0.11504 0.11997 0.13907 0.28115 0.28271 Eigenvalues --- 0.30286 0.31163 0.31406 0.32052 0.32926 Eigenvalues --- 0.35683 0.37422 0.37708 0.38084 0.42274 Eigenvalues --- 0.49326 0.52017 Eigenvectors required to have negative eigenvalues: R4 R13 R8 R14 R6 1 0.35928 -0.35927 0.22682 -0.22682 0.22681 R16 R5 R15 R17 R7 1 -0.22681 0.13748 -0.13748 -0.13747 0.13747 RFO step: Lambda0=1.114067519D-11 Lambda=-4.42365011D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01404977 RMS(Int)= 0.00039167 Iteration 2 RMS(Cart)= 0.00022364 RMS(Int)= 0.00021714 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00021714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00792 0.00000 0.02474 0.02475 2.05477 R2 2.03333 0.00667 0.00000 0.02390 0.02397 2.05730 R3 2.62534 0.01265 0.00000 0.02799 0.02799 2.65333 R4 3.81810 -0.00205 0.00000 -0.04115 -0.04132 3.77678 R5 4.52075 0.00097 0.00000 -0.00401 -0.00394 4.51681 R6 4.64331 0.00272 0.00000 0.01593 0.01590 4.65921 R7 4.52066 0.00097 0.00000 -0.00393 -0.00387 4.51680 R8 4.64336 0.00272 0.00000 0.01590 0.01587 4.65923 R9 2.03306 0.01011 0.00000 0.02602 0.02602 2.05908 R10 2.62534 0.01265 0.00000 0.02799 0.02799 2.65333 R11 2.03333 0.00667 0.00000 0.02390 0.02397 2.05730 R12 2.03002 0.00792 0.00000 0.02475 0.02476 2.05477 R13 3.81808 -0.00205 0.00000 -0.04113 -0.04130 3.77678 R14 4.64331 0.00272 0.00000 0.01593 0.01590 4.65921 R15 4.52076 0.00097 0.00000 -0.00402 -0.00395 4.51681 R16 4.64329 0.00272 0.00000 0.01595 0.01592 4.65921 R17 4.52070 0.00097 0.00000 -0.00398 -0.00391 4.51679 R18 2.03002 0.00792 0.00000 0.02474 0.02475 2.05477 R19 2.03333 0.00667 0.00000 0.02390 0.02397 2.05730 R20 2.62534 0.01265 0.00000 0.02799 0.02799 2.65333 R21 2.03306 0.01011 0.00000 0.02602 0.02602 2.05908 R22 2.62532 0.01267 0.00000 0.02802 0.02802 2.65333 R23 2.03333 0.00667 0.00000 0.02390 0.02397 2.05730 R24 2.03001 0.00793 0.00000 0.02476 0.02477 2.05477 A1 1.98650 -0.00098 0.00000 -0.01522 -0.01576 1.97074 A2 2.07476 -0.00018 0.00000 -0.00963 -0.01007 2.06469 A3 2.14088 0.00100 0.00000 0.01660 0.01652 2.15740 A4 1.43567 -0.00102 0.00000 0.00945 0.00957 1.44524 A5 2.07709 0.00102 0.00000 -0.00599 -0.00656 2.07053 A6 1.49302 -0.00021 0.00000 0.01847 0.01849 1.51152 A7 1.51979 -0.00122 0.00000 0.01839 0.01831 1.53809 A8 1.77760 0.00063 0.00000 0.01943 0.01946 1.79706 A9 1.57949 -0.00021 0.00000 0.01902 0.01912 1.59861 A10 2.22226 0.00190 0.00000 0.02124 0.02113 2.24339 A11 0.76077 0.00228 0.00000 0.00443 0.00421 0.76498 A12 2.06283 -0.00005 0.00000 -0.00566 -0.00595 2.05688 A13 2.10314 -0.00007 0.00000 -0.00405 -0.00461 2.09853 A14 2.06284 -0.00006 0.00000 -0.00567 -0.00596 2.05688 A15 2.07709 0.00102 0.00000 -0.00600 -0.00656 2.07053 A16 2.07473 -0.00018 0.00000 -0.00960 -0.01004 2.06469 A17 1.77764 0.00063 0.00000 0.01940 0.01943 1.79707 A18 2.22229 0.00190 0.00000 0.02121 0.02110 2.24340 A19 1.57957 -0.00021 0.00000 0.01897 0.01907 1.59864 A20 1.98652 -0.00099 0.00000 -0.01523 -0.01577 1.97075 A21 1.51980 -0.00122 0.00000 0.01839 0.01830 1.53810 A22 1.49296 -0.00021 0.00000 0.01852 0.01853 1.51149 A23 1.43566 -0.00102 0.00000 0.00944 0.00956 1.44522 A24 2.14090 0.00100 0.00000 0.01658 0.01650 2.15739 A25 0.76077 0.00228 0.00000 0.00443 0.00421 0.76498 A26 1.77761 0.00063 0.00000 0.01942 0.01945 1.79706 A27 0.76077 0.00228 0.00000 0.00443 0.00421 0.76498 A28 2.14094 0.00100 0.00000 0.01655 0.01647 2.15741 A29 1.49298 -0.00021 0.00000 0.01850 0.01852 1.51150 A30 1.57950 -0.00021 0.00000 0.01901 0.01911 1.59860 A31 1.43573 -0.00102 0.00000 0.00940 0.00952 1.44525 A32 1.51976 -0.00122 0.00000 0.01840 0.01832 1.53808 A33 2.22226 0.00190 0.00000 0.02123 0.02112 2.24338 A34 1.98652 -0.00098 0.00000 -0.01523 -0.01577 1.97075 A35 2.07473 -0.00018 0.00000 -0.00960 -0.01004 2.06469 A36 2.07710 0.00102 0.00000 -0.00600 -0.00656 2.07054 A37 2.06282 -0.00005 0.00000 -0.00566 -0.00595 2.05687 A38 2.10314 -0.00007 0.00000 -0.00405 -0.00461 2.09853 A39 2.06283 -0.00005 0.00000 -0.00567 -0.00596 2.05687 A40 1.77763 0.00063 0.00000 0.01941 0.01944 1.79707 A41 0.76078 0.00228 0.00000 0.00442 0.00420 0.76498 A42 2.22229 0.00190 0.00000 0.02122 0.02111 2.24339 A43 1.51981 -0.00122 0.00000 0.01838 0.01829 1.53810 A44 1.43571 -0.00102 0.00000 0.00941 0.00953 1.44523 A45 1.57955 -0.00021 0.00000 0.01898 0.01908 1.59863 A46 1.49295 -0.00021 0.00000 0.01852 0.01853 1.51149 A47 2.14094 0.00100 0.00000 0.01654 0.01646 2.15741 A48 2.07707 0.00102 0.00000 -0.00598 -0.00654 2.07053 A49 2.07471 -0.00018 0.00000 -0.00959 -0.01003 2.06468 A50 1.98653 -0.00099 0.00000 -0.01524 -0.01578 1.97074 D1 2.87110 0.00009 0.00000 -0.00910 -0.00888 2.86221 D2 -0.62495 -0.00047 0.00000 -0.05858 -0.05833 -0.68328 D3 0.31558 0.00068 0.00000 0.05240 0.05224 0.36782 D4 3.10271 0.00012 0.00000 0.00293 0.00280 3.10551 D5 -1.59224 -0.00064 0.00000 0.01320 0.01313 -1.57911 D6 1.19490 -0.00120 0.00000 -0.03627 -0.03632 1.15858 D7 -1.17110 0.00108 0.00000 0.02047 0.02048 -1.15061 D8 1.61604 0.00052 0.00000 -0.02901 -0.02896 1.58708 D9 -1.61226 -0.00015 0.00000 0.01172 0.01167 -1.60059 D10 1.17488 -0.00072 0.00000 -0.03775 -0.03778 1.13710 D11 -0.95956 0.00043 0.00000 0.01124 0.01147 -0.94808 D12 -3.10266 -0.00012 0.00000 -0.00296 -0.00283 -3.10549 D13 0.62504 0.00047 0.00000 0.05851 0.05826 0.68331 D14 -1.19485 0.00120 0.00000 0.03625 0.03630 -1.15856 D15 -1.17477 0.00072 0.00000 0.03769 0.03772 -1.13705 D16 -1.61601 -0.00052 0.00000 0.02899 0.02895 -1.58707 D17 -0.31552 -0.00068 0.00000 -0.05244 -0.05228 -0.36780 D18 -2.87101 -0.00009 0.00000 0.00904 0.00882 -2.86219 D19 1.59228 0.00064 0.00000 -0.01322 -0.01315 1.57913 D20 1.61237 0.00015 0.00000 -0.01179 -0.01173 1.60064 D21 1.17112 -0.00109 0.00000 -0.02048 -0.02050 1.15062 D22 0.95945 -0.00043 0.00000 -0.01118 -0.01141 0.94804 D23 -1.59218 -0.00064 0.00000 0.01317 0.01310 -1.57909 D24 1.19492 -0.00120 0.00000 -0.03629 -0.03633 1.15859 D25 -1.17103 0.00108 0.00000 0.02042 0.02044 -1.15059 D26 1.61608 0.00052 0.00000 -0.02903 -0.02899 1.58709 D27 -1.61220 -0.00015 0.00000 0.01169 0.01164 -1.60057 D28 1.17490 -0.00072 0.00000 -0.03776 -0.03779 1.13711 D29 2.87110 0.00009 0.00000 -0.00909 -0.00887 2.86223 D30 -0.62499 -0.00047 0.00000 -0.05854 -0.05830 -0.68328 D31 0.31561 0.00068 0.00000 0.05238 0.05222 0.36783 D32 3.10271 0.00012 0.00000 0.00293 0.00280 3.10550 D33 -1.19486 0.00120 0.00000 0.03625 0.03630 -1.15857 D34 -1.17479 0.00072 0.00000 0.03770 0.03773 -1.13706 D35 -1.61603 -0.00052 0.00000 0.02900 0.02896 -1.58708 D36 -3.10267 -0.00012 0.00000 -0.00295 -0.00282 -3.10549 D37 0.62507 0.00047 0.00000 0.05849 0.05824 0.68331 D38 1.59224 0.00064 0.00000 -0.01320 -0.01313 1.57911 D39 1.61231 0.00015 0.00000 -0.01175 -0.01170 1.60061 D40 1.17107 -0.00109 0.00000 -0.02045 -0.02047 1.15060 D41 -0.31557 -0.00068 0.00000 -0.05241 -0.05225 -0.36782 D42 -2.87102 -0.00010 0.00000 0.00904 0.00882 -2.86220 Item Value Threshold Converged? Maximum Force 0.012665 0.000450 NO RMS Force 0.003466 0.000300 NO Maximum Displacement 0.037303 0.001800 NO RMS Displacement 0.013946 0.001200 NO Predicted change in Energy=-2.359613D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967556 -1.217298 0.250418 2 1 0 0.827750 -1.294336 1.325978 3 1 0 1.316498 -2.145340 -0.199236 4 6 0 1.428869 0.000174 -0.275320 5 1 0 1.818316 0.000214 -1.292965 6 6 0 0.967256 1.217541 0.250399 7 1 0 1.315954 2.145660 -0.199287 8 1 0 0.827453 1.294569 1.325959 9 6 0 -0.967257 -1.217538 -0.250422 10 1 0 -0.827443 -1.294536 -1.325983 11 1 0 -1.315958 -2.145670 0.199234 12 6 0 -1.428872 -0.000184 0.275324 13 1 0 -1.818297 -0.000245 1.292977 14 6 0 -0.967568 1.217298 -0.250397 15 1 0 -1.316498 2.145329 0.199291 16 1 0 -0.827797 1.294360 -1.325958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087340 0.000000 3 H 1.088674 1.813660 0.000000 4 C 1.404083 2.145053 2.149801 0.000000 5 H 2.141999 3.084792 2.459973 1.089619 0.000000 6 C 2.434839 2.736029 3.410735 1.404083 2.141999 7 H 3.410734 3.794515 4.291000 2.149800 2.459967 8 H 2.736036 2.588905 3.794517 2.145053 3.084789 9 C 1.998586 2.390186 2.465558 2.687911 3.213913 10 H 2.390194 3.126110 2.567082 2.805550 2.945761 11 H 2.465548 2.567061 2.662443 3.516237 4.081072 12 C 2.687909 2.805538 3.516242 2.910308 3.606072 13 H 3.213895 2.945730 4.081063 3.606056 4.462292 14 C 3.150045 3.466472 4.065331 2.687922 3.213937 15 H 4.065314 4.206960 5.049885 3.516246 4.081103 16 H 3.466510 4.058935 4.207023 2.805584 2.945814 6 7 8 9 10 6 C 0.000000 7 H 1.088674 0.000000 8 H 1.087340 1.813660 0.000000 9 C 3.150044 4.065313 3.466504 0.000000 10 H 3.466476 4.206963 4.058934 1.087340 0.000000 11 H 4.065326 5.049880 4.207013 1.088674 1.813660 12 C 2.687919 3.516244 2.805570 1.404082 2.145052 13 H 3.213920 4.081089 2.945781 2.141997 3.084791 14 C 1.998585 2.465550 2.390182 2.434837 2.736025 15 H 2.465550 2.662455 2.567041 3.410731 3.794510 16 H 2.390193 2.567054 3.126103 2.736030 2.588897 11 12 13 14 15 11 H 0.000000 12 C 2.149802 0.000000 13 H 2.459972 1.089619 0.000000 14 C 3.410733 1.404083 2.141998 0.000000 15 H 4.290999 2.149799 2.459967 1.088674 0.000000 16 H 3.794512 2.145050 3.084788 1.087340 1.813660 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 0.966073 -1.217405 0.255579 2 1 0 0.820520 -1.294426 1.330376 3 1 0 1.317306 -2.145486 -0.192207 4 6 0 1.430321 0.000015 -0.267691 5 1 0 1.825193 0.000011 -1.283243 6 6 0 0.966044 1.217434 0.255556 7 1 0 1.317240 2.145514 -0.192262 8 1 0 0.820512 1.294479 1.330355 9 6 0 -0.966040 -1.217430 -0.255581 10 1 0 -0.820496 -1.294444 -1.330380 11 1 0 -1.317239 -2.145522 0.192209 12 6 0 -1.430318 -0.000024 0.267694 13 1 0 -1.825169 -0.000041 1.283254 14 6 0 -0.966080 1.217407 -0.255558 15 1 0 -1.317302 2.145476 0.192261 16 1 0 -0.820563 1.294452 -1.330358 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5166467 4.0180078 2.4439041 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1915422953 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556885700 A.U. after 11 cycles Convg = 0.4214D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.16D+02 8.14D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.74D+01 9.08D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.36D-02 7.43D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.54D-04 2.30D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 9.34D-08 7.48D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.47D-11 1.04D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.33D-14 2.13D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 67.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001444035 -0.000239644 -0.000845997 2 1 0.000147855 -0.000069558 0.000495661 3 1 0.000336541 -0.000416728 -0.000117214 4 6 0.001920586 0.000000456 0.001129383 5 1 -0.000226964 -0.000000193 -0.000634196 6 6 -0.001444837 0.000239442 -0.000845705 7 1 0.000337004 0.000416877 -0.000116797 8 1 0.000147637 0.000069575 0.000495673 9 6 0.001444132 -0.000239817 0.000846016 10 1 -0.000147522 -0.000069683 -0.000495642 11 1 -0.000336834 -0.000416901 0.000117066 12 6 -0.001920169 -0.000000550 -0.001128889 13 1 0.000226476 -0.000000021 0.000633983 14 6 0.001443974 0.000240200 0.000845667 15 1 -0.000336760 0.000416878 0.000116832 16 1 -0.000147084 0.000069665 -0.000495842 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920586 RMS 0.000715316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000816553 RMS 0.000226774 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.01980 0.00390 0.00591 0.00602 0.00657 Eigenvalues --- 0.01417 0.01493 0.01724 0.01736 0.01863 Eigenvalues --- 0.02036 0.02273 0.02314 0.02334 0.02515 Eigenvalues --- 0.04045 0.05752 0.06416 0.07231 0.07579 Eigenvalues --- 0.08636 0.08792 0.09109 0.09308 0.10977 Eigenvalues --- 0.11071 0.11625 0.13713 0.25883 0.26030 Eigenvalues --- 0.27998 0.28865 0.28994 0.29821 0.30573 Eigenvalues --- 0.33091 0.34364 0.34811 0.35183 0.39444 Eigenvalues --- 0.45694 0.47951 Eigenvectors required to have negative eigenvalues: R4 R13 R8 R16 R14 1 -0.36185 0.36185 -0.23068 0.23068 0.23068 R6 R5 R15 R7 R17 1 -0.23068 -0.13660 0.13660 -0.13660 0.13659 RFO step: Lambda0=4.860695180D-14 Lambda=-1.89655727D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00635177 RMS(Int)= 0.00011319 Iteration 2 RMS(Cart)= 0.00007280 RMS(Int)= 0.00007511 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05477 0.00042 0.00000 0.00229 0.00228 2.05705 R2 2.05730 0.00040 0.00000 0.00223 0.00222 2.05952 R3 2.65333 0.00082 0.00000 0.00618 0.00618 2.65952 R4 3.77678 -0.00031 0.00000 -0.05727 -0.05729 3.71949 R5 4.51681 0.00002 0.00000 -0.03056 -0.03055 4.48626 R6 4.65921 0.00011 0.00000 -0.03729 -0.03728 4.62193 R7 4.51680 0.00002 0.00000 -0.03054 -0.03053 4.48626 R8 4.65923 0.00011 0.00000 -0.03730 -0.03730 4.62193 R9 2.05908 0.00051 0.00000 0.00168 0.00168 2.06076 R10 2.65333 0.00082 0.00000 0.00618 0.00618 2.65952 R11 2.05730 0.00040 0.00000 0.00223 0.00222 2.05952 R12 2.05477 0.00042 0.00000 0.00229 0.00228 2.05705 R13 3.77678 -0.00031 0.00000 -0.05727 -0.05729 3.71949 R14 4.65921 0.00011 0.00000 -0.03729 -0.03729 4.62193 R15 4.51681 0.00002 0.00000 -0.03056 -0.03055 4.48626 R16 4.65921 0.00011 0.00000 -0.03729 -0.03729 4.62193 R17 4.51679 0.00002 0.00000 -0.03054 -0.03053 4.48626 R18 2.05477 0.00042 0.00000 0.00229 0.00228 2.05705 R19 2.05730 0.00040 0.00000 0.00223 0.00222 2.05952 R20 2.65333 0.00082 0.00000 0.00619 0.00619 2.65952 R21 2.05908 0.00051 0.00000 0.00168 0.00168 2.06076 R22 2.65333 0.00082 0.00000 0.00619 0.00619 2.65952 R23 2.05730 0.00040 0.00000 0.00223 0.00222 2.05952 R24 2.05477 0.00042 0.00000 0.00229 0.00228 2.05705 A1 1.97074 -0.00008 0.00000 -0.00702 -0.00721 1.96354 A2 2.06469 -0.00007 0.00000 -0.00556 -0.00576 2.05893 A3 2.15740 0.00013 0.00000 0.01393 0.01392 2.17132 A4 1.44524 0.00000 0.00000 0.00667 0.00667 1.45191 A5 2.07053 0.00002 0.00000 -0.00636 -0.00648 2.06405 A6 1.51152 0.00004 0.00000 0.00353 0.00353 1.51504 A7 1.53809 0.00002 0.00000 0.00659 0.00658 1.54467 A8 1.79706 0.00009 0.00000 0.01144 0.01146 1.80852 A9 1.59861 0.00006 0.00000 0.01148 0.01153 1.61014 A10 2.24339 0.00016 0.00000 0.01489 0.01492 2.25831 A11 0.76498 0.00013 0.00000 0.00502 0.00499 0.76997 A12 2.05688 -0.00005 0.00000 -0.00349 -0.00363 2.05325 A13 2.09853 0.00002 0.00000 -0.00473 -0.00496 2.09356 A14 2.05688 -0.00005 0.00000 -0.00349 -0.00363 2.05325 A15 2.07053 0.00002 0.00000 -0.00635 -0.00648 2.06405 A16 2.06469 -0.00007 0.00000 -0.00556 -0.00576 2.05893 A17 1.79707 0.00009 0.00000 0.01143 0.01145 1.80852 A18 2.24340 0.00016 0.00000 0.01488 0.01491 2.25831 A19 1.59864 0.00006 0.00000 0.01145 0.01150 1.61014 A20 1.97075 -0.00008 0.00000 -0.00702 -0.00721 1.96354 A21 1.53810 0.00002 0.00000 0.00658 0.00657 1.54467 A22 1.51149 0.00004 0.00000 0.00356 0.00355 1.51504 A23 1.44522 0.00000 0.00000 0.00669 0.00669 1.45191 A24 2.15739 0.00013 0.00000 0.01394 0.01393 2.17132 A25 0.76498 0.00013 0.00000 0.00502 0.00499 0.76997 A26 1.79706 0.00009 0.00000 0.01144 0.01146 1.80852 A27 0.76498 0.00013 0.00000 0.00502 0.00499 0.76997 A28 2.15741 0.00013 0.00000 0.01392 0.01391 2.17132 A29 1.51150 0.00004 0.00000 0.00354 0.00354 1.51504 A30 1.59860 0.00006 0.00000 0.01148 0.01153 1.61013 A31 1.44525 0.00000 0.00000 0.00666 0.00666 1.45191 A32 1.53808 0.00002 0.00000 0.00660 0.00659 1.54467 A33 2.24338 0.00016 0.00000 0.01490 0.01493 2.25831 A34 1.97075 -0.00008 0.00000 -0.00702 -0.00721 1.96354 A35 2.06469 -0.00007 0.00000 -0.00556 -0.00576 2.05893 A36 2.07054 0.00002 0.00000 -0.00636 -0.00649 2.06405 A37 2.05687 -0.00005 0.00000 -0.00349 -0.00362 2.05325 A38 2.09853 0.00002 0.00000 -0.00473 -0.00496 2.09356 A39 2.05687 -0.00005 0.00000 -0.00349 -0.00362 2.05325 A40 1.79707 0.00009 0.00000 0.01143 0.01145 1.80852 A41 0.76498 0.00013 0.00000 0.00502 0.00499 0.76997 A42 2.24339 0.00016 0.00000 0.01489 0.01492 2.25831 A43 1.53810 0.00002 0.00000 0.00658 0.00657 1.54467 A44 1.44523 0.00000 0.00000 0.00668 0.00668 1.45191 A45 1.59863 0.00006 0.00000 0.01145 0.01150 1.61014 A46 1.51149 0.00004 0.00000 0.00356 0.00356 1.51504 A47 2.15741 0.00013 0.00000 0.01392 0.01391 2.17132 A48 2.07053 0.00002 0.00000 -0.00635 -0.00648 2.06405 A49 2.06468 -0.00007 0.00000 -0.00556 -0.00575 2.05893 A50 1.97074 -0.00008 0.00000 -0.00702 -0.00721 1.96354 D1 2.86221 -0.00003 0.00000 -0.00646 -0.00641 2.85580 D2 -0.68328 -0.00025 0.00000 -0.03902 -0.03895 -0.72223 D3 0.36782 0.00022 0.00000 0.02668 0.02663 0.39445 D4 3.10551 -0.00001 0.00000 -0.00588 -0.00590 3.09960 D5 -1.57911 0.00004 0.00000 0.01208 0.01208 -1.56703 D6 1.15858 -0.00018 0.00000 -0.02048 -0.02045 1.13813 D7 -1.15061 0.00014 0.00000 0.01640 0.01643 -1.13418 D8 1.58708 -0.00008 0.00000 -0.01616 -0.01610 1.57098 D9 -1.60059 0.00003 0.00000 0.00943 0.00938 -1.59121 D10 1.13710 -0.00019 0.00000 -0.02313 -0.02315 1.11395 D11 -0.94808 0.00010 0.00000 0.00499 0.00502 -0.94307 D12 -3.10549 0.00001 0.00000 0.00586 0.00588 -3.09960 D13 0.68331 0.00025 0.00000 0.03900 0.03892 0.72223 D14 -1.15856 0.00018 0.00000 0.02046 0.02043 -1.13813 D15 -1.13705 0.00019 0.00000 0.02309 0.02311 -1.11394 D16 -1.58707 0.00008 0.00000 0.01615 0.01609 -1.57098 D17 -0.36780 -0.00022 0.00000 -0.02671 -0.02665 -0.39444 D18 -2.86219 0.00003 0.00000 0.00643 0.00639 -2.85580 D19 1.57913 -0.00004 0.00000 -0.01210 -0.01210 1.56703 D20 1.60064 -0.00003 0.00000 -0.00947 -0.00943 1.59121 D21 1.15062 -0.00014 0.00000 -0.01641 -0.01644 1.13418 D22 0.94804 -0.00010 0.00000 -0.00494 -0.00497 0.94306 D23 -1.57909 0.00004 0.00000 0.01206 0.01206 -1.56703 D24 1.15859 -0.00018 0.00000 -0.02049 -0.02046 1.13813 D25 -1.15059 0.00014 0.00000 0.01637 0.01641 -1.13418 D26 1.58709 -0.00008 0.00000 -0.01618 -0.01611 1.57098 D27 -1.60057 0.00003 0.00000 0.00940 0.00936 -1.59121 D28 1.13711 -0.00019 0.00000 -0.02314 -0.02316 1.11395 D29 2.86223 -0.00003 0.00000 -0.00647 -0.00643 2.85580 D30 -0.68328 -0.00025 0.00000 -0.03902 -0.03894 -0.72223 D31 0.36783 0.00022 0.00000 0.02667 0.02662 0.39445 D32 3.10550 -0.00001 0.00000 -0.00587 -0.00590 3.09960 D33 -1.15857 0.00018 0.00000 0.02047 0.02044 -1.13813 D34 -1.13706 0.00019 0.00000 0.02310 0.02312 -1.11395 D35 -1.58708 0.00008 0.00000 0.01617 0.01610 -1.57098 D36 -3.10549 0.00001 0.00000 0.00586 0.00589 -3.09960 D37 0.68331 0.00025 0.00000 0.03899 0.03892 0.72223 D38 1.57911 -0.00004 0.00000 -0.01208 -0.01208 1.56703 D39 1.60061 -0.00003 0.00000 -0.00945 -0.00940 1.59121 D40 1.15060 -0.00014 0.00000 -0.01638 -0.01642 1.13418 D41 -0.36782 -0.00022 0.00000 -0.02669 -0.02663 -0.39445 D42 -2.86220 0.00003 0.00000 0.00644 0.00640 -2.85580 Item Value Threshold Converged? Maximum Force 0.000817 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.027902 0.001800 NO RMS Displacement 0.006349 0.001200 NO Predicted change in Energy=-9.823737D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952798 -1.218394 0.246950 2 1 0 0.824795 -1.299465 1.324899 3 1 0 1.310630 -2.145034 -0.201458 4 6 0 1.429373 0.000179 -0.271320 5 1 0 1.813383 0.000228 -1.291979 6 6 0 0.952492 1.218633 0.246951 7 1 0 1.310091 2.145363 -0.201456 8 1 0 0.824470 1.299670 1.324901 9 6 0 -0.952496 -1.218633 -0.246951 10 1 0 -0.824473 -1.299669 -1.324900 11 1 0 -1.310096 -2.145364 0.201455 12 6 0 -1.429378 -0.000180 0.271322 13 1 0 -1.813387 -0.000230 1.291981 14 6 0 -0.952803 1.218394 -0.246947 15 1 0 -1.310635 2.145033 0.201462 16 1 0 -0.824801 1.299465 -1.324897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088546 0.000000 3 H 1.089851 1.811295 0.000000 4 C 1.407356 2.145345 2.149633 0.000000 5 H 2.143350 3.084568 2.458485 1.090508 0.000000 6 C 2.437027 2.742097 3.412271 1.407356 2.143350 7 H 3.412271 3.798962 4.290398 2.149633 2.458484 8 H 2.742097 2.599135 3.798962 2.145346 3.084568 9 C 1.968269 2.374029 2.445819 2.675706 3.198093 10 H 2.374028 3.121142 2.556449 2.807038 2.940936 11 H 2.445819 2.556449 2.651517 3.511633 4.073086 12 C 2.675706 2.807038 3.511633 2.909798 3.599918 13 H 3.198092 2.940935 4.073086 3.599918 4.453124 14 C 3.132600 3.459793 4.054361 2.675706 3.198094 15 H 4.054361 4.205561 5.043616 3.511633 4.073088 16 H 3.459794 4.061653 4.205563 2.807039 2.940938 6 7 8 9 10 6 C 0.000000 7 H 1.089851 0.000000 8 H 1.088546 1.811295 0.000000 9 C 3.132600 4.054361 3.459795 0.000000 10 H 3.459793 4.205560 4.061653 1.088546 0.000000 11 H 4.054362 5.043616 4.205563 1.089851 1.811295 12 C 2.675706 3.511633 2.807039 1.407356 2.145346 13 H 3.198093 4.073088 2.940938 2.143350 3.084568 14 C 1.968269 2.445819 2.374028 2.437027 2.742096 15 H 2.445819 2.651518 2.556448 3.412270 3.798962 16 H 2.374028 2.556448 3.121141 2.742096 2.599134 11 12 13 14 15 11 H 0.000000 12 C 2.149633 0.000000 13 H 2.458485 1.090508 0.000000 14 C 3.412271 1.407356 2.143350 0.000000 15 H 4.290398 2.149633 2.458485 1.089851 0.000000 16 H 3.798962 2.145345 3.084568 1.088546 1.811295 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 0.950727 -1.218517 0.254225 2 1 0 0.814479 -1.299569 1.331165 3 1 0 1.311857 -2.145203 -0.191435 4 6 0 1.431408 -0.000005 -0.260388 5 1 0 1.823208 -0.000007 -1.278081 6 6 0 0.950736 1.218510 0.254223 7 1 0 1.311872 2.145194 -0.191437 8 1 0 0.814488 1.299566 1.331163 9 6 0 -0.950736 -1.218510 -0.254225 10 1 0 -0.814487 -1.299564 -1.331164 11 1 0 -1.311872 -2.145195 0.191435 12 6 0 -1.431408 0.000005 0.260388 13 1 0 -1.823207 0.000005 1.278081 14 6 0 -0.950728 1.218517 -0.254224 15 1 0 -1.311858 2.145203 0.191437 16 1 0 -0.814480 1.299571 -1.331163 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153855 4.0695139 2.4590135 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6227829213 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556982954 A.U. after 10 cycles Convg = 0.8089D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.24D+02 8.84D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.03D+01 8.81D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.81D-04 2.60D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.16D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.98D-11 1.21D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.08D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000032098 -0.000081365 0.000004314 2 1 -0.000001831 -0.000005441 0.000016054 3 1 -0.000003036 -0.000010275 -0.000008458 4 6 0.000059870 0.000000033 -0.000038360 5 1 -0.000004375 -0.000000023 -0.000012957 6 6 -0.000032238 0.000081353 0.000004325 7 1 -0.000003022 0.000010280 -0.000008432 8 1 -0.000001804 0.000005432 0.000016053 9 6 0.000032278 -0.000081491 -0.000004262 10 1 0.000001781 -0.000005431 -0.000016101 11 1 0.000003033 -0.000010274 0.000008451 12 6 -0.000059929 0.000000072 0.000038355 13 1 0.000004344 0.000000002 0.000012963 14 6 0.000032185 0.000081399 -0.000004321 15 1 0.000003037 0.000010289 0.000008447 16 1 0.000001806 0.000005441 -0.000016071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081491 RMS 0.000029975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102336 RMS 0.000019722 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.01960 0.00414 0.00588 0.00592 0.00642 Eigenvalues --- 0.01443 0.01526 0.01738 0.01807 0.01868 Eigenvalues --- 0.02090 0.02360 0.02417 0.02423 0.02626 Eigenvalues --- 0.04099 0.05828 0.06361 0.07190 0.07508 Eigenvalues --- 0.08591 0.08759 0.09068 0.09326 0.10863 Eigenvalues --- 0.10884 0.11465 0.13840 0.25480 0.25621 Eigenvalues --- 0.27656 0.28562 0.28635 0.29552 0.30268 Eigenvalues --- 0.32780 0.33940 0.34587 0.34987 0.38963 Eigenvalues --- 0.45164 0.47120 Eigenvectors required to have negative eigenvalues: R4 R13 R16 R14 R8 1 0.36274 -0.36274 -0.23097 -0.23097 0.23097 R6 R7 R5 R15 R17 1 0.23097 0.13743 0.13743 -0.13743 -0.13743 RFO step: Lambda0=1.040834086D-17 Lambda=-1.75976854D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020676 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05705 0.00001 0.00000 0.00007 0.00007 2.05712 R2 2.05952 0.00001 0.00000 0.00004 0.00004 2.05956 R3 2.65952 0.00010 0.00000 0.00031 0.00031 2.65983 R4 3.71949 -0.00001 0.00000 -0.00125 -0.00125 3.71824 R5 4.48626 0.00000 0.00000 -0.00074 -0.00074 4.48552 R6 4.62193 0.00000 0.00000 -0.00099 -0.00099 4.62093 R7 4.48626 0.00000 0.00000 -0.00074 -0.00074 4.48552 R8 4.62193 0.00000 0.00000 -0.00099 -0.00099 4.62093 R9 2.06076 0.00001 0.00000 0.00002 0.00002 2.06078 R10 2.65952 0.00010 0.00000 0.00031 0.00031 2.65983 R11 2.05952 0.00001 0.00000 0.00004 0.00004 2.05956 R12 2.05705 0.00001 0.00000 0.00007 0.00007 2.05712 R13 3.71949 -0.00001 0.00000 -0.00125 -0.00125 3.71824 R14 4.62193 0.00000 0.00000 -0.00099 -0.00099 4.62093 R15 4.48626 0.00000 0.00000 -0.00074 -0.00074 4.48552 R16 4.62193 0.00000 0.00000 -0.00099 -0.00099 4.62093 R17 4.48626 0.00000 0.00000 -0.00074 -0.00074 4.48552 R18 2.05705 0.00001 0.00000 0.00007 0.00007 2.05712 R19 2.05952 0.00001 0.00000 0.00004 0.00004 2.05956 R20 2.65952 0.00010 0.00000 0.00031 0.00031 2.65983 R21 2.06076 0.00001 0.00000 0.00002 0.00002 2.06078 R22 2.65952 0.00010 0.00000 0.00031 0.00031 2.65983 R23 2.05952 0.00001 0.00000 0.00004 0.00004 2.05956 R24 2.05705 0.00001 0.00000 0.00007 0.00007 2.05712 A1 1.96354 0.00000 0.00000 -0.00011 -0.00011 1.96342 A2 2.05893 0.00000 0.00000 -0.00005 -0.00005 2.05888 A3 2.17132 0.00000 0.00000 0.00026 0.00026 2.17158 A4 1.45191 0.00000 0.00000 0.00001 0.00001 1.45192 A5 2.06405 0.00001 0.00000 -0.00014 -0.00014 2.06391 A6 1.51504 -0.00001 0.00000 -0.00011 -0.00011 1.51494 A7 1.54467 0.00000 0.00000 0.00011 0.00011 1.54478 A8 1.80852 0.00000 0.00000 0.00022 0.00022 1.80874 A9 1.61014 0.00000 0.00000 0.00027 0.00027 1.61041 A10 2.25831 0.00000 0.00000 0.00032 0.00032 2.25863 A11 0.76997 0.00000 0.00000 0.00015 0.00015 0.77012 A12 2.05325 -0.00001 0.00000 -0.00011 -0.00011 2.05314 A13 2.09356 0.00001 0.00000 0.00000 0.00000 2.09356 A14 2.05325 -0.00001 0.00000 -0.00011 -0.00011 2.05314 A15 2.06405 0.00001 0.00000 -0.00014 -0.00014 2.06391 A16 2.05893 0.00000 0.00000 -0.00005 -0.00005 2.05888 A17 1.80852 0.00000 0.00000 0.00022 0.00022 1.80874 A18 2.25831 0.00000 0.00000 0.00032 0.00032 2.25863 A19 1.61014 0.00000 0.00000 0.00027 0.00027 1.61041 A20 1.96354 0.00000 0.00000 -0.00011 -0.00011 1.96342 A21 1.54467 0.00000 0.00000 0.00011 0.00011 1.54478 A22 1.51504 -0.00001 0.00000 -0.00011 -0.00011 1.51494 A23 1.45191 0.00000 0.00000 0.00001 0.00001 1.45192 A24 2.17132 0.00000 0.00000 0.00026 0.00026 2.17158 A25 0.76997 0.00000 0.00000 0.00015 0.00015 0.77012 A26 1.80852 0.00000 0.00000 0.00022 0.00022 1.80874 A27 0.76997 0.00000 0.00000 0.00015 0.00015 0.77012 A28 2.17132 0.00000 0.00000 0.00026 0.00026 2.17158 A29 1.51504 -0.00001 0.00000 -0.00011 -0.00011 1.51494 A30 1.61013 0.00000 0.00000 0.00027 0.00027 1.61041 A31 1.45191 0.00000 0.00000 0.00001 0.00001 1.45192 A32 1.54467 0.00000 0.00000 0.00011 0.00011 1.54478 A33 2.25831 0.00000 0.00000 0.00032 0.00032 2.25863 A34 1.96354 0.00000 0.00000 -0.00011 -0.00011 1.96342 A35 2.05893 0.00000 0.00000 -0.00005 -0.00005 2.05888 A36 2.06405 0.00001 0.00000 -0.00014 -0.00014 2.06391 A37 2.05325 -0.00001 0.00000 -0.00011 -0.00011 2.05314 A38 2.09356 0.00001 0.00000 0.00000 0.00000 2.09356 A39 2.05325 -0.00001 0.00000 -0.00011 -0.00011 2.05314 A40 1.80852 0.00000 0.00000 0.00022 0.00022 1.80874 A41 0.76997 0.00000 0.00000 0.00015 0.00015 0.77012 A42 2.25831 0.00000 0.00000 0.00032 0.00032 2.25863 A43 1.54467 0.00000 0.00000 0.00011 0.00011 1.54478 A44 1.45191 0.00000 0.00000 0.00001 0.00001 1.45192 A45 1.61014 0.00000 0.00000 0.00027 0.00027 1.61041 A46 1.51504 -0.00001 0.00000 -0.00011 -0.00011 1.51494 A47 2.17132 0.00000 0.00000 0.00026 0.00026 2.17158 A48 2.06405 0.00001 0.00000 -0.00014 -0.00014 2.06391 A49 2.05893 0.00000 0.00000 -0.00005 -0.00005 2.05888 A50 1.96354 0.00000 0.00000 -0.00011 -0.00011 1.96342 D1 2.85580 0.00000 0.00000 -0.00021 -0.00021 2.85559 D2 -0.72223 0.00000 0.00000 -0.00079 -0.00079 -0.72302 D3 0.39445 0.00000 0.00000 0.00031 0.00031 0.39475 D4 3.09960 0.00000 0.00000 -0.00027 -0.00027 3.09933 D5 -1.56703 0.00000 0.00000 0.00015 0.00015 -1.56688 D6 1.13813 0.00000 0.00000 -0.00043 -0.00043 1.13770 D7 -1.13418 0.00001 0.00000 0.00029 0.00029 -1.13390 D8 1.57098 0.00000 0.00000 -0.00030 -0.00030 1.57068 D9 -1.59121 0.00000 0.00000 0.00000 0.00000 -1.59121 D10 1.11395 -0.00001 0.00000 -0.00058 -0.00058 1.11337 D11 -0.94307 0.00001 0.00000 0.00020 0.00020 -0.94287 D12 -3.09960 0.00000 0.00000 0.00027 0.00027 -3.09933 D13 0.72223 0.00000 0.00000 0.00079 0.00079 0.72302 D14 -1.13813 0.00000 0.00000 0.00043 0.00043 -1.13770 D15 -1.11394 0.00001 0.00000 0.00058 0.00058 -1.11337 D16 -1.57098 0.00000 0.00000 0.00029 0.00029 -1.57068 D17 -0.39444 0.00000 0.00000 -0.00031 -0.00031 -0.39475 D18 -2.85580 0.00000 0.00000 0.00020 0.00020 -2.85559 D19 1.56703 0.00000 0.00000 -0.00015 -0.00015 1.56688 D20 1.59121 0.00000 0.00000 0.00000 0.00000 1.59121 D21 1.13418 -0.00001 0.00000 -0.00029 -0.00029 1.13390 D22 0.94306 -0.00001 0.00000 -0.00020 -0.00020 0.94287 D23 -1.56703 0.00000 0.00000 0.00015 0.00015 -1.56688 D24 1.13813 0.00000 0.00000 -0.00043 -0.00043 1.13770 D25 -1.13418 0.00001 0.00000 0.00029 0.00029 -1.13390 D26 1.57098 0.00000 0.00000 -0.00030 -0.00030 1.57068 D27 -1.59121 0.00000 0.00000 0.00000 0.00000 -1.59121 D28 1.11395 -0.00001 0.00000 -0.00058 -0.00058 1.11337 D29 2.85580 0.00000 0.00000 -0.00021 -0.00021 2.85559 D30 -0.72223 0.00000 0.00000 -0.00079 -0.00079 -0.72302 D31 0.39445 0.00000 0.00000 0.00031 0.00031 0.39475 D32 3.09960 0.00000 0.00000 -0.00027 -0.00027 3.09933 D33 -1.13813 0.00000 0.00000 0.00043 0.00043 -1.13770 D34 -1.11395 0.00001 0.00000 0.00058 0.00058 -1.11337 D35 -1.57098 0.00000 0.00000 0.00030 0.00030 -1.57068 D36 -3.09960 0.00000 0.00000 0.00027 0.00027 -3.09933 D37 0.72223 0.00000 0.00000 0.00079 0.00079 0.72302 D38 1.56703 0.00000 0.00000 -0.00015 -0.00015 1.56688 D39 1.59121 0.00000 0.00000 0.00000 0.00000 1.59121 D40 1.13418 -0.00001 0.00000 -0.00029 -0.00029 1.13390 D41 -0.39445 0.00000 0.00000 -0.00031 -0.00031 -0.39475 D42 -2.85580 0.00000 0.00000 0.00021 0.00021 -2.85559 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000635 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-8.798843D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4074 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.9683 -DE/DX = 0.0 ! ! R5 R(1,10) 2.374 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4458 -DE/DX = 0.0 ! ! R7 R(2,9) 2.374 -DE/DX = 0.0 ! ! R8 R(3,9) 2.4458 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R10 R(4,6) 1.4074 -DE/DX = 0.0001 ! ! R11 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0885 -DE/DX = 0.0 ! ! R13 R(6,14) 1.9683 -DE/DX = 0.0 ! ! R14 R(6,15) 2.4458 -DE/DX = 0.0 ! ! R15 R(6,16) 2.374 -DE/DX = 0.0 ! ! R16 R(7,14) 2.4458 -DE/DX = 0.0 ! ! R17 R(8,14) 2.374 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0885 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R20 R(9,12) 1.4074 -DE/DX = 0.0001 ! ! R21 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R22 R(12,14) 1.4074 -DE/DX = 0.0001 ! ! R23 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.5023 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.968 -DE/DX = 0.0 ! ! A3 A(2,1,10) 124.4076 -DE/DX = 0.0 ! ! A4 A(2,1,11) 83.1886 -DE/DX = 0.0 ! ! A5 A(3,1,4) 118.2613 -DE/DX = 0.0 ! ! A6 A(3,1,10) 86.8056 -DE/DX = 0.0 ! ! A7 A(3,1,11) 88.5031 -DE/DX = 0.0 ! ! A8 A(4,1,9) 103.6208 -DE/DX = 0.0 ! ! A9 A(4,1,10) 92.2539 -DE/DX = 0.0 ! ! A10 A(4,1,11) 129.3917 -DE/DX = 0.0 ! ! A11 A(10,1,11) 44.1161 -DE/DX = 0.0 ! ! A12 A(1,4,5) 117.6426 -DE/DX = 0.0 ! ! A13 A(1,4,6) 119.9524 -DE/DX = 0.0 ! ! A14 A(5,4,6) 117.6426 -DE/DX = 0.0 ! ! A15 A(4,6,7) 118.2613 -DE/DX = 0.0 ! ! A16 A(4,6,8) 117.968 -DE/DX = 0.0 ! ! A17 A(4,6,14) 103.6208 -DE/DX = 0.0 ! ! A18 A(4,6,15) 129.3917 -DE/DX = 0.0 ! ! A19 A(4,6,16) 92.254 -DE/DX = 0.0 ! ! A20 A(7,6,8) 112.5023 -DE/DX = 0.0 ! ! A21 A(7,6,15) 88.5032 -DE/DX = 0.0 ! ! A22 A(7,6,16) 86.8055 -DE/DX = 0.0 ! ! A23 A(8,6,15) 83.1885 -DE/DX = 0.0 ! ! A24 A(8,6,16) 124.4075 -DE/DX = 0.0 ! ! A25 A(15,6,16) 44.1161 -DE/DX = 0.0 ! ! A26 A(1,9,12) 103.6208 -DE/DX = 0.0 ! ! A27 A(2,9,3) 44.1161 -DE/DX = 0.0 ! ! A28 A(2,9,10) 124.4075 -DE/DX = 0.0 ! ! A29 A(2,9,11) 86.8056 -DE/DX = 0.0 ! ! A30 A(2,9,12) 92.2539 -DE/DX = 0.0 ! ! A31 A(3,9,10) 83.1885 -DE/DX = 0.0 ! ! A32 A(3,9,11) 88.5031 -DE/DX = 0.0 ! ! A33 A(3,9,12) 129.3917 -DE/DX = 0.0 ! ! A34 A(10,9,11) 112.5023 -DE/DX = 0.0 ! ! A35 A(10,9,12) 117.968 -DE/DX = 0.0 ! ! A36 A(11,9,12) 118.2613 -DE/DX = 0.0 ! ! A37 A(9,12,13) 117.6426 -DE/DX = 0.0 ! ! A38 A(9,12,14) 119.9524 -DE/DX = 0.0 ! ! A39 A(13,12,14) 117.6426 -DE/DX = 0.0 ! ! A40 A(6,14,12) 103.6208 -DE/DX = 0.0 ! ! A41 A(7,14,8) 44.1161 -DE/DX = 0.0 ! ! A42 A(7,14,12) 129.3917 -DE/DX = 0.0 ! ! A43 A(7,14,15) 88.5032 -DE/DX = 0.0 ! ! A44 A(7,14,16) 83.1885 -DE/DX = 0.0 ! ! A45 A(8,14,12) 92.254 -DE/DX = 0.0 ! ! A46 A(8,14,15) 86.8055 -DE/DX = 0.0 ! ! A47 A(8,14,16) 124.4075 -DE/DX = 0.0 ! ! A48 A(12,14,15) 118.2613 -DE/DX = 0.0 ! ! A49 A(12,14,16) 117.968 -DE/DX = 0.0 ! ! A50 A(15,14,16) 112.5023 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 163.6252 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -41.3806 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 22.6001 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.5942 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -89.784 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 65.2102 -DE/DX = 0.0 ! ! D7 D(10,1,4,5) -64.9838 -DE/DX = 0.0 ! ! D8 D(10,1,4,6) 90.0103 -DE/DX = 0.0 ! ! D9 D(11,1,4,5) -91.1697 -DE/DX = 0.0 ! ! D10 D(11,1,4,6) 63.8245 -DE/DX = 0.0 ! ! D11 D(4,1,9,12) -54.0337 -DE/DX = 0.0 ! ! D12 D(1,4,6,7) -177.5942 -DE/DX = 0.0 ! ! D13 D(1,4,6,8) 41.3807 -DE/DX = 0.0 ! ! D14 D(1,4,6,14) -65.2101 -DE/DX = 0.0 ! ! D15 D(1,4,6,15) -63.8243 -DE/DX = 0.0 ! ! D16 D(1,4,6,16) -90.0103 -DE/DX = 0.0 ! ! D17 D(5,4,6,7) -22.6 -DE/DX = 0.0 ! ! D18 D(5,4,6,8) -163.6252 -DE/DX = 0.0 ! ! D19 D(5,4,6,14) 89.7841 -DE/DX = 0.0 ! ! D20 D(5,4,6,15) 91.1698 -DE/DX = 0.0 ! ! D21 D(5,4,6,16) 64.9839 -DE/DX = 0.0 ! ! D22 D(4,6,14,12) 54.0336 -DE/DX = 0.0 ! ! D23 D(1,9,12,13) -89.7839 -DE/DX = 0.0 ! ! D24 D(1,9,12,14) 65.2102 -DE/DX = 0.0 ! ! D25 D(2,9,12,13) -64.9838 -DE/DX = 0.0 ! ! D26 D(2,9,12,14) 90.0103 -DE/DX = 0.0 ! ! D27 D(3,9,12,13) -91.1696 -DE/DX = 0.0 ! ! D28 D(3,9,12,14) 63.8245 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 163.6253 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -41.3806 -DE/DX = 0.0 ! ! D31 D(11,9,12,13) 22.6001 -DE/DX = 0.0 ! ! D32 D(11,9,12,14) 177.5942 -DE/DX = 0.0 ! ! D33 D(9,12,14,6) -65.2101 -DE/DX = 0.0 ! ! D34 D(9,12,14,7) -63.8244 -DE/DX = 0.0 ! ! D35 D(9,12,14,8) -90.0103 -DE/DX = 0.0 ! ! D36 D(9,12,14,15) -177.5942 -DE/DX = 0.0 ! ! D37 D(9,12,14,16) 41.3806 -DE/DX = 0.0 ! ! D38 D(13,12,14,6) 89.784 -DE/DX = 0.0 ! ! D39 D(13,12,14,7) 91.1698 -DE/DX = 0.0 ! ! D40 D(13,12,14,8) 64.9838 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -22.6001 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -163.6252 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952798 -1.218394 0.246950 2 1 0 0.824795 -1.299465 1.324899 3 1 0 1.310630 -2.145034 -0.201458 4 6 0 1.429373 0.000179 -0.271320 5 1 0 1.813383 0.000228 -1.291979 6 6 0 0.952492 1.218633 0.246951 7 1 0 1.310091 2.145363 -0.201456 8 1 0 0.824470 1.299670 1.324901 9 6 0 -0.952496 -1.218633 -0.246951 10 1 0 -0.824473 -1.299669 -1.324900 11 1 0 -1.310096 -2.145364 0.201455 12 6 0 -1.429378 -0.000180 0.271322 13 1 0 -1.813387 -0.000230 1.291981 14 6 0 -0.952803 1.218394 -0.246947 15 1 0 -1.310635 2.145033 0.201462 16 1 0 -0.824801 1.299465 -1.324897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088546 0.000000 3 H 1.089851 1.811295 0.000000 4 C 1.407356 2.145345 2.149633 0.000000 5 H 2.143350 3.084568 2.458485 1.090508 0.000000 6 C 2.437027 2.742097 3.412271 1.407356 2.143350 7 H 3.412271 3.798962 4.290398 2.149633 2.458484 8 H 2.742097 2.599135 3.798962 2.145346 3.084568 9 C 1.968269 2.374029 2.445819 2.675706 3.198093 10 H 2.374028 3.121142 2.556449 2.807038 2.940936 11 H 2.445819 2.556449 2.651517 3.511633 4.073086 12 C 2.675706 2.807038 3.511633 2.909798 3.599918 13 H 3.198092 2.940935 4.073086 3.599918 4.453124 14 C 3.132600 3.459793 4.054361 2.675706 3.198094 15 H 4.054361 4.205561 5.043616 3.511633 4.073088 16 H 3.459794 4.061653 4.205563 2.807039 2.940938 6 7 8 9 10 6 C 0.000000 7 H 1.089851 0.000000 8 H 1.088546 1.811295 0.000000 9 C 3.132600 4.054361 3.459795 0.000000 10 H 3.459793 4.205560 4.061653 1.088546 0.000000 11 H 4.054362 5.043616 4.205563 1.089851 1.811295 12 C 2.675706 3.511633 2.807039 1.407356 2.145346 13 H 3.198093 4.073088 2.940938 2.143350 3.084568 14 C 1.968269 2.445819 2.374028 2.437027 2.742096 15 H 2.445819 2.651518 2.556448 3.412270 3.798962 16 H 2.374028 2.556448 3.121141 2.742096 2.599134 11 12 13 14 15 11 H 0.000000 12 C 2.149633 0.000000 13 H 2.458485 1.090508 0.000000 14 C 3.412271 1.407356 2.143350 0.000000 15 H 4.290398 2.149633 2.458485 1.089851 0.000000 16 H 3.798962 2.145345 3.084568 1.088546 1.811295 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 0.950727 -1.218517 0.254225 2 1 0 0.814479 -1.299569 1.331165 3 1 0 1.311857 -2.145203 -0.191435 4 6 0 1.431408 -0.000005 -0.260388 5 1 0 1.823208 -0.000007 -1.278081 6 6 0 0.950736 1.218510 0.254223 7 1 0 1.311872 2.145194 -0.191437 8 1 0 0.814488 1.299566 1.331163 9 6 0 -0.950736 -1.218510 -0.254225 10 1 0 -0.814487 -1.299564 -1.331164 11 1 0 -1.311872 -2.145195 0.191435 12 6 0 -1.431408 0.000005 0.260388 13 1 0 -1.823207 0.000005 1.278081 14 6 0 -0.950728 1.218517 -0.254224 15 1 0 -1.311858 2.145203 0.191437 16 1 0 -0.814480 1.299571 -1.331163 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153855 4.0695139 2.4590135 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18653 -10.18653 -10.18652 -10.18651 -10.16936 Alpha occ. eigenvalues -- -10.16935 -0.80655 -0.74822 -0.69936 -0.62961 Alpha occ. eigenvalues -- -0.55615 -0.54155 -0.46976 -0.44897 -0.43221 Alpha occ. eigenvalues -- -0.40027 -0.37179 -0.36419 -0.35736 -0.34744 Alpha occ. eigenvalues -- -0.33451 -0.26402 -0.19356 Alpha virt. eigenvalues -- -0.01111 0.06335 0.10946 0.11179 0.13039 Alpha virt. eigenvalues -- 0.14647 0.15194 0.15429 0.18922 0.19154 Alpha virt. eigenvalues -- 0.19793 0.19920 0.22334 0.30426 0.31677 Alpha virt. eigenvalues -- 0.35242 0.35288 0.50255 0.51125 0.51631 Alpha virt. eigenvalues -- 0.52407 0.57504 0.57621 0.60941 0.62542 Alpha virt. eigenvalues -- 0.63437 0.64916 0.66892 0.74320 0.74745 Alpha virt. eigenvalues -- 0.79557 0.80646 0.81035 0.83910 0.85960 Alpha virt. eigenvalues -- 0.86134 0.87828 0.90599 0.93796 0.94175 Alpha virt. eigenvalues -- 0.94255 0.96060 0.97657 1.04826 1.16480 Alpha virt. eigenvalues -- 1.17980 1.22308 1.24460 1.37522 1.39597 Alpha virt. eigenvalues -- 1.40537 1.52927 1.56349 1.58508 1.71510 Alpha virt. eigenvalues -- 1.73404 1.74581 1.80024 1.80933 1.89201 Alpha virt. eigenvalues -- 1.95363 2.01559 2.04007 2.08497 2.08596 Alpha virt. eigenvalues -- 2.09163 2.24268 2.24537 2.26388 2.27483 Alpha virt. eigenvalues -- 2.28688 2.29606 2.30992 2.47317 2.51673 Alpha virt. eigenvalues -- 2.58635 2.59398 2.76203 2.79176 2.81349 Alpha virt. eigenvalues -- 2.84742 4.14482 4.25314 4.26657 4.42167 Alpha virt. eigenvalues -- 4.42265 4.50735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092072 0.375396 0.359576 0.552948 -0.053276 -0.047601 2 H 0.375396 0.575599 -0.041725 -0.033099 0.005621 -0.008063 3 H 0.359576 -0.041725 0.577347 -0.028097 -0.007268 0.005479 4 C 0.552948 -0.033099 -0.028097 4.831177 0.377860 0.552948 5 H -0.053276 0.005621 -0.007268 0.377860 0.616925 -0.053276 6 C -0.047601 -0.008063 0.005479 0.552948 -0.053276 5.092072 7 H 0.005479 -0.000121 -0.000204 -0.028097 -0.007268 0.359576 8 H -0.008063 0.004815 -0.000121 -0.033099 0.005621 0.375396 9 C 0.148666 -0.023379 -0.009377 -0.040016 -0.001122 -0.021663 10 H -0.023379 0.002408 -0.002086 -0.007651 0.001523 -0.000150 11 H -0.009377 -0.002086 -0.000787 0.002167 -0.000048 0.000564 12 C -0.040016 -0.007651 0.002167 -0.055197 -0.000545 -0.040016 13 H -0.001122 0.001523 -0.000048 -0.000545 0.000027 -0.001122 14 C -0.021663 -0.000150 0.000564 -0.040016 -0.001122 0.148666 15 H 0.000564 -0.000044 -0.000002 0.002167 -0.000048 -0.009377 16 H -0.000150 0.000066 -0.000044 -0.007651 0.001523 -0.023379 7 8 9 10 11 12 1 C 0.005479 -0.008063 0.148666 -0.023379 -0.009377 -0.040016 2 H -0.000121 0.004815 -0.023379 0.002408 -0.002086 -0.007651 3 H -0.000204 -0.000121 -0.009377 -0.002086 -0.000787 0.002167 4 C -0.028097 -0.033099 -0.040016 -0.007651 0.002167 -0.055197 5 H -0.007268 0.005621 -0.001122 0.001523 -0.000048 -0.000545 6 C 0.359576 0.375396 -0.021663 -0.000150 0.000564 -0.040016 7 H 0.577348 -0.041725 0.000564 -0.000044 -0.000002 0.002167 8 H -0.041725 0.575599 -0.000150 0.000066 -0.000044 -0.007651 9 C 0.000564 -0.000150 5.092072 0.375396 0.359576 0.552948 10 H -0.000044 0.000066 0.375396 0.575599 -0.041725 -0.033099 11 H -0.000002 -0.000044 0.359576 -0.041725 0.577347 -0.028097 12 C 0.002167 -0.007651 0.552948 -0.033099 -0.028097 4.831177 13 H -0.000048 0.001523 -0.053276 0.005621 -0.007268 0.377860 14 C -0.009377 -0.023379 -0.047601 -0.008063 0.005479 0.552948 15 H -0.000787 -0.002086 0.005479 -0.000121 -0.000204 -0.028097 16 H -0.002086 0.002408 -0.008063 0.004815 -0.000121 -0.033099 13 14 15 16 1 C -0.001122 -0.021663 0.000564 -0.000150 2 H 0.001523 -0.000150 -0.000044 0.000066 3 H -0.000048 0.000564 -0.000002 -0.000044 4 C -0.000545 -0.040016 0.002167 -0.007651 5 H 0.000027 -0.001122 -0.000048 0.001523 6 C -0.001122 0.148666 -0.009377 -0.023379 7 H -0.000048 -0.009377 -0.000787 -0.002086 8 H 0.001523 -0.023379 -0.002086 0.002408 9 C -0.053276 -0.047601 0.005479 -0.008063 10 H 0.005621 -0.008063 -0.000121 0.004815 11 H -0.007268 0.005479 -0.000204 -0.000121 12 C 0.377860 0.552948 -0.028097 -0.033099 13 H 0.616925 -0.053276 -0.007268 0.005621 14 C -0.053276 5.092072 0.359576 0.375396 15 H -0.007268 0.359576 0.577347 -0.041725 16 H 0.005621 0.375396 -0.041725 0.575599 Mulliken atomic charges: 1 1 C -0.330053 2 H 0.150892 3 H 0.144625 4 C -0.045802 5 H 0.114874 6 C -0.330053 7 H 0.144625 8 H 0.150893 9 C -0.330053 10 H 0.150893 11 H 0.144625 12 C -0.045802 13 H 0.114874 14 C -0.330053 15 H 0.144625 16 H 0.150893 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034536 4 C 0.069072 6 C -0.034536 9 C -0.034536 12 C 0.069072 14 C -0.034536 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.126155 2 H -0.029282 3 H -0.001760 4 C -0.199457 5 H 0.009231 6 C 0.126155 7 H -0.001760 8 H -0.029282 9 C 0.126155 10 H -0.029282 11 H -0.001760 12 C -0.199457 13 H 0.009232 14 C 0.126155 15 H -0.001760 16 H -0.029282 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095113 2 H 0.000000 3 H 0.000000 4 C -0.190225 5 H 0.000000 6 C 0.095113 7 H 0.000000 8 H 0.000000 9 C 0.095113 10 H 0.000000 11 H 0.000000 12 C -0.190226 13 H 0.000000 14 C 0.095113 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.1020 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= -42.3938 YY= -35.5139 ZZ= -36.3834 XY= 0.0000 XZ= -1.6704 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2968 YY= 2.5831 ZZ= 1.7137 XY= 0.0000 XZ= -1.6704 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 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= -386.1045 YYYY= -319.7604 ZZZZ= -91.3010 XXXY= 0.0002 XXXZ= -10.2088 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4150 ZZZY= 0.0000 XXYY= -111.4100 XXZZ= -73.1271 YYZZ= -70.6219 XXYZ= 0.0000 YYXZ= -3.3160 ZZXY= 0.0000 N-N= 2.306227829213D+02 E-N=-1.003381782210D+03 KE= 2.321967180271D+02 Exact polarizability: 72.846 0.000 75.905 -6.012 0.000 53.231 Approx polarizability: 136.486 0.000 119.603 -14.495 0.000 78.978 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -565.6964 -0.0003 -0.0003 0.0004 20.2976 26.9633 Low frequencies --- 39.3548 194.2784 267.7140 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -565.6964 194.2784 267.6806 Red. masses -- 10.4762 2.1450 7.9597 Frc consts -- 1.9752 0.0477 0.3360 IR Inten -- 0.0797 0.8671 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.04 0.08 -0.04 0.03 0.15 0.38 0.00 0.08 2 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 0.14 0.04 0.04 3 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 0.24 -0.02 0.03 4 6 0.00 -0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 5 1 0.00 -0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 6 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 0.38 0.00 0.08 7 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 0.24 0.02 0.03 8 1 0.11 0.03 0.01 0.17 0.20 -0.15 0.14 -0.04 0.04 9 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 -0.38 0.00 -0.08 10 1 0.11 0.03 0.01 0.17 0.20 -0.15 -0.14 0.04 -0.04 11 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 -0.24 -0.02 -0.03 12 6 0.00 -0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 13 1 0.00 -0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 14 6 0.45 0.04 0.08 -0.04 0.03 0.15 -0.38 0.00 -0.08 15 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 -0.24 0.02 -0.03 16 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 -0.14 -0.04 -0.04 4 5 6 A A A Frequencies -- 375.5357 387.5746 439.3492 Red. masses -- 1.9545 4.2983 1.7816 Frc consts -- 0.1624 0.3804 0.2026 IR Inten -- 3.3007 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 2 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 3 1 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.03 -0.27 4 6 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 5 1 0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 0.16 6 6 -0.04 0.06 -0.06 0.19 0.17 0.04 0.01 0.09 -0.06 7 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 0.07 -0.03 -0.27 8 1 -0.16 0.26 -0.09 0.26 0.24 0.05 0.03 0.34 -0.08 9 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 10 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 -0.03 -0.34 0.08 11 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.03 0.27 12 6 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 13 1 0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 -0.16 14 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 15 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 -0.07 -0.03 0.27 16 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 -0.03 0.34 0.08 7 8 9 A A A Frequencies -- 486.7646 518.1778 780.1654 Red. masses -- 1.5361 2.7514 1.3928 Frc consts -- 0.2144 0.4353 0.4995 IR Inten -- 1.2376 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 0.03 0.02 2 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 0.12 -0.08 0.03 3 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 -0.27 0.01 -0.16 4 6 0.10 0.00 -0.03 0.24 0.00 -0.02 0.11 0.00 0.05 5 1 0.39 0.00 0.08 0.58 0.00 0.12 -0.46 0.00 -0.17 6 6 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 -0.03 0.02 7 1 0.00 0.03 0.23 -0.05 0.01 0.04 -0.27 -0.01 -0.16 8 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 0.12 0.08 0.03 9 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 0.03 -0.02 10 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 -0.12 -0.08 -0.03 11 1 0.00 0.03 0.23 0.05 -0.01 -0.04 0.27 0.01 0.16 12 6 0.10 0.00 -0.03 -0.24 0.00 0.02 -0.11 0.00 -0.05 13 1 0.39 0.00 0.08 -0.58 0.00 -0.12 0.46 0.00 0.17 14 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 -0.03 -0.02 15 1 0.00 -0.03 0.23 0.05 0.01 -0.04 0.27 -0.01 0.16 16 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 -0.12 0.08 -0.03 10 11 12 A A A Frequencies -- 791.3292 828.3126 882.3725 Red. masses -- 1.7470 1.1725 1.1202 Frc consts -- 0.6446 0.4740 0.5139 IR Inten -- 167.8013 0.0000 30.2998 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.00 -0.02 0.03 0.05 0.00 0.04 0.02 2 1 -0.11 0.04 -0.02 0.27 -0.21 0.07 -0.10 -0.12 -0.01 3 1 0.33 0.03 0.11 -0.19 0.12 -0.27 -0.40 0.01 -0.22 4 6 -0.16 0.00 -0.03 0.00 0.02 0.00 0.00 -0.04 0.00 5 1 0.40 0.00 0.19 0.00 -0.07 0.00 0.00 -0.16 0.00 6 6 0.05 0.03 0.00 0.02 0.03 -0.05 0.00 0.04 -0.02 7 1 0.33 -0.03 0.11 0.19 0.12 0.27 0.40 0.01 0.22 8 1 -0.11 -0.04 -0.02 -0.27 -0.21 -0.07 0.10 -0.12 0.01 9 6 0.05 0.03 0.00 -0.02 -0.03 0.05 0.00 0.04 -0.02 10 1 -0.11 -0.04 -0.02 0.27 0.21 0.07 0.10 -0.12 0.01 11 1 0.33 -0.03 0.11 -0.19 -0.12 -0.27 0.40 0.01 0.22 12 6 -0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 13 1 0.40 0.00 0.19 0.00 0.07 0.00 0.00 -0.16 0.00 14 6 0.05 -0.03 0.00 0.02 -0.03 -0.05 0.00 0.04 0.02 15 1 0.33 0.03 0.11 0.19 -0.12 0.27 -0.40 0.01 -0.22 16 1 -0.11 0.04 -0.02 -0.27 0.21 -0.07 -0.10 -0.12 -0.01 13 14 15 A A A Frequencies -- 940.4029 988.8248 989.9297 Red. masses -- 1.2569 1.6823 1.1774 Frc consts -- 0.6549 0.9692 0.6798 IR Inten -- 1.0916 0.0000 18.9855 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.07 0.03 0.10 0.03 -0.01 0.04 0.03 2 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 0.25 -0.07 0.05 3 1 -0.19 -0.19 0.16 -0.25 0.14 -0.27 -0.20 0.07 -0.18 4 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 -0.03 0.00 -0.05 5 1 0.00 0.19 0.00 0.33 0.00 0.16 0.43 0.00 0.14 6 6 -0.01 0.00 0.07 0.03 -0.10 0.03 -0.01 -0.04 0.03 7 1 0.19 -0.19 -0.16 -0.25 -0.14 -0.27 -0.20 -0.07 -0.18 8 1 0.20 0.29 0.08 -0.06 0.10 -0.01 0.25 0.07 0.05 9 6 -0.01 0.00 0.07 -0.03 0.10 -0.03 -0.01 -0.04 0.03 10 1 0.20 0.29 0.08 0.06 -0.10 0.01 0.25 0.07 0.05 11 1 0.19 -0.19 -0.16 0.25 0.14 0.27 -0.20 -0.07 -0.18 12 6 0.00 -0.03 0.00 0.09 0.00 0.01 -0.03 0.00 -0.05 13 1 0.00 0.19 0.00 -0.33 0.00 -0.16 0.43 0.00 0.14 14 6 0.01 0.00 -0.07 -0.03 -0.10 -0.03 -0.01 0.04 0.03 15 1 -0.19 -0.19 0.16 0.25 -0.14 0.27 -0.20 0.07 -0.18 16 1 -0.20 0.29 -0.08 0.06 0.10 0.01 0.25 -0.07 0.05 16 17 18 A A A Frequencies -- 1001.9232 1036.8233 1053.2456 Red. masses -- 1.0375 1.6518 1.2836 Frc consts -- 0.6136 1.0462 0.8390 IR Inten -- 0.0000 0.2389 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.03 -0.11 0.01 -0.02 0.07 0.00 2 1 -0.24 -0.23 -0.03 -0.08 0.04 0.01 0.19 -0.01 0.02 3 1 0.26 0.16 -0.07 -0.33 -0.30 0.12 0.37 0.25 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 5 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 6 6 0.01 0.01 -0.02 0.03 0.11 0.01 -0.02 -0.07 0.00 7 1 -0.26 0.16 0.07 -0.33 0.30 0.12 0.37 -0.25 -0.05 8 1 0.24 -0.23 0.03 -0.08 -0.04 0.01 0.19 0.01 0.02 9 6 -0.01 -0.01 0.02 0.03 0.11 0.01 0.02 0.07 0.00 10 1 -0.24 0.23 -0.03 -0.08 -0.04 0.01 -0.19 -0.01 -0.02 11 1 0.26 -0.16 -0.07 -0.33 0.30 0.12 -0.37 0.25 0.05 12 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 13 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 14 6 0.01 -0.01 -0.02 0.03 -0.11 0.01 0.02 -0.07 0.00 15 1 -0.26 -0.16 0.07 -0.33 -0.30 0.12 -0.37 -0.25 0.05 16 1 0.24 0.23 0.03 -0.08 0.04 0.01 -0.19 0.01 -0.02 19 20 21 A A A Frequencies -- 1055.6208 1126.7548 1127.2818 Red. masses -- 1.0487 1.2299 1.2087 Frc consts -- 0.6885 0.9200 0.9050 IR Inten -- 1.4571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.06 0.02 0.02 -0.03 -0.03 0.05 2 1 -0.41 -0.12 -0.09 -0.33 -0.06 -0.04 0.43 -0.02 0.12 3 1 0.20 0.09 -0.02 -0.34 -0.08 -0.08 -0.07 -0.04 0.01 4 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.01 0.00 -0.04 5 1 0.00 -0.16 0.00 0.00 -0.03 0.00 0.26 0.00 0.06 6 6 0.01 0.01 0.02 -0.06 0.02 -0.02 -0.03 0.03 0.05 7 1 -0.20 0.09 0.02 0.34 -0.08 0.08 -0.07 0.04 0.01 8 1 0.41 -0.12 0.09 0.33 -0.06 0.04 0.43 0.02 0.12 9 6 0.01 0.01 0.02 0.06 -0.02 0.02 0.03 -0.03 -0.05 10 1 0.41 -0.12 0.09 -0.33 0.06 -0.04 -0.43 -0.02 -0.12 11 1 -0.20 0.09 0.02 -0.34 0.08 -0.08 0.07 -0.04 -0.01 12 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 0.04 13 1 0.00 -0.16 0.00 0.00 0.03 0.00 -0.26 0.00 -0.06 14 6 -0.01 0.01 -0.02 -0.06 -0.02 -0.02 0.03 0.03 -0.05 15 1 0.20 0.09 -0.02 0.34 0.08 0.08 0.07 0.04 -0.01 16 1 -0.41 -0.12 -0.09 0.33 0.06 0.04 -0.43 0.02 -0.12 22 23 24 A A A Frequencies -- 1160.4631 1260.1046 1271.7645 Red. masses -- 1.3817 1.4092 1.8664 Frc consts -- 1.0963 1.3183 1.7785 IR Inten -- 0.5136 1.4901 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 2 1 0.41 0.11 0.06 -0.18 -0.21 0.02 0.20 0.39 -0.03 3 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 4 6 0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 0.14 5 1 0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 0.16 6 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 7 1 0.18 0.06 0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 8 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.03 9 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 10 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 -0.20 0.39 0.03 11 1 0.18 0.06 0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 12 6 0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 -0.14 13 1 0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 -0.16 14 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 15 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 16 1 0.41 0.11 0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.03 25 26 27 A A A Frequencies -- 1297.1662 1301.7435 1439.5970 Red. masses -- 1.2881 2.0191 1.4083 Frc consts -- 1.2770 2.0158 1.7195 IR Inten -- 0.0000 1.7132 0.5890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 2 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 3 1 0.05 -0.02 0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 4 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 5 1 0.00 0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 6 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 7 1 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 8 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 9 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 10 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 11 1 0.05 0.02 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 12 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 13 1 0.00 -0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 14 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 15 1 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 16 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 28 29 30 A A A Frequencies -- 1472.5378 1549.5527 1550.5298 Red. masses -- 1.2268 1.2606 1.2375 Frc consts -- 1.5673 1.7833 1.7529 IR Inten -- 0.0000 7.3049 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.01 0.06 -0.04 -0.01 -0.06 0.04 2 1 -0.10 0.27 0.02 0.09 -0.32 -0.05 -0.09 0.32 0.05 3 1 0.06 0.19 -0.30 -0.07 -0.15 0.32 0.05 0.15 -0.33 4 6 0.00 -0.09 0.00 -0.03 0.00 0.02 0.02 0.00 -0.02 5 1 0.00 0.26 0.00 -0.01 0.00 0.04 0.02 0.00 -0.03 6 6 -0.01 0.00 -0.02 0.01 -0.06 -0.04 -0.01 0.06 0.04 7 1 -0.06 0.19 0.30 -0.07 0.15 0.32 0.05 -0.15 -0.33 8 1 0.10 0.27 -0.02 0.09 0.32 -0.05 -0.09 -0.32 0.05 9 6 0.01 0.00 0.02 0.01 -0.06 -0.04 0.01 -0.06 -0.04 10 1 -0.10 -0.27 0.02 0.09 0.32 -0.05 0.09 0.32 -0.05 11 1 0.06 -0.19 -0.30 -0.07 0.15 0.32 -0.05 0.15 0.33 12 6 0.00 0.09 0.00 -0.03 0.00 0.02 -0.02 0.00 0.02 13 1 0.00 -0.26 0.00 -0.01 0.00 0.04 -0.02 0.00 0.03 14 6 -0.01 0.00 -0.02 0.01 0.06 -0.04 0.01 0.06 -0.04 15 1 -0.06 -0.19 0.30 -0.07 -0.15 0.32 -0.05 -0.15 0.33 16 1 0.10 -0.27 -0.02 0.09 -0.32 -0.05 0.09 -0.32 -0.05 31 32 33 A A A Frequencies -- 1556.1939 1609.8697 3128.2282 Red. masses -- 1.6180 2.9465 1.0584 Frc consts -- 2.3087 4.4993 6.1021 IR Inten -- 0.0020 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 -0.03 0.02 2 1 -0.11 0.33 0.04 -0.04 0.31 0.07 0.05 0.02 -0.34 3 1 -0.01 0.07 -0.29 0.03 0.01 -0.22 -0.11 0.30 0.16 4 6 0.00 0.11 0.00 0.00 0.23 0.00 0.00 0.00 0.00 5 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 6 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 -0.03 -0.02 7 1 0.01 0.07 0.29 -0.03 0.01 0.22 0.11 0.30 -0.16 8 1 0.11 0.33 -0.04 0.04 0.31 -0.07 -0.05 0.02 0.34 9 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 0.03 0.02 10 1 0.11 0.33 -0.04 -0.04 -0.31 0.07 0.05 -0.02 -0.34 11 1 0.01 0.07 0.29 0.03 -0.01 -0.22 -0.11 -0.30 0.16 12 6 0.00 0.11 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 13 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 14 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 0.03 -0.02 15 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 0.11 -0.30 -0.16 16 1 -0.11 0.33 0.04 0.04 -0.31 -0.07 -0.05 -0.02 0.34 34 35 36 A A A Frequencies -- 3129.2526 3132.4269 3132.9432 Red. masses -- 1.0586 1.0573 1.0602 Frc consts -- 6.1074 6.1125 6.1313 IR Inten -- 25.2297 52.7549 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 2 1 -0.05 -0.01 0.29 -0.05 -0.02 0.35 0.05 0.01 -0.28 3 1 0.12 -0.31 -0.16 0.11 -0.29 -0.15 -0.11 0.29 0.15 4 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 5 1 -0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 -0.28 6 6 -0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 0.03 0.01 7 1 0.12 0.31 -0.16 -0.11 -0.29 0.15 -0.11 -0.29 0.15 8 1 -0.05 0.01 0.29 0.05 -0.02 -0.35 0.05 -0.01 -0.28 9 6 -0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 10 1 -0.05 0.01 0.29 0.05 -0.02 -0.35 -0.05 0.01 0.28 11 1 0.12 0.31 -0.16 -0.11 -0.29 0.15 0.11 0.29 -0.15 12 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 13 1 -0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 0.28 14 6 -0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 15 1 0.12 -0.31 -0.16 0.11 -0.29 -0.15 0.11 -0.29 -0.15 16 1 -0.05 -0.01 0.29 -0.05 -0.02 0.35 -0.05 -0.01 0.28 37 38 39 A A A Frequencies -- 3143.9946 3145.2786 3196.8005 Red. masses -- 1.0885 1.0860 1.1149 Frc consts -- 6.3394 6.3300 6.7128 IR Inten -- 21.8272 0.0000 11.1481 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.02 -0.04 2 1 0.03 0.01 -0.19 0.03 0.02 -0.22 -0.05 -0.03 0.34 3 1 -0.01 0.03 0.02 -0.03 0.07 0.04 -0.12 0.30 0.14 4 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 5 1 -0.24 0.00 0.60 -0.23 0.00 0.57 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 -0.02 0.04 7 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 0.12 0.30 -0.14 8 1 0.03 -0.01 -0.19 0.03 -0.02 -0.22 0.05 -0.03 -0.34 9 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.02 0.04 10 1 0.03 -0.01 -0.19 -0.03 0.02 0.22 0.05 -0.03 -0.34 11 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 0.12 0.30 -0.14 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 1 -0.24 0.00 0.60 0.23 0.00 -0.57 0.00 0.00 0.00 14 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 -0.01 0.03 0.02 0.03 -0.07 -0.04 -0.12 0.30 0.14 16 1 0.03 0.01 -0.19 -0.03 -0.02 0.22 -0.05 -0.03 0.34 40 41 42 A A A Frequencies -- 3200.1158 3200.9205 3203.1453 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7238 6.7246 6.7225 IR Inten -- 0.0000 0.0000 61.9996 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 0.05 0.03 -0.34 0.05 0.03 -0.35 -0.05 -0.03 0.35 3 1 0.11 -0.30 -0.14 0.11 -0.29 -0.14 -0.11 0.28 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 -0.15 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 0.11 0.30 -0.14 -0.11 -0.29 0.14 -0.11 -0.28 0.13 8 1 0.05 -0.03 -0.34 -0.05 0.03 0.35 -0.05 0.03 0.35 9 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 10 1 -0.05 0.03 0.34 0.05 -0.03 -0.36 -0.05 0.03 0.35 11 1 -0.11 -0.30 0.14 0.11 0.29 -0.14 -0.11 -0.28 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 0.15 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 -0.11 0.30 0.14 -0.11 0.29 0.14 -0.11 0.28 0.13 16 1 -0.05 -0.03 0.34 -0.05 -0.03 0.35 -0.05 -0.03 0.35 ------------------- - 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 -- 399.68707 443.47833 733.92896 X 0.99990 0.00000 -0.01408 Y 0.00000 1.00000 0.00000 Z 0.01408 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21670 0.19531 0.11801 Rotational constants (GHZ): 4.51539 4.06951 2.45901 1 imaginary frequencies ignored. Zero-point vibrational energy 372965.6 (Joules/Mol) 89.14091 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.52 385.13 540.31 557.63 632.12 (Kelvin) 700.34 745.54 1122.48 1138.54 1191.76 1269.54 1353.03 1422.70 1424.29 1441.54 1491.76 1515.38 1518.80 1621.15 1621.91 1669.65 1813.01 1829.78 1866.33 1872.92 2071.26 2118.65 2229.46 2230.86 2239.01 2316.24 4500.82 4502.29 4506.86 4507.60 4523.50 4525.35 4599.48 4604.25 4605.40 4608.61 Zero-point correction= 0.142055 (Hartree/Particle) Thermal correction to Energy= 0.147977 Thermal correction to Enthalpy= 0.148922 Thermal correction to Gibbs Free Energy= 0.113168 Sum of electronic and zero-point Energies= -234.414928 Sum of electronic and thermal Energies= -234.409006 Sum of electronic and thermal Enthalpies= -234.408061 Sum of electronic and thermal Free Energies= -234.443815 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.857 23.284 75.249 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.080 17.322 9.753 Vibration 1 0.635 1.848 2.187 Vibration 2 0.673 1.732 1.611 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.497 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.692 Vibration 7 0.873 1.210 0.614 Q Log10(Q) Ln(Q) Total Bot 0.883766D-52 -52.053663 -119.857987 Total V=0 0.193643D+14 13.287002 30.594454 Vib (Bot) 0.234191D-64 -64.630430 -148.817064 Vib (Bot) 1 0.102855D+01 0.012227 0.028154 Vib (Bot) 2 0.722836D+00 -0.140960 -0.324573 Vib (Bot) 3 0.482958D+00 -0.316091 -0.727826 Vib (Bot) 4 0.464019D+00 -0.333464 -0.767829 Vib (Bot) 5 0.393675D+00 -0.404863 -0.932230 Vib (Bot) 6 0.341589D+00 -0.466496 -1.074147 Vib (Bot) 7 0.312023D+00 -0.505813 -1.164678 Vib (V=0) 0.513140D+01 0.710235 1.635378 Vib (V=0) 1 0.164364D+01 0.215808 0.496916 Vib (V=0) 2 0.137892D+01 0.139538 0.321297 Vib (V=0) 3 0.119516D+01 0.077426 0.178281 Vib (V=0) 4 0.118214D+01 0.072669 0.167326 Vib (V=0) 5 0.113638D+01 0.055524 0.127848 Vib (V=0) 6 0.110554D+01 0.043576 0.100337 Vib (V=0) 7 0.108937D+01 0.037176 0.085601 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129113D+06 5.110970 11.768443 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032098 -0.000081365 0.000004314 2 1 -0.000001831 -0.000005441 0.000016054 3 1 -0.000003036 -0.000010275 -0.000008458 4 6 0.000059870 0.000000033 -0.000038360 5 1 -0.000004375 -0.000000023 -0.000012957 6 6 -0.000032238 0.000081353 0.000004325 7 1 -0.000003022 0.000010280 -0.000008432 8 1 -0.000001804 0.000005432 0.000016053 9 6 0.000032278 -0.000081491 -0.000004262 10 1 0.000001781 -0.000005431 -0.000016101 11 1 0.000003033 -0.000010274 0.000008451 12 6 -0.000059929 0.000000072 0.000038355 13 1 0.000004344 0.000000002 0.000012963 14 6 0.000032185 0.000081399 -0.000004321 15 1 0.000003037 0.000010289 0.000008447 16 1 0.000001806 0.000005441 -0.000016071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081491 RMS 0.000029975 1|1|UNPC-CHWS-276|Freq|RB3LYP|6-31G(d)|C6H10|AJG110|05-Mar-2013|0||# o pt=(calcall,ts) rb3lyp/6-31g(d)||chair_TS_opt_AG_631G||0,1|C,0.9527976 137,-1.2183942017,0.2469496954|H,0.8247949661,-1.2994645918,1.32489949 5|H,1.3106301366,-2.145034436,-0.2014578626|C,1.429373409,0.0001793973 ,-0.2713203211|H,1.8133830757,0.0002283381,-1.2919787356|C,0.952491848 2,1.2186328288,0.2469510796|H,1.3100910452,2.1453632131,-0.2014563028| H,0.8244695478,1.2996703942,1.3249010213|C,-0.952496451,-1.2186331061, -0.246950659|H,-0.8244729701,-1.2996690896,-1.3249004985|H,-1.31009591 18,-2.1453642217,0.2014550314|C,-1.4293781888,-0.0001804812,0.27132211 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 05 15:01:54 2013.