Entering Link 1 = C:\G09W\l1.exe PID= 1596. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 13-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mh2710\Desktop\computatuonal module 3\chair-631-opti-freq. chk ------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- chair-631-opti-freq ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.41251 -0.00114 -0.27769 H 1.80435 -0.00157 -1.27964 C 0.9759 -1.20688 0.25687 H 1.29909 -2.12682 -0.19811 H 0.82171 -1.27828 1.31759 C 0.97804 1.20541 0.2567 H 1.30263 2.12469 -0.19864 H 0.82395 1.27743 1.31738 C -1.41249 0.00105 0.27761 H -1.80435 0.00129 1.27956 C -0.97795 -1.20542 -0.25685 H -1.30254 -2.12478 0.19833 H -0.82345 -1.27743 -1.31745 C -0.97607 1.20696 -0.25669 H -1.29923 2.12673 0.1987 H -0.82186 1.2788 -1.31737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0203 calculate D2E/DX2 analytically ! ! R7 R(3,12) 2.4571 calculate D2E/DX2 analytically ! ! R8 R(3,13) 2.3919 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.4571 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.3923 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) 2.4573 calculate D2E/DX2 analytically ! ! R15 R(6,16) 2.3922 calculate D2E/DX2 analytically ! ! R16 R(7,14) 2.4572 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.3922 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R22 R(11,13) 1.0742 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) 118.1934 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1953 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4935 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0071 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8628 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8568 calculate D2E/DX2 analytically ! ! A7 A(1,3,12) 127.334 calculate D2E/DX2 analytically ! ! A8 A(1,3,13) 90.502 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 113.8162 calculate D2E/DX2 analytically ! ! A10 A(4,3,12) 87.0798 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 85.5507 calculate D2E/DX2 analytically ! ! A12 A(5,3,12) 82.2758 calculate D2E/DX2 analytically ! ! A13 A(5,3,13) 122.6815 calculate D2E/DX2 analytically ! ! A14 A(12,3,13) 43.5911 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 119.0036 calculate D2E/DX2 analytically ! ! A16 A(1,6,8) 118.8735 calculate D2E/DX2 analytically ! ! A17 A(1,6,14) 101.8527 calculate D2E/DX2 analytically ! ! A18 A(1,6,15) 127.3272 calculate D2E/DX2 analytically ! ! A19 A(1,6,16) 90.5068 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 113.8183 calculate D2E/DX2 analytically ! ! A21 A(7,6,15) 87.0913 calculate D2E/DX2 analytically ! ! A22 A(7,6,16) 85.5445 calculate D2E/DX2 analytically ! ! A23 A(8,6,15) 82.255 calculate D2E/DX2 analytically ! ! A24 A(8,6,16) 122.6641 calculate D2E/DX2 analytically ! ! A25 A(15,6,16) 43.5879 calculate D2E/DX2 analytically ! ! A26 A(10,9,11) 118.1905 calculate D2E/DX2 analytically ! ! A27 A(10,9,14) 118.1889 calculate D2E/DX2 analytically ! ! A28 A(11,9,14) 120.5033 calculate D2E/DX2 analytically ! ! A29 A(3,11,9) 101.8474 calculate D2E/DX2 analytically ! ! A30 A(4,11,5) 43.5887 calculate D2E/DX2 analytically ! ! A31 A(4,11,9) 127.3242 calculate D2E/DX2 analytically ! ! A32 A(4,11,12) 87.0786 calculate D2E/DX2 analytically ! ! A33 A(4,11,13) 82.2517 calculate D2E/DX2 analytically ! ! A34 A(5,11,9) 90.4906 calculate D2E/DX2 analytically ! ! A35 A(5,11,12) 85.555 calculate D2E/DX2 analytically ! ! A36 A(5,11,13) 122.6536 calculate D2E/DX2 analytically ! ! A37 A(9,11,12) 119.0063 calculate D2E/DX2 analytically ! ! A38 A(9,11,13) 118.884 calculate D2E/DX2 analytically ! ! A39 A(12,11,13) 113.8148 calculate D2E/DX2 analytically ! ! A40 A(6,14,9) 101.8547 calculate D2E/DX2 analytically ! ! A41 A(7,14,8) 43.5881 calculate D2E/DX2 analytically ! ! A42 A(7,14,9) 127.3295 calculate D2E/DX2 analytically ! ! A43 A(7,14,15) 87.0922 calculate D2E/DX2 analytically ! ! A44 A(7,14,16) 82.2546 calculate D2E/DX2 analytically ! ! A45 A(8,14,9) 90.5089 calculate D2E/DX2 analytically ! ! A46 A(8,14,15) 85.5457 calculate D2E/DX2 analytically ! ! A47 A(8,14,16) 122.6639 calculate D2E/DX2 analytically ! ! A48 A(9,14,15) 119.0034 calculate D2E/DX2 analytically ! ! A49 A(9,14,16) 118.8726 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 113.8176 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.1041 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4947 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.2194 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,12) -92.3617 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,13) -67.086 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,4) 177.7899 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,5) -35.8196 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,11) 68.4664 calculate D2E/DX2 analytically ! ! D9 D(6,1,3,12) 67.324 calculate D2E/DX2 analytically ! ! D10 D(6,1,3,13) 92.5997 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) -18.0854 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -164.4934 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,14) 91.2339 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,15) 92.3888 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,16) 67.1004 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) -177.7707 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) 35.8212 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,14) -68.4515 calculate D2E/DX2 analytically ! ! D19 D(3,1,6,15) -67.2966 calculate D2E/DX2 analytically ! ! D20 D(3,1,6,16) -92.5849 calculate D2E/DX2 analytically ! ! D21 D(1,3,11,9) -54.9882 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 54.9642 calculate D2E/DX2 analytically ! ! D23 D(10,9,11,3) -91.2261 calculate D2E/DX2 analytically ! ! D24 D(10,9,11,4) -92.3658 calculate D2E/DX2 analytically ! ! D25 D(10,9,11,5) -67.0997 calculate D2E/DX2 analytically ! ! D26 D(10,9,11,12) 18.089 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,13) 164.5139 calculate D2E/DX2 analytically ! ! D28 D(14,9,11,3) 68.4602 calculate D2E/DX2 analytically ! ! D29 D(14,9,11,4) 67.3206 calculate D2E/DX2 analytically ! ! D30 D(14,9,11,5) 92.5866 calculate D2E/DX2 analytically ! ! D31 D(14,9,11,12) 177.7754 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,13) -35.7998 calculate D2E/DX2 analytically ! ! D33 D(10,9,14,6) 91.2352 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,7) 92.3907 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,8) 67.1019 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,15) -18.0866 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,16) -164.4911 calculate D2E/DX2 analytically ! ! D38 D(11,9,14,6) -68.4514 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,7) -67.296 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,8) -92.5848 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -177.7732 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 35.8222 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 1.412508 -0.001142 -0.277690 2 1 0 1.804350 -0.001572 -1.279644 3 6 0 0.975902 -1.206875 0.256865 4 1 0 1.299089 -2.126821 -0.198114 5 1 0 0.821714 -1.278280 1.317586 6 6 0 0.978037 1.205411 0.256696 7 1 0 1.302632 2.124691 -0.198642 8 1 0 0.823947 1.277426 1.317379 9 6 0 -1.412485 0.001047 0.277609 10 1 0 -1.804346 0.001288 1.279558 11 6 0 -0.977948 -1.205415 -0.256851 12 1 0 -1.302535 -2.124775 0.198330 13 1 0 -0.823450 -1.277425 -1.317448 14 6 0 -0.976065 1.206964 -0.256685 15 1 0 -1.299230 2.126727 0.198697 16 1 0 -0.821860 1.278804 -1.317371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389304 2.121307 0.000000 4 H 2.130190 2.437556 1.075991 0.000000 5 H 2.127211 3.056331 1.074245 1.801459 0.000000 6 C 1.389282 2.121307 2.412287 3.378416 2.705300 7 H 2.130138 2.437474 3.378398 4.251514 3.756387 8 H 2.127295 3.056396 2.705463 3.756511 2.555707 9 C 2.879053 3.573943 2.676546 3.479478 2.776666 10 H 3.573958 4.424049 3.199271 4.042731 2.921461 11 C 2.676749 3.199457 2.020256 2.457099 2.392268 12 H 3.479637 4.042911 2.457080 2.631657 2.545923 13 H 2.776599 2.921397 2.391883 2.545497 3.106440 14 C 2.676797 3.199642 3.146510 4.036568 3.447720 15 H 3.479697 4.043187 4.036398 5.000139 4.164659 16 H 2.776977 2.921945 3.448009 4.165266 4.022812 6 7 8 9 10 6 C 0.000000 7 H 1.075997 0.000000 8 H 1.074234 1.801476 0.000000 9 C 2.676850 3.479733 2.777030 0.000000 10 H 3.199658 4.043171 2.921966 1.075852 0.000000 11 C 3.146695 4.036588 3.448119 1.389252 2.121230 12 H 4.036651 5.000244 4.165233 2.130139 2.437419 13 H 3.447863 4.164894 4.022871 2.127360 3.056420 14 C 2.020415 2.457245 2.392214 1.389305 2.121261 15 H 2.457261 2.632027 2.545711 2.130157 2.437395 16 H 2.392217 2.545692 3.106540 2.127313 3.056365 11 12 13 14 15 11 C 0.000000 12 H 1.075997 0.000000 13 H 1.074207 1.801418 0.000000 14 C 2.412380 3.378477 2.705679 0.000000 15 H 3.378449 4.251503 3.756769 1.075998 0.000000 16 H 2.705626 3.756694 2.556229 1.074242 1.801477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412508 -0.001142 -0.277690 2 1 0 1.804350 -0.001572 -1.279644 3 6 0 0.975902 -1.206875 0.256865 4 1 0 1.299089 -2.126821 -0.198114 5 1 0 0.821714 -1.278280 1.317586 6 6 0 0.978037 1.205411 0.256696 7 1 0 1.302632 2.124691 -0.198642 8 1 0 0.823947 1.277426 1.317379 9 6 0 -1.412485 0.001047 0.277609 10 1 0 -1.804346 0.001288 1.279558 11 6 0 -0.977948 -1.205415 -0.256851 12 1 0 -1.302535 -2.124775 0.198330 13 1 0 -0.823450 -1.277425 -1.317448 14 6 0 -0.976065 1.206964 -0.256685 15 1 0 -1.299230 2.126727 0.198697 16 1 0 -0.821860 1.278804 -1.317371 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907613 4.0338660 2.4717249 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 231.7614634711 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) = -234.554471179 A.U. after 13 cycles Convg = 0.4277D-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 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. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 1.34D-01 2.09D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 2.31D-02 5.88D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 1.21D-04 3.30D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 1.62D-07 9.09D-05. 15 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.23D-10 2.08D-06. Inverted reduced A of dimension 195 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -10.18063 -10.18062 -10.16428 Alpha occ. eigenvalues -- -10.16427 -0.80947 -0.75411 -0.69867 -0.63358 Alpha occ. eigenvalues -- -0.55681 -0.54560 -0.47459 -0.45425 -0.43562 Alpha occ. eigenvalues -- -0.40536 -0.37428 -0.36276 -0.35924 -0.35144 Alpha occ. eigenvalues -- -0.33795 -0.25146 -0.19862 Alpha virt. eigenvalues -- 0.00313 0.05043 0.11106 0.11488 0.13350 Alpha virt. eigenvalues -- 0.14415 0.15287 0.15850 0.19326 0.19532 Alpha virt. eigenvalues -- 0.20365 0.20557 0.22947 0.31504 0.32010 Alpha virt. eigenvalues -- 0.36210 0.36527 0.50413 0.50719 0.51345 Alpha virt. eigenvalues -- 0.52544 0.57459 0.57528 0.60768 0.63213 Alpha virt. eigenvalues -- 0.63415 0.65705 0.67288 0.73336 0.75328 Alpha virt. eigenvalues -- 0.80035 0.81748 0.82564 0.85336 0.87111 Alpha virt. eigenvalues -- 0.87620 0.88491 0.91304 0.95032 0.95386 Alpha virt. eigenvalues -- 0.96033 0.97171 0.99105 1.07664 1.17183 Alpha virt. eigenvalues -- 1.18928 1.22737 1.23592 1.37997 1.39787 Alpha virt. eigenvalues -- 1.41911 1.54301 1.56237 1.56332 1.73335 Alpha virt. eigenvalues -- 1.74434 1.74769 1.79716 1.81800 1.90164 Alpha virt. eigenvalues -- 1.99384 2.02591 2.04834 2.07420 2.08757 Alpha virt. eigenvalues -- 2.10251 2.24501 2.27062 2.27315 2.27769 Alpha virt. eigenvalues -- 2.30198 2.30999 2.33056 2.50890 2.54258 Alpha virt. eigenvalues -- 2.60301 2.60516 2.77895 2.81347 2.86792 Alpha virt. eigenvalues -- 2.89748 4.17399 4.27039 4.28238 4.41852 Alpha virt. eigenvalues -- 4.42270 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786435 0.379948 0.566647 -0.028273 -0.033459 0.566675 2 H 0.379948 0.617812 -0.054914 -0.007554 0.005998 -0.054905 3 C 0.566647 -0.054914 5.088333 0.362197 0.377043 -0.046242 4 H -0.028273 -0.007554 0.362197 0.574634 -0.042438 0.005825 5 H -0.033459 0.005998 0.377043 -0.042438 0.571810 -0.009278 6 C 0.566675 -0.054905 -0.046242 0.005825 -0.009278 5.088237 7 H -0.028277 -0.007556 0.005826 -0.000231 -0.000096 0.362201 8 H -0.033450 0.005997 -0.009278 -0.000096 0.005324 0.377046 9 C -0.052455 -0.000374 -0.038342 0.001939 -0.006985 -0.038316 10 H -0.000374 0.000027 -0.001125 -0.000045 0.001552 -0.001120 11 C -0.038326 -0.001124 0.137387 -0.008708 -0.020638 -0.023386 12 H 0.001938 -0.000045 -0.008700 -0.000774 -0.002026 0.000595 13 H -0.006985 0.001552 -0.020651 -0.002027 0.002261 -0.000204 14 C -0.038329 -0.001122 -0.023396 0.000595 -0.000205 0.137353 15 H 0.001938 -0.000045 0.000595 -0.000002 -0.000044 -0.008696 16 H -0.006981 0.001550 -0.000205 -0.000044 0.000080 -0.020631 7 8 9 10 11 12 1 C -0.028277 -0.033450 -0.052455 -0.000374 -0.038326 0.001938 2 H -0.007556 0.005997 -0.000374 0.000027 -0.001124 -0.000045 3 C 0.005826 -0.009278 -0.038342 -0.001125 0.137387 -0.008700 4 H -0.000231 -0.000096 0.001939 -0.000045 -0.008708 -0.000774 5 H -0.000096 0.005324 -0.006985 0.001552 -0.020638 -0.002026 6 C 0.362201 0.377046 -0.038316 -0.001120 -0.023386 0.000595 7 H 0.574633 -0.042442 0.001938 -0.000045 0.000595 -0.000002 8 H -0.042442 0.571791 -0.006982 0.001550 -0.000205 -0.000044 9 C 0.001938 -0.006982 4.786368 0.379947 0.566668 -0.028269 10 H -0.000045 0.001550 0.379947 0.617818 -0.054908 -0.007557 11 C 0.000595 -0.000205 0.566668 -0.054908 5.088232 0.362200 12 H -0.000002 -0.000044 -0.028269 -0.007557 0.362200 0.574623 13 H -0.000044 0.000080 -0.033445 0.005998 0.377047 -0.042447 14 C -0.008699 -0.020635 0.566683 -0.054913 -0.046241 0.005825 15 H -0.000772 -0.002027 -0.028273 -0.007558 0.005825 -0.000231 16 H -0.002027 0.002259 -0.033451 0.005998 -0.009274 -0.000096 13 14 15 16 1 C -0.006985 -0.038329 0.001938 -0.006981 2 H 0.001552 -0.001122 -0.000045 0.001550 3 C -0.020651 -0.023396 0.000595 -0.000205 4 H -0.002027 0.000595 -0.000002 -0.000044 5 H 0.002261 -0.000205 -0.000044 0.000080 6 C -0.000204 0.137353 -0.008696 -0.020631 7 H -0.000044 -0.008699 -0.000772 -0.002027 8 H 0.000080 -0.020635 -0.002027 0.002259 9 C -0.033445 0.566683 -0.028273 -0.033451 10 H 0.005998 -0.054913 -0.007558 0.005998 11 C 0.377047 -0.046241 0.005825 -0.009274 12 H -0.042447 0.005825 -0.000231 -0.000096 13 H 0.571792 -0.009273 -0.000096 0.005320 14 C -0.009273 5.088290 0.362199 0.377044 15 H -0.000096 0.362199 0.574630 -0.042442 16 H 0.005320 0.377044 -0.042442 0.571793 Mulliken atomic charges: 1 1 C -0.036673 2 H 0.114755 3 C -0.335175 4 H 0.145003 5 H 0.151101 6 C -0.335154 7 H 0.144999 8 H 0.151112 9 C -0.036650 10 H 0.114756 11 C -0.335144 12 H 0.145010 13 H 0.151124 14 C -0.335175 15 H 0.145001 16 H 0.151110 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078081 3 C -0.039071 6 C -0.039043 9 C 0.078107 11 C -0.039010 14 C -0.039065 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.409435 2 H 0.421659 3 C -0.870218 4 H 0.496915 5 H 0.367149 6 C -0.870198 7 H 0.496896 8 H 0.367205 9 C -0.409508 10 H 0.421641 11 C -0.870075 12 H 0.496911 13 H 0.367155 14 C -0.870206 15 H 0.496899 16 H 0.367211 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012224 2 H 0.000000 3 C -0.006154 4 H 0.000000 5 H 0.000000 6 C -0.006098 7 H 0.000000 8 H 0.000000 9 C 0.012132 10 H 0.000000 11 C -0.006009 12 H 0.000000 13 H 0.000000 14 C -0.006096 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 567.5770 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1999 YY= -35.4645 ZZ= -36.1379 XY= 0.0055 XZ= -1.7063 YZ= 0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2658 YY= 2.4696 ZZ= 1.7962 XY= 0.0055 XZ= -1.7063 YZ= 0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -0.0019 ZZZ= 0.0001 XYY= -0.0002 XXY= -0.0003 XXZ= 0.0009 XZZ= 0.0007 YZZ= 0.0008 YYZ= -0.0006 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.6989 YYYY= -312.4237 ZZZZ= -90.7532 XXXY= 0.0357 XXXZ= -10.3647 YYYX= 0.0105 YYYZ= 0.0099 ZZZX= -1.5174 ZZZY= 0.0022 XXYY= -110.9236 XXZZ= -72.9725 YYZZ= -69.1450 XXYZ= 0.0019 YYXZ= -3.5251 ZZXY= 0.0008 N-N= 2.317614634711D+02 E-N=-1.005918255004D+03 KE= 2.325127531442D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.993 0.002 120.959 -11.618 0.010 77.539 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009003013 -0.000016352 0.004156025 2 1 0.002582618 -0.000000325 -0.009830310 3 6 -0.005802752 -0.002134945 -0.004177900 4 1 0.003726736 -0.008026030 -0.002750526 5 1 -0.000710439 -0.001049277 0.009241322 6 6 -0.005818711 0.002154554 -0.004203771 7 1 0.003737412 0.008018224 -0.002745462 8 1 -0.000701594 0.001044561 0.009247286 9 6 -0.009024869 0.000060917 -0.004149123 10 1 -0.002586417 -0.000001559 0.009828011 11 6 0.005860197 -0.002185457 0.004209411 12 1 -0.003742668 -0.008014977 0.002748508 13 1 0.000684551 -0.001034430 -0.009269320 14 6 0.005813789 0.002120169 0.004189584 15 1 -0.003724926 0.008020746 0.002747688 16 1 0.000704059 0.001044180 -0.009241422 ------------------------------------------------------------------- Cartesian Forces: Max 0.009830310 RMS 0.005243845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012677374 RMS 0.003465488 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 --- 0.04112 0.05685 0.06678 0.07346 0.07744 Eigenvalues --- 0.08721 0.08822 0.09133 0.09298 0.11269 Eigenvalues --- 0.11503 0.11997 0.13908 0.28116 0.28272 Eigenvalues --- 0.30285 0.31163 0.31406 0.32052 0.32925 Eigenvalues --- 0.35684 0.37418 0.37709 0.38086 0.42272 Eigenvalues --- 0.49320 0.52017 Eigenvectors required to have negative eigenvalues: R6 R13 R14 R16 R7 1 0.35928 -0.35927 -0.22688 -0.22687 0.22684 R9 R10 R15 R17 R8 1 0.22684 0.13751 -0.13746 -0.13745 0.13743 RFO step: Lambda0=3.092163293D-09 Lambda=-4.41906430D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01403625 RMS(Int)= 0.00039051 Iteration 2 RMS(Cart)= 0.00022281 RMS(Int)= 0.00021636 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00021636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.01010 0.00000 0.02602 0.02602 2.05908 R2 2.62540 0.01264 0.00000 0.02793 0.02793 2.65334 R3 2.62536 0.01265 0.00000 0.02799 0.02798 2.65335 R4 2.03333 0.00668 0.00000 0.02390 0.02397 2.05730 R5 2.03003 0.00792 0.00000 0.02474 0.02475 2.05478 R6 3.81773 -0.00205 0.00000 -0.04089 -0.04106 3.77667 R7 4.64321 0.00272 0.00000 0.01600 0.01597 4.65918 R8 4.52000 0.00098 0.00000 -0.00339 -0.00332 4.51668 R9 4.64324 0.00272 0.00000 0.01592 0.01589 4.65914 R10 4.52073 0.00097 0.00000 -0.00401 -0.00395 4.51678 R11 2.03334 0.00667 0.00000 0.02389 0.02396 2.05730 R12 2.03001 0.00793 0.00000 0.02476 0.02477 2.05478 R13 3.81803 -0.00205 0.00000 -0.04119 -0.04136 3.77667 R14 4.64355 0.00272 0.00000 0.01566 0.01563 4.65918 R15 4.52064 0.00097 0.00000 -0.00399 -0.00393 4.51671 R16 4.64352 0.00272 0.00000 0.01571 0.01568 4.65920 R17 4.52063 0.00097 0.00000 -0.00394 -0.00387 4.51675 R18 2.03307 0.01010 0.00000 0.02601 0.02601 2.05908 R19 2.62531 0.01268 0.00000 0.02803 0.02803 2.65333 R20 2.62541 0.01262 0.00000 0.02794 0.02794 2.65335 R21 2.03334 0.00667 0.00000 0.02389 0.02396 2.05730 R22 2.02996 0.00794 0.00000 0.02480 0.02481 2.05477 R23 2.03334 0.00667 0.00000 0.02389 0.02396 2.05730 R24 2.03002 0.00792 0.00000 0.02474 0.02475 2.05477 A1 2.06286 -0.00006 0.00000 -0.00570 -0.00599 2.05687 A2 2.06290 -0.00006 0.00000 -0.00573 -0.00602 2.05688 A3 2.10301 -0.00005 0.00000 -0.00394 -0.00450 2.09850 A4 2.07707 0.00102 0.00000 -0.00598 -0.00654 2.07053 A5 2.07455 -0.00017 0.00000 -0.00944 -0.00988 2.06467 A6 1.77774 0.00062 0.00000 0.01930 0.01934 1.79707 A7 2.22240 0.00189 0.00000 0.02111 0.02100 2.24340 A8 1.57956 -0.00022 0.00000 0.01893 0.01903 1.59858 A9 1.98647 -0.00099 0.00000 -0.01520 -0.01574 1.97073 A10 1.51983 -0.00122 0.00000 0.01833 0.01824 1.53807 A11 1.49314 -0.00022 0.00000 0.01837 0.01839 1.51153 A12 1.43598 -0.00102 0.00000 0.00921 0.00933 1.44531 A13 2.14120 0.00100 0.00000 0.01635 0.01627 2.15747 A14 0.76081 0.00229 0.00000 0.00440 0.00418 0.76499 A15 2.07700 0.00103 0.00000 -0.00594 -0.00650 2.07050 A16 2.07473 -0.00018 0.00000 -0.00963 -0.01007 2.06466 A17 1.77766 0.00063 0.00000 0.01940 0.01943 1.79710 A18 2.22228 0.00190 0.00000 0.02125 0.02114 2.24342 A19 1.57964 -0.00021 0.00000 0.01895 0.01904 1.59868 A20 1.98650 -0.00099 0.00000 -0.01523 -0.01577 1.97073 A21 1.52003 -0.00123 0.00000 0.01822 0.01814 1.53817 A22 1.49303 -0.00022 0.00000 0.01845 0.01847 1.51150 A23 1.43562 -0.00102 0.00000 0.00949 0.00961 1.44523 A24 2.14089 0.00100 0.00000 0.01662 0.01654 2.15743 A25 0.76075 0.00228 0.00000 0.00445 0.00423 0.76499 A26 2.06281 -0.00006 0.00000 -0.00565 -0.00594 2.05687 A27 2.06279 -0.00005 0.00000 -0.00563 -0.00592 2.05687 A28 2.10318 -0.00007 0.00000 -0.00410 -0.00466 2.09852 A29 1.77757 0.00063 0.00000 0.01945 0.01949 1.79706 A30 0.76077 0.00228 0.00000 0.00443 0.00422 0.76498 A31 2.22223 0.00190 0.00000 0.02128 0.02117 2.24340 A32 1.51981 -0.00122 0.00000 0.01837 0.01828 1.53809 A33 1.43556 -0.00101 0.00000 0.00957 0.00969 1.44525 A34 1.57936 -0.00021 0.00000 0.01913 0.01922 1.59858 A35 1.49322 -0.00022 0.00000 0.01833 0.01835 1.51157 A36 2.14071 0.00100 0.00000 0.01677 0.01669 2.15740 A37 2.07705 0.00103 0.00000 -0.00596 -0.00653 2.07052 A38 2.07492 -0.00020 0.00000 -0.00978 -0.01023 2.06469 A39 1.98644 -0.00098 0.00000 -0.01516 -0.01571 1.97074 A40 1.77770 0.00063 0.00000 0.01937 0.01941 1.79711 A41 0.76076 0.00228 0.00000 0.00444 0.00423 0.76498 A42 2.22232 0.00190 0.00000 0.02122 0.02111 2.24343 A43 1.52005 -0.00123 0.00000 0.01820 0.01812 1.53816 A44 1.43561 -0.00102 0.00000 0.00947 0.00959 1.44521 A45 1.57968 -0.00021 0.00000 0.01892 0.01901 1.59869 A46 1.49305 -0.00022 0.00000 0.01843 0.01844 1.51150 A47 2.14089 0.00100 0.00000 0.01659 0.01651 2.15740 A48 2.07700 0.00102 0.00000 -0.00593 -0.00650 2.07051 A49 2.07472 -0.00018 0.00000 -0.00960 -0.01004 2.06468 A50 1.98649 -0.00098 0.00000 -0.01522 -0.01576 1.97073 D1 0.31598 0.00068 0.00000 0.05209 0.05193 0.36791 D2 2.87097 0.00010 0.00000 -0.00895 -0.00874 2.86224 D3 -1.59208 -0.00064 0.00000 0.01312 0.01305 -1.57903 D4 -1.61202 -0.00015 0.00000 0.01160 0.01154 -1.60047 D5 -1.17087 0.00108 0.00000 0.02032 0.02034 -1.15053 D6 3.10302 0.00011 0.00000 0.00264 0.00251 3.10553 D7 -0.62517 -0.00047 0.00000 -0.05840 -0.05815 -0.68332 D8 1.19496 -0.00120 0.00000 -0.03633 -0.03637 1.15859 D9 1.17503 -0.00072 0.00000 -0.03785 -0.03788 1.13715 D10 1.61617 0.00052 0.00000 -0.02912 -0.02908 1.58709 D11 -0.31565 -0.00068 0.00000 -0.05239 -0.05223 -0.36788 D12 -2.87095 -0.00010 0.00000 0.00901 0.00879 -2.86216 D13 1.59233 0.00064 0.00000 -0.01329 -0.01322 1.57911 D14 1.61249 0.00015 0.00000 -0.01189 -0.01183 1.60066 D15 1.17112 -0.00109 0.00000 -0.02053 -0.02054 1.15058 D16 -3.10268 -0.00012 0.00000 -0.00295 -0.00282 -3.10550 D17 0.62520 0.00047 0.00000 0.05846 0.05821 0.68340 D18 -1.19470 0.00120 0.00000 0.03615 0.03619 -1.15851 D19 -1.17455 0.00072 0.00000 0.03755 0.03758 -1.13697 D20 -1.61591 -0.00052 0.00000 0.02891 0.02887 -1.58704 D21 -0.95972 0.00044 0.00000 0.01134 0.01158 -0.94815 D22 0.95931 -0.00043 0.00000 -0.01110 -0.01134 0.94797 D23 -1.59220 -0.00064 0.00000 0.01319 0.01312 -1.57908 D24 -1.61209 -0.00016 0.00000 0.01162 0.01157 -1.60052 D25 -1.17111 0.00109 0.00000 0.02050 0.02052 -1.15059 D26 0.31571 0.00068 0.00000 0.05233 0.05217 0.36789 D27 2.87131 0.00009 0.00000 -0.00928 -0.00905 2.86225 D28 1.19486 -0.00120 0.00000 -0.03625 -0.03629 1.15856 D29 1.17497 -0.00072 0.00000 -0.03782 -0.03785 1.13712 D30 1.61594 0.00052 0.00000 -0.02894 -0.02889 1.58705 D31 3.10277 0.00012 0.00000 0.00289 0.00276 3.10553 D32 -0.62482 -0.00047 0.00000 -0.05872 -0.05847 -0.68329 D33 1.59235 0.00064 0.00000 -0.01328 -0.01321 1.57915 D34 1.61252 0.00015 0.00000 -0.01188 -0.01183 1.60069 D35 1.17115 -0.00108 0.00000 -0.02051 -0.02052 1.15062 D36 -0.31567 -0.00068 0.00000 -0.05232 -0.05217 -0.36784 D37 -2.87091 -0.00009 0.00000 0.00899 0.00877 -2.86214 D38 -1.19470 0.00120 0.00000 0.03617 0.03621 -1.15849 D39 -1.17454 0.00072 0.00000 0.03756 0.03759 -1.13695 D40 -1.61591 -0.00052 0.00000 0.02894 0.02889 -1.58702 D41 -3.10273 -0.00011 0.00000 -0.00288 -0.00275 -3.10548 D42 0.62522 0.00047 0.00000 0.05844 0.05819 0.68341 Item Value Threshold Converged? Maximum Force 0.012677 0.000450 NO RMS Force 0.003465 0.000300 NO Maximum Displacement 0.037389 0.001800 NO RMS Displacement 0.013933 0.001200 NO Predicted change in Energy=-2.356786D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428893 -0.001142 -0.275250 2 1 0 1.818349 -0.001515 -1.292890 3 6 0 0.966415 -1.218157 0.250532 4 1 0 1.314547 -2.146547 -0.199035 5 1 0 0.826512 -1.294993 1.326093 6 6 0 0.968354 1.216674 0.250391 7 1 0 1.317956 2.144441 -0.199321 8 1 0 0.828647 1.293879 1.325951 9 6 0 -1.428869 0.001109 0.275266 10 1 0 -1.818360 0.001405 1.292893 11 6 0 -0.968305 -1.216663 -0.250437 12 1 0 -1.317911 -2.144473 0.199182 13 1 0 -0.828463 -1.293793 -1.325981 14 6 0 -0.966408 1.218179 -0.250414 15 1 0 -1.314544 2.146513 0.199268 16 1 0 -0.826552 1.295136 -1.325972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089618 0.000000 3 C 1.404085 2.141999 0.000000 4 H 2.149801 2.459979 1.088675 0.000000 5 H 2.145044 3.084785 1.087340 1.813653 0.000000 6 C 1.404090 2.142006 2.434831 3.410731 2.736005 7 H 2.149790 2.459962 3.410719 4.290989 3.794484 8 H 2.145045 3.084782 2.736024 3.794497 2.588873 9 C 2.910305 3.606042 2.687863 3.516207 2.805505 10 H 3.606068 4.462279 3.213848 4.081010 2.945691 11 C 2.687874 3.213835 1.998528 2.465510 2.390178 12 H 3.516232 4.081014 2.465532 2.662408 2.567118 13 H 2.805466 2.945622 2.390126 2.567038 3.126090 14 C 2.687904 3.213920 3.149998 4.065314 3.466406 15 H 3.516254 4.081124 4.065268 5.049864 4.206878 16 H 2.805600 2.945827 3.466517 4.207074 4.058921 6 7 8 9 10 6 C 0.000000 7 H 1.088675 0.000000 8 H 1.087340 1.813652 0.000000 9 C 2.687916 3.516269 2.805632 0.000000 10 H 3.213948 4.081149 2.945883 1.089618 0.000000 11 C 3.150016 4.065294 3.466533 1.404083 2.141996 12 H 4.065333 5.049889 4.207087 2.149795 2.459968 13 H 3.466402 4.206890 4.058916 2.145052 3.084790 14 C 1.998527 2.465540 2.390163 1.404090 2.141999 15 H 2.465530 2.662505 2.567036 2.149791 2.459946 16 H 2.390139 2.567017 3.126081 2.145054 3.084781 11 12 13 14 15 11 C 0.000000 12 H 1.088675 0.000000 13 H 1.087336 1.813652 0.000000 14 C 2.434843 3.410736 2.736033 0.000000 15 H 3.410728 4.290987 3.794517 1.088676 0.000000 16 H 2.736056 3.794527 2.588930 1.087340 1.813652 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430318 -0.000181 -0.267688 2 1 0 1.825162 -0.000269 -1.283250 3 6 0 0.965875 -1.217516 0.255611 4 1 0 1.317005 -2.145663 -0.192121 5 1 0 0.820324 -1.294471 1.330415 6 6 0 0.966184 1.217314 0.255528 7 1 0 1.317543 2.145325 -0.192307 8 1 0 0.820727 1.294401 1.330334 9 6 0 -1.430322 0.000145 0.267673 10 1 0 -1.825202 0.000157 1.283221 11 6 0 -0.966164 -1.217306 -0.255605 12 1 0 -1.317527 -2.145360 0.192136 13 1 0 -0.820572 -1.294318 -1.330394 14 6 0 -0.965897 1.217537 -0.255525 15 1 0 -1.317033 2.145627 0.192323 16 1 0 -0.820394 1.294612 -1.330325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5166648 4.0181032 2.4439381 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 230.1926231071 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) = -234.556886011 A.U. after 11 cycles Convg = 0.7048D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001915813 -0.000001020 0.001129622 2 1 -0.000225544 0.000000216 -0.000634379 3 6 -0.001438533 -0.000240149 -0.000844730 4 1 0.000335728 -0.000417070 -0.000117694 5 1 0.000146446 -0.000070139 0.000495776 6 6 -0.001440759 0.000239588 -0.000844643 7 1 0.000334726 0.000417586 -0.000117281 8 1 0.000146134 0.000069801 0.000496219 9 6 -0.001917721 0.000004907 -0.001128648 10 1 0.000225713 -0.000000866 0.000634486 11 6 0.001442956 -0.000241519 0.000847927 12 1 -0.000335712 -0.000417030 0.000117650 13 1 -0.000149637 -0.000069479 -0.000498914 14 6 0.001442743 0.000238465 0.000844341 15 1 -0.000335124 0.000417251 0.000116628 16 1 -0.000147229 0.000069459 -0.000496358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001917721 RMS 0.000714398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000817877 RMS 0.000226814 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01879 0.00468 0.00598 0.00601 0.00684 Eigenvalues --- 0.01413 0.01467 0.01658 0.01741 0.01964 Eigenvalues --- 0.02004 0.02193 0.02230 0.02261 0.02435 Eigenvalues --- 0.04111 0.05687 0.06674 0.07341 0.07737 Eigenvalues --- 0.08714 0.08818 0.09130 0.09294 0.11262 Eigenvalues --- 0.11483 0.11976 0.13899 0.28114 0.28270 Eigenvalues --- 0.30282 0.30958 0.31401 0.32046 0.32921 Eigenvalues --- 0.35663 0.37411 0.37708 0.38027 0.42267 Eigenvalues --- 0.49320 0.51678 Eigenvectors required to have negative eigenvalues: R6 R13 R14 R16 R7 1 -0.36175 0.36171 0.22709 0.22708 -0.22705 R9 R10 R15 R17 R8 1 -0.22705 -0.13779 0.13773 0.13772 -0.13771 RFO step: Lambda0=1.104637215D-13 Lambda=-1.63102025D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00518522 RMS(Int)= 0.00008275 Iteration 2 RMS(Cart)= 0.00005301 RMS(Int)= 0.00005486 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05908 0.00051 0.00000 0.00187 0.00187 2.06095 R2 2.65334 0.00082 0.00000 0.00528 0.00528 2.65862 R3 2.65335 0.00082 0.00000 0.00528 0.00528 2.65862 R4 2.05730 0.00040 0.00000 0.00222 0.00221 2.05951 R5 2.05478 0.00042 0.00000 0.00225 0.00224 2.05701 R6 3.77667 -0.00031 0.00000 -0.04724 -0.04726 3.72941 R7 4.65918 0.00011 0.00000 -0.02996 -0.02996 4.62922 R8 4.51668 0.00002 0.00000 -0.02452 -0.02451 4.49217 R9 4.65914 0.00011 0.00000 -0.02991 -0.02991 4.62923 R10 4.51678 0.00002 0.00000 -0.02461 -0.02460 4.49218 R11 2.05730 0.00040 0.00000 0.00221 0.00221 2.05951 R12 2.05478 0.00042 0.00000 0.00225 0.00224 2.05701 R13 3.77667 -0.00031 0.00000 -0.04725 -0.04726 3.72941 R14 4.65918 0.00011 0.00000 -0.02996 -0.02996 4.62922 R15 4.51671 0.00002 0.00000 -0.02455 -0.02454 4.49217 R16 4.65920 0.00011 0.00000 -0.02999 -0.02999 4.62921 R17 4.51675 0.00002 0.00000 -0.02460 -0.02459 4.49216 R18 2.05908 0.00051 0.00000 0.00187 0.00187 2.06095 R19 2.65333 0.00082 0.00000 0.00529 0.00529 2.65862 R20 2.65335 0.00082 0.00000 0.00528 0.00528 2.65862 R21 2.05730 0.00040 0.00000 0.00222 0.00221 2.05951 R22 2.05477 0.00042 0.00000 0.00226 0.00225 2.05701 R23 2.05730 0.00040 0.00000 0.00221 0.00221 2.05951 R24 2.05477 0.00042 0.00000 0.00225 0.00224 2.05701 A1 2.05687 -0.00005 0.00000 -0.00301 -0.00311 2.05376 A2 2.05688 -0.00005 0.00000 -0.00301 -0.00312 2.05376 A3 2.09850 0.00002 0.00000 -0.00403 -0.00420 2.09430 A4 2.07053 0.00002 0.00000 -0.00545 -0.00555 2.06498 A5 2.06467 -0.00007 0.00000 -0.00478 -0.00492 2.05975 A6 1.79707 0.00009 0.00000 0.00977 0.00979 1.80686 A7 2.24340 0.00016 0.00000 0.01258 0.01261 2.25600 A8 1.59858 0.00006 0.00000 0.00984 0.00988 1.60846 A9 1.97073 -0.00008 0.00000 -0.00598 -0.00612 1.96461 A10 1.53807 0.00002 0.00000 0.00583 0.00583 1.54390 A11 1.51153 0.00004 0.00000 0.00324 0.00324 1.51477 A12 1.44531 0.00000 0.00000 0.00570 0.00570 1.45101 A13 2.15747 0.00013 0.00000 0.01170 0.01170 2.16916 A14 0.76499 0.00013 0.00000 0.00410 0.00408 0.76907 A15 2.07050 0.00002 0.00000 -0.00543 -0.00552 2.06498 A16 2.06466 -0.00007 0.00000 -0.00477 -0.00491 2.05975 A17 1.79710 0.00009 0.00000 0.00975 0.00977 1.80687 A18 2.24342 0.00016 0.00000 0.01257 0.01259 2.25602 A19 1.59868 0.00006 0.00000 0.00977 0.00980 1.60849 A20 1.97073 -0.00008 0.00000 -0.00598 -0.00611 1.96462 A21 1.53817 0.00001 0.00000 0.00574 0.00574 1.54391 A22 1.51150 0.00004 0.00000 0.00325 0.00325 1.51475 A23 1.44523 0.00000 0.00000 0.00575 0.00576 1.45099 A24 2.15743 0.00013 0.00000 0.01172 0.01172 2.16915 A25 0.76499 0.00013 0.00000 0.00410 0.00408 0.76907 A26 2.05687 -0.00005 0.00000 -0.00301 -0.00311 2.05376 A27 2.05687 -0.00005 0.00000 -0.00300 -0.00310 2.05376 A28 2.09852 0.00002 0.00000 -0.00405 -0.00422 2.09431 A29 1.79706 0.00009 0.00000 0.00978 0.00980 1.80686 A30 0.76498 0.00013 0.00000 0.00410 0.00408 0.76907 A31 2.24340 0.00016 0.00000 0.01259 0.01261 2.25601 A32 1.53809 0.00001 0.00000 0.00581 0.00580 1.54389 A33 1.44525 0.00000 0.00000 0.00575 0.00575 1.45100 A34 1.59858 0.00006 0.00000 0.00985 0.00989 1.60847 A35 1.51157 0.00004 0.00000 0.00320 0.00320 1.51477 A36 2.15740 0.00013 0.00000 0.01176 0.01175 2.16915 A37 2.07052 0.00002 0.00000 -0.00544 -0.00554 2.06498 A38 2.06469 -0.00007 0.00000 -0.00480 -0.00494 2.05975 A39 1.97074 -0.00008 0.00000 -0.00599 -0.00612 1.96461 A40 1.79711 0.00009 0.00000 0.00974 0.00976 1.80687 A41 0.76498 0.00013 0.00000 0.00411 0.00409 0.76907 A42 2.24343 0.00016 0.00000 0.01256 0.01258 2.25601 A43 1.53816 0.00001 0.00000 0.00575 0.00575 1.54391 A44 1.44521 0.00000 0.00000 0.00578 0.00578 1.45099 A45 1.59869 0.00006 0.00000 0.00975 0.00979 1.60848 A46 1.51150 0.00004 0.00000 0.00326 0.00326 1.51475 A47 2.15740 0.00013 0.00000 0.01176 0.01175 2.16915 A48 2.07051 0.00002 0.00000 -0.00543 -0.00553 2.06498 A49 2.06468 -0.00007 0.00000 -0.00479 -0.00493 2.05975 A50 1.97073 -0.00008 0.00000 -0.00598 -0.00611 1.96462 D1 0.36791 0.00022 0.00000 0.02309 0.02305 0.39096 D2 2.86224 -0.00003 0.00000 -0.00526 -0.00522 2.85701 D3 -1.57903 0.00004 0.00000 0.01044 0.01044 -1.56859 D4 -1.60047 0.00003 0.00000 0.00818 0.00814 -1.59233 D5 -1.15053 0.00014 0.00000 0.01403 0.01406 -1.13648 D6 3.10553 -0.00001 0.00000 -0.00488 -0.00490 3.10064 D7 -0.68332 -0.00025 0.00000 -0.03322 -0.03317 -0.71649 D8 1.15859 -0.00018 0.00000 -0.01752 -0.01750 1.14109 D9 1.13715 -0.00019 0.00000 -0.01979 -0.01980 1.11735 D10 1.58709 -0.00008 0.00000 -0.01393 -0.01389 1.57321 D11 -0.36788 -0.00022 0.00000 -0.02311 -0.02307 -0.39094 D12 -2.86216 0.00002 0.00000 0.00519 0.00516 -2.85700 D13 1.57911 -0.00004 0.00000 -0.01051 -0.01051 1.56860 D14 1.60066 -0.00003 0.00000 -0.00833 -0.00829 1.59236 D15 1.15058 -0.00014 0.00000 -0.01408 -0.01410 1.13648 D16 -3.10550 0.00001 0.00000 0.00486 0.00488 -3.10063 D17 0.68340 0.00025 0.00000 0.03315 0.03310 0.71650 D18 -1.15851 0.00018 0.00000 0.01745 0.01743 -1.14108 D19 -1.13697 0.00019 0.00000 0.01964 0.01965 -1.11732 D20 -1.58704 0.00008 0.00000 0.01389 0.01384 -1.57320 D21 -0.94815 0.00010 0.00000 0.00431 0.00433 -0.94382 D22 0.94797 -0.00010 0.00000 -0.00417 -0.00419 0.94378 D23 -1.57908 0.00004 0.00000 0.01049 0.01049 -1.56859 D24 -1.60052 0.00003 0.00000 0.00822 0.00819 -1.59233 D25 -1.15059 0.00014 0.00000 0.01409 0.01411 -1.13648 D26 0.36789 0.00022 0.00000 0.02311 0.02307 0.39095 D27 2.86225 -0.00003 0.00000 -0.00527 -0.00524 2.85701 D28 1.15856 -0.00018 0.00000 -0.01750 -0.01747 1.14109 D29 1.13712 -0.00019 0.00000 -0.01976 -0.01977 1.11735 D30 1.58705 -0.00008 0.00000 -0.01389 -0.01385 1.57320 D31 3.10553 -0.00001 0.00000 -0.00487 -0.00489 3.10063 D32 -0.68329 -0.00025 0.00000 -0.03325 -0.03320 -0.71649 D33 1.57915 -0.00004 0.00000 -0.01054 -0.01054 1.56861 D34 1.60069 -0.00003 0.00000 -0.00836 -0.00832 1.59237 D35 1.15062 -0.00014 0.00000 -0.01411 -0.01414 1.13649 D36 -0.36784 -0.00022 0.00000 -0.02315 -0.02311 -0.39094 D37 -2.86214 0.00003 0.00000 0.00518 0.00515 -2.85699 D38 -1.15849 0.00018 0.00000 0.01744 0.01742 -1.14107 D39 -1.13695 0.00019 0.00000 0.01963 0.01964 -1.11731 D40 -1.58702 0.00008 0.00000 0.01387 0.01382 -1.57319 D41 -3.10548 0.00001 0.00000 0.00484 0.00486 -3.10062 D42 0.68341 0.00025 0.00000 0.03316 0.03311 0.71651 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.023021 0.001800 NO RMS Displacement 0.005183 0.001200 NO Predicted change in Energy=-8.361865D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429738 -0.001133 -0.271771 2 1 0 1.814467 -0.001467 -1.292266 3 6 0 0.954257 -1.219105 0.247627 4 1 0 1.310154 -2.146425 -0.200904 5 1 0 0.824350 -1.299368 1.325387 6 6 0 0.956172 1.217620 0.247549 7 1 0 1.313519 2.144348 -0.201050 8 1 0 0.826403 1.298160 1.325306 9 6 0 -1.429708 0.001132 0.271803 10 1 0 -1.814441 0.001451 1.292296 11 6 0 -0.956136 -1.217613 -0.247531 12 1 0 -1.313489 -2.144349 0.201046 13 1 0 -0.826348 -1.298136 -1.325287 14 6 0 -0.954226 1.219115 -0.247575 15 1 0 -1.310119 2.146423 0.200981 16 1 0 -0.824334 1.299400 -1.325336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090608 0.000000 3 C 1.406881 2.143332 0.000000 4 H 2.149790 2.458911 1.089846 0.000000 5 H 2.145420 3.084961 1.088524 1.811926 0.000000 6 C 1.406883 2.143332 2.436726 3.412215 2.741230 7 H 2.149790 2.458907 3.412213 4.290774 3.798484 8 H 2.145421 3.084961 2.741234 3.798486 2.597529 9 C 2.910655 3.601526 2.678218 3.513160 2.807510 10 H 3.601529 4.455215 3.201059 4.075059 2.942183 11 C 2.678210 3.201050 1.973521 2.449681 2.377159 12 H 3.513151 4.075050 2.449677 2.654256 2.559002 13 H 2.807497 2.942167 2.377154 2.558999 3.122640 14 C 2.678223 3.201072 3.135674 4.056655 3.461257 15 H 3.513163 4.075078 4.056643 5.045382 4.206391 16 H 2.807531 2.942214 3.461281 4.206435 4.061784 6 7 8 9 10 6 C 0.000000 7 H 1.089845 0.000000 8 H 1.088525 1.811927 0.000000 9 C 2.678218 3.513155 2.807523 0.000000 10 H 3.201071 4.075074 2.942210 1.090607 0.000000 11 C 3.135663 4.056633 3.461268 1.406882 2.143331 12 H 4.056644 5.045372 4.206420 2.149791 2.458909 13 H 3.461246 4.206381 4.061771 2.145422 3.084962 14 C 1.973518 2.449672 2.377151 1.406882 2.143333 15 H 2.449677 2.654263 2.558981 2.149789 2.458905 16 H 2.377153 2.558979 3.122633 2.145421 3.084960 11 12 13 14 15 11 C 0.000000 12 H 1.089846 0.000000 13 H 1.088525 1.811926 0.000000 14 C 2.436728 3.412216 2.741235 0.000000 15 H 3.412214 4.290774 3.798489 1.089845 0.000000 16 H 2.741239 3.798490 2.597537 1.088525 1.811927 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431633 0.000139 -0.261542 2 1 0 1.823661 0.000173 -1.279254 3 6 0 0.953524 -1.218268 0.254414 4 1 0 1.313447 -2.145260 -0.191574 5 1 0 0.815972 -1.298674 1.331215 6 6 0 0.953278 1.218458 0.254398 7 1 0 1.313007 2.145514 -0.191613 8 1 0 0.815722 1.298855 1.331199 9 6 0 -1.431634 -0.000146 0.261539 10 1 0 -1.823666 -0.000195 1.279250 11 6 0 -0.953274 -1.218456 -0.254414 12 1 0 -1.313009 -2.145521 0.191574 13 1 0 -0.815699 -1.298837 -1.331214 14 6 0 -0.953526 1.218272 -0.254396 15 1 0 -1.313444 2.145252 0.191618 16 1 0 -0.815989 1.298700 -1.331197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5152651 4.0593241 2.4558659 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 230.5237112589 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) = -234.556980296 A.U. after 11 cycles Convg = 0.1717D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000263069 0.000000991 0.000010802 2 1 -0.000079608 -0.000000091 0.000041478 3 6 -0.000211505 -0.000179212 -0.000077468 4 1 -0.000012940 0.000023209 0.000017378 5 1 0.000016018 -0.000007974 -0.000022783 6 6 -0.000211337 0.000178821 -0.000076809 7 1 -0.000012417 -0.000022959 0.000017679 8 1 0.000016285 0.000007954 -0.000023226 9 6 -0.000262680 -0.000000214 -0.000010747 10 1 0.000079631 -0.000000094 -0.000041361 11 6 0.000210524 -0.000179258 0.000076609 12 1 0.000012628 0.000023216 -0.000017406 13 1 -0.000016393 -0.000007782 0.000023543 14 6 0.000212155 0.000178294 0.000076919 15 1 0.000012623 -0.000022890 -0.000017649 16 1 -0.000016052 0.000007988 0.000023042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263069 RMS 0.000101286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000163310 RMS 0.000035834 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01878 0.00403 0.00597 0.00601 0.00684 Eigenvalues --- 0.01413 0.01467 0.01658 0.01741 0.01951 Eigenvalues --- 0.02003 0.02192 0.02229 0.02261 0.02434 Eigenvalues --- 0.04110 0.05684 0.06669 0.07334 0.07730 Eigenvalues --- 0.08704 0.08813 0.09124 0.09289 0.11254 Eigenvalues --- 0.11453 0.11946 0.13885 0.28109 0.28266 Eigenvalues --- 0.30280 0.30959 0.31395 0.32041 0.32916 Eigenvalues --- 0.35654 0.37403 0.37708 0.38024 0.42263 Eigenvalues --- 0.49318 0.51593 Eigenvectors required to have negative eigenvalues: R6 R13 R14 R16 R7 1 -0.36237 0.36236 0.22698 0.22698 -0.22693 R9 R10 R15 R17 R8 1 -0.22693 -0.13813 0.13808 0.13808 -0.13806 RFO step: Lambda0=1.424596552D-12 Lambda=-5.63873810D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00139203 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06095 -0.00007 0.00000 -0.00013 -0.00013 2.06082 R2 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R3 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R4 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R5 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R6 3.72941 -0.00004 0.00000 -0.01136 -0.01136 3.71805 R7 4.62922 -0.00003 0.00000 -0.00846 -0.00846 4.62076 R8 4.49217 -0.00002 0.00000 -0.00679 -0.00679 4.48538 R9 4.62923 -0.00003 0.00000 -0.00846 -0.00846 4.62077 R10 4.49218 -0.00002 0.00000 -0.00679 -0.00679 4.48539 R11 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R12 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R13 3.72941 -0.00004 0.00000 -0.01135 -0.01135 3.71806 R14 4.62922 -0.00003 0.00000 -0.00845 -0.00845 4.62077 R15 4.49217 -0.00002 0.00000 -0.00678 -0.00678 4.48539 R16 4.62921 -0.00003 0.00000 -0.00845 -0.00845 4.62076 R17 4.49216 -0.00002 0.00000 -0.00678 -0.00678 4.48538 R18 2.06095 -0.00007 0.00000 -0.00013 -0.00013 2.06082 R19 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R20 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R21 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R22 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R23 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R24 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 A1 2.05376 -0.00002 0.00000 -0.00063 -0.00064 2.05313 A2 2.05376 -0.00002 0.00000 -0.00063 -0.00064 2.05312 A3 2.09430 0.00004 0.00000 -0.00076 -0.00076 2.09354 A4 2.06498 0.00001 0.00000 -0.00107 -0.00107 2.06391 A5 2.05975 -0.00001 0.00000 -0.00088 -0.00088 2.05887 A6 1.80686 0.00000 0.00000 0.00192 0.00192 1.80878 A7 2.25600 0.00000 0.00000 0.00268 0.00268 2.25869 A8 1.60846 0.00001 0.00000 0.00198 0.00198 1.61044 A9 1.96461 -0.00002 0.00000 -0.00121 -0.00122 1.96340 A10 1.54390 0.00001 0.00000 0.00085 0.00085 1.54475 A11 1.51477 0.00000 0.00000 0.00015 0.00015 1.51492 A12 1.45101 0.00001 0.00000 0.00092 0.00091 1.45192 A13 2.16916 0.00001 0.00000 0.00244 0.00244 2.17160 A14 0.76907 0.00000 0.00000 0.00108 0.00108 0.77015 A15 2.06498 0.00001 0.00000 -0.00107 -0.00107 2.06391 A16 2.05975 -0.00001 0.00000 -0.00087 -0.00088 2.05887 A17 1.80687 0.00000 0.00000 0.00190 0.00190 1.80878 A18 2.25602 0.00000 0.00000 0.00267 0.00267 2.25869 A19 1.60849 0.00001 0.00000 0.00195 0.00195 1.61044 A20 1.96462 -0.00002 0.00000 -0.00121 -0.00122 1.96340 A21 1.54391 0.00001 0.00000 0.00084 0.00084 1.54475 A22 1.51475 0.00000 0.00000 0.00017 0.00016 1.51492 A23 1.45099 0.00001 0.00000 0.00093 0.00093 1.45192 A24 2.16915 0.00001 0.00000 0.00245 0.00245 2.17160 A25 0.76907 0.00000 0.00000 0.00107 0.00107 0.77014 A26 2.05376 -0.00002 0.00000 -0.00063 -0.00064 2.05312 A27 2.05376 -0.00002 0.00000 -0.00063 -0.00064 2.05313 A28 2.09431 0.00004 0.00000 -0.00076 -0.00077 2.09354 A29 1.80686 0.00000 0.00000 0.00191 0.00191 1.80878 A30 0.76907 0.00000 0.00000 0.00108 0.00108 0.77014 A31 2.25601 0.00000 0.00000 0.00268 0.00268 2.25869 A32 1.54389 0.00001 0.00000 0.00085 0.00085 1.54475 A33 1.45100 0.00001 0.00000 0.00092 0.00092 1.45192 A34 1.60847 0.00001 0.00000 0.00197 0.00197 1.61044 A35 1.51477 0.00000 0.00000 0.00015 0.00015 1.51492 A36 2.16915 0.00001 0.00000 0.00245 0.00245 2.17160 A37 2.06498 0.00001 0.00000 -0.00107 -0.00107 2.06391 A38 2.05975 -0.00001 0.00000 -0.00088 -0.00088 2.05887 A39 1.96461 -0.00002 0.00000 -0.00121 -0.00122 1.96340 A40 1.80687 0.00000 0.00000 0.00191 0.00191 1.80878 A41 0.76907 0.00000 0.00000 0.00107 0.00107 0.77015 A42 2.25601 0.00000 0.00000 0.00267 0.00267 2.25869 A43 1.54391 0.00001 0.00000 0.00084 0.00084 1.54475 A44 1.45099 0.00001 0.00000 0.00093 0.00093 1.45192 A45 1.60848 0.00001 0.00000 0.00196 0.00196 1.61044 A46 1.51475 0.00000 0.00000 0.00016 0.00016 1.51492 A47 2.16915 0.00001 0.00000 0.00245 0.00245 2.17160 A48 2.06498 0.00001 0.00000 -0.00107 -0.00107 2.06391 A49 2.05975 -0.00001 0.00000 -0.00088 -0.00088 2.05887 A50 1.96462 -0.00002 0.00000 -0.00121 -0.00122 1.96340 D1 0.39096 0.00003 0.00000 0.00389 0.00389 0.39484 D2 2.85701 0.00000 0.00000 -0.00138 -0.00138 2.85563 D3 -1.56859 0.00001 0.00000 0.00178 0.00178 -1.56681 D4 -1.59233 0.00000 0.00000 0.00119 0.00119 -1.59114 D5 -1.13648 0.00002 0.00000 0.00267 0.00267 -1.13380 D6 3.10064 0.00000 0.00000 -0.00135 -0.00135 3.09929 D7 -0.71649 -0.00003 0.00000 -0.00662 -0.00662 -0.72311 D8 1.14109 -0.00001 0.00000 -0.00346 -0.00346 1.13764 D9 1.11735 -0.00003 0.00000 -0.00404 -0.00405 1.11331 D10 1.57321 -0.00001 0.00000 -0.00257 -0.00257 1.57064 D11 -0.39094 -0.00003 0.00000 -0.00389 -0.00389 -0.39484 D12 -2.85700 0.00000 0.00000 0.00137 0.00137 -2.85563 D13 1.56860 -0.00001 0.00000 -0.00179 -0.00179 1.56681 D14 1.59236 0.00000 0.00000 -0.00123 -0.00123 1.59114 D15 1.13648 -0.00002 0.00000 -0.00267 -0.00267 1.13381 D16 -3.10063 0.00000 0.00000 0.00134 0.00134 -3.09928 D17 0.71650 0.00003 0.00000 0.00661 0.00660 0.72311 D18 -1.14108 0.00001 0.00000 0.00345 0.00345 -1.13764 D19 -1.11732 0.00003 0.00000 0.00401 0.00401 -1.11331 D20 -1.57320 0.00001 0.00000 0.00256 0.00256 -1.57064 D21 -0.94382 0.00004 0.00000 0.00096 0.00096 -0.94285 D22 0.94378 -0.00004 0.00000 -0.00093 -0.00093 0.94285 D23 -1.56859 0.00001 0.00000 0.00178 0.00178 -1.56681 D24 -1.59233 0.00000 0.00000 0.00120 0.00119 -1.59114 D25 -1.13648 0.00002 0.00000 0.00267 0.00267 -1.13381 D26 0.39095 0.00003 0.00000 0.00388 0.00388 0.39484 D27 2.85701 0.00000 0.00000 -0.00138 -0.00138 2.85563 D28 1.14109 -0.00001 0.00000 -0.00346 -0.00346 1.13764 D29 1.11735 -0.00003 0.00000 -0.00404 -0.00404 1.11331 D30 1.57320 -0.00001 0.00000 -0.00257 -0.00256 1.57064 D31 3.10063 0.00000 0.00000 -0.00135 -0.00135 3.09928 D32 -0.71649 -0.00003 0.00000 -0.00662 -0.00662 -0.72311 D33 1.56861 -0.00001 0.00000 -0.00180 -0.00180 1.56681 D34 1.59237 0.00000 0.00000 -0.00123 -0.00123 1.59114 D35 1.13649 -0.00002 0.00000 -0.00268 -0.00268 1.13380 D36 -0.39094 -0.00003 0.00000 -0.00390 -0.00390 -0.39484 D37 -2.85699 0.00000 0.00000 0.00136 0.00136 -2.85563 D38 -1.14107 0.00001 0.00000 0.00344 0.00344 -1.13764 D39 -1.11731 0.00003 0.00000 0.00400 0.00400 -1.11331 D40 -1.57319 0.00001 0.00000 0.00255 0.00255 -1.57064 D41 -3.10062 0.00000 0.00000 0.00133 0.00133 -3.09929 D42 0.71651 0.00003 0.00000 0.00660 0.00660 0.72311 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005550 0.001800 NO RMS Displacement 0.001392 0.001200 NO Predicted change in Energy=-2.819315D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429380 -0.001127 -0.271115 2 1 0 1.813359 -0.001452 -1.291818 3 6 0 0.951322 -1.219363 0.246959 4 1 0 1.308435 -2.146288 -0.201509 5 1 0 0.823408 -1.300498 1.324956 6 6 0 0.953239 1.217885 0.246900 7 1 0 1.311807 2.144226 -0.201614 8 1 0 0.825449 1.299275 1.324893 9 6 0 -1.429347 0.001133 0.271149 10 1 0 -1.813327 0.001459 1.291852 11 6 0 -0.953206 -1.217879 -0.246866 12 1 0 -1.311774 -2.144220 0.201649 13 1 0 -0.825417 -1.299269 -1.324858 14 6 0 -0.951290 1.219370 -0.246925 15 1 0 -1.308403 2.146295 0.201543 16 1 0 -0.823375 1.300505 -1.324922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407495 2.143421 0.000000 4 H 2.149696 2.458464 1.089882 0.000000 5 H 2.145463 3.084645 1.088587 1.811272 0.000000 6 C 1.407494 2.143419 2.437249 3.412462 2.742502 7 H 2.149696 2.458462 3.412463 4.290516 3.799352 8 H 2.145464 3.084645 2.742503 3.799353 2.599774 9 C 2.909703 3.599725 2.675403 3.511449 2.807073 10 H 3.599725 4.452888 3.197732 4.072879 2.940843 11 C 2.675405 3.197734 1.967509 2.445204 2.373565 12 H 3.511449 4.072880 2.445202 2.651044 2.555912 13 H 2.807073 2.940843 2.373562 2.555911 3.120920 14 C 2.675403 3.197732 3.132295 4.054143 3.459783 15 H 3.511449 4.072879 4.054143 5.043467 4.205598 16 H 2.807073 2.940843 3.459783 4.205598 4.061892 6 7 8 9 10 6 C 0.000000 7 H 1.089882 0.000000 8 H 1.088587 1.811273 0.000000 9 C 2.675405 3.511449 2.807072 0.000000 10 H 3.197734 4.072880 2.940843 1.090539 0.000000 11 C 3.132297 4.054144 3.459784 1.407494 2.143419 12 H 4.054144 5.043467 4.205598 2.149696 2.458462 13 H 3.459785 4.205599 4.061892 2.145464 3.084645 14 C 1.967510 2.445203 2.373562 1.407495 2.143421 15 H 2.445205 2.651045 2.555911 2.149696 2.458464 16 H 2.373565 2.555912 3.120920 2.145463 3.084645 11 12 13 14 15 11 C 0.000000 12 H 1.089882 0.000000 13 H 1.088587 1.811273 0.000000 14 C 2.437250 3.412463 2.742504 0.000000 15 H 3.412463 4.290516 3.799354 1.089882 0.000000 16 H 2.742502 3.799352 2.599775 1.088587 1.811273 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431399 -0.000022 -0.260172 2 1 0 1.823189 -0.000027 -1.277903 3 6 0 0.950325 -1.218639 0.254202 4 1 0 1.311579 -2.145278 -0.191534 5 1 0 0.814217 -1.299899 1.331185 6 6 0 0.950364 1.218610 0.254202 7 1 0 1.311644 2.145238 -0.191535 8 1 0 0.814256 1.299875 1.331185 9 6 0 -1.431399 0.000022 0.260172 10 1 0 -1.823189 0.000027 1.277903 11 6 0 -0.950364 -1.218610 -0.254202 12 1 0 -1.311644 -2.145238 0.191535 13 1 0 -0.814256 -1.299876 -1.331185 14 6 0 -0.950325 1.218639 -0.254202 15 1 0 -1.311579 2.145278 0.191534 16 1 0 -0.814217 1.299899 -1.331185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148374 4.0709605 2.4592880 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 230.6289336774 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) 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. SCF Done: E(RB3LYP) = -234.556983028 A.U. after 7 cycles Convg = 0.8191D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012348 -0.000000111 -0.000037338 2 1 -0.000004348 -0.000000080 0.000008129 3 6 -0.000000251 -0.000029034 0.000011570 4 1 -0.000001255 0.000005067 -0.000000417 5 1 0.000004195 0.000000007 -0.000003762 6 6 -0.000000917 0.000029328 0.000011465 7 1 -0.000001063 -0.000005062 -0.000000338 8 1 0.000004453 -0.000000078 -0.000003719 9 6 -0.000012320 0.000000195 0.000037305 10 1 0.000004354 0.000000071 -0.000008137 11 6 0.000000987 -0.000029345 -0.000011493 12 1 0.000001075 0.000005113 0.000000322 13 1 -0.000004457 0.000000112 0.000003805 14 6 0.000000168 0.000028834 -0.000011645 15 1 0.000001231 -0.000005024 0.000000427 16 1 -0.000004201 0.000000007 0.000003826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037338 RMS 0.000012443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026975 RMS 0.000005372 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01878 0.00414 0.00597 0.00601 0.00684 Eigenvalues --- 0.01413 0.01467 0.01657 0.01741 0.01951 Eigenvalues --- 0.02003 0.02192 0.02229 0.02260 0.02432 Eigenvalues --- 0.04110 0.05682 0.06668 0.07333 0.07728 Eigenvalues --- 0.08702 0.08811 0.09122 0.09288 0.11251 Eigenvalues --- 0.11447 0.11939 0.13883 0.28108 0.28265 Eigenvalues --- 0.30279 0.30955 0.31394 0.32040 0.32915 Eigenvalues --- 0.35652 0.37400 0.37708 0.38019 0.42262 Eigenvalues --- 0.49318 0.51608 Eigenvectors required to have negative eigenvalues: R6 R13 R14 R16 R7 1 0.36249 -0.36246 -0.22694 -0.22693 0.22690 R9 R10 R15 R17 R8 1 0.22690 0.13821 -0.13815 -0.13814 0.13814 RFO step: Lambda0=6.553958765D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R2 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R3 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R4 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R5 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R6 3.71805 0.00000 0.00000 0.00019 0.00019 3.71824 R7 4.62076 0.00000 0.00000 0.00018 0.00018 4.62094 R8 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R9 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R10 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R11 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R12 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R13 3.71806 0.00000 0.00000 0.00018 0.00018 3.71824 R14 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R15 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R16 4.62076 0.00000 0.00000 0.00017 0.00017 4.62094 R17 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R18 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R19 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R20 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R21 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R22 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R23 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R24 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 A1 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A2 2.05312 0.00000 0.00000 0.00001 0.00001 2.05314 A3 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A4 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 A5 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A6 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A7 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A8 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A9 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A10 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A11 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A12 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A13 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A14 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A15 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A16 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A17 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A18 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A19 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A20 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A21 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A22 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A23 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A24 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A25 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A26 2.05312 0.00000 0.00000 0.00001 0.00001 2.05314 A27 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A28 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A29 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A30 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A31 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A32 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A33 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A34 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A35 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A36 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A37 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A38 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A39 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A40 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A41 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A42 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A43 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A44 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A45 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A46 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A47 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A48 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 A49 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A50 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39476 D2 2.85563 0.00000 0.00000 -0.00003 -0.00003 2.85560 D3 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56687 D4 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D5 -1.13380 0.00000 0.00000 -0.00009 -0.00009 -1.13389 D6 3.09929 0.00000 0.00000 0.00004 0.00004 3.09933 D7 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72302 D8 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D9 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D10 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D11 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39476 D12 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85560 D13 1.56681 0.00000 0.00000 0.00007 0.00007 1.56687 D14 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D15 1.13381 0.00000 0.00000 0.00008 0.00008 1.13389 D16 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D17 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72302 D18 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D19 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D20 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D21 -0.94285 0.00000 0.00000 -0.00001 -0.00001 -0.94286 D22 0.94285 0.00000 0.00000 0.00001 0.00001 0.94286 D23 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56687 D24 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D25 -1.13381 0.00000 0.00000 -0.00008 -0.00008 -1.13389 D26 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39476 D27 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85560 D28 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D29 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D30 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D31 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D32 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72302 D33 1.56681 0.00000 0.00000 0.00007 0.00007 1.56687 D34 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D35 1.13380 0.00000 0.00000 0.00009 0.00009 1.13389 D36 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39476 D37 -2.85563 0.00000 0.00000 0.00003 0.00003 -2.85560 D38 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D39 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D40 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D41 -3.09929 0.00000 0.00000 -0.00004 -0.00004 -3.09933 D42 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72302 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000108 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-4.829868D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,11) 1.9675 -DE/DX = 0.0 ! ! R7 R(3,12) 2.4452 -DE/DX = 0.0 ! ! R8 R(3,13) 2.3736 -DE/DX = 0.0 ! ! R9 R(4,11) 2.4452 -DE/DX = 0.0 ! ! R10 R(5,11) 2.3736 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R13 R(6,14) 1.9675 -DE/DX = 0.0 ! ! R14 R(6,15) 2.4452 -DE/DX = 0.0 ! ! R15 R(6,16) 2.3736 -DE/DX = 0.0 ! ! R16 R(7,14) 2.4452 -DE/DX = 0.0 ! ! R17 R(8,14) 2.3736 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R19 R(9,11) 1.4075 -DE/DX = 0.0 ! ! R20 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R21 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R22 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6355 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6354 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.951 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2534 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9644 -DE/DX = 0.0 ! ! A6 A(1,3,11) 103.6353 -DE/DX = 0.0 ! ! A7 A(1,3,12) 129.4133 -DE/DX = 0.0 ! ! A8 A(1,3,13) 92.2715 -DE/DX = 0.0 ! ! A9 A(4,3,5) 112.4944 -DE/DX = 0.0 ! ! A10 A(4,3,12) 88.5075 -DE/DX = 0.0 ! ! A11 A(4,3,13) 86.7984 -DE/DX = 0.0 ! ! A12 A(5,3,12) 83.189 -DE/DX = 0.0 ! ! A13 A(5,3,13) 124.4237 -DE/DX = 0.0 ! ! A14 A(12,3,13) 44.1261 -DE/DX = 0.0 ! ! A15 A(1,6,7) 118.2534 -DE/DX = 0.0 ! ! A16 A(1,6,8) 117.9645 -DE/DX = 0.0 ! ! A17 A(1,6,14) 103.6352 -DE/DX = 0.0 ! ! A18 A(1,6,15) 129.4131 -DE/DX = 0.0 ! ! A19 A(1,6,16) 92.2714 -DE/DX = 0.0 ! ! A20 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A21 A(7,6,15) 88.5074 -DE/DX = 0.0 ! ! A22 A(7,6,16) 86.7983 -DE/DX = 0.0 ! ! A23 A(8,6,15) 83.1889 -DE/DX = 0.0 ! ! A24 A(8,6,16) 124.4235 -DE/DX = 0.0 ! ! A25 A(15,6,16) 44.126 -DE/DX = 0.0 ! ! A26 A(10,9,11) 117.6354 -DE/DX = 0.0 ! ! A27 A(10,9,14) 117.6354 -DE/DX = 0.0 ! ! A28 A(11,9,14) 119.951 -DE/DX = 0.0 ! ! A29 A(3,11,9) 103.6352 -DE/DX = 0.0 ! ! A30 A(4,11,5) 44.126 -DE/DX = 0.0 ! ! A31 A(4,11,9) 129.4132 -DE/DX = 0.0 ! ! A32 A(4,11,12) 88.5074 -DE/DX = 0.0 ! ! A33 A(4,11,13) 83.1889 -DE/DX = 0.0 ! ! A34 A(5,11,9) 92.2714 -DE/DX = 0.0 ! ! A35 A(5,11,12) 86.7983 -DE/DX = 0.0 ! ! A36 A(5,11,13) 124.4235 -DE/DX = 0.0 ! ! A37 A(9,11,12) 118.2534 -DE/DX = 0.0 ! ! A38 A(9,11,13) 117.9645 -DE/DX = 0.0 ! ! A39 A(12,11,13) 112.4945 -DE/DX = 0.0 ! ! A40 A(6,14,9) 103.6353 -DE/DX = 0.0 ! ! A41 A(7,14,8) 44.1261 -DE/DX = 0.0 ! ! A42 A(7,14,9) 129.4132 -DE/DX = 0.0 ! ! A43 A(7,14,15) 88.5075 -DE/DX = 0.0 ! ! A44 A(7,14,16) 83.189 -DE/DX = 0.0 ! ! A45 A(8,14,9) 92.2714 -DE/DX = 0.0 ! ! A46 A(8,14,15) 86.7983 -DE/DX = 0.0 ! ! A47 A(8,14,16) 124.4237 -DE/DX = 0.0 ! ! A48 A(9,14,15) 118.2534 -DE/DX = 0.0 ! ! A49 A(9,14,16) 117.9644 -DE/DX = 0.0 ! ! A50 A(15,14,16) 112.4944 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.6228 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.6156 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -89.7714 -DE/DX = 0.0 ! ! D4 D(2,1,3,12) -91.1655 -DE/DX = 0.0 ! ! D5 D(2,1,3,13) -64.9622 -DE/DX = 0.0 ! ! D6 D(6,1,3,4) 177.576 -DE/DX = 0.0 ! ! D7 D(6,1,3,5) -41.4312 -DE/DX = 0.0 ! ! D8 D(6,1,3,11) 65.1818 -DE/DX = 0.0 ! ! D9 D(6,1,3,12) 63.7877 -DE/DX = 0.0 ! ! D10 D(6,1,3,13) 89.991 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -22.6225 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -163.6157 -DE/DX = 0.0 ! ! D13 D(2,1,6,14) 89.7715 -DE/DX = 0.0 ! ! D14 D(2,1,6,15) 91.1656 -DE/DX = 0.0 ! ! D15 D(2,1,6,16) 64.9623 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) -177.5758 -DE/DX = 0.0 ! ! D17 D(3,1,6,8) 41.431 -DE/DX = 0.0 ! ! D18 D(3,1,6,14) -65.1818 -DE/DX = 0.0 ! ! D19 D(3,1,6,15) -63.7877 -DE/DX = 0.0 ! ! D20 D(3,1,6,16) -89.9909 -DE/DX = 0.0 ! ! D21 D(1,3,11,9) -54.0216 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.0216 -DE/DX = 0.0 ! ! D23 D(10,9,11,3) -89.7715 -DE/DX = 0.0 ! ! D24 D(10,9,11,4) -91.1656 -DE/DX = 0.0 ! ! D25 D(10,9,11,5) -64.9623 -DE/DX = 0.0 ! ! D26 D(10,9,11,12) 22.6225 -DE/DX = 0.0 ! ! D27 D(10,9,11,13) 163.6157 -DE/DX = 0.0 ! ! D28 D(14,9,11,3) 65.1818 -DE/DX = 0.0 ! ! D29 D(14,9,11,4) 63.7877 -DE/DX = 0.0 ! ! D30 D(14,9,11,5) 89.9909 -DE/DX = 0.0 ! ! D31 D(14,9,11,12) 177.5758 -DE/DX = 0.0 ! ! D32 D(14,9,11,13) -41.431 -DE/DX = 0.0 ! ! D33 D(10,9,14,6) 89.7715 -DE/DX = 0.0 ! ! D34 D(10,9,14,7) 91.1655 -DE/DX = 0.0 ! ! D35 D(10,9,14,8) 64.9622 -DE/DX = 0.0 ! ! D36 D(10,9,14,15) -22.6227 -DE/DX = 0.0 ! ! D37 D(10,9,14,16) -163.6156 -DE/DX = 0.0 ! ! D38 D(11,9,14,6) -65.1818 -DE/DX = 0.0 ! ! D39 D(11,9,14,7) -63.7877 -DE/DX = 0.0 ! ! D40 D(11,9,14,8) -89.991 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.576 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 41.4311 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429380 -0.001127 -0.271115 2 1 0 1.813359 -0.001452 -1.291818 3 6 0 0.951322 -1.219363 0.246959 4 1 0 1.308435 -2.146288 -0.201509 5 1 0 0.823408 -1.300498 1.324956 6 6 0 0.953239 1.217885 0.246900 7 1 0 1.311807 2.144226 -0.201614 8 1 0 0.825449 1.299275 1.324893 9 6 0 -1.429347 0.001133 0.271149 10 1 0 -1.813327 0.001459 1.291852 11 6 0 -0.953206 -1.217879 -0.246866 12 1 0 -1.311774 -2.144220 0.201649 13 1 0 -0.825417 -1.299269 -1.324858 14 6 0 -0.951290 1.219370 -0.246925 15 1 0 -1.308403 2.146295 0.201543 16 1 0 -0.823375 1.300505 -1.324922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407495 2.143421 0.000000 4 H 2.149696 2.458464 1.089882 0.000000 5 H 2.145463 3.084645 1.088587 1.811272 0.000000 6 C 1.407494 2.143419 2.437249 3.412462 2.742502 7 H 2.149696 2.458462 3.412463 4.290516 3.799352 8 H 2.145464 3.084645 2.742503 3.799353 2.599774 9 C 2.909703 3.599725 2.675403 3.511449 2.807073 10 H 3.599725 4.452888 3.197732 4.072879 2.940843 11 C 2.675405 3.197734 1.967509 2.445204 2.373565 12 H 3.511449 4.072880 2.445202 2.651044 2.555912 13 H 2.807073 2.940843 2.373562 2.555911 3.120920 14 C 2.675403 3.197732 3.132295 4.054143 3.459783 15 H 3.511449 4.072879 4.054143 5.043467 4.205598 16 H 2.807073 2.940843 3.459783 4.205598 4.061892 6 7 8 9 10 6 C 0.000000 7 H 1.089882 0.000000 8 H 1.088587 1.811273 0.000000 9 C 2.675405 3.511449 2.807072 0.000000 10 H 3.197734 4.072880 2.940843 1.090539 0.000000 11 C 3.132297 4.054144 3.459784 1.407494 2.143419 12 H 4.054144 5.043467 4.205598 2.149696 2.458462 13 H 3.459785 4.205599 4.061892 2.145464 3.084645 14 C 1.967510 2.445203 2.373562 1.407495 2.143421 15 H 2.445205 2.651045 2.555911 2.149696 2.458464 16 H 2.373565 2.555912 3.120920 2.145463 3.084645 11 12 13 14 15 11 C 0.000000 12 H 1.089882 0.000000 13 H 1.088587 1.811273 0.000000 14 C 2.437250 3.412463 2.742504 0.000000 15 H 3.412463 4.290516 3.799354 1.089882 0.000000 16 H 2.742502 3.799352 2.599775 1.088587 1.811273 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431399 -0.000022 -0.260172 2 1 0 1.823189 -0.000027 -1.277903 3 6 0 0.950325 -1.218639 0.254202 4 1 0 1.311579 -2.145278 -0.191534 5 1 0 0.814217 -1.299899 1.331185 6 6 0 0.950364 1.218610 0.254202 7 1 0 1.311644 2.145238 -0.191535 8 1 0 0.814256 1.299875 1.331185 9 6 0 -1.431399 0.000022 0.260172 10 1 0 -1.823189 0.000027 1.277903 11 6 0 -0.950364 -1.218610 -0.254202 12 1 0 -1.311644 -2.145238 0.191535 13 1 0 -0.814256 -1.299876 -1.331185 14 6 0 -0.950325 1.218639 -0.254202 15 1 0 -1.311579 2.145278 0.191534 16 1 0 -0.814217 1.299899 -1.331185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148374 4.0709605 2.4592880 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60942 0.62535 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74336 0.74749 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97655 1.04807 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24485 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52918 1.56367 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80934 1.89199 Alpha virt. eigenvalues -- 1.95330 2.01551 2.04005 2.08513 2.08583 Alpha virt. eigenvalues -- 2.09170 2.24239 2.24531 2.26417 2.27466 Alpha virt. eigenvalues -- 2.28711 2.29589 2.31003 2.47294 2.51650 Alpha virt. eigenvalues -- 2.58637 2.59400 2.76197 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84712 4.14463 4.25295 4.26652 4.42183 Alpha virt. eigenvalues -- 4.42276 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831600 0.377857 0.552864 -0.028095 -0.033089 0.552865 2 H 0.377857 0.616933 -0.053272 -0.007270 0.005619 -0.053272 3 C 0.552864 -0.053272 5.092115 0.359563 0.375396 -0.047611 4 H -0.028095 -0.007270 0.359563 0.577365 -0.041723 0.005478 5 H -0.033089 0.005619 0.375396 -0.041723 0.575623 -0.008052 6 C 0.552865 -0.053272 -0.047611 0.005478 -0.008052 5.092115 7 H -0.028095 -0.007270 0.005478 -0.000204 -0.000122 0.359563 8 H -0.033089 0.005619 -0.008052 -0.000122 0.004809 0.375396 9 C -0.055275 -0.000547 -0.040064 0.002173 -0.007663 -0.040064 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001524 -0.001121 11 C -0.040064 -0.001121 0.148789 -0.009393 -0.023418 -0.021659 12 H 0.002173 -0.000048 -0.009394 -0.000789 -0.002091 0.000565 13 H -0.007663 0.001524 -0.023418 -0.002091 0.002412 -0.000150 14 C -0.040064 -0.001121 -0.021659 0.000565 -0.000150 0.148789 15 H 0.002173 -0.000048 0.000565 -0.000002 -0.000044 -0.009393 16 H -0.007663 0.001524 -0.000150 -0.000044 0.000066 -0.023418 7 8 9 10 11 12 1 C -0.028095 -0.033089 -0.055275 -0.000547 -0.040064 0.002173 2 H -0.007270 0.005619 -0.000547 0.000027 -0.001121 -0.000048 3 C 0.005478 -0.008052 -0.040064 -0.001121 0.148789 -0.009394 4 H -0.000204 -0.000122 0.002173 -0.000048 -0.009393 -0.000789 5 H -0.000122 0.004809 -0.007663 0.001524 -0.023418 -0.002091 6 C 0.359563 0.375396 -0.040064 -0.001121 -0.021659 0.000565 7 H 0.577365 -0.041723 0.002173 -0.000048 0.000565 -0.000002 8 H -0.041723 0.575623 -0.007663 0.001524 -0.000150 -0.000044 9 C 0.002173 -0.007663 4.831600 0.377857 0.552864 -0.028095 10 H -0.000048 0.001524 0.377857 0.616933 -0.053272 -0.007270 11 C 0.000565 -0.000150 0.552864 -0.053272 5.092114 0.359563 12 H -0.000002 -0.000044 -0.028095 -0.007270 0.359563 0.577365 13 H -0.000044 0.000066 -0.033089 0.005619 0.375396 -0.041723 14 C -0.009393 -0.023418 0.552864 -0.053272 -0.047611 0.005478 15 H -0.000789 -0.002091 -0.028095 -0.007270 0.005478 -0.000204 16 H -0.002091 0.002412 -0.033089 0.005619 -0.008052 -0.000122 13 14 15 16 1 C -0.007663 -0.040064 0.002173 -0.007663 2 H 0.001524 -0.001121 -0.000048 0.001524 3 C -0.023418 -0.021659 0.000565 -0.000150 4 H -0.002091 0.000565 -0.000002 -0.000044 5 H 0.002412 -0.000150 -0.000044 0.000066 6 C -0.000150 0.148789 -0.009393 -0.023418 7 H -0.000044 -0.009393 -0.000789 -0.002091 8 H 0.000066 -0.023418 -0.002091 0.002412 9 C -0.033089 0.552864 -0.028095 -0.033089 10 H 0.005619 -0.053272 -0.007270 0.005619 11 C 0.375396 -0.047611 0.005478 -0.008052 12 H -0.041723 0.005478 -0.000204 -0.000122 13 H 0.575623 -0.008052 -0.000122 0.004809 14 C -0.008052 5.092116 0.359563 0.375396 15 H -0.000122 0.359563 0.577365 -0.041723 16 H 0.004809 0.375396 -0.041723 0.575623 Mulliken atomic charges: 1 1 C -0.045887 2 H 0.114867 3 C -0.330029 4 H 0.144637 5 H 0.150902 6 C -0.330028 7 H 0.144637 8 H 0.150902 9 C -0.045886 10 H 0.114867 11 C -0.330028 12 H 0.144637 13 H 0.150902 14 C -0.330029 15 H 0.144637 16 H 0.150902 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068980 3 C -0.034491 6 C -0.034490 9 C 0.068981 11 C -0.034490 14 C -0.034491 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.0563 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= -42.3976 YY= -35.5128 ZZ= -36.3847 XY= 0.0001 XZ= -1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7137 XY= 0.0001 XZ= -1.6705 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= -386.0109 YYYY= -319.8150 ZZZZ= -91.2951 XXXY= 0.0007 XXXZ= -10.2052 YYYX= 0.0002 YYYZ= 0.0001 ZZZX= -1.4145 ZZZY= 0.0000 XXYY= -111.4066 XXZZ= -73.1117 YYZZ= -70.6275 XXYZ= 0.0000 YYXZ= -3.3161 ZZXY= 0.0000 N-N= 2.306289336774D+02 E-N=-1.003393060285D+03 KE= 2.321957709866D+02 1|1|UNPC-CHWS-143|FTS|RB3LYP|6-31G(d)|C6H10|MH2710|13-Mar-2013|0||# op t=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity||chair-631-opti-fr eq||0,1|C,1.4293795584,-0.0011266083,-0.2711148338|H,1.8133593552,-0.0 014524808,-1.2918181655|C,0.9513217268,-1.2193632935,0.2469594864|H,1. 3084352154,-2.1462883259,-0.2015085122|H,0.8234076852,-1.3004980492,1. 3249562077|C,0.9532392278,1.2178852988,0.2469004488|H,1.3118066073,2.1 442261667,-0.2016142534|H,0.8254493583,1.2992749396,1.3248926154|C,-1. 4293470271,0.0011333043,0.2711491045|H,-1.813326838,0.0014592095,1.291 8524331|C,-0.9532063998,-1.2178787596,-0.2468660225|H,-1.3117738953,-2 .1442195762,0.2016488915|H,-0.8254170524,-1.2992688941,-1.3248583609|C ,-0.9512896149,1.2193701249,-0.2469251772|H,-1.3084027672,2.1462950602 ,0.2015430682|H,-0.8233751395,1.3005048838,-1.32492193||Version=EM64W- G09RevC.01|State=1-A|HF=-234.556983|RMSD=8.191e-009|RMSF=1.244e-005|Di pole=-0.0000005,0.,0.0000002|Quadrupole=-3.2151405,1.9223103,1.2928301 ,0.0040084,-1.2076045,0.0009336|PG=C01 [X(C6H10)]||@ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 11 minutes 53.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 17:02:39 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\mh2710\Desktop\computatuonal module 3\chair-631-opti-freq.chk ------------------- chair-631-opti-freq ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4293795584,-0.0011266083,-0.2711148338 H,0,1.8133593552,-0.0014524808,-1.2918181655 C,0,0.9513217268,-1.2193632935,0.2469594864 H,0,1.3084352154,-2.1462883259,-0.2015085122 H,0,0.8234076852,-1.3004980492,1.3249562077 C,0,0.9532392278,1.2178852988,0.2469004488 H,0,1.3118066073,2.1442261667,-0.2016142534 H,0,0.8254493583,1.2992749396,1.3248926154 C,0,-1.4293470271,0.0011333043,0.2711491045 H,0,-1.813326838,0.0014592095,1.2918524331 C,0,-0.9532063998,-1.2178787596,-0.2468660225 H,0,-1.3117738953,-2.1442195762,0.2016488915 H,0,-0.8254170524,-1.2992688941,-1.3248583609 C,0,-0.9512896149,1.2193701249,-0.2469251772 H,0,-1.3084027672,2.1462950602,0.2015430682 H,0,-0.8233751395,1.3005048838,-1.32492193 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4075 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0899 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0886 calculate D2E/DX2 analytically ! ! R6 R(3,11) 1.9675 calculate D2E/DX2 analytically ! ! R7 R(3,12) 2.4452 calculate D2E/DX2 analytically ! ! R8 R(3,13) 2.3736 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.4452 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.3736 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0886 calculate D2E/DX2 analytically ! ! R13 R(6,14) 1.9675 calculate D2E/DX2 analytically ! ! R14 R(6,15) 2.4452 calculate D2E/DX2 analytically ! ! R15 R(6,16) 2.3736 calculate D2E/DX2 analytically ! ! R16 R(7,14) 2.4452 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.3736 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.4075 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.4075 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.0899 calculate D2E/DX2 analytically ! ! R22 R(11,13) 1.0886 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0899 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6355 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.6354 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.951 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2534 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.9644 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 103.6353 calculate D2E/DX2 analytically ! ! A7 A(1,3,12) 129.4133 calculate D2E/DX2 analytically ! ! A8 A(1,3,13) 92.2715 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 112.4944 calculate D2E/DX2 analytically ! ! A10 A(4,3,12) 88.5075 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 86.7984 calculate D2E/DX2 analytically ! ! A12 A(5,3,12) 83.189 calculate D2E/DX2 analytically ! ! A13 A(5,3,13) 124.4237 calculate D2E/DX2 analytically ! ! A14 A(12,3,13) 44.1261 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 118.2534 calculate D2E/DX2 analytically ! ! A16 A(1,6,8) 117.9645 calculate D2E/DX2 analytically ! ! A17 A(1,6,14) 103.6352 calculate D2E/DX2 analytically ! ! A18 A(1,6,15) 129.4131 calculate D2E/DX2 analytically ! ! A19 A(1,6,16) 92.2714 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 112.4945 calculate D2E/DX2 analytically ! ! A21 A(7,6,15) 88.5074 calculate D2E/DX2 analytically ! ! A22 A(7,6,16) 86.7983 calculate D2E/DX2 analytically ! ! A23 A(8,6,15) 83.1889 calculate D2E/DX2 analytically ! ! A24 A(8,6,16) 124.4235 calculate D2E/DX2 analytically ! ! A25 A(15,6,16) 44.126 calculate D2E/DX2 analytically ! ! A26 A(10,9,11) 117.6354 calculate D2E/DX2 analytically ! ! A27 A(10,9,14) 117.6354 calculate D2E/DX2 analytically ! ! A28 A(11,9,14) 119.951 calculate D2E/DX2 analytically ! ! A29 A(3,11,9) 103.6352 calculate D2E/DX2 analytically ! ! A30 A(4,11,5) 44.126 calculate D2E/DX2 analytically ! ! A31 A(4,11,9) 129.4132 calculate D2E/DX2 analytically ! ! A32 A(4,11,12) 88.5074 calculate D2E/DX2 analytically ! ! A33 A(4,11,13) 83.1889 calculate D2E/DX2 analytically ! ! A34 A(5,11,9) 92.2714 calculate D2E/DX2 analytically ! ! A35 A(5,11,12) 86.7983 calculate D2E/DX2 analytically ! ! A36 A(5,11,13) 124.4235 calculate D2E/DX2 analytically ! ! A37 A(9,11,12) 118.2534 calculate D2E/DX2 analytically ! ! A38 A(9,11,13) 117.9645 calculate D2E/DX2 analytically ! ! A39 A(12,11,13) 112.4945 calculate D2E/DX2 analytically ! ! A40 A(6,14,9) 103.6353 calculate D2E/DX2 analytically ! ! A41 A(7,14,8) 44.1261 calculate D2E/DX2 analytically ! ! A42 A(7,14,9) 129.4132 calculate D2E/DX2 analytically ! ! A43 A(7,14,15) 88.5075 calculate D2E/DX2 analytically ! ! A44 A(7,14,16) 83.189 calculate D2E/DX2 analytically ! ! A45 A(8,14,9) 92.2714 calculate D2E/DX2 analytically ! ! A46 A(8,14,15) 86.7983 calculate D2E/DX2 analytically ! ! A47 A(8,14,16) 124.4237 calculate D2E/DX2 analytically ! ! A48 A(9,14,15) 118.2534 calculate D2E/DX2 analytically ! ! A49 A(9,14,16) 117.9644 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 112.4944 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 22.6228 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 163.6156 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -89.7714 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,12) -91.1655 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,13) -64.9622 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,4) 177.576 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,5) -41.4312 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,11) 65.1818 calculate D2E/DX2 analytically ! ! D9 D(6,1,3,12) 63.7877 calculate D2E/DX2 analytically ! ! D10 D(6,1,3,13) 89.991 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) -22.6225 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -163.6157 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,14) 89.7715 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,15) 91.1656 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,16) 64.9623 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) -177.5758 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) 41.431 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,14) -65.1818 calculate D2E/DX2 analytically ! ! D19 D(3,1,6,15) -63.7877 calculate D2E/DX2 analytically ! ! D20 D(3,1,6,16) -89.9909 calculate D2E/DX2 analytically ! ! D21 D(1,3,11,9) -54.0216 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 54.0216 calculate D2E/DX2 analytically ! ! D23 D(10,9,11,3) -89.7715 calculate D2E/DX2 analytically ! ! D24 D(10,9,11,4) -91.1656 calculate D2E/DX2 analytically ! ! D25 D(10,9,11,5) -64.9623 calculate D2E/DX2 analytically ! ! D26 D(10,9,11,12) 22.6225 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,13) 163.6157 calculate D2E/DX2 analytically ! ! D28 D(14,9,11,3) 65.1818 calculate D2E/DX2 analytically ! ! D29 D(14,9,11,4) 63.7877 calculate D2E/DX2 analytically ! ! D30 D(14,9,11,5) 89.9909 calculate D2E/DX2 analytically ! ! D31 D(14,9,11,12) 177.5758 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,13) -41.431 calculate D2E/DX2 analytically ! ! D33 D(10,9,14,6) 89.7715 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,7) 91.1655 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,8) 64.9622 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,15) -22.6227 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,16) -163.6156 calculate D2E/DX2 analytically ! ! D38 D(11,9,14,6) -65.1818 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,7) -63.7877 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,8) -89.991 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -177.576 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 41.4311 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429380 -0.001127 -0.271115 2 1 0 1.813359 -0.001452 -1.291818 3 6 0 0.951322 -1.219363 0.246959 4 1 0 1.308435 -2.146288 -0.201509 5 1 0 0.823408 -1.300498 1.324956 6 6 0 0.953239 1.217885 0.246900 7 1 0 1.311807 2.144226 -0.201614 8 1 0 0.825449 1.299275 1.324893 9 6 0 -1.429347 0.001133 0.271149 10 1 0 -1.813327 0.001459 1.291852 11 6 0 -0.953206 -1.217879 -0.246866 12 1 0 -1.311774 -2.144220 0.201649 13 1 0 -0.825417 -1.299269 -1.324858 14 6 0 -0.951290 1.219370 -0.246925 15 1 0 -1.308403 2.146295 0.201543 16 1 0 -0.823375 1.300505 -1.324922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407495 2.143421 0.000000 4 H 2.149696 2.458464 1.089882 0.000000 5 H 2.145463 3.084645 1.088587 1.811272 0.000000 6 C 1.407494 2.143419 2.437249 3.412462 2.742502 7 H 2.149696 2.458462 3.412463 4.290516 3.799352 8 H 2.145464 3.084645 2.742503 3.799353 2.599774 9 C 2.909703 3.599725 2.675403 3.511449 2.807073 10 H 3.599725 4.452888 3.197732 4.072879 2.940843 11 C 2.675405 3.197734 1.967509 2.445204 2.373565 12 H 3.511449 4.072880 2.445202 2.651044 2.555912 13 H 2.807073 2.940843 2.373562 2.555911 3.120920 14 C 2.675403 3.197732 3.132295 4.054143 3.459783 15 H 3.511449 4.072879 4.054143 5.043467 4.205598 16 H 2.807073 2.940843 3.459783 4.205598 4.061892 6 7 8 9 10 6 C 0.000000 7 H 1.089882 0.000000 8 H 1.088587 1.811273 0.000000 9 C 2.675405 3.511449 2.807072 0.000000 10 H 3.197734 4.072880 2.940843 1.090539 0.000000 11 C 3.132297 4.054144 3.459784 1.407494 2.143419 12 H 4.054144 5.043467 4.205598 2.149696 2.458462 13 H 3.459785 4.205599 4.061892 2.145464 3.084645 14 C 1.967510 2.445203 2.373562 1.407495 2.143421 15 H 2.445205 2.651045 2.555911 2.149696 2.458464 16 H 2.373565 2.555912 3.120920 2.145463 3.084645 11 12 13 14 15 11 C 0.000000 12 H 1.089882 0.000000 13 H 1.088587 1.811273 0.000000 14 C 2.437250 3.412463 2.742504 0.000000 15 H 3.412463 4.290516 3.799354 1.089882 0.000000 16 H 2.742502 3.799352 2.599775 1.088587 1.811273 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431399 -0.000022 -0.260172 2 1 0 1.823189 -0.000027 -1.277903 3 6 0 0.950325 -1.218639 0.254202 4 1 0 1.311579 -2.145278 -0.191534 5 1 0 0.814217 -1.299899 1.331185 6 6 0 0.950364 1.218610 0.254202 7 1 0 1.311644 2.145238 -0.191535 8 1 0 0.814256 1.299875 1.331185 9 6 0 -1.431399 0.000022 0.260172 10 1 0 -1.823189 0.000027 1.277903 11 6 0 -0.950364 -1.218610 -0.254202 12 1 0 -1.311644 -2.145238 0.191535 13 1 0 -0.814256 -1.299876 -1.331185 14 6 0 -0.950325 1.218639 -0.254202 15 1 0 -1.311579 2.145278 0.191534 16 1 0 -0.814217 1.299899 -1.331185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148374 4.0709605 2.4592880 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 230.6289336774 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 checkpoint file: \\ic.ac.uk\homes\mh2710\Desktop\computatuonal module 3\chair-631-opti-freq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.556983028 A.U. after 1 cycles Convg = 0.2516D-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= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.79D-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= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.51D-14 1.96D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60942 0.62535 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74336 0.74749 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97655 1.04807 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24485 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52918 1.56367 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80934 1.89199 Alpha virt. eigenvalues -- 1.95330 2.01551 2.04005 2.08513 2.08583 Alpha virt. eigenvalues -- 2.09170 2.24239 2.24531 2.26417 2.27466 Alpha virt. eigenvalues -- 2.28711 2.29589 2.31003 2.47294 2.51650 Alpha virt. eigenvalues -- 2.58637 2.59400 2.76197 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84712 4.14463 4.25295 4.26652 4.42183 Alpha virt. eigenvalues -- 4.42276 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831600 0.377857 0.552864 -0.028095 -0.033089 0.552865 2 H 0.377857 0.616933 -0.053272 -0.007270 0.005619 -0.053272 3 C 0.552864 -0.053272 5.092116 0.359563 0.375396 -0.047611 4 H -0.028095 -0.007270 0.359563 0.577365 -0.041723 0.005478 5 H -0.033089 0.005619 0.375396 -0.041723 0.575623 -0.008052 6 C 0.552865 -0.053272 -0.047611 0.005478 -0.008052 5.092114 7 H -0.028095 -0.007270 0.005478 -0.000204 -0.000122 0.359563 8 H -0.033089 0.005619 -0.008052 -0.000122 0.004809 0.375396 9 C -0.055275 -0.000547 -0.040064 0.002173 -0.007663 -0.040064 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001524 -0.001121 11 C -0.040064 -0.001121 0.148789 -0.009393 -0.023418 -0.021659 12 H 0.002173 -0.000048 -0.009394 -0.000789 -0.002091 0.000565 13 H -0.007663 0.001524 -0.023418 -0.002091 0.002412 -0.000150 14 C -0.040064 -0.001121 -0.021659 0.000565 -0.000150 0.148789 15 H 0.002173 -0.000048 0.000565 -0.000002 -0.000044 -0.009393 16 H -0.007663 0.001524 -0.000150 -0.000044 0.000066 -0.023418 7 8 9 10 11 12 1 C -0.028095 -0.033089 -0.055275 -0.000547 -0.040064 0.002173 2 H -0.007270 0.005619 -0.000547 0.000027 -0.001121 -0.000048 3 C 0.005478 -0.008052 -0.040064 -0.001121 0.148789 -0.009394 4 H -0.000204 -0.000122 0.002173 -0.000048 -0.009393 -0.000789 5 H -0.000122 0.004809 -0.007663 0.001524 -0.023418 -0.002091 6 C 0.359563 0.375396 -0.040064 -0.001121 -0.021659 0.000565 7 H 0.577365 -0.041723 0.002173 -0.000048 0.000565 -0.000002 8 H -0.041723 0.575623 -0.007663 0.001524 -0.000150 -0.000044 9 C 0.002173 -0.007663 4.831601 0.377857 0.552864 -0.028095 10 H -0.000048 0.001524 0.377857 0.616933 -0.053272 -0.007270 11 C 0.000565 -0.000150 0.552864 -0.053272 5.092114 0.359563 12 H -0.000002 -0.000044 -0.028095 -0.007270 0.359563 0.577365 13 H -0.000044 0.000066 -0.033089 0.005619 0.375396 -0.041723 14 C -0.009393 -0.023418 0.552864 -0.053272 -0.047611 0.005478 15 H -0.000789 -0.002091 -0.028095 -0.007270 0.005478 -0.000204 16 H -0.002091 0.002412 -0.033089 0.005619 -0.008052 -0.000122 13 14 15 16 1 C -0.007663 -0.040064 0.002173 -0.007663 2 H 0.001524 -0.001121 -0.000048 0.001524 3 C -0.023418 -0.021659 0.000565 -0.000150 4 H -0.002091 0.000565 -0.000002 -0.000044 5 H 0.002412 -0.000150 -0.000044 0.000066 6 C -0.000150 0.148789 -0.009393 -0.023418 7 H -0.000044 -0.009393 -0.000789 -0.002091 8 H 0.000066 -0.023418 -0.002091 0.002412 9 C -0.033089 0.552864 -0.028095 -0.033089 10 H 0.005619 -0.053272 -0.007270 0.005619 11 C 0.375396 -0.047611 0.005478 -0.008052 12 H -0.041723 0.005478 -0.000204 -0.000122 13 H 0.575623 -0.008052 -0.000122 0.004809 14 C -0.008052 5.092115 0.359563 0.375396 15 H -0.000122 0.359563 0.577365 -0.041723 16 H 0.004809 0.375396 -0.041723 0.575623 Mulliken atomic charges: 1 1 C -0.045886 2 H 0.114867 3 C -0.330029 4 H 0.144637 5 H 0.150902 6 C -0.330028 7 H 0.144637 8 H 0.150902 9 C -0.045887 10 H 0.114867 11 C -0.330028 12 H 0.144637 13 H 0.150902 14 C -0.330029 15 H 0.144637 16 H 0.150902 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068981 3 C -0.034491 6 C -0.034490 9 C 0.068980 11 C -0.034490 14 C -0.034491 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.199728 2 H 0.009252 3 C 0.126314 4 H -0.001759 5 H -0.029317 6 C 0.126315 7 H -0.001759 8 H -0.029317 9 C -0.199729 10 H 0.009252 11 C 0.126315 12 H -0.001759 13 H -0.029317 14 C 0.126315 15 H -0.001759 16 H -0.029317 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.190476 2 H 0.000000 3 C 0.095238 4 H 0.000000 5 H 0.000000 6 C 0.095238 7 H 0.000000 8 H 0.000000 9 C -0.190476 10 H 0.000000 11 C 0.095238 12 H 0.000000 13 H 0.000000 14 C 0.095238 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.0563 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= -42.3976 YY= -35.5128 ZZ= -36.3847 XY= 0.0001 XZ= -1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7137 XY= 0.0001 XZ= -1.6705 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= -386.0109 YYYY= -319.8150 ZZZZ= -91.2951 XXXY= 0.0007 XXXZ= -10.2052 YYYX= 0.0002 YYYZ= 0.0002 ZZZX= -1.4145 ZZZY= 0.0000 XXYY= -111.4066 XXZZ= -73.1117 YYZZ= -70.6275 XXYZ= 0.0000 YYXZ= -3.3161 ZZXY= 0.0000 N-N= 2.306289336774D+02 E-N=-1.003393060985D+03 KE= 2.321957712871D+02 Exact polarizability: 72.864 0.000 75.898 -6.017 0.000 53.231 Approx polarizability: 136.614 0.000 119.563 -14.515 0.000 78.977 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.5343 -0.0003 -0.0001 0.0009 21.8454 27.2485 Low frequencies --- 39.6925 194.4986 267.9712 ****** 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 -- -565.5343 194.4986 267.9381 Red. masses -- 10.4777 2.1448 7.9640 Frc consts -- 1.9744 0.0478 0.3369 IR Inten -- 0.0828 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 2 1 0.00 -0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 3 6 0.45 0.04 0.08 -0.04 0.03 0.15 0.38 0.00 0.08 4 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 0.24 -0.02 0.03 5 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 0.14 0.04 0.04 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 0.00 -0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 10 1 0.00 -0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 11 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 -0.38 0.00 -0.08 12 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 -0.24 -0.02 -0.03 13 1 0.11 0.03 0.01 0.17 0.20 -0.15 -0.14 0.04 -0.04 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 -- 375.6136 387.7327 439.3670 Red. masses -- 1.9548 4.2985 1.7817 Frc consts -- 0.1625 0.3807 0.2026 IR Inten -- 3.3006 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 2 1 0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 0.16 3 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 4 1 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.03 -0.27 5 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 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 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 10 1 0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 -0.16 11 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 12 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.03 0.27 13 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 -0.03 -0.34 0.08 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 -- 486.9924 518.3563 780.3209 Red. masses -- 1.5360 2.7520 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2472 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.03 0.24 0.00 -0.02 -0.11 0.00 -0.05 2 1 0.39 0.00 0.08 0.58 0.00 0.12 0.46 0.00 0.17 3 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 -0.03 -0.02 4 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 0.27 -0.01 0.16 5 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 -0.12 0.08 -0.03 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 0.10 0.00 -0.03 -0.24 0.00 0.02 0.11 0.00 0.05 10 1 0.39 0.00 0.08 -0.58 0.00 -0.12 -0.46 0.00 -0.17 11 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 -0.03 0.02 12 1 0.00 0.03 0.23 0.05 -0.01 -0.04 -0.27 -0.01 -0.16 13 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 0.12 0.08 0.03 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 -- 791.4996 828.5264 882.7246 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.4220 0.0000 30.2610 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 2 1 -0.40 0.00 -0.19 0.00 0.08 0.00 0.00 -0.16 0.00 3 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 0.04 0.02 4 1 -0.33 -0.03 -0.11 0.19 -0.12 0.27 -0.40 0.01 -0.22 5 1 0.11 -0.04 0.02 -0.27 0.21 -0.07 -0.10 -0.12 -0.01 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 0.16 0.00 0.03 0.00 0.02 0.00 0.00 -0.04 0.00 10 1 -0.40 0.00 -0.19 0.00 -0.08 0.00 0.00 -0.16 0.00 11 6 -0.05 -0.03 0.00 0.02 0.03 -0.05 0.00 0.04 -0.02 12 1 -0.33 0.03 -0.11 0.19 0.12 0.27 0.40 0.01 0.22 13 1 0.11 0.04 0.02 -0.27 -0.21 -0.07 0.10 -0.12 0.01 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 -- 940.5652 988.7929 990.0071 Red. masses -- 1.2568 1.6867 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1094 0.0000 18.9012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.09 0.00 -0.01 -0.03 0.00 -0.05 2 1 0.00 -0.19 0.00 0.33 0.00 0.16 0.43 0.00 0.14 3 6 -0.01 0.00 0.07 0.03 0.10 0.03 -0.01 0.04 0.03 4 1 0.20 0.19 -0.16 -0.25 0.14 -0.27 -0.20 0.07 -0.18 5 1 0.20 -0.29 0.08 -0.06 -0.10 -0.01 0.25 -0.07 0.05 6 6 0.01 0.00 -0.07 0.03 -0.10 0.03 -0.01 -0.04 0.03 7 1 -0.20 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 0.00 0.03 0.00 0.09 0.00 0.01 -0.03 0.00 -0.05 10 1 0.00 -0.19 0.00 -0.33 0.00 -0.16 0.43 0.00 0.14 11 6 0.01 0.00 -0.07 -0.03 0.10 -0.03 -0.01 -0.04 0.03 12 1 -0.20 0.19 0.16 0.25 0.14 0.27 -0.20 -0.07 -0.18 13 1 -0.20 -0.29 -0.08 0.06 -0.10 0.01 0.25 0.07 0.05 14 6 -0.01 0.00 0.07 -0.03 -0.10 -0.03 -0.01 0.04 0.03 15 1 0.20 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 -- 1002.1497 1036.7499 1053.4068 Red. masses -- 1.0373 1.6530 1.2821 Frc consts -- 0.6138 1.0468 0.8382 IR Inten -- 0.0000 0.2444 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 2 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 3 6 0.01 -0.01 -0.02 0.03 -0.11 0.01 0.02 -0.07 0.01 4 1 -0.26 -0.16 0.07 -0.33 -0.30 0.12 -0.37 -0.25 0.05 5 1 0.24 0.23 0.03 -0.08 0.04 0.01 -0.19 0.01 -0.02 6 6 -0.01 -0.01 0.02 0.03 0.11 0.01 0.02 0.07 0.01 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 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 10 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 11 6 0.01 0.01 -0.02 0.03 0.11 0.01 -0.02 -0.07 -0.01 12 1 -0.26 0.16 0.07 -0.33 0.30 0.12 0.37 -0.25 -0.05 13 1 0.24 -0.23 0.03 -0.08 -0.04 0.01 0.19 0.01 0.02 14 6 -0.01 0.01 0.02 0.03 -0.11 0.01 -0.02 0.07 -0.01 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 -- 1056.0579 1127.1802 1127.5268 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.01 0.00 0.04 2 1 0.00 0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 -0.06 3 6 0.01 -0.01 0.02 0.06 0.02 0.02 0.03 0.03 -0.05 4 1 -0.20 -0.09 0.02 -0.34 -0.08 -0.08 0.07 0.04 -0.01 5 1 0.41 0.12 0.09 -0.33 -0.06 -0.04 -0.43 0.02 -0.12 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 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 0.00 -0.04 10 1 0.00 0.16 0.00 0.00 0.03 0.00 0.26 0.00 0.06 11 6 -0.01 -0.01 -0.02 0.06 -0.02 0.02 -0.03 0.03 0.05 12 1 0.20 -0.09 -0.02 -0.34 0.08 -0.08 -0.07 0.04 0.01 13 1 -0.41 0.12 -0.09 -0.33 0.06 -0.04 0.43 0.02 0.12 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 -- 1160.8375 1260.0163 1271.6604 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3187 1.7759 IR Inten -- 0.5141 1.4972 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 0.14 2 1 0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 0.16 3 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 4 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 5 1 0.41 0.11 0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 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 -0.02 9 6 0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 -0.14 10 1 0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 -0.16 11 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 12 1 0.18 0.06 0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 13 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 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 0.02 25 26 27 A A A Frequencies -- 1297.1186 1301.6561 1439.5473 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7090 0.5803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 2 1 0.00 -0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 3 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 4 1 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 5 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 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 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 10 1 0.00 0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 11 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 12 1 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 13 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 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 -- 1472.5584 1549.5188 1550.5103 Red. masses -- 1.2273 1.2601 1.2371 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3066 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 -0.03 0.00 0.02 0.02 0.00 -0.02 2 1 0.00 0.26 0.00 -0.01 0.00 0.04 0.02 0.00 -0.03 3 6 0.01 0.00 0.02 0.01 0.06 -0.04 -0.01 -0.06 0.04 4 1 0.06 0.19 -0.30 -0.07 -0.15 0.32 0.05 0.15 -0.33 5 1 -0.10 0.27 0.02 0.09 -0.32 -0.05 -0.09 0.32 0.05 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 0.00 0.09 0.00 -0.03 0.00 0.02 -0.02 0.00 0.02 10 1 0.00 -0.26 0.00 -0.01 0.00 0.04 -0.02 0.00 0.03 11 6 0.01 0.00 0.02 0.01 -0.06 -0.04 0.01 -0.06 -0.04 12 1 0.06 -0.19 -0.30 -0.07 0.15 0.32 -0.05 0.15 0.33 13 1 -0.10 -0.27 0.02 0.09 0.32 -0.05 0.09 0.32 -0.05 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 -- 1556.0673 1609.5403 3127.8825 Red. masses -- 1.6155 2.9395 1.0584 Frc consts -- 2.3047 4.4867 6.1007 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 2 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 3 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 -0.03 0.02 4 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 -0.11 0.30 0.16 5 1 -0.11 0.33 0.04 0.04 -0.31 -0.07 0.05 0.02 -0.34 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 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 10 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 11 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 0.03 0.02 12 1 0.01 0.07 0.29 -0.03 0.01 0.22 -0.11 -0.30 0.16 13 1 0.11 0.33 -0.04 0.04 0.31 -0.07 0.05 -0.02 -0.34 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 -- 3128.9170 3132.0872 3132.6185 Red. masses -- 1.0586 1.0573 1.0602 Frc consts -- 6.1060 6.1111 6.1299 IR Inten -- 25.2926 52.7868 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 2 1 -0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 -0.28 3 6 -0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 4 1 0.12 -0.31 -0.16 0.11 -0.29 -0.15 -0.11 0.29 0.15 5 1 -0.05 -0.01 0.30 -0.05 -0.02 0.35 0.05 0.01 -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 0.30 0.05 -0.02 -0.35 0.05 -0.01 -0.28 9 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 10 1 -0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 0.28 11 6 -0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 12 1 0.12 0.31 -0.16 -0.11 -0.29 0.15 0.11 0.29 -0.15 13 1 -0.05 0.01 0.30 0.05 -0.02 -0.35 -0.05 0.01 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 0.30 -0.05 -0.02 0.35 -0.05 -0.01 0.28 37 38 39 A A A Frequencies -- 3143.6706 3144.9514 3196.4091 Red. masses -- 1.0885 1.0860 1.1149 Frc consts -- 6.3382 6.3288 6.7111 IR Inten -- 21.8233 0.0000 11.1854 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.24 0.00 0.60 -0.23 0.00 0.57 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.02 -0.04 4 1 -0.01 0.03 0.02 -0.03 0.07 0.04 -0.12 0.30 0.14 5 1 0.03 0.01 -0.19 0.03 0.02 -0.22 -0.05 -0.03 0.34 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 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.24 0.00 0.60 0.23 0.00 -0.57 0.00 0.00 0.00 11 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.02 0.04 12 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 0.12 0.30 -0.14 13 1 0.03 -0.01 -0.19 -0.03 0.02 0.22 0.05 -0.03 -0.34 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 -- 3199.7249 3200.5402 3202.7661 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7221 6.7229 6.7209 IR Inten -- 0.0000 0.0000 62.0442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 0.16 3 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 4 1 0.11 -0.30 -0.14 0.11 -0.29 -0.14 -0.11 0.28 0.13 5 1 0.05 0.03 -0.34 0.05 0.03 -0.35 -0.05 -0.03 0.35 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 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 0.16 11 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 12 1 -0.11 -0.30 0.14 0.11 0.29 -0.14 -0.11 -0.28 0.13 13 1 -0.05 0.03 0.34 0.05 -0.03 -0.35 -0.05 0.03 0.35 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.73559 443.32074 733.84705 X 0.99990 0.00001 -0.01409 Y -0.00001 1.00000 0.00000 Z 0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21668 0.19538 0.11803 Rotational constants (GHZ): 4.51484 4.07096 2.45929 1 imaginary frequencies ignored. Zero-point vibrational energy 372963.4 (Joules/Mol) 89.14038 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.84 385.50 540.42 557.86 632.15 (Kelvin) 700.67 745.80 1122.71 1138.79 1192.06 1270.04 1353.26 1422.65 1424.40 1441.87 1491.65 1515.62 1519.43 1621.76 1622.26 1670.18 1812.88 1829.63 1866.26 1872.79 2071.18 2118.68 2229.41 2230.84 2238.83 2315.77 4500.32 4501.81 4506.37 4507.13 4523.04 4524.88 4598.91 4603.68 4604.86 4608.06 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147975 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409008 Sum of electronic and thermal Enthalpies= -234.408064 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.856 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.848 2.185 Vibration 2 0.673 1.732 1.609 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.882901D-52 -52.054088 -119.858967 Total V=0 0.193281D+14 13.286189 30.592580 Vib (Bot) 0.234002D-64 -64.630780 -148.817871 Vib (Bot) 1 0.102731D+01 0.011700 0.026939 Vib (Bot) 2 0.722047D+00 -0.141434 -0.325665 Vib (Bot) 3 0.482832D+00 -0.316204 -0.728087 Vib (Bot) 4 0.463778D+00 -0.333690 -0.768349 Vib (Bot) 5 0.393653D+00 -0.404886 -0.932285 Vib (Bot) 6 0.341362D+00 -0.466785 -1.074812 Vib (Bot) 7 0.311865D+00 -0.506034 -1.165186 Vib (V=0) 0.512267D+01 0.709497 1.633676 Vib (V=0) 1 0.164252D+01 0.215511 0.496233 Vib (V=0) 2 0.137827D+01 0.139333 0.320827 Vib (V=0) 3 0.119507D+01 0.077394 0.178207 Vib (V=0) 4 0.118198D+01 0.072608 0.167187 Vib (V=0) 5 0.113637D+01 0.055519 0.127836 Vib (V=0) 6 0.110542D+01 0.043526 0.100221 Vib (V=0) 7 0.108929D+01 0.037142 0.085524 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129091D+06 5.110895 11.768270 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012306 -0.000000088 -0.000037336 2 1 -0.000004349 -0.000000083 0.000008142 3 6 -0.000000231 -0.000029020 0.000011548 4 1 -0.000001257 0.000005070 -0.000000410 5 1 0.000004190 0.000000005 -0.000003756 6 6 -0.000000889 0.000029308 0.000011444 7 1 -0.000001069 -0.000005074 -0.000000328 8 1 0.000004448 -0.000000078 -0.000003718 9 6 -0.000012368 0.000000202 0.000037306 10 1 0.000004345 0.000000070 -0.000008119 11 6 0.000001026 -0.000029395 -0.000011499 12 1 0.000001072 0.000005114 0.000000325 13 1 -0.000004460 0.000000116 0.000003801 14 6 0.000000214 0.000028883 -0.000011653 15 1 0.000001229 -0.000005031 0.000000427 16 1 -0.000004207 0.000000002 0.000003826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037336 RMS 0.000012446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026985 RMS 0.000005374 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01959 0.00414 0.00588 0.00592 0.00642 Eigenvalues --- 0.01443 0.01527 0.01738 0.01808 0.01868 Eigenvalues --- 0.02091 0.02361 0.02419 0.02425 0.02628 Eigenvalues --- 0.04100 0.05829 0.06359 0.07188 0.07506 Eigenvalues --- 0.08589 0.08757 0.09066 0.09326 0.10859 Eigenvalues --- 0.10880 0.11462 0.13842 0.25468 0.25610 Eigenvalues --- 0.27647 0.28553 0.28625 0.29545 0.30260 Eigenvalues --- 0.32771 0.33919 0.34579 0.34980 0.38940 Eigenvalues --- 0.45137 0.47084 Eigenvectors required to have negative eigenvalues: R13 R6 R14 R9 R16 1 -0.36277 0.36277 -0.23093 0.23093 -0.23093 R7 R10 R15 R8 R17 1 0.23093 0.13742 -0.13742 0.13742 -0.13742 Angle between quadratic step and forces= 75.30 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R2 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R3 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R4 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R5 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R6 3.71805 0.00000 0.00000 0.00019 0.00019 3.71824 R7 4.62076 0.00000 0.00000 0.00018 0.00018 4.62094 R8 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R9 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R10 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R11 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R12 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R13 3.71806 0.00000 0.00000 0.00019 0.00019 3.71824 R14 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R15 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R16 4.62076 0.00000 0.00000 0.00017 0.00017 4.62094 R17 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R18 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R19 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R20 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R21 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R22 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R23 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R24 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 A1 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A2 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A3 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A4 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 A5 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A6 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A7 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A8 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A9 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A10 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A11 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A12 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A13 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A14 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A15 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A16 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A17 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A18 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A19 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A20 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A21 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A22 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A23 1.45192 0.00000 0.00000 0.00001 0.00001 1.45193 A24 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A25 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A26 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A27 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A28 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A29 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A30 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A31 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A32 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A33 1.45192 0.00000 0.00000 0.00000 0.00000 1.45193 A34 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A35 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A36 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A37 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A38 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A39 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A40 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A41 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A42 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A43 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A44 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A45 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A46 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A47 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A48 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A49 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A50 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 0.39484 0.00000 0.00000 -0.00009 -0.00009 0.39475 D2 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85559 D3 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56688 D4 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D5 -1.13380 0.00000 0.00000 -0.00009 -0.00009 -1.13390 D6 3.09929 0.00000 0.00000 0.00005 0.00005 3.09933 D7 -0.72311 0.00000 0.00000 0.00010 0.00010 -0.72301 D8 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D9 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D10 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D11 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39475 D12 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85559 D13 1.56681 0.00000 0.00000 0.00007 0.00007 1.56688 D14 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D15 1.13381 0.00000 0.00000 0.00009 0.00009 1.13390 D16 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D17 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72301 D18 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D19 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D20 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D21 -0.94285 0.00000 0.00000 -0.00001 -0.00001 -0.94287 D22 0.94285 0.00000 0.00000 0.00001 0.00001 0.94287 D23 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56688 D24 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D25 -1.13381 0.00000 0.00000 -0.00009 -0.00009 -1.13390 D26 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39475 D27 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85559 D28 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D29 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D30 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D31 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D32 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72301 D33 1.56681 0.00000 0.00000 0.00007 0.00007 1.56688 D34 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D35 1.13380 0.00000 0.00000 0.00009 0.00009 1.13390 D36 -0.39484 0.00000 0.00000 0.00009 0.00009 -0.39475 D37 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85559 D38 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D39 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D40 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D41 -3.09929 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D42 0.72311 0.00000 0.00000 -0.00010 -0.00010 0.72301 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000108 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-5.281366D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,11) 1.9675 -DE/DX = 0.0 ! ! R7 R(3,12) 2.4452 -DE/DX = 0.0 ! ! R8 R(3,13) 2.3736 -DE/DX = 0.0 ! ! R9 R(4,11) 2.4452 -DE/DX = 0.0 ! ! R10 R(5,11) 2.3736 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R13 R(6,14) 1.9675 -DE/DX = 0.0 ! ! R14 R(6,15) 2.4452 -DE/DX = 0.0 ! ! R15 R(6,16) 2.3736 -DE/DX = 0.0 ! ! R16 R(7,14) 2.4452 -DE/DX = 0.0 ! ! R17 R(8,14) 2.3736 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R19 R(9,11) 1.4075 -DE/DX = 0.0 ! ! R20 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R21 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R22 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6355 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6354 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.951 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2534 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9644 -DE/DX = 0.0 ! ! A6 A(1,3,11) 103.6353 -DE/DX = 0.0 ! ! A7 A(1,3,12) 129.4133 -DE/DX = 0.0 ! ! A8 A(1,3,13) 92.2715 -DE/DX = 0.0 ! ! A9 A(4,3,5) 112.4944 -DE/DX = 0.0 ! ! A10 A(4,3,12) 88.5075 -DE/DX = 0.0 ! ! A11 A(4,3,13) 86.7984 -DE/DX = 0.0 ! ! A12 A(5,3,12) 83.189 -DE/DX = 0.0 ! ! A13 A(5,3,13) 124.4237 -DE/DX = 0.0 ! ! A14 A(12,3,13) 44.1261 -DE/DX = 0.0 ! ! A15 A(1,6,7) 118.2534 -DE/DX = 0.0 ! ! A16 A(1,6,8) 117.9645 -DE/DX = 0.0 ! ! A17 A(1,6,14) 103.6352 -DE/DX = 0.0 ! ! A18 A(1,6,15) 129.4131 -DE/DX = 0.0 ! ! A19 A(1,6,16) 92.2714 -DE/DX = 0.0 ! ! A20 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A21 A(7,6,15) 88.5074 -DE/DX = 0.0 ! ! A22 A(7,6,16) 86.7983 -DE/DX = 0.0 ! ! A23 A(8,6,15) 83.1889 -DE/DX = 0.0 ! ! A24 A(8,6,16) 124.4235 -DE/DX = 0.0 ! ! A25 A(15,6,16) 44.126 -DE/DX = 0.0 ! ! A26 A(10,9,11) 117.6354 -DE/DX = 0.0 ! ! A27 A(10,9,14) 117.6354 -DE/DX = 0.0 ! ! A28 A(11,9,14) 119.951 -DE/DX = 0.0 ! ! A29 A(3,11,9) 103.6352 -DE/DX = 0.0 ! ! A30 A(4,11,5) 44.126 -DE/DX = 0.0 ! ! A31 A(4,11,9) 129.4132 -DE/DX = 0.0 ! ! A32 A(4,11,12) 88.5074 -DE/DX = 0.0 ! ! A33 A(4,11,13) 83.1889 -DE/DX = 0.0 ! ! A34 A(5,11,9) 92.2714 -DE/DX = 0.0 ! ! A35 A(5,11,12) 86.7983 -DE/DX = 0.0 ! ! A36 A(5,11,13) 124.4235 -DE/DX = 0.0 ! ! A37 A(9,11,12) 118.2534 -DE/DX = 0.0 ! ! A38 A(9,11,13) 117.9645 -DE/DX = 0.0 ! ! A39 A(12,11,13) 112.4945 -DE/DX = 0.0 ! ! A40 A(6,14,9) 103.6353 -DE/DX = 0.0 ! ! A41 A(7,14,8) 44.1261 -DE/DX = 0.0 ! ! A42 A(7,14,9) 129.4132 -DE/DX = 0.0 ! ! A43 A(7,14,15) 88.5075 -DE/DX = 0.0 ! ! A44 A(7,14,16) 83.189 -DE/DX = 0.0 ! ! A45 A(8,14,9) 92.2714 -DE/DX = 0.0 ! ! A46 A(8,14,15) 86.7983 -DE/DX = 0.0 ! ! A47 A(8,14,16) 124.4237 -DE/DX = 0.0 ! ! A48 A(9,14,15) 118.2534 -DE/DX = 0.0 ! ! A49 A(9,14,16) 117.9644 -DE/DX = 0.0 ! ! A50 A(15,14,16) 112.4944 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.6228 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.6156 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -89.7714 -DE/DX = 0.0 ! ! D4 D(2,1,3,12) -91.1655 -DE/DX = 0.0 ! ! D5 D(2,1,3,13) -64.9622 -DE/DX = 0.0 ! ! D6 D(6,1,3,4) 177.576 -DE/DX = 0.0 ! ! D7 D(6,1,3,5) -41.4312 -DE/DX = 0.0 ! ! D8 D(6,1,3,11) 65.1818 -DE/DX = 0.0 ! ! D9 D(6,1,3,12) 63.7877 -DE/DX = 0.0 ! ! D10 D(6,1,3,13) 89.991 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -22.6225 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -163.6157 -DE/DX = 0.0 ! ! D13 D(2,1,6,14) 89.7715 -DE/DX = 0.0 ! ! D14 D(2,1,6,15) 91.1656 -DE/DX = 0.0 ! ! D15 D(2,1,6,16) 64.9623 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) -177.5758 -DE/DX = 0.0 ! ! D17 D(3,1,6,8) 41.431 -DE/DX = 0.0 ! ! D18 D(3,1,6,14) -65.1818 -DE/DX = 0.0 ! ! D19 D(3,1,6,15) -63.7877 -DE/DX = 0.0 ! ! D20 D(3,1,6,16) -89.9909 -DE/DX = 0.0 ! ! D21 D(1,3,11,9) -54.0216 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.0216 -DE/DX = 0.0 ! ! D23 D(10,9,11,3) -89.7715 -DE/DX = 0.0 ! ! D24 D(10,9,11,4) -91.1656 -DE/DX = 0.0 ! ! D25 D(10,9,11,5) -64.9623 -DE/DX = 0.0 ! ! D26 D(10,9,11,12) 22.6225 -DE/DX = 0.0 ! ! D27 D(10,9,11,13) 163.6157 -DE/DX = 0.0 ! ! D28 D(14,9,11,3) 65.1818 -DE/DX = 0.0 ! ! D29 D(14,9,11,4) 63.7877 -DE/DX = 0.0 ! ! D30 D(14,9,11,5) 89.9909 -DE/DX = 0.0 ! ! D31 D(14,9,11,12) 177.5758 -DE/DX = 0.0 ! ! D32 D(14,9,11,13) -41.431 -DE/DX = 0.0 ! ! D33 D(10,9,14,6) 89.7715 -DE/DX = 0.0 ! ! D34 D(10,9,14,7) 91.1655 -DE/DX = 0.0 ! ! D35 D(10,9,14,8) 64.9622 -DE/DX = 0.0 ! ! D36 D(10,9,14,15) -22.6227 -DE/DX = 0.0 ! ! D37 D(10,9,14,16) -163.6156 -DE/DX = 0.0 ! ! D38 D(11,9,14,6) -65.1818 -DE/DX = 0.0 ! ! D39 D(11,9,14,7) -63.7877 -DE/DX = 0.0 ! ! D40 D(11,9,14,8) -89.991 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.576 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 17:11:24 2013.