Entering Link 1 = C:\G09W\l1.exe PID= 1208. 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 06-Feb-2013 ****************************************** %mem=2GB %chk=\\ic.ac.uk\homes\mc1210\Desktop\module 3\part_2\chairoptfre631\chair631optf re.chk --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=4,11=1,14=-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=1,11=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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.97742 1.20586 -0.25686 H 1.30157 2.12533 0.1984 H 0.823 1.27782 -1.31747 C 0.97664 -1.20651 -0.2567 H 0.82251 -1.27835 -1.31741 H 1.30009 -2.12617 0.19869 H 1.8043 -0.00049 1.27961 C 1.41248 -0.00045 0.27764 C -0.97746 -1.20586 0.2567 H -1.30161 -2.12527 -0.19867 H -0.82324 -1.27788 1.31736 C -0.97655 1.20648 0.25685 H -0.82224 1.27818 1.31753 H -1.30016 2.12619 -0.19832 H -1.80439 0.00069 -1.27959 C -1.41251 0.00047 -0.27765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.0204 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.3922 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.4572 calculate D2E/DX2 analytically ! ! R7 R(2,12) 2.4571 calculate D2E/DX2 analytically ! ! R8 R(3,12) 2.3921 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.076 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(4,9) 2.0204 calculate D2E/DX2 analytically ! ! R13 R(4,10) 2.4572 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.3921 calculate D2E/DX2 analytically ! ! R15 R(5,9) 2.3923 calculate D2E/DX2 analytically ! ! R16 R(6,9) 2.4571 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.0759 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(9,16) 1.3893 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0742 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.076 calculate D2E/DX2 analytically ! ! R23 R(12,16) 1.3893 calculate D2E/DX2 analytically ! ! R24 R(15,16) 1.0759 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8168 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.0033 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 85.546 calculate D2E/DX2 analytically ! ! A4 A(2,1,14) 87.082 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 118.8837 calculate D2E/DX2 analytically ! ! A6 A(3,1,13) 122.6589 calculate D2E/DX2 analytically ! ! A7 A(3,1,14) 82.2525 calculate D2E/DX2 analytically ! ! A8 A(8,1,12) 101.8477 calculate D2E/DX2 analytically ! ! A9 A(8,1,13) 90.4949 calculate D2E/DX2 analytically ! ! A10 A(8,1,14) 127.3235 calculate D2E/DX2 analytically ! ! A11 A(13,1,14) 43.5888 calculate D2E/DX2 analytically ! ! A12 A(5,4,6) 113.8201 calculate D2E/DX2 analytically ! ! A13 A(5,4,8) 118.8705 calculate D2E/DX2 analytically ! ! A14 A(5,4,10) 82.2583 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.6682 calculate D2E/DX2 analytically ! ! A16 A(6,4,8) 119.0063 calculate D2E/DX2 analytically ! ! A17 A(6,4,10) 87.0846 calculate D2E/DX2 analytically ! ! A18 A(6,4,11) 85.5374 calculate D2E/DX2 analytically ! ! A19 A(8,4,9) 101.8536 calculate D2E/DX2 analytically ! ! A20 A(8,4,10) 127.3286 calculate D2E/DX2 analytically ! ! A21 A(8,4,11) 90.5077 calculate D2E/DX2 analytically ! ! A22 A(10,4,11) 43.5888 calculate D2E/DX2 analytically ! ! A23 A(1,8,4) 120.502 calculate D2E/DX2 analytically ! ! A24 A(1,8,7) 118.189 calculate D2E/DX2 analytically ! ! A25 A(4,8,7) 118.1922 calculate D2E/DX2 analytically ! ! A26 A(4,9,16) 101.8538 calculate D2E/DX2 analytically ! ! A27 A(5,9,6) 43.5894 calculate D2E/DX2 analytically ! ! A28 A(5,9,10) 85.5442 calculate D2E/DX2 analytically ! ! A29 A(5,9,11) 122.6586 calculate D2E/DX2 analytically ! ! A30 A(5,9,16) 90.5067 calculate D2E/DX2 analytically ! ! A31 A(6,9,10) 87.0886 calculate D2E/DX2 analytically ! ! A32 A(6,9,11) 82.2489 calculate D2E/DX2 analytically ! ! A33 A(6,9,16) 127.3302 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 113.8181 calculate D2E/DX2 analytically ! ! A35 A(10,9,16) 119.0029 calculate D2E/DX2 analytically ! ! A36 A(11,9,16) 118.8773 calculate D2E/DX2 analytically ! ! A37 A(1,12,16) 101.8522 calculate D2E/DX2 analytically ! ! A38 A(2,12,3) 43.5895 calculate D2E/DX2 analytically ! ! A39 A(2,12,13) 82.2616 calculate D2E/DX2 analytically ! ! A40 A(2,12,14) 87.0849 calculate D2E/DX2 analytically ! ! A41 A(2,12,16) 127.3287 calculate D2E/DX2 analytically ! ! A42 A(3,12,13) 122.6688 calculate D2E/DX2 analytically ! ! A43 A(3,12,14) 85.5468 calculate D2E/DX2 analytically ! ! A44 A(3,12,16) 90.5013 calculate D2E/DX2 analytically ! ! A45 A(13,12,14) 113.8184 calculate D2E/DX2 analytically ! ! A46 A(13,12,16) 118.8733 calculate D2E/DX2 analytically ! ! A47 A(14,12,16) 119.0029 calculate D2E/DX2 analytically ! ! A48 A(9,16,12) 120.499 calculate D2E/DX2 analytically ! ! A49 A(9,16,15) 118.1933 calculate D2E/DX2 analytically ! ! A50 A(12,16,15) 118.191 calculate D2E/DX2 analytically ! ! D1 D(2,1,8,4) 177.774 calculate D2E/DX2 analytically ! ! D2 D(2,1,8,7) 18.0859 calculate D2E/DX2 analytically ! ! D3 D(3,1,8,4) -35.8029 calculate D2E/DX2 analytically ! ! D4 D(3,1,8,7) 164.509 calculate D2E/DX2 analytically ! ! D5 D(12,1,8,4) 68.4633 calculate D2E/DX2 analytically ! ! D6 D(12,1,8,7) -91.2248 calculate D2E/DX2 analytically ! ! D7 D(13,1,8,4) 92.593 calculate D2E/DX2 analytically ! ! D8 D(13,1,8,7) -67.0951 calculate D2E/DX2 analytically ! ! D9 D(14,1,8,4) 67.3178 calculate D2E/DX2 analytically ! ! D10 D(14,1,8,7) -92.3703 calculate D2E/DX2 analytically ! ! D11 D(8,1,12,16) -54.9835 calculate D2E/DX2 analytically ! ! D12 D(5,4,8,1) 35.8204 calculate D2E/DX2 analytically ! ! D13 D(5,4,8,7) -164.4921 calculate D2E/DX2 analytically ! ! D14 D(6,4,8,1) -177.7683 calculate D2E/DX2 analytically ! ! D15 D(6,4,8,7) -18.0808 calculate D2E/DX2 analytically ! ! D16 D(9,4,8,1) -68.4556 calculate D2E/DX2 analytically ! ! D17 D(9,4,8,7) 91.2319 calculate D2E/DX2 analytically ! ! D18 D(10,4,8,1) -67.3006 calculate D2E/DX2 analytically ! ! D19 D(10,4,8,7) 92.3869 calculate D2E/DX2 analytically ! ! D20 D(11,4,8,1) -92.5901 calculate D2E/DX2 analytically ! ! D21 D(11,4,8,7) 67.0973 calculate D2E/DX2 analytically ! ! D22 D(8,4,9,16) 54.966 calculate D2E/DX2 analytically ! ! D23 D(4,9,16,12) -68.4527 calculate D2E/DX2 analytically ! ! D24 D(4,9,16,15) 91.2356 calculate D2E/DX2 analytically ! ! D25 D(5,9,16,12) -92.5849 calculate D2E/DX2 analytically ! ! D26 D(5,9,16,15) 67.1034 calculate D2E/DX2 analytically ! ! D27 D(6,9,16,12) -67.2985 calculate D2E/DX2 analytically ! ! D28 D(6,9,16,15) 92.3898 calculate D2E/DX2 analytically ! ! D29 D(10,9,16,12) -177.7703 calculate D2E/DX2 analytically ! ! D30 D(10,9,16,15) -18.082 calculate D2E/DX2 analytically ! ! D31 D(11,9,16,12) 35.8162 calculate D2E/DX2 analytically ! ! D32 D(11,9,16,15) -164.4955 calculate D2E/DX2 analytically ! ! D33 D(1,12,16,9) 68.4627 calculate D2E/DX2 analytically ! ! D34 D(1,12,16,15) -91.226 calculate D2E/DX2 analytically ! ! D35 D(2,12,16,9) 67.3157 calculate D2E/DX2 analytically ! ! D36 D(2,12,16,15) -92.373 calculate D2E/DX2 analytically ! ! D37 D(3,12,16,9) 92.5951 calculate D2E/DX2 analytically ! ! D38 D(3,12,16,15) -67.0936 calculate D2E/DX2 analytically ! ! D39 D(13,12,16,9) -35.8127 calculate D2E/DX2 analytically ! ! D40 D(13,12,16,15) 164.4986 calculate D2E/DX2 analytically ! ! D41 D(14,12,16,9) 177.7806 calculate D2E/DX2 analytically ! ! D42 D(14,12,16,15) 18.0918 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977417 1.205859 -0.256855 2 1 0 1.301566 2.125325 0.198402 3 1 0 0.823003 1.277818 -1.317473 4 6 0 0.976639 -1.206513 -0.256703 5 1 0 0.822514 -1.278346 -1.317410 6 1 0 1.300087 -2.126169 0.198685 7 1 0 1.804304 -0.000486 1.279605 8 6 0 1.412483 -0.000448 0.277638 9 6 0 -0.977459 -1.205864 0.256696 10 1 0 -1.301609 -2.125273 -0.198674 11 1 0 -0.823236 -1.277876 1.317357 12 6 0 -0.976548 1.206484 0.256853 13 1 0 -0.822237 1.278179 1.317534 14 1 0 -1.300155 2.126193 -0.198318 15 1 0 -1.804386 0.000693 -1.279590 16 6 0 -1.412505 0.000472 -0.277650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 H 1.074212 1.801435 0.000000 4 C 2.412372 3.378438 2.705686 0.000000 5 H 2.705558 3.756615 2.556164 1.074250 0.000000 6 H 3.378468 4.251494 3.756790 1.075994 1.801506 7 H 2.121254 2.437379 3.056440 2.121267 3.056358 8 C 1.389295 2.130139 2.127400 1.389271 2.127267 9 C 3.146694 4.036604 3.447948 2.020415 2.392272 10 H 4.036556 5.000177 4.164939 2.457214 2.545733 11 H 3.448106 4.165168 4.022935 2.392135 3.106524 12 C 2.020365 2.457130 2.392065 3.146623 3.448088 13 H 2.392213 2.545712 3.106457 3.447879 4.022929 14 H 2.457189 2.631794 2.545594 4.036599 4.165210 15 H 3.199506 4.042952 2.921585 3.199648 2.921981 16 C 2.676774 3.479627 2.776750 2.676800 2.777010 6 7 8 9 10 6 H 0.000000 7 H 2.437448 0.000000 8 C 2.130154 1.075854 0.000000 9 C 2.457141 3.199607 2.676806 0.000000 10 H 2.631866 4.043108 3.479662 1.075987 0.000000 11 H 2.545492 2.921835 2.776919 1.074231 1.801464 12 C 4.036462 3.199365 2.676674 2.412348 3.378428 13 H 4.164813 2.921496 2.776733 2.705539 3.756617 14 H 5.000145 4.042856 3.479589 3.378428 4.251466 15 H 4.043092 4.424039 3.573962 2.121264 2.437395 16 C 3.479605 3.573920 2.879045 1.389258 2.130100 11 12 13 14 15 11 H 0.000000 12 C 2.705590 0.000000 13 H 2.556055 1.074242 0.000000 14 H 3.756649 1.075996 1.801483 0.000000 15 H 3.056391 2.121298 3.056410 2.437447 0.000000 16 C 2.127313 1.389322 2.127337 2.130166 1.075851 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977413 -1.205862 -0.256855 2 1 0 -1.301559 -2.125329 0.198402 3 1 0 -0.822998 -1.277821 -1.317473 4 6 0 -0.976643 1.206510 -0.256703 5 1 0 -0.822518 1.278343 -1.317410 6 1 0 -1.300094 2.126165 0.198685 7 1 0 -1.804304 0.000480 1.279605 8 6 0 -1.412483 0.000443 0.277638 9 6 0 0.977455 1.205867 0.256696 10 1 0 1.301602 2.125277 -0.198674 11 1 0 0.823232 1.277879 1.317357 12 6 0 0.976552 -1.206481 0.256853 13 1 0 0.822242 -1.278176 1.317534 14 1 0 1.300162 -2.126189 -0.198318 15 1 0 1.804386 -0.000687 -1.279590 16 6 0 1.412505 -0.000467 -0.277650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906739 4.0337930 2.4716735 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 231.7598657388 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) = -234.554470494 A.U. after 13 cycles Convg = 0.3987D-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= 1.32D-02 4.54D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 9.34D-05 1.66D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 1.59D-07 8.07D-05. 14 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.02D-10 1.67D-06. Inverted reduced A of dimension 194 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 -- -10.16428 -0.80946 -0.75411 -0.69867 -0.63358 Alpha occ. eigenvalues -- -0.55681 -0.54559 -0.47459 -0.45425 -0.43562 Alpha occ. eigenvalues -- -0.40536 -0.37428 -0.36276 -0.35924 -0.35145 Alpha occ. eigenvalues -- -0.33795 -0.25145 -0.19862 Alpha virt. eigenvalues -- 0.00314 0.05042 0.11105 0.11488 0.13349 Alpha virt. eigenvalues -- 0.14415 0.15287 0.15850 0.19326 0.19532 Alpha virt. eigenvalues -- 0.20365 0.20556 0.22948 0.31505 0.32009 Alpha virt. eigenvalues -- 0.36211 0.36527 0.50414 0.50720 0.51346 Alpha virt. eigenvalues -- 0.52544 0.57458 0.57526 0.60768 0.63213 Alpha virt. eigenvalues -- 0.63414 0.65705 0.67287 0.73335 0.75328 Alpha virt. eigenvalues -- 0.80034 0.81748 0.82565 0.85337 0.87111 Alpha virt. eigenvalues -- 0.87619 0.88490 0.91304 0.95032 0.95385 Alpha virt. eigenvalues -- 0.96031 0.97171 0.99105 1.07666 1.17184 Alpha virt. eigenvalues -- 1.18932 1.22737 1.23589 1.37999 1.39787 Alpha virt. eigenvalues -- 1.41911 1.54301 1.56237 1.56327 1.73334 Alpha virt. eigenvalues -- 1.74433 1.74772 1.79715 1.81796 1.90163 Alpha virt. eigenvalues -- 1.99384 2.02589 2.04833 2.07417 2.08756 Alpha virt. eigenvalues -- 2.10249 2.24499 2.27060 2.27315 2.27766 Alpha virt. eigenvalues -- 2.30196 2.30996 2.33058 2.50892 2.54259 Alpha virt. eigenvalues -- 2.60299 2.60514 2.77894 2.81346 2.86795 Alpha virt. eigenvalues -- 2.89750 4.17399 4.27040 4.28237 4.41851 Alpha virt. eigenvalues -- 4.42270 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088257 0.362200 0.377045 -0.046242 -0.009276 0.005825 2 H 0.362200 0.574626 -0.042444 0.005825 -0.000096 -0.000231 3 H 0.377045 -0.042444 0.571784 -0.009272 0.005320 -0.000096 4 C -0.046242 0.005825 -0.009272 5.088280 0.377043 0.362201 5 H -0.009276 -0.000096 0.005320 0.377043 0.571792 -0.042439 6 H 0.005825 -0.000231 -0.000096 0.362201 -0.042439 0.574627 7 H -0.054907 -0.007557 0.005997 -0.054914 0.005998 -0.007557 8 C 0.566656 -0.028271 -0.033445 0.566693 -0.033453 -0.028274 9 C -0.023389 0.000595 -0.000204 0.137344 -0.020628 -0.008702 10 H 0.000595 -0.000002 -0.000044 -0.008698 -0.002027 -0.000772 11 H -0.000205 -0.000044 0.000080 -0.020637 0.002259 -0.002028 12 C 0.137377 -0.008701 -0.020641 -0.023394 -0.000205 0.000595 13 H -0.020637 -0.002027 0.002260 -0.000205 0.000080 -0.000044 14 H -0.008702 -0.000773 -0.002027 0.000595 -0.000044 -0.000002 15 H -0.001123 -0.000045 0.001552 -0.001122 0.001550 -0.000045 16 C -0.038322 0.001938 -0.006982 -0.038327 -0.006981 0.001938 7 8 9 10 11 12 1 C -0.054907 0.566656 -0.023389 0.000595 -0.000205 0.137377 2 H -0.007557 -0.028271 0.000595 -0.000002 -0.000044 -0.008701 3 H 0.005997 -0.033445 -0.000204 -0.000044 0.000080 -0.020641 4 C -0.054914 0.566693 0.137344 -0.008698 -0.020637 -0.023394 5 H 0.005998 -0.033453 -0.020628 -0.002027 0.002259 -0.000205 6 H -0.007557 -0.028274 -0.008702 -0.000772 -0.002028 0.000595 7 H 0.617819 0.379946 -0.001121 -0.000045 0.001550 -0.001124 8 C 0.379946 4.786372 -0.038323 0.001938 -0.006983 -0.038331 9 C -0.001121 -0.038323 5.088244 0.362201 0.377048 -0.046243 10 H -0.000045 0.001938 0.362201 0.574633 -0.042444 0.005826 11 H 0.001550 -0.006983 0.377048 -0.042444 0.571792 -0.009276 12 C -0.001124 -0.038331 -0.046243 0.005826 -0.009276 5.088314 13 H 0.001552 -0.006983 -0.009274 -0.000096 0.005321 0.377043 14 H -0.000045 0.001938 0.005825 -0.000231 -0.000096 0.362196 15 H 0.000027 -0.000374 -0.054908 -0.007558 0.005998 -0.054909 16 C -0.000374 -0.052452 0.566694 -0.028275 -0.033449 0.566646 13 14 15 16 1 C -0.020637 -0.008702 -0.001123 -0.038322 2 H -0.002027 -0.000773 -0.000045 0.001938 3 H 0.002260 -0.002027 0.001552 -0.006982 4 C -0.000205 0.000595 -0.001122 -0.038327 5 H 0.000080 -0.000044 0.001550 -0.006981 6 H -0.000044 -0.000002 -0.000045 0.001938 7 H 0.001552 -0.000045 0.000027 -0.000374 8 C -0.006983 0.001938 -0.000374 -0.052452 9 C -0.009274 0.005825 -0.054908 0.566694 10 H -0.000096 -0.000231 -0.007558 -0.028275 11 H 0.005321 -0.000096 0.005998 -0.033449 12 C 0.377043 0.362196 -0.054909 0.566646 13 H 0.571794 -0.042439 0.005997 -0.033451 14 H -0.042439 0.574633 -0.007555 -0.028273 15 H 0.005997 -0.007555 0.617814 0.379946 16 C -0.033451 -0.028273 0.379946 4.786388 Mulliken atomic charges: 1 1 C -0.335153 2 H 0.145007 3 H 0.151119 4 C -0.335172 5 H 0.151108 6 H 0.145005 7 H 0.114754 8 C -0.036654 9 C -0.335159 10 H 0.145001 11 H 0.151114 12 C -0.335172 13 H 0.151108 14 H 0.145001 15 H 0.114756 16 C -0.036663 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039027 4 C -0.039059 8 C 0.078100 9 C -0.039044 12 C -0.039063 16 C 0.078093 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.870111 2 H 0.496889 3 H 0.367183 4 C -0.870162 5 H 0.367199 6 H 0.496879 7 H 0.421640 8 C -0.409509 9 C -0.870162 10 H 0.496885 11 H 0.367201 12 C -0.870173 13 H 0.367170 14 H 0.496898 15 H 0.421660 16 C -0.409487 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006039 2 H 0.000000 3 H 0.000000 4 C -0.006084 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.012131 9 C -0.006076 10 H 0.000000 11 H 0.000000 12 C -0.006106 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.012173 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 567.5854 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2002 YY= -35.4645 ZZ= -36.1376 XY= 0.0023 XZ= -1.7065 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2661 YY= 2.4696 ZZ= 1.7965 XY= 0.0023 XZ= -1.7065 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= -0.0005 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0006 XXZ= -0.0003 XZZ= -0.0001 YZZ= 0.0003 YYZ= 0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7064 YYYY= -312.4315 ZZZZ= -90.7529 XXXY= 0.0156 XXXZ= -10.3656 YYYX= 0.0045 YYYZ= 0.0053 ZZZX= -1.5175 ZZZY= 0.0012 XXYY= -110.9274 XXZZ= -72.9734 YYZZ= -69.1445 XXYZ= 0.0006 YYXZ= -3.5258 ZZXY= 0.0003 N-N= 2.317598657388D+02 E-N=-1.005915027216D+03 KE= 2.325126949054D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.988 0.001 120.964 -11.615 0.005 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 -0.005842317 0.002144910 0.004222907 2 1 0.003740542 0.008024033 0.002747981 3 1 -0.000690324 0.001034019 -0.009264012 4 6 -0.005822863 -0.002142579 0.004175240 5 1 -0.000704833 -0.001048368 -0.009234784 6 1 0.003734895 -0.008020648 0.002744792 7 1 0.002583257 0.000000359 0.009827325 8 6 0.009020039 0.000003752 -0.004154383 9 6 0.005826440 -0.002159189 -0.004194178 10 1 -0.003736981 -0.008026292 -0.002748089 11 1 0.000698233 -0.001041670 0.009249259 12 6 0.005815017 0.002123071 -0.004203606 13 1 0.000699472 0.001042228 0.009241457 14 1 -0.003729741 0.008022935 -0.002744804 15 1 -0.002583477 0.000000878 -0.009828949 16 6 -0.009007360 0.000042562 0.004163845 ------------------------------------------------------------------- Cartesian Forces: Max 0.009828949 RMS 0.005244345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012660619 RMS 0.003464790 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 0.01741 0.01866 Eigenvalues --- 0.02006 0.02194 0.02230 0.02262 0.02427 Eigenvalues --- 0.04112 0.05684 0.06678 0.07347 0.07744 Eigenvalues --- 0.08721 0.08822 0.09132 0.09298 0.11268 Eigenvalues --- 0.11504 0.11997 0.13908 0.28116 0.28272 Eigenvalues --- 0.30286 0.31164 0.31406 0.32053 0.32926 Eigenvalues --- 0.35684 0.37417 0.37708 0.38085 0.42272 Eigenvalues --- 0.49320 0.52017 Eigenvectors required to have negative eigenvalues: R4 R12 R13 R6 R7 1 0.35929 -0.35926 -0.22686 0.22686 0.22684 R16 R5 R15 R8 R14 1 -0.22683 0.13749 -0.13747 0.13746 -0.13743 RFO step: Lambda0=3.952907966D-10 Lambda=-4.41982975D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01403304 RMS(Int)= 0.00039117 Iteration 2 RMS(Cart)= 0.00022324 RMS(Int)= 0.00021688 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00021688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00668 0.00000 0.02390 0.02397 2.05730 R2 2.02997 0.00793 0.00000 0.02479 0.02480 2.05477 R3 2.62539 0.01264 0.00000 0.02795 0.02795 2.65334 R4 3.81794 -0.00205 0.00000 -0.04104 -0.04121 3.77672 R5 4.52063 0.00097 0.00000 -0.00392 -0.00385 4.51677 R6 4.64341 0.00272 0.00000 0.01582 0.01579 4.65920 R7 4.64330 0.00272 0.00000 0.01593 0.01590 4.65920 R8 4.52035 0.00098 0.00000 -0.00367 -0.00360 4.51675 R9 2.03004 0.00792 0.00000 0.02473 0.02474 2.05478 R10 2.03333 0.00667 0.00000 0.02389 0.02396 2.05730 R11 2.62534 0.01265 0.00000 0.02800 0.02800 2.65334 R12 3.81803 -0.00205 0.00000 -0.04116 -0.04133 3.77670 R13 4.64346 0.00272 0.00000 0.01577 0.01574 4.65921 R14 4.52048 0.00097 0.00000 -0.00382 -0.00375 4.51672 R15 4.52074 0.00097 0.00000 -0.00404 -0.00398 4.51676 R16 4.64332 0.00272 0.00000 0.01587 0.01584 4.65917 R17 2.03307 0.01010 0.00000 0.02601 0.02601 2.05908 R18 2.03332 0.00668 0.00000 0.02391 0.02398 2.05730 R19 2.03000 0.00792 0.00000 0.02476 0.02477 2.05477 R20 2.62532 0.01266 0.00000 0.02802 0.02802 2.65334 R21 2.03002 0.00792 0.00000 0.02474 0.02475 2.05477 R22 2.03334 0.00667 0.00000 0.02389 0.02396 2.05730 R23 2.62544 0.01262 0.00000 0.02790 0.02790 2.65334 R24 2.03306 0.01010 0.00000 0.02602 0.02602 2.05908 A1 1.98648 -0.00098 0.00000 -0.01519 -0.01573 1.97074 A2 2.07700 0.00103 0.00000 -0.00591 -0.00648 2.07052 A3 1.49306 -0.00021 0.00000 0.01846 0.01847 1.51153 A4 1.51987 -0.00123 0.00000 0.01832 0.01823 1.53810 A5 2.07491 -0.00020 0.00000 -0.00978 -0.01022 2.06469 A6 2.14080 0.00100 0.00000 0.01669 0.01661 2.15741 A7 1.43558 -0.00101 0.00000 0.00956 0.00968 1.44525 A8 1.77758 0.00063 0.00000 0.01945 0.01948 1.79706 A9 1.57943 -0.00021 0.00000 0.01906 0.01916 1.59859 A10 2.22221 0.00190 0.00000 0.02128 0.02117 2.24338 A11 0.76077 0.00228 0.00000 0.00443 0.00421 0.76498 A12 1.98653 -0.00099 0.00000 -0.01525 -0.01580 1.97074 A13 2.07468 -0.00018 0.00000 -0.00956 -0.01000 2.06468 A14 1.43568 -0.00102 0.00000 0.00943 0.00955 1.44523 A15 2.14096 0.00100 0.00000 0.01654 0.01646 2.15742 A16 2.07705 0.00102 0.00000 -0.00597 -0.00654 2.07051 A17 1.51991 -0.00122 0.00000 0.01830 0.01822 1.53813 A18 1.49291 -0.00021 0.00000 0.01855 0.01856 1.51147 A19 1.77768 0.00062 0.00000 0.01938 0.01942 1.79710 A20 2.22230 0.00190 0.00000 0.02122 0.02111 2.24342 A21 1.57966 -0.00022 0.00000 0.01892 0.01902 1.59867 A22 0.76077 0.00228 0.00000 0.00443 0.00421 0.76498 A23 2.10316 -0.00007 0.00000 -0.00407 -0.00463 2.09852 A24 2.06279 -0.00005 0.00000 -0.00563 -0.00592 2.05687 A25 2.06284 -0.00006 0.00000 -0.00568 -0.00597 2.05687 A26 1.77768 0.00062 0.00000 0.01938 0.01941 1.79710 A27 0.76078 0.00228 0.00000 0.00442 0.00421 0.76499 A28 1.49303 -0.00022 0.00000 0.01846 0.01847 1.51150 A29 2.14080 0.00100 0.00000 0.01668 0.01660 2.15740 A30 1.57964 -0.00021 0.00000 0.01894 0.01904 1.59868 A31 1.51998 -0.00123 0.00000 0.01825 0.01817 1.53815 A32 1.43551 -0.00102 0.00000 0.00957 0.00969 1.44520 A33 2.22233 0.00189 0.00000 0.02120 0.02109 2.24342 A34 1.98650 -0.00099 0.00000 -0.01522 -0.01577 1.97073 A35 2.07699 0.00103 0.00000 -0.00592 -0.00648 2.07051 A36 2.07480 -0.00019 0.00000 -0.00968 -0.01012 2.06468 A37 1.77766 0.00063 0.00000 0.01938 0.01941 1.79707 A38 0.76078 0.00229 0.00000 0.00442 0.00420 0.76498 A39 1.43574 -0.00102 0.00000 0.00941 0.00953 1.44527 A40 1.51992 -0.00123 0.00000 0.01827 0.01818 1.53810 A41 2.22231 0.00190 0.00000 0.02120 0.02109 2.24339 A42 2.14097 0.00100 0.00000 0.01653 0.01645 2.15742 A43 1.49307 -0.00021 0.00000 0.01844 0.01846 1.51153 A44 1.57955 -0.00022 0.00000 0.01896 0.01905 1.59860 A45 1.98651 -0.00099 0.00000 -0.01523 -0.01577 1.97074 A46 2.07473 -0.00019 0.00000 -0.00961 -0.01005 2.06468 A47 2.07699 0.00103 0.00000 -0.00591 -0.00647 2.07052 A48 2.10310 -0.00006 0.00000 -0.00402 -0.00458 2.09852 A49 2.06286 -0.00006 0.00000 -0.00570 -0.00599 2.05687 A50 2.06282 -0.00006 0.00000 -0.00566 -0.00595 2.05687 D1 3.10274 0.00012 0.00000 0.00290 0.00277 3.10552 D2 0.31566 0.00068 0.00000 0.05236 0.05221 0.36787 D3 -0.62488 -0.00047 0.00000 -0.05866 -0.05841 -0.68329 D4 2.87122 0.00009 0.00000 -0.00920 -0.00898 2.86224 D5 1.19491 -0.00120 0.00000 -0.03629 -0.03634 1.15858 D6 -1.59217 -0.00064 0.00000 0.01317 0.01310 -1.57907 D7 1.61605 0.00052 0.00000 -0.02903 -0.02898 1.58707 D8 -1.17103 0.00108 0.00000 0.02043 0.02045 -1.15058 D9 1.17492 -0.00072 0.00000 -0.03778 -0.03781 1.13711 D10 -1.61217 -0.00015 0.00000 0.01169 0.01163 -1.60054 D11 -0.95964 0.00044 0.00000 0.01129 0.01153 -0.94812 D12 0.62518 0.00047 0.00000 0.05844 0.05820 0.68338 D13 -2.87093 -0.00010 0.00000 0.00899 0.00877 -2.86216 D14 -3.10264 -0.00012 0.00000 -0.00296 -0.00283 -3.10547 D15 -0.31557 -0.00068 0.00000 -0.05241 -0.05225 -0.36782 D16 -1.19478 0.00120 0.00000 0.03621 0.03625 -1.15852 D17 1.59230 0.00064 0.00000 -0.01324 -0.01317 1.57913 D18 -1.17462 0.00072 0.00000 0.03760 0.03762 -1.13699 D19 1.61246 0.00015 0.00000 -0.01186 -0.01180 1.60066 D20 -1.61600 -0.00052 0.00000 0.02900 0.02895 -1.58705 D21 1.17107 -0.00108 0.00000 -0.02045 -0.02047 1.15060 D22 0.95934 -0.00044 0.00000 -0.01111 -0.01135 0.94799 D23 -1.19472 0.00120 0.00000 0.03617 0.03621 -1.15851 D24 1.59236 0.00063 0.00000 -0.01329 -0.01322 1.57915 D25 -1.61591 -0.00052 0.00000 0.02892 0.02888 -1.58704 D26 1.17118 -0.00109 0.00000 -0.02054 -0.02055 1.15062 D27 -1.17458 0.00072 0.00000 0.03758 0.03760 -1.13698 D28 1.61251 0.00015 0.00000 -0.01188 -0.01183 1.60068 D29 -3.10268 -0.00012 0.00000 -0.00294 -0.00281 -3.10549 D30 -0.31559 -0.00068 0.00000 -0.05240 -0.05224 -0.36783 D31 0.62511 0.00047 0.00000 0.05851 0.05826 0.68337 D32 -2.87099 -0.00010 0.00000 0.00905 0.00883 -2.86216 D33 1.19490 -0.00120 0.00000 -0.03629 -0.03633 1.15857 D34 -1.59219 -0.00064 0.00000 0.01318 0.01311 -1.57909 D35 1.17488 -0.00072 0.00000 -0.03775 -0.03778 1.13710 D36 -1.61221 -0.00015 0.00000 0.01172 0.01166 -1.60056 D37 1.61609 0.00052 0.00000 -0.02907 -0.02902 1.58707 D38 -1.17100 0.00108 0.00000 0.02040 0.02041 -1.15059 D39 -0.62505 -0.00047 0.00000 -0.05851 -0.05827 -0.68332 D40 2.87104 0.00009 0.00000 -0.00905 -0.00883 2.86221 D41 3.10286 0.00011 0.00000 0.00279 0.00266 3.10552 D42 0.31576 0.00068 0.00000 0.05225 0.05210 0.36786 Item Value Threshold Converged? Maximum Force 0.012661 0.000450 NO RMS Force 0.003465 0.000300 NO Maximum Displacement 0.037357 0.001800 NO RMS Displacement 0.013930 0.001200 NO Predicted change in Energy=-2.357398D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967777 1.217108 -0.250440 2 1 0 1.316941 2.145073 0.199199 3 1 0 0.827938 1.294177 -1.325989 4 6 0 0.966985 -1.217732 -0.250417 5 1 0 0.827181 -1.294743 -1.325979 6 1 0 1.315517 -2.145911 0.199273 7 1 0 1.818335 -0.000572 1.292917 8 6 0 1.428873 -0.000457 0.275279 9 6 0 -0.967797 -1.217107 0.250387 10 1 0 -1.316960 -2.145041 -0.199317 11 1 0 -0.828021 -1.294242 1.325942 12 6 0 -0.966984 1.217733 0.250486 13 1 0 -0.827109 1.294672 1.326043 14 1 0 -1.315541 2.145944 -0.199120 15 1 0 -1.818369 0.000660 -1.292899 16 6 0 -1.428889 0.000488 -0.275268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088674 0.000000 3 H 1.087336 1.813655 0.000000 4 C 2.434840 3.410730 2.736033 0.000000 5 H 2.736046 3.794518 2.588921 1.087341 0.000000 6 H 3.410728 4.290984 3.794518 1.088675 1.813658 7 H 2.141996 2.459960 3.084790 2.141999 3.084783 8 C 1.404085 2.149794 2.145055 1.404086 2.145050 9 C 3.150027 4.065329 3.466435 1.998545 2.390168 10 H 4.065302 5.049884 4.206923 2.465546 2.567044 11 H 3.466518 4.207053 4.058923 2.390148 3.126081 12 C 1.998556 2.465543 2.390159 3.150020 3.466527 13 H 2.390174 2.567082 3.126093 3.466435 4.058937 14 H 2.465545 2.662447 2.567069 4.065325 4.207065 15 H 3.213887 4.081057 2.945712 3.213945 2.945861 16 C 2.687896 3.516240 2.805515 2.687915 2.805614 6 7 8 9 10 6 H 0.000000 7 H 2.459953 0.000000 8 C 2.149791 1.089618 0.000000 9 C 2.465524 3.213932 2.687914 0.000000 10 H 2.662481 4.081126 3.516260 1.088674 0.000000 11 H 2.566998 2.945823 2.805591 1.087339 1.813653 12 C 4.065284 3.213865 2.687886 2.434840 3.410726 13 H 4.206908 2.945697 2.805516 2.736031 3.794510 14 H 5.049872 4.081040 3.516234 3.410732 4.290985 15 H 4.081126 4.462294 3.606073 2.141999 2.459953 16 C 3.516245 3.606060 2.910310 1.404085 2.149789 11 12 13 14 15 11 H 0.000000 12 C 2.736043 0.000000 13 H 2.588915 1.087339 0.000000 14 H 3.794518 1.088675 1.813657 0.000000 15 H 3.084784 2.141999 3.084789 2.459965 0.000000 16 C 2.145051 1.404087 2.145052 2.149797 1.089618 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966094 -1.217374 -0.255599 2 1 0 -1.317379 -2.145445 0.192168 3 1 0 -0.820523 -1.294388 -1.330390 4 6 0 -0.965993 1.217466 -0.255538 5 1 0 -0.820500 1.294533 -1.330342 6 1 0 -1.317172 2.145540 0.192307 7 1 0 -1.825183 0.000041 1.283236 8 6 0 -1.430321 0.000052 0.267681 9 6 0 0.966101 1.217382 0.255535 10 1 0 1.317385 2.145422 -0.192296 11 1 0 0.820593 1.294462 1.330334 12 6 0 0.965979 -1.217457 0.255597 13 1 0 0.820415 -1.294453 1.330395 14 1 0 1.317183 -2.145563 -0.192164 15 1 0 1.825204 -0.000121 -1.283228 16 6 0 1.430324 -0.000074 -0.267680 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5166561 4.0180592 2.4439189 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 230.1921064455 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) = -234.556885900 A.U. after 11 cycles Convg = 0.4256D-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 -0.001442545 0.000239199 0.000848878 2 1 0.000335864 0.000417748 0.000117199 3 1 0.000148572 0.000069473 -0.000498533 4 6 -0.001443489 -0.000240403 0.000843318 5 1 0.000146724 -0.000069775 -0.000495327 6 1 0.000336329 -0.000417596 0.000116356 7 1 -0.000226004 0.000000288 0.000634436 8 6 0.001917888 0.000000424 -0.001129235 9 6 0.001443301 -0.000240719 -0.000844099 10 1 -0.000335517 -0.000417931 -0.000117225 11 1 -0.000147635 -0.000069366 0.000496671 12 6 0.001440088 0.000238475 -0.000846610 13 1 -0.000147394 0.000069765 0.000496232 14 1 -0.000335338 0.000417039 -0.000117003 15 1 0.000226268 0.000000046 -0.000634686 16 6 -0.001917110 0.000003334 0.001129629 ------------------------------------------------------------------- Cartesian Forces: Max 0.001917888 RMS 0.000714745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000817972 RMS 0.000226850 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 0.02229 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 --- 0.30283 0.30959 0.31402 0.32047 0.32922 Eigenvalues --- 0.35663 0.37411 0.37708 0.38026 0.42267 Eigenvalues --- 0.49319 0.51678 Eigenvectors required to have negative eigenvalues: R4 R12 R13 R6 R7 1 -0.36174 0.36172 0.22708 -0.22707 -0.22706 R16 R5 R15 R8 R14 1 0.22705 -0.13776 0.13774 -0.13773 0.13772 RFO step: Lambda0=1.146970713D-11 Lambda=-1.63316635D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00518826 RMS(Int)= 0.00008289 Iteration 2 RMS(Cart)= 0.00005309 RMS(Int)= 0.00005496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05730 0.00040 0.00000 0.00222 0.00221 2.05951 R2 2.05477 0.00042 0.00000 0.00226 0.00225 2.05701 R3 2.65334 0.00082 0.00000 0.00528 0.00528 2.65862 R4 3.77672 -0.00031 0.00000 -0.04730 -0.04731 3.72941 R5 4.51677 0.00002 0.00000 -0.02461 -0.02460 4.49217 R6 4.65920 0.00011 0.00000 -0.02998 -0.02998 4.62922 R7 4.65920 0.00011 0.00000 -0.02998 -0.02998 4.62922 R8 4.51675 0.00002 0.00000 -0.02458 -0.02458 4.49217 R9 2.05478 0.00042 0.00000 0.00225 0.00224 2.05701 R10 2.05730 0.00040 0.00000 0.00222 0.00221 2.05951 R11 2.65334 0.00082 0.00000 0.00528 0.00528 2.65862 R12 3.77670 -0.00031 0.00000 -0.04728 -0.04729 3.72941 R13 4.65921 0.00011 0.00000 -0.02999 -0.02999 4.62922 R14 4.51672 0.00002 0.00000 -0.02457 -0.02456 4.49217 R15 4.51676 0.00002 0.00000 -0.02460 -0.02459 4.49217 R16 4.65917 0.00011 0.00000 -0.02995 -0.02995 4.62922 R17 2.05908 0.00051 0.00000 0.00187 0.00187 2.06095 R18 2.05730 0.00040 0.00000 0.00222 0.00221 2.05951 R19 2.05477 0.00042 0.00000 0.00225 0.00224 2.05701 R20 2.65334 0.00082 0.00000 0.00529 0.00529 2.65862 R21 2.05477 0.00042 0.00000 0.00225 0.00224 2.05701 R22 2.05730 0.00040 0.00000 0.00221 0.00221 2.05951 R23 2.65334 0.00081 0.00000 0.00528 0.00528 2.65862 R24 2.05908 0.00051 0.00000 0.00187 0.00187 2.06095 A1 1.97074 -0.00008 0.00000 -0.00599 -0.00613 1.96461 A2 2.07052 0.00002 0.00000 -0.00544 -0.00554 2.06498 A3 1.51153 0.00004 0.00000 0.00323 0.00323 1.51476 A4 1.53810 0.00001 0.00000 0.00581 0.00580 1.54390 A5 2.06469 -0.00007 0.00000 -0.00480 -0.00494 2.05975 A6 2.15741 0.00013 0.00000 0.01176 0.01175 2.16915 A7 1.44525 0.00000 0.00000 0.00574 0.00575 1.45100 A8 1.79706 0.00009 0.00000 0.00979 0.00981 1.80687 A9 1.59859 0.00006 0.00000 0.00984 0.00988 1.60847 A10 2.24338 0.00016 0.00000 0.01260 0.01263 2.25601 A11 0.76498 0.00013 0.00000 0.00411 0.00409 0.76907 A12 1.97074 -0.00008 0.00000 -0.00599 -0.00612 1.96462 A13 2.06468 -0.00007 0.00000 -0.00478 -0.00493 2.05975 A14 1.44523 0.00000 0.00000 0.00576 0.00577 1.45099 A15 2.15742 0.00013 0.00000 0.01174 0.01173 2.16915 A16 2.07051 0.00002 0.00000 -0.00544 -0.00553 2.06498 A17 1.53813 0.00001 0.00000 0.00578 0.00578 1.54391 A18 1.51147 0.00004 0.00000 0.00328 0.00328 1.51475 A19 1.79710 0.00009 0.00000 0.00975 0.00977 1.80687 A20 2.24342 0.00016 0.00000 0.01257 0.01260 2.25601 A21 1.59867 0.00006 0.00000 0.00977 0.00981 1.60848 A22 0.76498 0.00013 0.00000 0.00411 0.00409 0.76907 A23 2.09852 0.00002 0.00000 -0.00405 -0.00422 2.09431 A24 2.05687 -0.00005 0.00000 -0.00301 -0.00311 2.05376 A25 2.05687 -0.00005 0.00000 -0.00301 -0.00311 2.05376 A26 1.79710 0.00009 0.00000 0.00975 0.00977 1.80687 A27 0.76499 0.00013 0.00000 0.00410 0.00408 0.76907 A28 1.51150 0.00004 0.00000 0.00325 0.00325 1.51475 A29 2.15740 0.00013 0.00000 0.01176 0.01176 2.16915 A30 1.59868 0.00006 0.00000 0.00977 0.00981 1.60849 A31 1.53815 0.00001 0.00000 0.00576 0.00575 1.54391 A32 1.44520 0.00000 0.00000 0.00579 0.00579 1.45099 A33 2.24342 0.00016 0.00000 0.01257 0.01259 2.25602 A34 1.97073 -0.00008 0.00000 -0.00598 -0.00612 1.96462 A35 2.07051 0.00002 0.00000 -0.00543 -0.00553 2.06498 A36 2.06468 -0.00007 0.00000 -0.00479 -0.00493 2.05975 A37 1.79707 0.00009 0.00000 0.00977 0.00979 1.80686 A38 0.76498 0.00013 0.00000 0.00411 0.00409 0.76907 A39 1.44527 0.00000 0.00000 0.00573 0.00573 1.45100 A40 1.53810 0.00001 0.00000 0.00581 0.00580 1.54390 A41 2.24339 0.00016 0.00000 0.01259 0.01261 2.25601 A42 2.15742 0.00013 0.00000 0.01174 0.01173 2.16916 A43 1.51153 0.00004 0.00000 0.00323 0.00323 1.51477 A44 1.59860 0.00006 0.00000 0.00983 0.00987 1.60847 A45 1.97074 -0.00008 0.00000 -0.00599 -0.00612 1.96461 A46 2.06468 -0.00007 0.00000 -0.00479 -0.00493 2.05975 A47 2.07052 0.00002 0.00000 -0.00544 -0.00554 2.06498 A48 2.09852 0.00002 0.00000 -0.00404 -0.00421 2.09431 A49 2.05687 -0.00005 0.00000 -0.00301 -0.00312 2.05376 A50 2.05687 -0.00005 0.00000 -0.00301 -0.00311 2.05376 D1 3.10552 -0.00001 0.00000 -0.00486 -0.00488 3.10063 D2 0.36787 0.00022 0.00000 0.02313 0.02309 0.39095 D3 -0.68329 -0.00025 0.00000 -0.03326 -0.03321 -0.71650 D4 2.86224 -0.00003 0.00000 -0.00527 -0.00523 2.85701 D5 1.15858 -0.00018 0.00000 -0.01751 -0.01749 1.14109 D6 -1.57907 0.00004 0.00000 0.01048 0.01048 -1.56859 D7 1.58707 -0.00008 0.00000 -0.01392 -0.01387 1.57320 D8 -1.15058 0.00014 0.00000 0.01408 0.01410 -1.13648 D9 1.13711 -0.00019 0.00000 -0.01976 -0.01977 1.11734 D10 -1.60054 0.00003 0.00000 0.00823 0.00820 -1.59234 D11 -0.94812 0.00010 0.00000 0.00429 0.00431 -0.94381 D12 0.68338 0.00025 0.00000 0.03318 0.03313 0.71651 D13 -2.86216 0.00003 0.00000 0.00519 0.00516 -2.85700 D14 -3.10547 0.00001 0.00000 0.00483 0.00485 -3.10062 D15 -0.36782 -0.00022 0.00000 -0.02316 -0.02312 -0.39094 D16 -1.15852 0.00018 0.00000 0.01747 0.01745 -1.14108 D17 1.57913 -0.00004 0.00000 -0.01052 -0.01052 1.56860 D18 -1.13699 0.00019 0.00000 0.01966 0.01968 -1.11731 D19 1.60066 -0.00003 0.00000 -0.00833 -0.00829 1.59236 D20 -1.58705 0.00008 0.00000 0.01390 0.01385 -1.57319 D21 1.15060 -0.00014 0.00000 -0.01409 -0.01412 1.13648 D22 0.94799 -0.00010 0.00000 -0.00418 -0.00421 0.94378 D23 -1.15851 0.00018 0.00000 0.01746 0.01743 -1.14108 D24 1.57915 -0.00004 0.00000 -0.01054 -0.01054 1.56860 D25 -1.58704 0.00008 0.00000 0.01389 0.01384 -1.57320 D26 1.15062 -0.00014 0.00000 -0.01411 -0.01414 1.13649 D27 -1.13698 0.00019 0.00000 0.01965 0.01966 -1.11731 D28 1.60068 -0.00003 0.00000 -0.00835 -0.00831 1.59237 D29 -3.10549 0.00001 0.00000 0.00485 0.00487 -3.10062 D30 -0.36783 -0.00022 0.00000 -0.02315 -0.02311 -0.39094 D31 0.68337 0.00025 0.00000 0.03319 0.03314 0.71651 D32 -2.86216 0.00003 0.00000 0.00520 0.00516 -2.85700 D33 1.15857 -0.00018 0.00000 -0.01751 -0.01748 1.14109 D34 -1.57909 0.00004 0.00000 0.01049 0.01049 -1.56859 D35 1.13710 -0.00019 0.00000 -0.01975 -0.01977 1.11734 D36 -1.60056 0.00003 0.00000 0.00825 0.00821 -1.59234 D37 1.58707 -0.00008 0.00000 -0.01391 -0.01387 1.57320 D38 -1.15059 0.00014 0.00000 0.01409 0.01411 -1.13648 D39 -0.68332 -0.00025 0.00000 -0.03324 -0.03318 -0.71650 D40 2.86221 -0.00003 0.00000 -0.00524 -0.00521 2.85701 D41 3.10552 -0.00001 0.00000 -0.00487 -0.00489 3.10063 D42 0.36786 0.00022 0.00000 0.02313 0.02309 0.39095 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.023034 0.001800 NO RMS Displacement 0.005186 0.001200 NO Predicted change in Energy=-8.373196D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.955592 1.218055 -0.247538 2 1 0 1.312516 2.144956 0.201041 3 1 0 0.825788 1.298514 -1.325297 4 6 0 0.954796 -1.218672 -0.247566 5 1 0 0.824951 -1.299024 -1.325328 6 1 0 1.311107 -2.145815 0.201000 7 1 0 1.814432 -0.000606 1.292308 8 6 0 1.429714 -0.000469 0.271809 9 6 0 -0.955610 -1.218051 0.247540 10 1 0 -1.312530 -2.144946 -0.201054 11 1 0 -0.825815 -1.298522 1.325299 12 6 0 -0.954808 1.218677 0.247588 13 1 0 -0.824952 1.299017 1.325349 14 1 0 -1.311124 2.145826 -0.200962 15 1 0 -1.814450 0.000627 -1.292295 16 6 0 -1.429729 0.000481 -0.271797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089846 0.000000 3 H 1.088525 1.811926 0.000000 4 C 2.436727 3.412215 2.741236 0.000000 5 H 2.741238 3.798489 2.597538 1.088525 0.000000 6 H 3.412214 4.290772 3.798490 1.089846 1.811927 7 H 2.143331 2.458906 3.084961 2.143332 3.084960 8 C 1.406881 2.149789 2.145422 1.406882 2.145421 9 C 3.135667 4.056645 3.461256 1.973519 2.377155 10 H 4.056639 5.045375 4.206393 2.449676 2.558984 11 H 3.461269 4.206418 4.061778 2.377152 3.122635 12 C 1.973520 2.449677 2.377155 3.135671 3.461275 13 H 2.377156 2.558995 3.122638 3.461260 4.061784 14 H 2.449679 2.654260 2.558995 4.056650 4.206424 15 H 3.201059 4.075060 2.942185 3.201073 2.942213 16 C 2.678214 3.513155 2.807509 2.678223 2.807529 6 7 8 9 10 6 H 0.000000 7 H 2.458905 0.000000 8 C 2.149789 1.090608 0.000000 9 C 2.449677 3.201069 2.678220 0.000000 10 H 2.654264 4.075072 3.513158 1.089846 0.000000 11 H 2.558982 2.942206 2.807523 1.088525 1.811927 12 C 4.056643 3.201059 2.678217 2.436728 3.412214 13 H 4.206397 2.942186 2.807513 2.741236 3.798489 14 H 5.045379 4.075061 3.513159 3.412215 4.290772 15 H 4.075076 4.455216 3.601530 2.143332 2.458905 16 C 3.513161 3.601528 2.910656 1.406882 2.149790 11 12 13 14 15 11 H 0.000000 12 C 2.741238 0.000000 13 H 2.597539 1.088525 0.000000 14 H 3.798490 1.089846 1.811926 0.000000 15 H 3.084961 2.143331 3.084961 2.458907 0.000000 16 C 2.145422 1.406881 2.145420 2.149789 1.090608 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953345 -1.218404 -0.254410 2 1 0 -1.313133 -2.145445 0.191585 3 1 0 -0.815782 -1.298797 -1.331211 4 6 0 -0.953456 1.218324 -0.254400 5 1 0 -0.815913 1.298741 -1.331201 6 1 0 -1.313322 2.145327 0.191611 7 1 0 -1.823664 -0.000088 1.279251 8 6 0 -1.431634 -0.000065 0.261539 9 6 0 0.953348 1.218406 0.254400 10 1 0 1.313132 2.145441 -0.191609 11 1 0 0.815794 1.298811 1.331201 12 6 0 0.953454 -1.218322 0.254410 13 1 0 0.815899 -1.298727 1.331210 14 1 0 1.313324 -2.145331 -0.191585 15 1 0 1.823667 0.000073 -1.279250 16 6 0 1.431634 0.000060 -0.261539 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5152654 4.0593213 2.4558640 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 230.5236830896 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) = -234.556980297 A.U. after 9 cycles Convg = 0.7984D-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 -0.000210973 0.000179784 0.000076626 2 1 -0.000012771 -0.000023108 -0.000017558 3 1 0.000016218 0.000007808 0.000023273 4 6 -0.000211697 -0.000178697 0.000076996 5 1 0.000016028 -0.000007995 0.000023013 6 1 -0.000012664 0.000023012 -0.000017753 7 1 -0.000079585 0.000000047 -0.000041426 8 6 0.000262653 -0.000000539 -0.000010305 9 6 0.000211329 -0.000178902 -0.000076535 10 1 0.000012590 0.000023103 0.000017694 11 1 -0.000016195 -0.000007861 -0.000023375 12 6 0.000211395 0.000179533 -0.000076919 13 1 -0.000016054 0.000007914 -0.000022943 14 1 0.000012856 -0.000023088 0.000017529 15 1 0.000079687 0.000000086 0.000041450 16 6 -0.000262816 -0.000001096 0.000010233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262816 RMS 0.000101302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000163498 RMS 0.000035883 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 0.01657 0.01741 0.01951 Eigenvalues --- 0.02003 0.02192 0.02229 0.02260 0.02434 Eigenvalues --- 0.04110 0.05684 0.06669 0.07334 0.07730 Eigenvalues --- 0.08704 0.08812 0.09124 0.09289 0.11253 Eigenvalues --- 0.11454 0.11946 0.13885 0.28110 0.28266 Eigenvalues --- 0.30281 0.30960 0.31396 0.32042 0.32917 Eigenvalues --- 0.35655 0.37402 0.37708 0.38023 0.42262 Eigenvalues --- 0.49318 0.51593 Eigenvectors required to have negative eigenvalues: R4 R12 R13 R6 R7 1 -0.36237 0.36235 0.22696 -0.22696 -0.22694 R16 R5 R15 R8 R14 1 0.22693 -0.13811 0.13809 -0.13808 0.13806 RFO step: Lambda0=2.349162531D-14 Lambda=-5.63625622D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00139181 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 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R2 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R3 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R4 3.72941 -0.00004 0.00000 -0.01136 -0.01136 3.71805 R5 4.49217 -0.00002 0.00000 -0.00679 -0.00679 4.48539 R6 4.62922 -0.00003 0.00000 -0.00846 -0.00846 4.62077 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 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R10 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R11 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R12 3.72941 -0.00004 0.00000 -0.01135 -0.01136 3.71806 R13 4.62922 -0.00003 0.00000 -0.00845 -0.00845 4.62076 R14 4.49217 -0.00002 0.00000 -0.00678 -0.00678 4.48538 R15 4.49217 -0.00002 0.00000 -0.00679 -0.00679 4.48539 R16 4.62922 -0.00003 0.00000 -0.00845 -0.00845 4.62077 R17 2.06095 -0.00007 0.00000 -0.00013 -0.00013 2.06082 R18 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R19 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R20 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R21 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R22 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R23 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R24 2.06095 -0.00007 0.00000 -0.00013 -0.00013 2.06082 A1 1.96461 -0.00002 0.00000 -0.00121 -0.00122 1.96340 A2 2.06498 0.00001 0.00000 -0.00107 -0.00107 2.06391 A3 1.51476 0.00000 0.00000 0.00015 0.00015 1.51492 A4 1.54390 0.00001 0.00000 0.00085 0.00085 1.54475 A5 2.05975 -0.00001 0.00000 -0.00088 -0.00088 2.05887 A6 2.16915 0.00001 0.00000 0.00245 0.00245 2.17160 A7 1.45100 0.00001 0.00000 0.00092 0.00092 1.45192 A8 1.80687 0.00000 0.00000 0.00191 0.00191 1.80878 A9 1.60847 0.00001 0.00000 0.00197 0.00197 1.61044 A10 2.25601 0.00000 0.00000 0.00267 0.00268 2.25869 A11 0.76907 0.00000 0.00000 0.00108 0.00108 0.77014 A12 1.96462 -0.00002 0.00000 -0.00121 -0.00122 1.96340 A13 2.05975 -0.00001 0.00000 -0.00088 -0.00088 2.05887 A14 1.45099 0.00001 0.00000 0.00093 0.00093 1.45192 A15 2.16915 0.00001 0.00000 0.00245 0.00245 2.17160 A16 2.06498 0.00001 0.00000 -0.00107 -0.00107 2.06391 A17 1.54391 0.00001 0.00000 0.00084 0.00084 1.54475 A18 1.51475 0.00000 0.00000 0.00016 0.00016 1.51492 A19 1.80687 0.00000 0.00000 0.00191 0.00191 1.80878 A20 2.25601 0.00000 0.00000 0.00267 0.00267 2.25869 A21 1.60848 0.00001 0.00000 0.00196 0.00196 1.61044 A22 0.76907 0.00000 0.00000 0.00107 0.00107 0.77014 A23 2.09431 0.00004 0.00000 -0.00076 -0.00077 2.09354 A24 2.05376 -0.00002 0.00000 -0.00063 -0.00064 2.05312 A25 2.05376 -0.00002 0.00000 -0.00063 -0.00064 2.05313 A26 1.80687 0.00000 0.00000 0.00191 0.00191 1.80878 A27 0.76907 0.00000 0.00000 0.00107 0.00107 0.77014 A28 1.51475 0.00000 0.00000 0.00016 0.00016 1.51492 A29 2.16915 0.00001 0.00000 0.00245 0.00245 2.17160 A30 1.60849 0.00001 0.00000 0.00195 0.00195 1.61044 A31 1.54391 0.00001 0.00000 0.00084 0.00084 1.54475 A32 1.45099 0.00001 0.00000 0.00093 0.00093 1.45192 A33 2.25602 0.00000 0.00000 0.00267 0.00267 2.25869 A34 1.96462 -0.00002 0.00000 -0.00121 -0.00122 1.96340 A35 2.06498 0.00001 0.00000 -0.00107 -0.00107 2.06391 A36 2.05975 -0.00001 0.00000 -0.00088 -0.00088 2.05887 A37 1.80686 0.00000 0.00000 0.00191 0.00191 1.80878 A38 0.76907 0.00000 0.00000 0.00108 0.00108 0.77015 A39 1.45100 0.00001 0.00000 0.00092 0.00092 1.45192 A40 1.54390 0.00001 0.00000 0.00085 0.00085 1.54475 A41 2.25601 0.00000 0.00000 0.00268 0.00268 2.25869 A42 2.16916 0.00001 0.00000 0.00245 0.00245 2.17160 A43 1.51477 0.00000 0.00000 0.00015 0.00015 1.51492 A44 1.60847 0.00001 0.00000 0.00197 0.00197 1.61044 A45 1.96461 -0.00002 0.00000 -0.00121 -0.00122 1.96340 A46 2.05975 -0.00001 0.00000 -0.00088 -0.00088 2.05887 A47 2.06498 0.00001 0.00000 -0.00107 -0.00107 2.06391 A48 2.09431 0.00004 0.00000 -0.00076 -0.00077 2.09354 A49 2.05376 -0.00002 0.00000 -0.00063 -0.00063 2.05312 A50 2.05376 -0.00002 0.00000 -0.00063 -0.00064 2.05313 D1 3.10063 0.00000 0.00000 -0.00135 -0.00135 3.09928 D2 0.39095 0.00003 0.00000 0.00389 0.00388 0.39484 D3 -0.71650 -0.00003 0.00000 -0.00661 -0.00661 -0.72311 D4 2.85701 0.00000 0.00000 -0.00138 -0.00138 2.85563 D5 1.14109 -0.00001 0.00000 -0.00345 -0.00345 1.13764 D6 -1.56859 0.00001 0.00000 0.00178 0.00178 -1.56681 D7 1.57320 -0.00001 0.00000 -0.00256 -0.00256 1.57064 D8 -1.13648 0.00002 0.00000 0.00267 0.00267 -1.13381 D9 1.11734 -0.00003 0.00000 -0.00403 -0.00403 1.11331 D10 -1.59234 0.00000 0.00000 0.00120 0.00120 -1.59114 D11 -0.94381 0.00004 0.00000 0.00095 0.00095 -0.94285 D12 0.71651 0.00003 0.00000 0.00660 0.00660 0.72311 D13 -2.85700 0.00000 0.00000 0.00137 0.00137 -2.85563 D14 -3.10062 0.00000 0.00000 0.00134 0.00134 -3.09928 D15 -0.39094 -0.00003 0.00000 -0.00390 -0.00390 -0.39484 D16 -1.14108 0.00001 0.00000 0.00344 0.00344 -1.13764 D17 1.56860 -0.00001 0.00000 -0.00179 -0.00179 1.56681 D18 -1.11731 0.00003 0.00000 0.00401 0.00401 -1.11331 D19 1.59236 0.00000 0.00000 -0.00123 -0.00122 1.59114 D20 -1.57319 0.00001 0.00000 0.00256 0.00256 -1.57064 D21 1.13648 -0.00002 0.00000 -0.00268 -0.00268 1.13381 D22 0.94378 -0.00004 0.00000 -0.00093 -0.00093 0.94285 D23 -1.14108 0.00001 0.00000 0.00344 0.00344 -1.13764 D24 1.56860 -0.00001 0.00000 -0.00179 -0.00179 1.56681 D25 -1.57320 0.00001 0.00000 0.00256 0.00256 -1.57064 D26 1.13649 -0.00002 0.00000 -0.00268 -0.00268 1.13381 D27 -1.11731 0.00003 0.00000 0.00401 0.00401 -1.11331 D28 1.59237 0.00000 0.00000 -0.00123 -0.00123 1.59114 D29 -3.10062 0.00000 0.00000 0.00134 0.00134 -3.09928 D30 -0.39094 -0.00003 0.00000 -0.00390 -0.00390 -0.39484 D31 0.71651 0.00003 0.00000 0.00660 0.00660 0.72311 D32 -2.85700 0.00000 0.00000 0.00137 0.00136 -2.85563 D33 1.14109 -0.00001 0.00000 -0.00345 -0.00345 1.13764 D34 -1.56859 0.00001 0.00000 0.00179 0.00179 -1.56681 D35 1.11734 -0.00003 0.00000 -0.00403 -0.00403 1.11331 D36 -1.59234 0.00000 0.00000 0.00121 0.00120 -1.59114 D37 1.57320 -0.00001 0.00000 -0.00256 -0.00256 1.57064 D38 -1.13648 0.00002 0.00000 0.00267 0.00268 -1.13381 D39 -0.71650 -0.00003 0.00000 -0.00661 -0.00661 -0.72311 D40 2.85701 0.00000 0.00000 -0.00138 -0.00137 2.85563 D41 3.10063 0.00000 0.00000 -0.00135 -0.00135 3.09928 D42 0.39095 0.00003 0.00000 0.00389 0.00389 0.39484 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005548 0.001800 NO RMS Displacement 0.001392 0.001200 NO Predicted change in Energy=-2.818074D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952661 1.218319 -0.246876 2 1 0 1.310799 2.144827 0.201635 3 1 0 0.824848 1.299640 -1.324871 4 6 0 0.951860 -1.218931 -0.246914 5 1 0 0.823995 -1.300134 -1.324911 6 1 0 1.309391 -2.145688 0.201568 7 1 0 1.813320 -0.000612 1.291864 8 6 0 1.429353 -0.000471 0.271156 9 6 0 -0.952676 -1.218313 0.246888 10 1 0 -1.310815 -2.144821 -0.201622 11 1 0 -0.824863 -1.299634 1.324883 12 6 0 -0.951875 1.218937 0.246926 13 1 0 -0.824010 1.300140 1.324923 14 1 0 -1.309406 2.145694 -0.201556 15 1 0 -1.813335 0.000618 -1.291852 16 6 0 -1.429368 0.000477 -0.271144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089882 0.000000 3 H 1.088587 1.811273 0.000000 4 C 2.437250 3.412463 2.742503 0.000000 5 H 2.742502 3.799353 2.599775 1.088587 0.000000 6 H 3.412463 4.290516 3.799353 1.089882 1.811273 7 H 2.143420 2.458462 3.084645 2.143420 3.084645 8 C 1.407494 2.149696 2.145464 1.407494 2.145463 9 C 3.132297 4.054144 3.459784 1.967510 2.373564 10 H 4.054144 5.043467 4.205599 2.445203 2.555912 11 H 3.459784 4.205598 4.061892 2.373563 3.120920 12 C 1.967510 2.445203 2.373563 3.132296 3.459783 13 H 2.373564 2.555912 3.120920 3.459783 4.061892 14 H 2.445204 2.651044 2.555911 4.054143 4.205598 15 H 3.197734 4.072880 2.940843 3.197733 2.940843 16 C 2.675404 3.511449 2.807073 2.675404 2.807073 6 7 8 9 10 6 H 0.000000 7 H 2.458463 0.000000 8 C 2.149696 1.090539 0.000000 9 C 2.445204 3.197734 2.675405 0.000000 10 H 2.651045 4.072880 3.511449 1.089882 0.000000 11 H 2.555912 2.940843 2.807073 1.088587 1.811273 12 C 4.054143 3.197733 2.675404 2.437249 3.412463 13 H 4.205598 2.940843 2.807073 2.742502 3.799353 14 H 5.043467 4.072880 3.511449 3.412462 4.290516 15 H 4.072880 4.452888 3.599725 2.143420 2.458463 16 C 3.511449 3.599725 2.909703 1.407494 2.149696 11 12 13 14 15 11 H 0.000000 12 C 2.742503 0.000000 13 H 2.599774 1.088587 0.000000 14 H 3.799353 1.089882 1.811272 0.000000 15 H 3.084645 2.143420 3.084645 2.458463 0.000000 16 C 2.145464 1.407494 2.145463 2.149696 1.090539 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950353 -1.218618 -0.254202 2 1 0 -1.311626 -2.145249 0.191535 3 1 0 -0.814245 -1.299882 -1.331185 4 6 0 -0.950336 1.218631 -0.254202 5 1 0 -0.814228 1.299892 -1.331185 6 1 0 -1.311597 2.145267 0.191534 7 1 0 -1.823189 0.000012 1.277903 8 6 0 -1.431399 0.000010 0.260172 9 6 0 0.950354 1.218618 0.254202 10 1 0 1.311626 2.145249 -0.191535 11 1 0 0.814245 1.299882 1.331185 12 6 0 0.950336 -1.218631 0.254202 13 1 0 0.814228 -1.299892 1.331185 14 1 0 1.311596 -2.145267 -0.191534 15 1 0 1.823189 -0.000012 -1.277903 16 6 0 1.431399 -0.000010 -0.260172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148376 4.0709600 2.4592877 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 230.6289317894 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 8 cycles Convg = 0.7160D-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 -0.000000786 0.000029296 -0.000011594 2 1 -0.000001117 -0.000005095 0.000000349 3 1 0.000004392 -0.000000079 0.000003811 4 6 -0.000000411 -0.000029015 -0.000011590 5 1 0.000004268 0.000000014 0.000003747 6 1 -0.000001189 0.000005030 0.000000410 7 1 -0.000004340 -0.000000036 -0.000008119 8 6 0.000012332 -0.000000099 0.000037375 9 6 0.000000768 -0.000029233 0.000011579 10 1 0.000001111 0.000005049 -0.000000370 11 1 -0.000004381 0.000000059 -0.000003768 12 6 0.000000505 0.000029149 0.000011639 13 1 -0.000004278 -0.000000038 -0.000003780 14 1 0.000001181 -0.000005054 -0.000000404 15 1 0.000004337 0.000000028 0.000008106 16 6 -0.000012393 0.000000022 -0.000037390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037390 RMS 0.000012462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026930 RMS 0.000005381 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 0.09287 0.11251 Eigenvalues --- 0.11447 0.11939 0.13882 0.28108 0.28265 Eigenvalues --- 0.30280 0.30956 0.31394 0.32041 0.32916 Eigenvalues --- 0.35652 0.37400 0.37708 0.38019 0.42262 Eigenvalues --- 0.49317 0.51608 Eigenvectors required to have negative eigenvalues: R4 R12 R6 R13 R7 1 0.36249 -0.36245 0.22693 -0.22692 0.22691 R16 R5 R15 R8 R14 1 -0.22689 0.13818 -0.13816 0.13816 -0.13813 RFO step: Lambda0=2.862640680D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003437 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 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R2 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R3 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R4 3.71805 0.00000 0.00000 0.00018 0.00018 3.71824 R5 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R6 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R7 4.62076 0.00000 0.00000 0.00017 0.00017 4.62094 R8 4.48538 0.00000 0.00000 0.00014 0.00014 4.48553 R9 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R10 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R11 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R12 3.71806 0.00000 0.00000 0.00018 0.00018 3.71824 R13 4.62076 0.00000 0.00000 0.00017 0.00017 4.62094 R14 4.48538 0.00000 0.00000 0.00014 0.00014 4.48553 R15 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R16 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R17 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R18 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R19 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R20 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R21 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R22 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R23 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R24 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 A1 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A3 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A4 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A5 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A6 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A7 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A8 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A9 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A10 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A11 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A12 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A13 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A14 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A15 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A16 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A17 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A18 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A19 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A20 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A21 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A22 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A23 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A24 2.05312 0.00000 0.00000 0.00001 0.00001 2.05314 A25 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A26 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A27 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A28 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A29 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A30 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A31 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A32 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A33 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A34 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A35 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A36 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A37 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A38 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A39 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A40 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A41 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A42 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A43 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A44 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A45 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A46 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A47 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A48 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A49 2.05312 0.00000 0.00000 0.00001 0.00001 2.05314 A50 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 D1 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D2 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39476 D3 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72302 D4 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85560 D5 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D6 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56687 D7 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D8 -1.13381 0.00000 0.00000 -0.00008 -0.00008 -1.13389 D9 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D10 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D11 -0.94285 0.00000 0.00000 -0.00001 -0.00001 -0.94286 D12 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72302 D13 -2.85563 0.00000 0.00000 0.00003 0.00003 -2.85560 D14 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D15 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39476 D16 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D17 1.56681 0.00000 0.00000 0.00007 0.00007 1.56687 D18 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D19 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D20 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D21 1.13381 0.00000 0.00000 0.00009 0.00009 1.13389 D22 0.94285 0.00000 0.00000 0.00001 0.00001 0.94286 D23 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D24 1.56681 0.00000 0.00000 0.00007 0.00007 1.56687 D25 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D26 1.13381 0.00000 0.00000 0.00008 0.00008 1.13389 D27 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D28 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D29 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D30 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39476 D31 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72302 D32 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85560 D33 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D34 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56687 D35 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D36 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D37 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D38 -1.13381 0.00000 0.00000 -0.00009 -0.00009 -1.13389 D39 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72302 D40 2.85563 0.00000 0.00000 -0.00003 -0.00003 2.85560 D41 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D42 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39476 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=-4.837756D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,12) 1.9675 -DE/DX = 0.0 ! ! R5 R(1,13) 2.3736 -DE/DX = 0.0 ! ! R6 R(1,14) 2.4452 -DE/DX = 0.0 ! ! R7 R(2,12) 2.4452 -DE/DX = 0.0 ! ! R8 R(3,12) 2.3736 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0886 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0899 -DE/DX = 0.0 ! ! R11 R(4,8) 1.4075 -DE/DX = 0.0 ! ! R12 R(4,9) 1.9675 -DE/DX = 0.0 ! ! R13 R(4,10) 2.4452 -DE/DX = 0.0 ! ! R14 R(4,11) 2.3736 -DE/DX = 0.0 ! ! R15 R(5,9) 2.3736 -DE/DX = 0.0 ! ! R16 R(6,9) 2.4452 -DE/DX = 0.0 ! ! R17 R(7,8) 1.0905 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R20 R(9,16) 1.4075 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0886 -DE/DX = 0.0 ! ! R22 R(12,14) 1.0899 -DE/DX = 0.0 ! ! R23 R(12,16) 1.4075 -DE/DX = 0.0 ! ! R24 R(15,16) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4945 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.2534 -DE/DX = 0.0 ! ! A3 A(2,1,13) 86.7983 -DE/DX = 0.0 ! ! A4 A(2,1,14) 88.5075 -DE/DX = 0.0 ! ! A5 A(3,1,8) 117.9645 -DE/DX = 0.0 ! ! A6 A(3,1,13) 124.4236 -DE/DX = 0.0 ! ! A7 A(3,1,14) 83.1889 -DE/DX = 0.0 ! ! A8 A(8,1,12) 103.6353 -DE/DX = 0.0 ! ! A9 A(8,1,13) 92.2714 -DE/DX = 0.0 ! ! A10 A(8,1,14) 129.4132 -DE/DX = 0.0 ! ! A11 A(13,1,14) 44.126 -DE/DX = 0.0 ! ! A12 A(5,4,6) 112.4944 -DE/DX = 0.0 ! ! A13 A(5,4,8) 117.9644 -DE/DX = 0.0 ! ! A14 A(5,4,10) 83.189 -DE/DX = 0.0 ! ! A15 A(5,4,11) 124.4237 -DE/DX = 0.0 ! ! A16 A(6,4,8) 118.2534 -DE/DX = 0.0 ! ! A17 A(6,4,10) 88.5075 -DE/DX = 0.0 ! ! A18 A(6,4,11) 86.7983 -DE/DX = 0.0 ! ! A19 A(8,4,9) 103.6353 -DE/DX = 0.0 ! ! A20 A(8,4,10) 129.4132 -DE/DX = 0.0 ! ! A21 A(8,4,11) 92.2714 -DE/DX = 0.0 ! ! A22 A(10,4,11) 44.1261 -DE/DX = 0.0 ! ! A23 A(1,8,4) 119.951 -DE/DX = 0.0 ! ! A24 A(1,8,7) 117.6354 -DE/DX = 0.0 ! ! A25 A(4,8,7) 117.6354 -DE/DX = 0.0 ! ! A26 A(4,9,16) 103.6352 -DE/DX = 0.0 ! ! A27 A(5,9,6) 44.126 -DE/DX = 0.0 ! ! A28 A(5,9,10) 86.7983 -DE/DX = 0.0 ! ! A29 A(5,9,11) 124.4236 -DE/DX = 0.0 ! ! A30 A(5,9,16) 92.2714 -DE/DX = 0.0 ! ! A31 A(6,9,10) 88.5075 -DE/DX = 0.0 ! ! A32 A(6,9,11) 83.1889 -DE/DX = 0.0 ! ! A33 A(6,9,16) 129.4132 -DE/DX = 0.0 ! ! A34 A(10,9,11) 112.4945 -DE/DX = 0.0 ! ! A35 A(10,9,16) 118.2534 -DE/DX = 0.0 ! ! A36 A(11,9,16) 117.9645 -DE/DX = 0.0 ! ! A37 A(1,12,16) 103.6353 -DE/DX = 0.0 ! ! A38 A(2,12,3) 44.1261 -DE/DX = 0.0 ! ! A39 A(2,12,13) 83.189 -DE/DX = 0.0 ! ! A40 A(2,12,14) 88.5075 -DE/DX = 0.0 ! ! A41 A(2,12,16) 129.4132 -DE/DX = 0.0 ! ! A42 A(3,12,13) 124.4237 -DE/DX = 0.0 ! ! A43 A(3,12,14) 86.7983 -DE/DX = 0.0 ! ! A44 A(3,12,16) 92.2714 -DE/DX = 0.0 ! ! A45 A(13,12,14) 112.4944 -DE/DX = 0.0 ! ! A46 A(13,12,16) 117.9644 -DE/DX = 0.0 ! ! A47 A(14,12,16) 118.2534 -DE/DX = 0.0 ! ! A48 A(9,16,12) 119.951 -DE/DX = 0.0 ! ! A49 A(9,16,15) 117.6354 -DE/DX = 0.0 ! ! A50 A(12,16,15) 117.6354 -DE/DX = 0.0 ! ! D1 D(2,1,8,4) 177.5758 -DE/DX = 0.0 ! ! D2 D(2,1,8,7) 22.6226 -DE/DX = 0.0 ! ! D3 D(3,1,8,4) -41.4311 -DE/DX = 0.0 ! ! D4 D(3,1,8,7) 163.6157 -DE/DX = 0.0 ! ! D5 D(12,1,8,4) 65.1817 -DE/DX = 0.0 ! ! D6 D(12,1,8,7) -89.7715 -DE/DX = 0.0 ! ! D7 D(13,1,8,4) 89.991 -DE/DX = 0.0 ! ! D8 D(13,1,8,7) -64.9623 -DE/DX = 0.0 ! ! D9 D(14,1,8,4) 63.7877 -DE/DX = 0.0 ! ! D10 D(14,1,8,7) -91.1656 -DE/DX = 0.0 ! ! D11 D(8,1,12,16) -54.0215 -DE/DX = 0.0 ! ! D12 D(5,4,8,1) 41.4311 -DE/DX = 0.0 ! ! D13 D(5,4,8,7) -163.6156 -DE/DX = 0.0 ! ! D14 D(6,4,8,1) -177.5759 -DE/DX = 0.0 ! ! D15 D(6,4,8,7) -22.6227 -DE/DX = 0.0 ! ! D16 D(9,4,8,1) -65.1818 -DE/DX = 0.0 ! ! D17 D(9,4,8,7) 89.7715 -DE/DX = 0.0 ! ! D18 D(10,4,8,1) -63.7877 -DE/DX = 0.0 ! ! D19 D(10,4,8,7) 91.1655 -DE/DX = 0.0 ! ! D20 D(11,4,8,1) -89.991 -DE/DX = 0.0 ! ! D21 D(11,4,8,7) 64.9623 -DE/DX = 0.0 ! ! D22 D(8,4,9,16) 54.0215 -DE/DX = 0.0 ! ! D23 D(4,9,16,12) -65.1818 -DE/DX = 0.0 ! ! D24 D(4,9,16,15) 89.7715 -DE/DX = 0.0 ! ! D25 D(5,9,16,12) -89.991 -DE/DX = 0.0 ! ! D26 D(5,9,16,15) 64.9623 -DE/DX = 0.0 ! ! D27 D(6,9,16,12) -63.7877 -DE/DX = 0.0 ! ! D28 D(6,9,16,15) 91.1656 -DE/DX = 0.0 ! ! D29 D(10,9,16,12) -177.5758 -DE/DX = 0.0 ! ! D30 D(10,9,16,15) -22.6226 -DE/DX = 0.0 ! ! D31 D(11,9,16,12) 41.431 -DE/DX = 0.0 ! ! D32 D(11,9,16,15) -163.6157 -DE/DX = 0.0 ! ! D33 D(1,12,16,9) 65.1818 -DE/DX = 0.0 ! ! D34 D(1,12,16,15) -89.7715 -DE/DX = 0.0 ! ! D35 D(2,12,16,9) 63.7877 -DE/DX = 0.0 ! ! D36 D(2,12,16,15) -91.1655 -DE/DX = 0.0 ! ! D37 D(3,12,16,9) 89.991 -DE/DX = 0.0 ! ! D38 D(3,12,16,15) -64.9622 -DE/DX = 0.0 ! ! D39 D(13,12,16,9) -41.4311 -DE/DX = 0.0 ! ! D40 D(13,12,16,15) 163.6156 -DE/DX = 0.0 ! ! D41 D(14,12,16,9) 177.5759 -DE/DX = 0.0 ! ! D42 D(14,12,16,15) 22.6227 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952661 1.218319 -0.246876 2 1 0 1.310799 2.144827 0.201635 3 1 0 0.824848 1.299640 -1.324871 4 6 0 0.951860 -1.218931 -0.246914 5 1 0 0.823995 -1.300134 -1.324911 6 1 0 1.309391 -2.145688 0.201568 7 1 0 1.813320 -0.000612 1.291864 8 6 0 1.429353 -0.000471 0.271156 9 6 0 -0.952676 -1.218313 0.246888 10 1 0 -1.310815 -2.144821 -0.201622 11 1 0 -0.824863 -1.299634 1.324883 12 6 0 -0.951875 1.218937 0.246926 13 1 0 -0.824010 1.300140 1.324923 14 1 0 -1.309406 2.145694 -0.201556 15 1 0 -1.813335 0.000618 -1.291852 16 6 0 -1.429368 0.000477 -0.271144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089882 0.000000 3 H 1.088587 1.811273 0.000000 4 C 2.437250 3.412463 2.742503 0.000000 5 H 2.742502 3.799353 2.599775 1.088587 0.000000 6 H 3.412463 4.290516 3.799353 1.089882 1.811273 7 H 2.143420 2.458462 3.084645 2.143420 3.084645 8 C 1.407494 2.149696 2.145464 1.407494 2.145463 9 C 3.132297 4.054144 3.459784 1.967510 2.373564 10 H 4.054144 5.043467 4.205599 2.445203 2.555912 11 H 3.459784 4.205598 4.061892 2.373563 3.120920 12 C 1.967510 2.445203 2.373563 3.132296 3.459783 13 H 2.373564 2.555912 3.120920 3.459783 4.061892 14 H 2.445204 2.651044 2.555911 4.054143 4.205598 15 H 3.197734 4.072880 2.940843 3.197733 2.940843 16 C 2.675404 3.511449 2.807073 2.675404 2.807073 6 7 8 9 10 6 H 0.000000 7 H 2.458463 0.000000 8 C 2.149696 1.090539 0.000000 9 C 2.445204 3.197734 2.675405 0.000000 10 H 2.651045 4.072880 3.511449 1.089882 0.000000 11 H 2.555912 2.940843 2.807073 1.088587 1.811273 12 C 4.054143 3.197733 2.675404 2.437249 3.412463 13 H 4.205598 2.940843 2.807073 2.742502 3.799353 14 H 5.043467 4.072880 3.511449 3.412462 4.290516 15 H 4.072880 4.452888 3.599725 2.143420 2.458463 16 C 3.511449 3.599725 2.909703 1.407494 2.149696 11 12 13 14 15 11 H 0.000000 12 C 2.742503 0.000000 13 H 2.599774 1.088587 0.000000 14 H 3.799353 1.089882 1.811272 0.000000 15 H 3.084645 2.143420 3.084645 2.458463 0.000000 16 C 2.145464 1.407494 2.145463 2.149696 1.090539 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950353 -1.218618 -0.254202 2 1 0 -1.311626 -2.145249 0.191535 3 1 0 -0.814245 -1.299882 -1.331185 4 6 0 -0.950336 1.218631 -0.254202 5 1 0 -0.814228 1.299892 -1.331185 6 1 0 -1.311597 2.145267 0.191534 7 1 0 -1.823189 0.000012 1.277903 8 6 0 -1.431399 0.000010 0.260172 9 6 0 0.950354 1.218618 0.254202 10 1 0 1.311626 2.145249 -0.191535 11 1 0 0.814245 1.299882 1.331185 12 6 0 0.950336 -1.218631 0.254202 13 1 0 0.814228 -1.299892 1.331185 14 1 0 1.311596 -2.145267 -0.191534 15 1 0 1.823189 -0.000012 -1.277903 16 6 0 1.431399 -0.000010 -0.260172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148376 4.0709600 2.4592877 ********************************************************************** 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 5.092115 0.359563 0.375396 -0.047611 -0.008052 0.005478 2 H 0.359563 0.577365 -0.041723 0.005478 -0.000122 -0.000204 3 H 0.375396 -0.041723 0.575623 -0.008052 0.004809 -0.000122 4 C -0.047611 0.005478 -0.008052 5.092115 0.375396 0.359563 5 H -0.008052 -0.000122 0.004809 0.375396 0.575623 -0.041723 6 H 0.005478 -0.000204 -0.000122 0.359563 -0.041723 0.577365 7 H -0.053272 -0.007270 0.005619 -0.053272 0.005619 -0.007270 8 C 0.552864 -0.028095 -0.033089 0.552864 -0.033089 -0.028095 9 C -0.021659 0.000565 -0.000150 0.148789 -0.023418 -0.009393 10 H 0.000565 -0.000002 -0.000044 -0.009393 -0.002091 -0.000789 11 H -0.000150 -0.000044 0.000066 -0.023418 0.002412 -0.002091 12 C 0.148789 -0.009393 -0.023418 -0.021659 -0.000150 0.000565 13 H -0.023418 -0.002091 0.002412 -0.000150 0.000066 -0.000044 14 H -0.009393 -0.000789 -0.002091 0.000565 -0.000044 -0.000002 15 H -0.001121 -0.000048 0.001524 -0.001121 0.001524 -0.000048 16 C -0.040064 0.002173 -0.007663 -0.040064 -0.007663 0.002173 7 8 9 10 11 12 1 C -0.053272 0.552864 -0.021659 0.000565 -0.000150 0.148789 2 H -0.007270 -0.028095 0.000565 -0.000002 -0.000044 -0.009393 3 H 0.005619 -0.033089 -0.000150 -0.000044 0.000066 -0.023418 4 C -0.053272 0.552864 0.148789 -0.009393 -0.023418 -0.021659 5 H 0.005619 -0.033089 -0.023418 -0.002091 0.002412 -0.000150 6 H -0.007270 -0.028095 -0.009393 -0.000789 -0.002091 0.000565 7 H 0.616933 0.377857 -0.001121 -0.000048 0.001524 -0.001121 8 C 0.377857 4.831600 -0.040064 0.002173 -0.007663 -0.040064 9 C -0.001121 -0.040064 5.092115 0.359563 0.375396 -0.047611 10 H -0.000048 0.002173 0.359563 0.577365 -0.041723 0.005478 11 H 0.001524 -0.007663 0.375396 -0.041723 0.575623 -0.008052 12 C -0.001121 -0.040064 -0.047611 0.005478 -0.008052 5.092115 13 H 0.001524 -0.007663 -0.008052 -0.000122 0.004809 0.375396 14 H -0.000048 0.002173 0.005478 -0.000204 -0.000122 0.359563 15 H 0.000027 -0.000547 -0.053272 -0.007270 0.005619 -0.053272 16 C -0.000547 -0.055275 0.552865 -0.028095 -0.033089 0.552864 13 14 15 16 1 C -0.023418 -0.009393 -0.001121 -0.040064 2 H -0.002091 -0.000789 -0.000048 0.002173 3 H 0.002412 -0.002091 0.001524 -0.007663 4 C -0.000150 0.000565 -0.001121 -0.040064 5 H 0.000066 -0.000044 0.001524 -0.007663 6 H -0.000044 -0.000002 -0.000048 0.002173 7 H 0.001524 -0.000048 0.000027 -0.000547 8 C -0.007663 0.002173 -0.000547 -0.055275 9 C -0.008052 0.005478 -0.053272 0.552865 10 H -0.000122 -0.000204 -0.007270 -0.028095 11 H 0.004809 -0.000122 0.005619 -0.033089 12 C 0.375396 0.359563 -0.053272 0.552864 13 H 0.575623 -0.041723 0.005619 -0.033089 14 H -0.041723 0.577365 -0.007270 -0.028095 15 H 0.005619 -0.007270 0.616933 0.377857 16 C -0.033089 -0.028095 0.377857 4.831600 Mulliken atomic charges: 1 1 C -0.330028 2 H 0.144637 3 H 0.150902 4 C -0.330029 5 H 0.150902 6 H 0.144637 7 H 0.114867 8 C -0.045887 9 C -0.330028 10 H 0.144637 11 H 0.150902 12 C -0.330029 13 H 0.150902 14 H 0.144637 15 H 0.114867 16 C -0.045886 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034490 4 C -0.034490 8 C 0.068980 9 C -0.034490 12 C -0.034490 16 C 0.068981 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= 0.0000 XZ= -1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7137 XY= 0.0000 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= -386.0110 YYYY= -319.8150 ZZZZ= -91.2951 XXXY= 0.0003 XXXZ= -10.2052 YYYX= 0.0001 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= 2.306289317894D+02 E-N=-1.003393057272D+03 KE= 2.321957718259D+02 1|1|UNPC-CHWS-LAP77|FTS|RB3LYP|6-31G(d)|C6H10|MC1210|06-Feb-2013|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity||Title C ard Required||0,1|C,0.9526605866,1.2183187149,-0.2468759702|H,1.310799 1883,2.144827426,0.201634793|H,0.8248480921,1.2996403267,-1.324870738| C,0.951859551,-1.218930698,-0.2469135423|H,0.8239947075,-1.3001340434, -1.3249109046|H,1.3093905828,-2.1456881887,0.2015677896|H,1.8133200031 ,-0.0006122127,1.2918638595|C,1.4293527697,-0.0004706948,0.2711557676| C,-0.9526761399,-1.218312742,0.2468882383|H,-1.3108147707,-2.144821441 1,-0.2016223217|H,-0.8248634361,-1.2996339804,1.324882937|C,-0.9518746 738,1.2189365381,0.2469255671|H,-0.8240101299,1.3001401479,1.324923007 3|H,-1.309405533,2.1456940752,-0.2015558747|H,-1.8133349569,0.00061815 74,-1.2918518563|C,-1.4293678405,0.0004766149,-0.2711437516||Version=E M64W-G09RevC.01|State=1-A|HF=-234.556983|RMSD=7.160e-009|RMSF=1.246e-0 05|Dipole=-0.0000006,0.0000002,0.|Quadrupole=-3.2151732,1.9223135,1.29 28597,0.0016689,1.2075488,-0.0003868|PG=C01 [X(C6H10)]||@ IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY Job cpu time: 0 days 0 hours 11 minutes 4.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 06 18:25:58 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=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\mc1210\Desktop\module 3\part_2\chairoptfre631\chair631optfre.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9526605866,1.2183187149,-0.2468759702 H,0,1.3107991883,2.144827426,0.201634793 H,0,0.8248480921,1.2996403267,-1.324870738 C,0,0.951859551,-1.218930698,-0.2469135423 H,0,0.8239947075,-1.3001340434,-1.3249109046 H,0,1.3093905828,-2.1456881887,0.2015677896 H,0,1.8133200031,-0.0006122127,1.2918638595 C,0,1.4293527697,-0.0004706948,0.2711557676 C,0,-0.9526761399,-1.218312742,0.2468882383 H,0,-1.3108147707,-2.1448214411,-0.2016223217 H,0,-0.8248634361,-1.2996339804,1.324882937 C,0,-0.9518746738,1.2189365381,0.2469255671 H,0,-0.8240101299,1.3001401479,1.3249230073 H,0,-1.309405533,2.1456940752,-0.2015558747 H,0,-1.8133349569,0.0006181574,-1.2918518563 C,0,-1.4293678405,0.0004766149,-0.2711437516 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.9675 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.3736 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.4452 calculate D2E/DX2 analytically ! ! R7 R(2,12) 2.4452 calculate D2E/DX2 analytically ! ! R8 R(3,12) 2.3736 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0886 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0899 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.4075 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.9675 calculate D2E/DX2 analytically ! ! R13 R(4,10) 2.4452 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.3736 calculate D2E/DX2 analytically ! ! R15 R(5,9) 2.3736 calculate D2E/DX2 analytically ! ! R16 R(6,9) 2.4452 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.0905 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0886 calculate D2E/DX2 analytically ! ! R20 R(9,16) 1.4075 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0886 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.0899 calculate D2E/DX2 analytically ! ! R23 R(12,16) 1.4075 calculate D2E/DX2 analytically ! ! R24 R(15,16) 1.0905 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4945 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.2534 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 86.7983 calculate D2E/DX2 analytically ! ! A4 A(2,1,14) 88.5075 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 117.9645 calculate D2E/DX2 analytically ! ! A6 A(3,1,13) 124.4236 calculate D2E/DX2 analytically ! ! A7 A(3,1,14) 83.1889 calculate D2E/DX2 analytically ! ! A8 A(8,1,12) 103.6353 calculate D2E/DX2 analytically ! ! A9 A(8,1,13) 92.2714 calculate D2E/DX2 analytically ! ! A10 A(8,1,14) 129.4132 calculate D2E/DX2 analytically ! ! A11 A(13,1,14) 44.126 calculate D2E/DX2 analytically ! ! A12 A(5,4,6) 112.4944 calculate D2E/DX2 analytically ! ! A13 A(5,4,8) 117.9644 calculate D2E/DX2 analytically ! ! A14 A(5,4,10) 83.189 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 124.4237 calculate D2E/DX2 analytically ! ! A16 A(6,4,8) 118.2534 calculate D2E/DX2 analytically ! ! A17 A(6,4,10) 88.5075 calculate D2E/DX2 analytically ! ! A18 A(6,4,11) 86.7983 calculate D2E/DX2 analytically ! ! A19 A(8,4,9) 103.6353 calculate D2E/DX2 analytically ! ! A20 A(8,4,10) 129.4132 calculate D2E/DX2 analytically ! ! A21 A(8,4,11) 92.2714 calculate D2E/DX2 analytically ! ! A22 A(10,4,11) 44.1261 calculate D2E/DX2 analytically ! ! A23 A(1,8,4) 119.951 calculate D2E/DX2 analytically ! ! A24 A(1,8,7) 117.6354 calculate D2E/DX2 analytically ! ! A25 A(4,8,7) 117.6354 calculate D2E/DX2 analytically ! ! A26 A(4,9,16) 103.6352 calculate D2E/DX2 analytically ! ! A27 A(5,9,6) 44.126 calculate D2E/DX2 analytically ! ! A28 A(5,9,10) 86.7983 calculate D2E/DX2 analytically ! ! A29 A(5,9,11) 124.4236 calculate D2E/DX2 analytically ! ! A30 A(5,9,16) 92.2714 calculate D2E/DX2 analytically ! ! A31 A(6,9,10) 88.5075 calculate D2E/DX2 analytically ! ! A32 A(6,9,11) 83.1889 calculate D2E/DX2 analytically ! ! A33 A(6,9,16) 129.4132 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 112.4945 calculate D2E/DX2 analytically ! ! A35 A(10,9,16) 118.2534 calculate D2E/DX2 analytically ! ! A36 A(11,9,16) 117.9645 calculate D2E/DX2 analytically ! ! A37 A(1,12,16) 103.6353 calculate D2E/DX2 analytically ! ! A38 A(2,12,3) 44.1261 calculate D2E/DX2 analytically ! ! A39 A(2,12,13) 83.189 calculate D2E/DX2 analytically ! ! A40 A(2,12,14) 88.5075 calculate D2E/DX2 analytically ! ! A41 A(2,12,16) 129.4132 calculate D2E/DX2 analytically ! ! A42 A(3,12,13) 124.4237 calculate D2E/DX2 analytically ! ! A43 A(3,12,14) 86.7983 calculate D2E/DX2 analytically ! ! A44 A(3,12,16) 92.2714 calculate D2E/DX2 analytically ! ! A45 A(13,12,14) 112.4944 calculate D2E/DX2 analytically ! ! A46 A(13,12,16) 117.9644 calculate D2E/DX2 analytically ! ! A47 A(14,12,16) 118.2534 calculate D2E/DX2 analytically ! ! A48 A(9,16,12) 119.951 calculate D2E/DX2 analytically ! ! A49 A(9,16,15) 117.6354 calculate D2E/DX2 analytically ! ! A50 A(12,16,15) 117.6354 calculate D2E/DX2 analytically ! ! D1 D(2,1,8,4) 177.5758 calculate D2E/DX2 analytically ! ! D2 D(2,1,8,7) 22.6226 calculate D2E/DX2 analytically ! ! D3 D(3,1,8,4) -41.4311 calculate D2E/DX2 analytically ! ! D4 D(3,1,8,7) 163.6157 calculate D2E/DX2 analytically ! ! D5 D(12,1,8,4) 65.1817 calculate D2E/DX2 analytically ! ! D6 D(12,1,8,7) -89.7715 calculate D2E/DX2 analytically ! ! D7 D(13,1,8,4) 89.991 calculate D2E/DX2 analytically ! ! D8 D(13,1,8,7) -64.9623 calculate D2E/DX2 analytically ! ! D9 D(14,1,8,4) 63.7877 calculate D2E/DX2 analytically ! ! D10 D(14,1,8,7) -91.1656 calculate D2E/DX2 analytically ! ! D11 D(8,1,12,16) -54.0215 calculate D2E/DX2 analytically ! ! D12 D(5,4,8,1) 41.4311 calculate D2E/DX2 analytically ! ! D13 D(5,4,8,7) -163.6156 calculate D2E/DX2 analytically ! ! D14 D(6,4,8,1) -177.5759 calculate D2E/DX2 analytically ! ! D15 D(6,4,8,7) -22.6227 calculate D2E/DX2 analytically ! ! D16 D(9,4,8,1) -65.1818 calculate D2E/DX2 analytically ! ! D17 D(9,4,8,7) 89.7715 calculate D2E/DX2 analytically ! ! D18 D(10,4,8,1) -63.7877 calculate D2E/DX2 analytically ! ! D19 D(10,4,8,7) 91.1655 calculate D2E/DX2 analytically ! ! D20 D(11,4,8,1) -89.991 calculate D2E/DX2 analytically ! ! D21 D(11,4,8,7) 64.9623 calculate D2E/DX2 analytically ! ! D22 D(8,4,9,16) 54.0215 calculate D2E/DX2 analytically ! ! D23 D(4,9,16,12) -65.1818 calculate D2E/DX2 analytically ! ! D24 D(4,9,16,15) 89.7715 calculate D2E/DX2 analytically ! ! D25 D(5,9,16,12) -89.991 calculate D2E/DX2 analytically ! ! D26 D(5,9,16,15) 64.9623 calculate D2E/DX2 analytically ! ! D27 D(6,9,16,12) -63.7877 calculate D2E/DX2 analytically ! ! D28 D(6,9,16,15) 91.1656 calculate D2E/DX2 analytically ! ! D29 D(10,9,16,12) -177.5758 calculate D2E/DX2 analytically ! ! D30 D(10,9,16,15) -22.6226 calculate D2E/DX2 analytically ! ! D31 D(11,9,16,12) 41.431 calculate D2E/DX2 analytically ! ! D32 D(11,9,16,15) -163.6157 calculate D2E/DX2 analytically ! ! D33 D(1,12,16,9) 65.1818 calculate D2E/DX2 analytically ! ! D34 D(1,12,16,15) -89.7715 calculate D2E/DX2 analytically ! ! D35 D(2,12,16,9) 63.7877 calculate D2E/DX2 analytically ! ! D36 D(2,12,16,15) -91.1655 calculate D2E/DX2 analytically ! ! D37 D(3,12,16,9) 89.991 calculate D2E/DX2 analytically ! ! D38 D(3,12,16,15) -64.9622 calculate D2E/DX2 analytically ! ! D39 D(13,12,16,9) -41.4311 calculate D2E/DX2 analytically ! ! D40 D(13,12,16,15) 163.6156 calculate D2E/DX2 analytically ! ! D41 D(14,12,16,9) 177.5759 calculate D2E/DX2 analytically ! ! D42 D(14,12,16,15) 22.6227 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952661 1.218319 -0.246876 2 1 0 1.310799 2.144827 0.201635 3 1 0 0.824848 1.299640 -1.324871 4 6 0 0.951860 -1.218931 -0.246914 5 1 0 0.823995 -1.300134 -1.324911 6 1 0 1.309391 -2.145688 0.201568 7 1 0 1.813320 -0.000612 1.291864 8 6 0 1.429353 -0.000471 0.271156 9 6 0 -0.952676 -1.218313 0.246888 10 1 0 -1.310815 -2.144821 -0.201622 11 1 0 -0.824863 -1.299634 1.324883 12 6 0 -0.951875 1.218937 0.246926 13 1 0 -0.824010 1.300140 1.324923 14 1 0 -1.309406 2.145694 -0.201556 15 1 0 -1.813335 0.000618 -1.291852 16 6 0 -1.429368 0.000477 -0.271144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089882 0.000000 3 H 1.088587 1.811273 0.000000 4 C 2.437250 3.412463 2.742503 0.000000 5 H 2.742502 3.799353 2.599775 1.088587 0.000000 6 H 3.412463 4.290516 3.799353 1.089882 1.811273 7 H 2.143420 2.458462 3.084645 2.143420 3.084645 8 C 1.407494 2.149696 2.145464 1.407494 2.145463 9 C 3.132297 4.054144 3.459784 1.967510 2.373564 10 H 4.054144 5.043467 4.205599 2.445203 2.555912 11 H 3.459784 4.205598 4.061892 2.373563 3.120920 12 C 1.967510 2.445203 2.373563 3.132296 3.459783 13 H 2.373564 2.555912 3.120920 3.459783 4.061892 14 H 2.445204 2.651044 2.555911 4.054143 4.205598 15 H 3.197734 4.072880 2.940843 3.197733 2.940843 16 C 2.675404 3.511449 2.807073 2.675404 2.807073 6 7 8 9 10 6 H 0.000000 7 H 2.458463 0.000000 8 C 2.149696 1.090539 0.000000 9 C 2.445204 3.197734 2.675405 0.000000 10 H 2.651045 4.072880 3.511449 1.089882 0.000000 11 H 2.555912 2.940843 2.807073 1.088587 1.811273 12 C 4.054143 3.197733 2.675404 2.437249 3.412463 13 H 4.205598 2.940843 2.807073 2.742502 3.799353 14 H 5.043467 4.072880 3.511449 3.412462 4.290516 15 H 4.072880 4.452888 3.599725 2.143420 2.458463 16 C 3.511449 3.599725 2.909703 1.407494 2.149696 11 12 13 14 15 11 H 0.000000 12 C 2.742503 0.000000 13 H 2.599774 1.088587 0.000000 14 H 3.799353 1.089882 1.811272 0.000000 15 H 3.084645 2.143420 3.084645 2.458463 0.000000 16 C 2.145464 1.407494 2.145463 2.149696 1.090539 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950353 -1.218618 -0.254202 2 1 0 -1.311626 -2.145249 0.191535 3 1 0 -0.814245 -1.299882 -1.331185 4 6 0 -0.950336 1.218631 -0.254202 5 1 0 -0.814228 1.299892 -1.331185 6 1 0 -1.311597 2.145267 0.191534 7 1 0 -1.823189 0.000012 1.277903 8 6 0 -1.431399 0.000010 0.260172 9 6 0 0.950354 1.218618 0.254202 10 1 0 1.311626 2.145249 -0.191535 11 1 0 0.814245 1.299882 1.331185 12 6 0 0.950336 -1.218631 0.254202 13 1 0 0.814228 -1.299892 1.331185 14 1 0 1.311596 -2.145267 -0.191534 15 1 0 1.823189 -0.000012 -1.277903 16 6 0 1.431399 -0.000010 -0.260172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148376 4.0709600 2.4592877 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 230.6289317894 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\mc1210\Desktop\module 3\part_2\chairoptfre631\chair631optfre.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 = 0.1831D-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. 19 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= 1.52D-14 2.01D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 5.092115 0.359563 0.375396 -0.047611 -0.008052 0.005478 2 H 0.359563 0.577365 -0.041723 0.005478 -0.000122 -0.000204 3 H 0.375396 -0.041723 0.575623 -0.008052 0.004809 -0.000122 4 C -0.047611 0.005478 -0.008052 5.092115 0.375396 0.359563 5 H -0.008052 -0.000122 0.004809 0.375396 0.575623 -0.041723 6 H 0.005478 -0.000204 -0.000122 0.359563 -0.041723 0.577365 7 H -0.053272 -0.007270 0.005619 -0.053272 0.005619 -0.007270 8 C 0.552864 -0.028095 -0.033089 0.552864 -0.033089 -0.028095 9 C -0.021659 0.000565 -0.000150 0.148789 -0.023418 -0.009393 10 H 0.000565 -0.000002 -0.000044 -0.009393 -0.002091 -0.000789 11 H -0.000150 -0.000044 0.000066 -0.023418 0.002412 -0.002091 12 C 0.148789 -0.009393 -0.023418 -0.021659 -0.000150 0.000565 13 H -0.023418 -0.002091 0.002412 -0.000150 0.000066 -0.000044 14 H -0.009393 -0.000789 -0.002091 0.000565 -0.000044 -0.000002 15 H -0.001121 -0.000048 0.001524 -0.001121 0.001524 -0.000048 16 C -0.040064 0.002173 -0.007663 -0.040064 -0.007663 0.002173 7 8 9 10 11 12 1 C -0.053272 0.552864 -0.021659 0.000565 -0.000150 0.148789 2 H -0.007270 -0.028095 0.000565 -0.000002 -0.000044 -0.009393 3 H 0.005619 -0.033089 -0.000150 -0.000044 0.000066 -0.023418 4 C -0.053272 0.552864 0.148789 -0.009393 -0.023418 -0.021659 5 H 0.005619 -0.033089 -0.023418 -0.002091 0.002412 -0.000150 6 H -0.007270 -0.028095 -0.009393 -0.000789 -0.002091 0.000565 7 H 0.616933 0.377857 -0.001121 -0.000048 0.001524 -0.001121 8 C 0.377857 4.831600 -0.040064 0.002173 -0.007663 -0.040064 9 C -0.001121 -0.040064 5.092115 0.359563 0.375396 -0.047611 10 H -0.000048 0.002173 0.359563 0.577365 -0.041723 0.005478 11 H 0.001524 -0.007663 0.375396 -0.041723 0.575623 -0.008052 12 C -0.001121 -0.040064 -0.047611 0.005478 -0.008052 5.092115 13 H 0.001524 -0.007663 -0.008052 -0.000122 0.004809 0.375396 14 H -0.000048 0.002173 0.005478 -0.000204 -0.000122 0.359563 15 H 0.000027 -0.000547 -0.053272 -0.007270 0.005619 -0.053272 16 C -0.000547 -0.055275 0.552865 -0.028095 -0.033089 0.552864 13 14 15 16 1 C -0.023418 -0.009393 -0.001121 -0.040064 2 H -0.002091 -0.000789 -0.000048 0.002173 3 H 0.002412 -0.002091 0.001524 -0.007663 4 C -0.000150 0.000565 -0.001121 -0.040064 5 H 0.000066 -0.000044 0.001524 -0.007663 6 H -0.000044 -0.000002 -0.000048 0.002173 7 H 0.001524 -0.000048 0.000027 -0.000547 8 C -0.007663 0.002173 -0.000547 -0.055275 9 C -0.008052 0.005478 -0.053272 0.552865 10 H -0.000122 -0.000204 -0.007270 -0.028095 11 H 0.004809 -0.000122 0.005619 -0.033089 12 C 0.375396 0.359563 -0.053272 0.552864 13 H 0.575623 -0.041723 0.005619 -0.033089 14 H -0.041723 0.577365 -0.007270 -0.028095 15 H 0.005619 -0.007270 0.616933 0.377857 16 C -0.033089 -0.028095 0.377857 4.831600 Mulliken atomic charges: 1 1 C -0.330029 2 H 0.144637 3 H 0.150902 4 C -0.330029 5 H 0.150902 6 H 0.144637 7 H 0.114867 8 C -0.045886 9 C -0.330028 10 H 0.144637 11 H 0.150902 12 C -0.330029 13 H 0.150902 14 H 0.144637 15 H 0.114867 16 C -0.045887 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034490 4 C -0.034490 8 C 0.068981 9 C -0.034490 12 C -0.034490 16 C 0.068980 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.126314 2 H -0.001759 3 H -0.029317 4 C 0.126314 5 H -0.029317 6 H -0.001759 7 H 0.009252 8 C -0.199728 9 C 0.126315 10 H -0.001759 11 H -0.029317 12 C 0.126314 13 H -0.029317 14 H -0.001759 15 H 0.009252 16 C -0.199728 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095238 2 H 0.000000 3 H 0.000000 4 C 0.095238 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C -0.190476 9 C 0.095238 10 H 0.000000 11 H 0.000000 12 C 0.095238 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C -0.190476 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= 0.0000 XZ= -1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7137 XY= 0.0000 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= -386.0110 YYYY= -319.8150 ZZZZ= -91.2951 XXXY= 0.0003 XXXZ= -10.2052 YYYX= 0.0001 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= 2.306289317894D+02 E-N=-1.003393057648D+03 KE= 2.321957719956D+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 --- -565.5344 -0.0010 -0.0007 -0.0005 21.8443 27.2481 Low frequencies --- 39.6922 194.4984 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 -- -565.5344 194.4984 267.9380 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 0.45 -0.04 0.08 -0.04 -0.03 0.15 0.38 0.00 0.08 2 1 0.14 0.03 -0.01 -0.01 0.05 0.33 0.24 0.02 0.03 3 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 0.14 -0.04 0.04 4 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 0.38 0.00 0.08 5 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 0.14 0.04 0.04 6 1 -0.14 0.03 0.01 0.01 0.05 -0.33 0.24 -0.02 0.03 7 1 0.00 0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 8 6 0.00 0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 9 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 -0.38 0.00 -0.08 10 1 0.14 0.03 -0.01 -0.01 0.05 0.33 -0.24 -0.02 -0.03 11 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 -0.14 0.04 -0.04 12 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 -0.38 0.00 -0.08 13 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 -0.14 -0.04 -0.04 14 1 -0.14 0.03 0.01 0.01 0.05 -0.33 -0.24 0.02 -0.03 15 1 0.00 0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 16 6 0.00 0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 4 5 6 A A A Frequencies -- 375.6134 387.7326 439.3669 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 -0.04 0.06 -0.06 0.19 0.17 0.04 -0.01 -0.09 0.06 2 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 -0.07 0.03 0.27 3 1 -0.16 0.26 -0.09 0.26 0.24 0.05 -0.03 -0.34 0.08 4 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 -0.01 0.09 0.06 5 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 -0.03 0.34 0.08 6 1 0.03 0.02 -0.18 -0.14 0.14 0.06 -0.07 -0.03 0.27 7 1 0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 -0.16 8 6 0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 -0.11 9 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 0.01 0.09 -0.06 10 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 0.07 -0.03 -0.27 11 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 0.03 0.34 -0.08 12 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 0.01 -0.09 -0.06 13 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 0.03 -0.34 -0.08 14 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 0.07 0.03 -0.27 15 1 0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 0.16 16 6 0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 0.11 7 8 9 A A A Frequencies -- 486.9922 518.3561 780.3208 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 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 0.03 -0.02 2 1 0.00 0.03 0.23 -0.05 0.01 0.04 0.27 0.01 0.16 3 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 -0.12 -0.08 -0.03 4 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 -0.03 -0.02 5 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 -0.12 0.08 -0.03 6 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 0.27 -0.01 0.16 7 1 0.39 0.00 0.08 0.58 0.00 0.12 0.46 0.00 0.17 8 6 0.10 0.00 -0.03 0.24 0.00 -0.02 -0.11 0.00 -0.05 9 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 -0.03 0.02 10 1 0.00 0.03 0.23 0.05 -0.01 -0.04 -0.27 -0.01 -0.16 11 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 0.12 0.08 0.03 12 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 0.03 0.02 13 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 0.12 -0.08 0.03 14 1 0.00 -0.03 0.23 0.05 0.01 -0.04 -0.27 0.01 -0.16 15 1 0.39 0.00 0.08 -0.58 0.00 -0.12 -0.46 0.00 -0.17 16 6 0.10 0.00 -0.03 -0.24 0.00 0.02 0.11 0.00 0.05 10 11 12 A A A Frequencies -- 791.4996 828.5263 882.7245 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.4217 0.0000 30.2610 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.00 0.02 0.03 -0.05 0.00 -0.04 0.02 2 1 0.33 -0.03 0.11 0.19 0.12 0.27 -0.40 -0.01 -0.22 3 1 -0.11 -0.04 -0.02 -0.27 -0.21 -0.07 -0.10 0.12 -0.01 4 6 0.05 -0.03 0.00 -0.02 0.03 0.05 0.00 -0.04 -0.02 5 1 -0.11 0.04 -0.02 0.27 -0.21 0.07 0.10 0.12 0.01 6 1 0.33 0.03 0.11 -0.19 0.12 -0.27 0.40 -0.01 0.22 7 1 0.40 0.00 0.19 0.00 -0.08 0.00 0.00 0.16 0.00 8 6 -0.16 0.00 -0.03 0.00 0.02 0.00 0.00 0.04 0.00 9 6 0.05 0.03 0.00 -0.02 -0.03 0.05 0.00 -0.04 0.02 10 1 0.33 -0.03 0.11 -0.19 -0.12 -0.27 -0.40 -0.01 -0.22 11 1 -0.11 -0.04 -0.02 0.27 0.21 0.07 -0.10 0.12 -0.01 12 6 0.05 -0.03 0.00 0.02 -0.03 -0.05 0.00 -0.04 -0.02 13 1 -0.11 0.04 -0.02 -0.27 0.21 -0.07 0.10 0.12 0.01 14 1 0.33 0.03 0.11 0.19 -0.12 0.27 0.40 -0.01 0.22 15 1 0.40 0.00 0.19 0.00 0.08 0.00 0.00 0.16 0.00 16 6 -0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 0.04 0.00 13 14 15 A A A Frequencies -- 940.5651 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 18.9013 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.07 -0.03 0.10 -0.03 -0.01 -0.04 0.03 2 1 -0.20 0.19 0.16 0.25 0.14 0.27 -0.20 -0.07 -0.18 3 1 -0.20 -0.29 -0.08 0.06 -0.10 0.01 0.25 0.07 0.05 4 6 -0.01 0.00 0.07 -0.03 -0.10 -0.03 -0.01 0.04 0.03 5 1 0.20 -0.29 0.08 0.06 0.10 0.01 0.25 -0.07 0.05 6 1 0.20 0.19 -0.16 0.25 -0.14 0.27 -0.20 0.07 -0.18 7 1 0.00 -0.19 0.00 -0.33 0.00 -0.16 0.43 0.00 0.14 8 6 0.00 0.03 0.00 0.09 0.00 0.01 -0.03 0.00 -0.05 9 6 0.01 0.00 -0.07 0.03 -0.10 0.03 -0.01 -0.04 0.03 10 1 -0.20 0.19 0.16 -0.25 -0.14 -0.27 -0.20 -0.07 -0.18 11 1 -0.20 -0.29 -0.08 -0.06 0.10 -0.01 0.25 0.07 0.05 12 6 -0.01 0.00 0.07 0.03 0.10 0.03 -0.01 0.04 0.03 13 1 0.20 -0.29 0.08 -0.06 -0.10 -0.01 0.25 -0.07 0.05 14 1 0.20 0.19 -0.16 -0.25 0.14 -0.27 -0.20 0.07 -0.18 15 1 0.00 -0.19 0.00 0.33 0.00 0.16 0.43 0.00 0.14 16 6 0.00 0.03 0.00 -0.09 0.00 -0.01 -0.03 0.00 -0.05 16 17 18 A A A Frequencies -- 1002.1496 1036.7500 1053.4067 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 -0.01 -0.01 0.02 0.03 0.11 0.01 -0.02 -0.07 -0.01 2 1 0.26 -0.16 -0.07 -0.33 0.30 0.12 0.37 -0.25 -0.05 3 1 -0.24 0.23 -0.03 -0.08 -0.04 0.01 0.19 0.01 0.02 4 6 0.01 -0.01 -0.02 0.03 -0.11 0.01 -0.02 0.07 -0.01 5 1 0.24 0.23 0.03 -0.08 0.04 0.01 0.19 -0.01 0.02 6 1 -0.26 -0.16 0.07 -0.33 -0.30 0.12 0.37 0.25 -0.05 7 1 0.00 0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 9 6 0.01 0.01 -0.02 0.03 0.11 0.01 0.02 0.07 0.01 10 1 -0.26 0.16 0.07 -0.33 0.30 0.12 -0.37 0.25 0.05 11 1 0.24 -0.23 0.03 -0.08 -0.04 0.01 -0.19 -0.01 -0.02 12 6 -0.01 0.01 0.02 0.03 -0.11 0.01 0.02 -0.07 0.01 13 1 -0.24 -0.23 -0.03 -0.08 0.04 0.01 -0.19 0.01 -0.02 14 1 0.26 0.16 -0.07 -0.33 -0.30 0.12 -0.37 -0.25 0.05 15 1 0.00 -0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 19 20 21 A A A Frequencies -- 1056.0577 1127.1801 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 0.01 0.01 0.02 0.06 -0.02 0.02 -0.03 0.03 0.05 2 1 -0.20 0.09 0.02 -0.34 0.08 -0.08 -0.07 0.04 0.01 3 1 0.41 -0.12 0.09 -0.33 0.06 -0.04 0.43 0.02 0.12 4 6 -0.01 0.01 -0.02 -0.06 -0.02 -0.02 -0.03 -0.03 0.05 5 1 -0.41 -0.12 -0.09 0.33 0.06 0.04 0.43 -0.02 0.12 6 1 0.20 0.09 -0.02 0.34 0.08 0.08 -0.07 -0.04 0.01 7 1 0.00 -0.16 0.00 0.00 0.03 0.00 0.26 0.00 0.06 8 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 0.00 -0.04 9 6 0.01 0.01 0.02 -0.06 0.02 -0.02 0.03 -0.03 -0.05 10 1 -0.20 0.09 0.02 0.34 -0.08 0.08 0.07 -0.04 -0.01 11 1 0.41 -0.12 0.09 0.33 -0.06 0.04 -0.43 -0.02 -0.12 12 6 -0.01 0.01 -0.02 0.06 0.02 0.02 0.03 0.03 -0.05 13 1 -0.41 -0.12 -0.09 -0.33 -0.06 -0.04 -0.43 0.02 -0.12 14 1 0.20 0.09 -0.02 -0.34 -0.08 -0.08 0.07 0.04 -0.01 15 1 0.00 -0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 -0.06 16 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.01 0.00 0.04 22 23 24 A A A Frequencies -- 1160.8374 1260.0165 1271.6605 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 0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 2 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 3 1 -0.41 0.11 -0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.02 4 6 0.06 0.06 0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 5 1 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 6 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 7 1 -0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 0.16 8 6 -0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 0.14 9 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 10 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 11 1 -0.41 0.11 -0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 12 6 0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 13 1 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 14 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 15 1 -0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 -0.16 16 6 -0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 -0.14 25 26 27 A A A Frequencies -- 1297.1188 1301.6561 1439.5474 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 0.03 -0.04 -0.05 -0.05 0.04 0.07 0.02 0.01 -0.02 2 1 -0.05 -0.02 -0.05 0.22 -0.06 0.04 -0.10 0.20 0.24 3 1 0.09 -0.20 -0.04 -0.09 0.38 0.05 0.03 0.17 -0.02 4 6 -0.03 -0.04 0.05 -0.05 -0.04 0.07 -0.02 0.01 0.02 5 1 -0.09 -0.20 0.04 -0.09 -0.38 0.05 -0.03 0.17 0.02 6 1 0.05 -0.02 0.05 0.22 0.06 0.04 0.10 0.20 -0.24 7 1 0.00 0.62 0.00 0.05 0.00 -0.17 0.00 0.46 0.00 8 6 0.00 0.06 0.00 0.08 0.00 -0.15 0.00 -0.13 0.00 9 6 -0.03 0.04 0.05 -0.05 0.04 0.07 0.02 0.01 -0.02 10 1 0.05 0.02 0.05 0.22 -0.06 0.04 -0.10 0.20 0.24 11 1 -0.09 0.20 0.04 -0.09 0.38 0.05 0.03 0.17 -0.02 12 6 0.03 0.04 -0.05 -0.05 -0.04 0.07 -0.02 0.01 0.02 13 1 0.09 0.20 -0.04 -0.09 -0.38 0.05 -0.03 0.17 0.02 14 1 -0.05 0.02 -0.05 0.22 0.06 0.04 0.10 0.20 -0.24 15 1 0.00 -0.62 0.00 0.05 0.00 -0.17 0.00 0.46 0.00 16 6 0.00 -0.06 0.00 0.08 0.00 -0.15 0.00 -0.13 0.00 28 29 30 A A A Frequencies -- 1472.5585 1549.5189 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 0.01 0.00 0.02 -0.01 0.06 0.04 0.01 -0.06 -0.04 2 1 0.06 -0.19 -0.30 0.07 -0.15 -0.32 -0.05 0.15 0.33 3 1 -0.10 -0.27 0.02 -0.09 -0.32 0.05 0.09 0.32 -0.05 4 6 -0.01 0.00 -0.02 -0.01 -0.06 0.04 0.01 0.06 -0.04 5 1 0.10 -0.27 -0.02 -0.09 0.32 0.05 0.09 -0.32 -0.05 6 1 -0.06 -0.19 0.30 0.07 0.15 -0.32 -0.05 -0.15 0.33 7 1 0.00 -0.26 0.00 0.01 0.00 -0.04 -0.02 0.00 0.03 8 6 0.00 0.09 0.00 0.03 0.00 -0.02 -0.02 0.00 0.02 9 6 -0.01 0.00 -0.02 -0.01 0.06 0.04 -0.01 0.06 0.04 10 1 -0.06 0.19 0.30 0.07 -0.15 -0.32 0.05 -0.15 -0.33 11 1 0.10 0.27 -0.02 -0.09 -0.32 0.05 -0.09 -0.32 0.05 12 6 0.01 0.00 0.02 -0.01 -0.06 0.04 -0.01 -0.06 0.04 13 1 -0.10 0.27 0.02 -0.09 0.32 0.05 -0.09 0.32 0.05 14 1 0.06 0.19 -0.30 0.07 0.15 -0.32 0.05 0.15 -0.33 15 1 0.00 0.26 0.00 0.01 0.00 -0.04 0.02 0.00 -0.03 16 6 0.00 -0.09 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 31 32 33 A A A Frequencies -- 1556.0675 1609.5406 3127.8827 Red. masses -- 1.6155 2.9395 1.0584 Frc consts -- 2.3048 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 0.01 0.08 0.03 0.03 -0.13 -0.03 0.00 0.03 0.02 2 1 -0.01 -0.07 -0.29 -0.03 0.01 0.22 -0.11 -0.30 0.16 3 1 -0.11 -0.33 0.04 0.04 0.31 -0.07 0.05 -0.02 -0.34 4 6 -0.01 0.08 -0.03 -0.03 -0.13 0.03 0.00 0.03 -0.02 5 1 0.11 -0.33 -0.04 -0.04 0.31 0.07 -0.05 -0.02 0.34 6 1 0.01 -0.07 0.29 0.03 0.01 -0.22 0.11 -0.30 -0.16 7 1 0.00 0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 8 6 0.00 -0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 9 6 0.01 0.08 0.03 -0.03 0.13 0.03 0.00 -0.03 -0.02 10 1 -0.01 -0.07 -0.29 0.03 -0.01 -0.22 0.11 0.30 -0.16 11 1 -0.11 -0.33 0.04 -0.04 -0.31 0.07 -0.05 0.02 0.34 12 6 -0.01 0.08 -0.03 0.03 0.13 -0.03 0.00 -0.03 0.02 13 1 0.11 -0.33 -0.04 0.04 -0.31 -0.07 0.05 0.02 -0.34 14 1 0.01 -0.07 0.29 -0.03 -0.01 0.22 -0.11 0.30 0.16 15 1 0.00 0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 16 6 0.00 -0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3128.9172 3132.0873 3132.6187 Red. masses -- 1.0586 1.0573 1.0602 Frc consts -- 6.1060 6.1111 6.1299 IR Inten -- 25.2926 52.7867 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 2 1 0.12 0.31 -0.16 -0.11 -0.29 0.15 0.11 0.29 -0.15 3 1 -0.05 0.01 0.30 0.05 -0.02 -0.35 -0.05 0.01 0.28 4 6 -0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 5 1 -0.05 -0.01 0.30 -0.05 -0.02 0.35 -0.05 -0.01 0.28 6 1 0.12 -0.31 -0.16 0.11 -0.29 -0.15 0.11 -0.29 -0.15 7 1 -0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 0.28 8 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 9 6 -0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 0.03 0.01 10 1 0.12 0.31 -0.16 -0.11 -0.29 0.15 -0.11 -0.29 0.15 11 1 -0.05 0.01 0.30 0.05 -0.02 -0.35 0.05 -0.01 -0.28 12 6 -0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 13 1 -0.05 -0.01 0.30 -0.05 -0.02 0.35 0.05 0.01 -0.28 14 1 0.12 -0.31 -0.16 0.11 -0.29 -0.15 -0.11 0.29 0.15 15 1 -0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 -0.28 16 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 37 38 39 A A A Frequencies -- 3143.6708 3144.9516 3196.4092 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 0.00 -0.01 -0.01 0.00 0.01 0.02 0.01 0.02 -0.04 2 1 0.01 0.03 -0.02 -0.03 -0.07 0.04 -0.12 -0.30 0.14 3 1 -0.03 0.01 0.19 0.03 -0.02 -0.22 -0.05 0.03 0.34 4 6 0.00 0.01 -0.01 0.00 -0.01 0.02 -0.01 0.02 0.04 5 1 -0.03 -0.01 0.19 0.03 0.02 -0.22 0.05 0.03 -0.34 6 1 0.01 -0.03 -0.02 -0.03 0.07 0.04 0.12 -0.30 -0.14 7 1 0.24 0.00 -0.60 -0.23 0.00 0.57 0.00 0.00 0.00 8 6 -0.02 0.00 0.05 0.02 0.00 -0.05 0.00 0.00 0.00 9 6 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.02 -0.04 10 1 0.01 0.03 -0.02 0.03 0.07 -0.04 -0.12 -0.30 0.14 11 1 -0.03 0.01 0.19 -0.03 0.02 0.22 -0.05 0.03 0.34 12 6 0.00 0.01 -0.01 0.00 0.01 -0.02 -0.01 0.02 0.04 13 1 -0.03 -0.01 0.19 -0.03 -0.02 0.22 0.05 0.03 -0.34 14 1 0.01 -0.03 -0.02 0.03 -0.07 -0.04 0.12 -0.30 -0.14 15 1 0.24 0.00 -0.60 0.23 0.00 -0.57 0.00 0.00 0.00 16 6 -0.02 0.00 0.05 -0.02 0.00 0.05 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3199.7250 3200.5403 3202.7662 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 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 2 1 -0.11 -0.30 0.14 -0.11 -0.29 0.14 -0.11 -0.28 0.13 3 1 -0.05 0.03 0.34 -0.05 0.03 0.35 -0.05 0.03 0.35 4 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 5 1 -0.05 -0.03 0.34 0.05 0.03 -0.35 -0.05 -0.03 0.35 6 1 -0.11 0.30 0.14 0.11 -0.29 -0.14 -0.11 0.28 0.13 7 1 -0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 0.16 8 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 9 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 10 1 0.11 0.30 -0.14 0.11 0.29 -0.14 -0.11 -0.28 0.13 11 1 0.05 -0.03 -0.34 0.05 -0.03 -0.35 -0.05 0.03 0.35 12 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 13 1 0.05 0.03 -0.34 -0.05 -0.03 0.35 -0.05 -0.03 0.35 14 1 0.11 -0.30 -0.14 -0.11 0.29 0.14 -0.11 0.28 0.13 15 1 0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 0.16 16 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.73558 443.32079 733.84711 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 0.882900D-52 -52.054088 -119.858968 Total V=0 0.193281D+14 13.286189 30.592581 Vib (Bot) 0.234002D-64 -64.630780 -148.817872 Vib (Bot) 1 0.102731D+01 0.011700 0.026940 Vib (Bot) 2 0.722048D+00 -0.141434 -0.325664 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 -1.165185 Vib (V=0) 0.512268D+01 0.709497 1.633677 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 -0.000000767 0.000029283 -0.000011578 2 1 -0.000001120 -0.000005097 0.000000344 3 1 0.000004388 -0.000000077 0.000003806 4 6 -0.000000393 -0.000028999 -0.000011575 5 1 0.000004266 0.000000014 0.000003746 6 1 -0.000001193 0.000005039 0.000000402 7 1 -0.000004342 -0.000000034 -0.000008129 8 6 0.000012302 -0.000000112 0.000037375 9 6 0.000000798 -0.000029266 0.000011585 10 1 0.000001110 0.000005055 -0.000000369 11 1 -0.000004385 0.000000063 -0.000003769 12 6 0.000000536 0.000029186 0.000011643 13 1 -0.000004280 -0.000000040 -0.000003776 14 1 0.000001179 -0.000005053 -0.000000406 15 1 0.000004332 0.000000031 0.000008095 16 6 -0.000012429 0.000000008 -0.000037392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037392 RMS 0.000012464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026952 RMS 0.000005382 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: R12 R4 R16 R13 R6 1 -0.36277 0.36277 -0.23093 -0.23093 0.23093 R7 R5 R15 R14 R8 1 0.23093 0.13742 -0.13742 -0.13742 0.13742 Angle between quadratic step and forces= 75.28 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003528 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 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R2 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R3 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R4 3.71805 0.00000 0.00000 0.00019 0.00019 3.71824 R5 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R6 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R7 4.62076 0.00000 0.00000 0.00017 0.00017 4.62094 R8 4.48538 0.00000 0.00000 0.00014 0.00014 4.48553 R9 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R10 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R11 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R12 3.71806 0.00000 0.00000 0.00019 0.00019 3.71824 R13 4.62076 0.00000 0.00000 0.00017 0.00017 4.62094 R14 4.48538 0.00000 0.00000 0.00014 0.00014 4.48553 R15 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R16 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R17 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R18 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R19 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R20 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R21 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R22 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R23 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R24 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 A1 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A3 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A4 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A5 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A6 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A7 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A8 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A9 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A10 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A11 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A12 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A13 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A14 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A15 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A16 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A17 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A18 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A19 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A20 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A21 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A22 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A23 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A24 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A25 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A26 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A27 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A28 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A29 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A30 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A31 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A32 1.45192 0.00000 0.00000 0.00000 0.00000 1.45193 A33 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A34 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A35 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A36 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A37 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A38 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A39 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A40 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A41 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A42 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A43 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A44 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A45 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A46 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A47 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A48 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A49 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A50 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 D1 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D2 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39475 D3 -0.72311 0.00000 0.00000 0.00010 0.00010 -0.72301 D4 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85559 D5 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D6 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56688 D7 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D8 -1.13381 0.00000 0.00000 -0.00009 -0.00009 -1.13390 D9 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D10 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D11 -0.94285 0.00000 0.00000 -0.00001 -0.00001 -0.94287 D12 0.72311 0.00000 0.00000 -0.00010 -0.00010 0.72301 D13 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85559 D14 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D15 -0.39484 0.00000 0.00000 0.00009 0.00009 -0.39475 D16 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D17 1.56681 0.00000 0.00000 0.00007 0.00007 1.56688 D18 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D19 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D20 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D21 1.13381 0.00000 0.00000 0.00009 0.00009 1.13390 D22 0.94285 0.00000 0.00000 0.00001 0.00001 0.94287 D23 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D24 1.56681 0.00000 0.00000 0.00007 0.00007 1.56688 D25 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D26 1.13381 0.00000 0.00000 0.00009 0.00009 1.13390 D27 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D28 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D29 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D30 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39475 D31 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72301 D32 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85559 D33 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D34 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56688 D35 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D36 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D37 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D38 -1.13381 0.00000 0.00000 -0.00009 -0.00009 -1.13390 D39 -0.72311 0.00000 0.00000 0.00010 0.00010 -0.72301 D40 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85559 D41 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D42 0.39484 0.00000 0.00000 -0.00009 -0.00009 0.39475 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=-5.291256D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,12) 1.9675 -DE/DX = 0.0 ! ! R5 R(1,13) 2.3736 -DE/DX = 0.0 ! ! R6 R(1,14) 2.4452 -DE/DX = 0.0 ! ! R7 R(2,12) 2.4452 -DE/DX = 0.0 ! ! R8 R(3,12) 2.3736 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0886 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0899 -DE/DX = 0.0 ! ! R11 R(4,8) 1.4075 -DE/DX = 0.0 ! ! R12 R(4,9) 1.9675 -DE/DX = 0.0 ! ! R13 R(4,10) 2.4452 -DE/DX = 0.0 ! ! R14 R(4,11) 2.3736 -DE/DX = 0.0 ! ! R15 R(5,9) 2.3736 -DE/DX = 0.0 ! ! R16 R(6,9) 2.4452 -DE/DX = 0.0 ! ! R17 R(7,8) 1.0905 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R20 R(9,16) 1.4075 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0886 -DE/DX = 0.0 ! ! R22 R(12,14) 1.0899 -DE/DX = 0.0 ! ! R23 R(12,16) 1.4075 -DE/DX = 0.0 ! ! R24 R(15,16) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4945 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.2534 -DE/DX = 0.0 ! ! A3 A(2,1,13) 86.7983 -DE/DX = 0.0 ! ! A4 A(2,1,14) 88.5075 -DE/DX = 0.0 ! ! A5 A(3,1,8) 117.9645 -DE/DX = 0.0 ! ! A6 A(3,1,13) 124.4236 -DE/DX = 0.0 ! ! A7 A(3,1,14) 83.1889 -DE/DX = 0.0 ! ! A8 A(8,1,12) 103.6353 -DE/DX = 0.0 ! ! A9 A(8,1,13) 92.2714 -DE/DX = 0.0 ! ! A10 A(8,1,14) 129.4132 -DE/DX = 0.0 ! ! A11 A(13,1,14) 44.126 -DE/DX = 0.0 ! ! A12 A(5,4,6) 112.4944 -DE/DX = 0.0 ! ! A13 A(5,4,8) 117.9644 -DE/DX = 0.0 ! ! A14 A(5,4,10) 83.189 -DE/DX = 0.0 ! ! A15 A(5,4,11) 124.4237 -DE/DX = 0.0 ! ! A16 A(6,4,8) 118.2534 -DE/DX = 0.0 ! ! A17 A(6,4,10) 88.5075 -DE/DX = 0.0 ! ! A18 A(6,4,11) 86.7983 -DE/DX = 0.0 ! ! A19 A(8,4,9) 103.6353 -DE/DX = 0.0 ! ! A20 A(8,4,10) 129.4132 -DE/DX = 0.0 ! ! A21 A(8,4,11) 92.2714 -DE/DX = 0.0 ! ! A22 A(10,4,11) 44.1261 -DE/DX = 0.0 ! ! A23 A(1,8,4) 119.951 -DE/DX = 0.0 ! ! A24 A(1,8,7) 117.6354 -DE/DX = 0.0 ! ! A25 A(4,8,7) 117.6354 -DE/DX = 0.0 ! ! A26 A(4,9,16) 103.6352 -DE/DX = 0.0 ! ! A27 A(5,9,6) 44.126 -DE/DX = 0.0 ! ! A28 A(5,9,10) 86.7983 -DE/DX = 0.0 ! ! A29 A(5,9,11) 124.4236 -DE/DX = 0.0 ! ! A30 A(5,9,16) 92.2714 -DE/DX = 0.0 ! ! A31 A(6,9,10) 88.5075 -DE/DX = 0.0 ! ! A32 A(6,9,11) 83.1889 -DE/DX = 0.0 ! ! A33 A(6,9,16) 129.4132 -DE/DX = 0.0 ! ! A34 A(10,9,11) 112.4945 -DE/DX = 0.0 ! ! A35 A(10,9,16) 118.2534 -DE/DX = 0.0 ! ! A36 A(11,9,16) 117.9645 -DE/DX = 0.0 ! ! A37 A(1,12,16) 103.6353 -DE/DX = 0.0 ! ! A38 A(2,12,3) 44.1261 -DE/DX = 0.0 ! ! A39 A(2,12,13) 83.189 -DE/DX = 0.0 ! ! A40 A(2,12,14) 88.5075 -DE/DX = 0.0 ! ! A41 A(2,12,16) 129.4132 -DE/DX = 0.0 ! ! A42 A(3,12,13) 124.4237 -DE/DX = 0.0 ! ! A43 A(3,12,14) 86.7983 -DE/DX = 0.0 ! ! A44 A(3,12,16) 92.2714 -DE/DX = 0.0 ! ! A45 A(13,12,14) 112.4944 -DE/DX = 0.0 ! ! A46 A(13,12,16) 117.9644 -DE/DX = 0.0 ! ! A47 A(14,12,16) 118.2534 -DE/DX = 0.0 ! ! A48 A(9,16,12) 119.951 -DE/DX = 0.0 ! ! A49 A(9,16,15) 117.6354 -DE/DX = 0.0 ! ! A50 A(12,16,15) 117.6354 -DE/DX = 0.0 ! ! D1 D(2,1,8,4) 177.5758 -DE/DX = 0.0 ! ! D2 D(2,1,8,7) 22.6226 -DE/DX = 0.0 ! ! D3 D(3,1,8,4) -41.4311 -DE/DX = 0.0 ! ! D4 D(3,1,8,7) 163.6157 -DE/DX = 0.0 ! ! D5 D(12,1,8,4) 65.1817 -DE/DX = 0.0 ! ! D6 D(12,1,8,7) -89.7715 -DE/DX = 0.0 ! ! D7 D(13,1,8,4) 89.991 -DE/DX = 0.0 ! ! D8 D(13,1,8,7) -64.9623 -DE/DX = 0.0 ! ! D9 D(14,1,8,4) 63.7877 -DE/DX = 0.0 ! ! D10 D(14,1,8,7) -91.1656 -DE/DX = 0.0 ! ! D11 D(8,1,12,16) -54.0215 -DE/DX = 0.0 ! ! D12 D(5,4,8,1) 41.4311 -DE/DX = 0.0 ! ! D13 D(5,4,8,7) -163.6156 -DE/DX = 0.0 ! ! D14 D(6,4,8,1) -177.5759 -DE/DX = 0.0 ! ! D15 D(6,4,8,7) -22.6227 -DE/DX = 0.0 ! ! D16 D(9,4,8,1) -65.1818 -DE/DX = 0.0 ! ! D17 D(9,4,8,7) 89.7715 -DE/DX = 0.0 ! ! D18 D(10,4,8,1) -63.7877 -DE/DX = 0.0 ! ! D19 D(10,4,8,7) 91.1655 -DE/DX = 0.0 ! ! D20 D(11,4,8,1) -89.991 -DE/DX = 0.0 ! ! D21 D(11,4,8,7) 64.9623 -DE/DX = 0.0 ! ! D22 D(8,4,9,16) 54.0215 -DE/DX = 0.0 ! ! D23 D(4,9,16,12) -65.1818 -DE/DX = 0.0 ! ! D24 D(4,9,16,15) 89.7715 -DE/DX = 0.0 ! ! D25 D(5,9,16,12) -89.991 -DE/DX = 0.0 ! ! D26 D(5,9,16,15) 64.9623 -DE/DX = 0.0 ! ! D27 D(6,9,16,12) -63.7877 -DE/DX = 0.0 ! ! D28 D(6,9,16,15) 91.1656 -DE/DX = 0.0 ! ! D29 D(10,9,16,12) -177.5758 -DE/DX = 0.0 ! ! D30 D(10,9,16,15) -22.6226 -DE/DX = 0.0 ! ! D31 D(11,9,16,12) 41.431 -DE/DX = 0.0 ! ! D32 D(11,9,16,15) -163.6157 -DE/DX = 0.0 ! ! D33 D(1,12,16,9) 65.1818 -DE/DX = 0.0 ! ! D34 D(1,12,16,15) -89.7715 -DE/DX = 0.0 ! ! D35 D(2,12,16,9) 63.7877 -DE/DX = 0.0 ! ! D36 D(2,12,16,15) -91.1655 -DE/DX = 0.0 ! ! D37 D(3,12,16,9) 89.991 -DE/DX = 0.0 ! ! D38 D(3,12,16,15) -64.9622 -DE/DX = 0.0 ! ! D39 D(13,12,16,9) -41.4311 -DE/DX = 0.0 ! ! D40 D(13,12,16,15) 163.6156 -DE/DX = 0.0 ! ! D41 D(14,12,16,9) 177.5759 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 7 minutes 25.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 06 18:33:25 2013.