Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3924. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Feb-2014 ****************************************** %chk=H:\3rdyearcomplab\DielsAlder\guessTS1_UNFROZ1.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.37882 1.41237 0.49434 H 0.13234 1.0553 1.47515 H 0.30644 2.47885 0.38328 C 1.286 0.70906 -0.2907 H 1.82922 1.23798 -1.05197 C 1.31167 -0.66609 -0.29261 H 1.87412 -1.17197 -1.05561 C 0.43449 -1.40566 0.49199 H 0.17198 -1.05984 1.47247 H 0.39832 -2.47331 0.3759 C -1.5037 -0.72175 -0.22936 H -2.05251 -1.2452 0.53165 H -1.42796 -1.2415 -1.16348 C -1.52085 0.6781 -0.22904 H -1.46215 1.19801 -1.16447 H -2.0884 1.1855 0.52931 Add virtual bond connecting atoms C11 and C8 Dist= 4.12D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.08D+00. The following ModRedundant input section has been read: B 1 14 D B 8 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0725 estimate D2E/DX2 ! ! R2 R(1,3) 1.0747 estimate D2E/DX2 ! ! R3 R(1,4) 1.3906 estimate D2E/DX2 ! ! R4 R(1,14) 2.1613 calc D2E/DXDY, step= 0.0026 ! ! R5 R(4,5) 1.0744 estimate D2E/DX2 ! ! R6 R(4,6) 1.3754 estimate D2E/DX2 ! ! R7 R(6,7) 1.0745 estimate D2E/DX2 ! ! R8 R(6,8) 1.39 estimate D2E/DX2 ! ! R9 R(8,9) 1.0723 estimate D2E/DX2 ! ! R10 R(8,10) 1.0746 estimate D2E/DX2 ! ! R11 R(8,11) 2.1782 calc D2E/DXDY, step= 0.0026 ! ! R12 R(11,12) 1.0744 estimate D2E/DX2 ! ! R13 R(11,13) 1.0717 estimate D2E/DX2 ! ! R14 R(11,14) 1.4 estimate D2E/DX2 ! ! R15 R(14,15) 1.0718 estimate D2E/DX2 ! ! R16 R(14,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.1683 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.8553 estimate D2E/DX2 ! ! A3 A(2,1,14) 89.4827 estimate D2E/DX2 ! ! A4 A(3,1,4) 119.1745 estimate D2E/DX2 ! ! A5 A(3,1,14) 104.0845 estimate D2E/DX2 ! ! A6 A(4,1,14) 102.2759 estimate D2E/DX2 ! ! A7 A(1,4,5) 118.7401 estimate D2E/DX2 ! ! A8 A(1,4,6) 121.2384 estimate D2E/DX2 ! ! A9 A(5,4,6) 118.802 estimate D2E/DX2 ! ! A10 A(4,6,7) 118.7829 estimate D2E/DX2 ! ! A11 A(4,6,8) 121.2939 estimate D2E/DX2 ! ! A12 A(7,6,8) 118.7308 estimate D2E/DX2 ! ! A13 A(6,8,9) 119.936 estimate D2E/DX2 ! ! A14 A(6,8,10) 119.2695 estimate D2E/DX2 ! ! A15 A(6,8,11) 101.9787 estimate D2E/DX2 ! ! A16 A(9,8,10) 114.2657 estimate D2E/DX2 ! ! A17 A(9,8,11) 89.0673 estimate D2E/DX2 ! ! A18 A(10,8,11) 104.2548 estimate D2E/DX2 ! ! A19 A(8,11,12) 93.841 estimate D2E/DX2 ! ! A20 A(8,11,13) 94.2154 estimate D2E/DX2 ! ! A21 A(8,11,14) 108.9522 estimate D2E/DX2 ! ! A22 A(12,11,13) 114.659 estimate D2E/DX2 ! ! A23 A(12,11,14) 118.7339 estimate D2E/DX2 ! ! A24 A(13,11,14) 119.0793 estimate D2E/DX2 ! ! A25 A(1,14,11) 109.209 estimate D2E/DX2 ! ! A26 A(1,14,15) 94.5413 estimate D2E/DX2 ! ! A27 A(1,14,16) 93.8769 estimate D2E/DX2 ! ! A28 A(11,14,15) 118.9581 estimate D2E/DX2 ! ! A29 A(11,14,16) 118.607 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.5697 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -154.912 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 37.857 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -5.4704 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -172.7015 estimate D2E/DX2 ! ! D5 D(14,1,4,5) 108.5281 estimate D2E/DX2 ! ! D6 D(14,1,4,6) -58.7029 estimate D2E/DX2 ! ! D7 D(2,1,14,11) -69.7451 estimate D2E/DX2 ! ! D8 D(2,1,14,15) 167.4347 estimate D2E/DX2 ! ! D9 D(2,1,14,16) 52.3823 estimate D2E/DX2 ! ! D10 D(3,1,14,11) 175.4292 estimate D2E/DX2 ! ! D11 D(3,1,14,15) 52.6091 estimate D2E/DX2 ! ! D12 D(3,1,14,16) -62.4434 estimate D2E/DX2 ! ! D13 D(4,1,14,11) 50.7534 estimate D2E/DX2 ! ! D14 D(4,1,14,15) -72.0668 estimate D2E/DX2 ! ! D15 D(4,1,14,16) 172.8807 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 167.2092 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -0.1539 estimate D2E/DX2 ! ! D18 D(5,4,6,7) -0.0142 estimate D2E/DX2 ! ! D19 D(5,4,6,8) -167.3773 estimate D2E/DX2 ! ! D20 D(4,6,8,9) -37.4998 estimate D2E/DX2 ! ! D21 D(4,6,8,10) 172.4569 estimate D2E/DX2 ! ! D22 D(4,6,8,11) 58.4109 estimate D2E/DX2 ! ! D23 D(7,6,8,9) 155.1307 estimate D2E/DX2 ! ! D24 D(7,6,8,10) 5.0874 estimate D2E/DX2 ! ! D25 D(7,6,8,11) -108.9587 estimate D2E/DX2 ! ! D26 D(6,8,11,12) -172.4262 estimate D2E/DX2 ! ! D27 D(6,8,11,13) 72.4712 estimate D2E/DX2 ! ! D28 D(6,8,11,14) -50.2519 estimate D2E/DX2 ! ! D29 D(9,8,11,12) -51.9784 estimate D2E/DX2 ! ! D30 D(9,8,11,13) -167.0809 estimate D2E/DX2 ! ! D31 D(9,8,11,14) 70.1959 estimate D2E/DX2 ! ! D32 D(10,8,11,12) 62.8527 estimate D2E/DX2 ! ! D33 D(10,8,11,13) -52.2499 estimate D2E/DX2 ! ! D34 D(10,8,11,14) -174.973 estimate D2E/DX2 ! ! D35 D(8,11,14,1) -0.2527 estimate D2E/DX2 ! ! D36 D(8,11,14,15) 106.5228 estimate D2E/DX2 ! ! D37 D(8,11,14,16) -106.0105 estimate D2E/DX2 ! ! D38 D(12,11,14,1) 105.3546 estimate D2E/DX2 ! ! D39 D(12,11,14,15) -147.87 estimate D2E/DX2 ! ! D40 D(12,11,14,16) -0.4033 estimate D2E/DX2 ! ! D41 D(13,11,14,1) -106.5067 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 0.2688 estimate D2E/DX2 ! ! D43 D(13,11,14,16) 147.7354 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 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 0.378825 1.412366 0.494343 2 1 0 0.132339 1.055303 1.475147 3 1 0 0.306443 2.478848 0.383280 4 6 0 1.286005 0.709064 -0.290703 5 1 0 1.829218 1.237980 -1.051971 6 6 0 1.311666 -0.666089 -0.292607 7 1 0 1.874121 -1.171969 -1.055611 8 6 0 0.434486 -1.405656 0.491989 9 1 0 0.171982 -1.059840 1.472466 10 1 0 0.398320 -2.473314 0.375902 11 6 0 -1.503695 -0.721753 -0.229357 12 1 0 -2.052514 -1.245201 0.531653 13 1 0 -1.427962 -1.241496 -1.163475 14 6 0 -1.520850 0.678098 -0.229037 15 1 0 -1.462154 1.198012 -1.164471 16 1 0 -2.088404 1.185503 0.529306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072486 0.000000 3 H 1.074690 1.802489 0.000000 4 C 1.390649 2.137535 2.132119 0.000000 5 H 2.127236 3.049442 2.432805 1.074412 0.000000 6 C 2.410281 2.734768 3.370152 1.375394 2.114231 7 H 3.364082 3.794638 4.225693 2.114059 2.410369 8 C 2.818573 2.667248 3.888134 2.410339 3.364209 9 H 2.666704 2.115516 3.704959 2.734746 3.794626 10 H 3.887533 3.705431 4.953019 3.370441 4.226108 11 C 2.936339 2.956327 3.727703 3.135830 3.952917 12 H 3.602147 3.309997 4.410808 3.954887 4.872565 13 H 3.613284 3.830425 4.386522 3.454278 4.095053 14 C 2.161294 2.404072 2.637543 2.807703 3.494802 15 H 2.487331 3.087128 2.676567 2.924879 3.293536 16 H 2.477884 2.417285 2.725684 3.505146 4.225039 6 7 8 9 10 6 C 0.000000 7 H 1.074451 0.000000 8 C 1.389962 2.126552 0.000000 9 H 2.137616 3.049757 1.072303 0.000000 10 H 2.132408 2.433252 1.074559 1.803216 0.000000 11 C 2.816622 3.506427 2.178212 2.412136 2.655554 12 H 3.511763 4.235945 2.492486 2.422369 2.745743 13 H 2.931734 3.304576 2.497243 3.088852 2.687446 14 C 3.135925 3.953707 2.947074 2.963313 3.739059 15 H 3.453852 4.093823 3.622180 3.836892 4.394627 16 H 3.957829 4.875576 3.616694 3.322720 4.426542 11 12 13 14 15 11 C 0.000000 12 H 1.074400 0.000000 13 H 1.071656 1.806527 0.000000 14 C 1.399956 2.135508 2.136971 0.000000 15 H 2.135805 3.032269 2.439748 1.071818 0.000000 16 H 2.134263 2.430970 3.031834 1.074552 1.805887 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378825 1.412366 0.494343 2 1 0 0.132339 1.055303 1.475147 3 1 0 0.306443 2.478848 0.383280 4 6 0 1.286005 0.709064 -0.290703 5 1 0 1.829218 1.237980 -1.051971 6 6 0 1.311666 -0.666089 -0.292607 7 1 0 1.874121 -1.171969 -1.055611 8 6 0 0.434486 -1.405656 0.491989 9 1 0 0.171982 -1.059840 1.472466 10 1 0 0.398320 -2.473314 0.375902 11 6 0 -1.503695 -0.721753 -0.229357 12 1 0 -2.052514 -1.245201 0.531653 13 1 0 -1.427962 -1.241496 -1.163475 14 6 0 -1.520850 0.678098 -0.229037 15 1 0 -1.462154 1.198012 -1.164471 16 1 0 -2.088404 1.185503 0.529306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4488981 3.6433726 2.3648666 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3661474940 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. 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. SCF Done: E(RHF) = -231.604442945 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17439 -11.17387 -11.16779 -11.16746 -11.15524 Alpha occ. eigenvalues -- -11.15485 -1.09573 -1.01120 -0.97295 -0.85144 Alpha occ. eigenvalues -- -0.79428 -0.71027 -0.67369 -0.63704 -0.58989 Alpha occ. eigenvalues -- -0.56261 -0.56014 -0.51282 -0.50435 -0.48026 Alpha occ. eigenvalues -- -0.47670 -0.30426 -0.29867 Alpha virt. eigenvalues -- 0.14682 0.16861 0.26771 0.28294 0.31556 Alpha virt. eigenvalues -- 0.33110 0.33140 0.33810 0.35835 0.39500 Alpha virt. eigenvalues -- 0.39679 0.43784 0.44717 0.48538 0.52268 Alpha virt. eigenvalues -- 0.60531 0.65304 0.84497 0.87755 0.93104 Alpha virt. eigenvalues -- 0.97648 1.00446 1.00742 1.02435 1.06578 Alpha virt. eigenvalues -- 1.08593 1.08819 1.10780 1.13177 1.18978 Alpha virt. eigenvalues -- 1.21502 1.29820 1.30373 1.32066 1.33351 Alpha virt. eigenvalues -- 1.36971 1.37768 1.39651 1.42604 1.43673 Alpha virt. eigenvalues -- 1.46296 1.51568 1.55796 1.62225 1.67788 Alpha virt. eigenvalues -- 1.79527 1.88136 1.94096 2.21574 2.30737 Alpha virt. eigenvalues -- 2.78185 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.302528 0.397070 0.389555 0.431749 -0.037918 -0.102941 2 H 0.397070 0.470082 -0.024510 -0.053251 0.001836 0.000584 3 H 0.389555 -0.024510 0.474790 -0.045563 -0.002556 0.003455 4 C 0.431749 -0.053251 -0.045563 5.244695 0.406076 0.455600 5 H -0.037918 0.001836 -0.002556 0.406076 0.450765 -0.039591 6 C -0.102941 0.000584 0.003455 0.455600 -0.039591 5.243143 7 H 0.002418 0.000032 -0.000043 -0.039604 -0.001806 0.405961 8 C -0.031308 -0.000141 0.000228 -0.102848 0.002417 0.432414 9 H -0.000164 0.004293 -0.000033 0.000603 0.000032 -0.053386 10 H 0.000222 -0.000034 -0.000001 0.003429 -0.000043 -0.045630 11 C -0.017584 -0.004395 0.000464 -0.024591 -0.000034 -0.030123 12 H 0.001218 0.000155 -0.000010 0.000142 0.000001 0.000536 13 H 0.001032 0.000012 -0.000013 0.000819 0.000007 -0.003096 14 C 0.108273 -0.019667 -0.007063 -0.031695 0.000874 -0.024107 15 H -0.012316 0.000604 -0.000132 -0.003221 0.000035 0.000828 16 H -0.012422 -0.001196 0.000014 0.000571 -0.000007 0.000143 7 8 9 10 11 12 1 C 0.002418 -0.031308 -0.000164 0.000222 -0.017584 0.001218 2 H 0.000032 -0.000141 0.004293 -0.000034 -0.004395 0.000155 3 H -0.000043 0.000228 -0.000033 -0.000001 0.000464 -0.000010 4 C -0.039604 -0.102848 0.000603 0.003429 -0.024591 0.000142 5 H -0.001806 0.002417 0.000032 -0.000043 -0.000034 0.000001 6 C 0.405961 0.432414 -0.053386 -0.045630 -0.030123 0.000536 7 H 0.450717 -0.037891 0.001833 -0.002535 0.000869 -0.000006 8 C -0.037891 5.298438 0.397059 0.389790 0.108581 -0.011780 9 H 0.001833 0.397059 0.469537 -0.024443 -0.018800 -0.001130 10 H -0.002535 0.389790 -0.024443 0.474425 -0.006645 0.000021 11 C 0.000869 0.108581 -0.018800 -0.006645 5.339722 0.389378 12 H -0.000006 -0.011780 -0.001130 0.000021 0.389378 0.481707 13 H 0.000031 -0.011709 0.000569 -0.000120 0.394011 -0.025051 14 C -0.000032 -0.016690 -0.004259 0.000429 0.396694 -0.048694 15 H 0.000008 0.001018 0.000013 -0.000012 -0.045765 0.002172 16 H 0.000001 0.001198 0.000147 -0.000010 -0.048595 -0.002560 13 14 15 16 1 C 0.001032 0.108273 -0.012316 -0.012422 2 H 0.000012 -0.019667 0.000604 -0.001196 3 H -0.000013 -0.007063 -0.000132 0.000014 4 C 0.000819 -0.031695 -0.003221 0.000571 5 H 0.000007 0.000874 0.000035 -0.000007 6 C -0.003096 -0.024107 0.000828 0.000143 7 H 0.000031 -0.000032 0.000008 0.000001 8 C -0.011709 -0.016690 0.001018 0.001198 9 H 0.000569 -0.004259 0.000013 0.000147 10 H -0.000120 0.000429 -0.000012 -0.000010 11 C 0.394011 0.396694 -0.045765 -0.048595 12 H -0.025051 -0.048694 0.002172 -0.002560 13 H 0.467005 -0.045814 -0.002730 0.002169 14 C -0.045814 5.343975 0.394013 0.389230 15 H -0.002730 0.394013 0.467484 -0.025069 16 H 0.002169 0.389230 -0.025069 0.481871 Mulliken charges: 1 1 C -0.419413 2 H 0.228525 3 H 0.211419 4 C -0.242911 5 H 0.219912 6 C -0.243792 7 H 0.220050 8 C -0.418778 9 H 0.228127 10 H 0.211155 11 C -0.433187 12 H 0.213901 13 H 0.222878 14 C -0.435469 15 H 0.223070 16 H 0.214514 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020531 4 C -0.022999 6 C -0.023742 8 C 0.020504 11 C 0.003592 14 C 0.002115 Electronic spatial extent (au): = 596.5051 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6267 Y= -0.0044 Z= 0.0459 Tot= 0.6284 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7133 YY= -36.1243 ZZ= -37.5605 XY= -0.1026 XZ= -2.7639 YZ= -0.0445 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2473 YY= 2.3417 ZZ= 0.9056 XY= -0.1026 XZ= -2.7639 YZ= -0.0445 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1129 YYY= -0.0538 ZZZ= 0.5712 XYY= -0.9082 XXY= -0.0175 XXZ= -2.7278 XZZ= -1.0954 YZZ= -0.0226 YYZ= -1.1674 XYZ= -0.0286 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -416.3715 YYYY= -303.3964 ZZZZ= -99.8668 XXXY= -0.5209 XXXZ= -19.6955 YYYX= -0.4547 YYYZ= -0.2220 ZZZX= -3.4066 ZZZY= -0.0716 XXYY= -118.1879 XXZZ= -79.7358 YYZZ= -69.8616 XXYZ= -0.1190 YYXZ= -5.0638 ZZXY= -0.0004 N-N= 2.273661474940D+02 E-N=-9.929302640216D+02 KE= 2.310488815372D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014996168 -0.005846682 -0.005756642 2 1 -0.000013081 0.000019458 -0.000013660 3 1 -0.000004849 0.000003132 0.000005632 4 6 0.000008845 -0.000024471 0.000017210 5 1 0.000005072 -0.000005280 -0.000000021 6 6 -0.000001492 0.000028555 0.000012921 7 1 0.000003220 0.000001249 -0.000002108 8 6 -0.015813114 0.005651803 -0.005943502 9 1 -0.000015044 -0.000029155 0.000030736 10 1 0.000005115 -0.000010160 0.000018994 11 6 0.015860113 -0.005579535 0.005892454 12 1 -0.000003329 -0.000000918 -0.000000250 13 1 -0.000043577 0.000003047 -0.000018492 14 6 0.015035231 0.005754800 0.005764032 15 1 0.000000305 0.000018708 0.000011684 16 1 -0.000027247 0.000015448 -0.000018987 ------------------------------------------------------------------- Cartesian Forces: Max 0.015860113 RMS 0.005040121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017512921 RMS 0.002597616 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072516 RMS(Int)= 0.00014776 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377744 1.411904 0.493984 2 1 0 0.131209 1.054849 1.474779 3 1 0 0.305119 2.478359 0.382819 4 6 0 1.285337 0.708835 -0.290855 5 1 0 1.828437 1.237934 -1.052075 6 6 0 1.311513 -0.666260 -0.292670 7 1 0 1.874076 -1.172009 -1.055681 8 6 0 0.434607 -1.405832 0.492078 9 1 0 0.172092 -1.059959 1.472533 10 1 0 0.398529 -2.473504 0.376100 11 6 0 -1.503210 -0.721445 -0.229262 12 1 0 -2.052289 -1.244752 0.531656 13 1 0 -1.427642 -1.241131 -1.163426 14 6 0 -1.519734 0.678463 -0.228715 15 1 0 -1.460803 1.198465 -1.164086 16 1 0 -2.087161 1.185938 0.529676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072486 0.000000 3 H 1.074690 1.802499 0.000000 4 C 1.390685 2.137569 2.132106 0.000000 5 H 2.127223 3.049442 2.432708 1.074412 0.000000 6 C 2.410294 2.734815 3.370125 1.375346 2.114206 7 H 3.364087 3.794695 4.225647 2.114036 2.410378 8 C 2.818310 2.666965 3.887884 2.410092 3.364026 9 H 2.666451 2.115205 3.704709 2.734498 3.794395 10 H 3.887252 3.705109 4.952749 3.370243 4.226002 11 C 2.934664 2.954709 3.726050 3.134564 3.951716 12 H 3.600597 3.308370 4.409204 3.953830 4.871547 13 H 3.611789 3.829056 4.384968 3.453115 4.093924 14 C 2.158854 2.401910 2.635088 2.805923 3.493019 15 H 2.484957 3.085245 2.673860 2.922936 3.291384 16 H 2.475498 2.414864 2.723036 3.503518 4.223334 6 7 8 9 10 6 C 0.000000 7 H 1.074451 0.000000 8 C 1.389877 2.126570 0.000000 9 H 2.137573 3.049781 1.072303 0.000000 10 H 2.132351 2.433336 1.074559 1.803204 0.000000 11 C 2.815978 3.506000 2.178039 2.411915 2.655708 12 H 3.511315 4.235714 2.492422 2.422245 2.746004 13 H 2.931154 3.304199 2.497157 3.088730 2.687710 14 C 3.135016 3.952981 2.946740 2.962875 3.739041 15 H 3.452869 4.092959 3.621853 3.836481 4.394615 16 H 3.957003 4.874902 3.616352 3.322237 4.426483 11 12 13 14 15 11 C 0.000000 12 H 1.074400 0.000000 13 H 1.071656 1.806516 0.000000 14 C 1.400006 2.135541 2.137055 0.000000 15 H 2.135825 3.032277 2.439821 1.071818 0.000000 16 H 2.134267 2.430941 3.031868 1.074552 1.805910 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.374012 1.412817 0.494349 2 1 0 0.128150 1.054947 1.475016 3 1 0 0.298676 2.479103 0.383364 4 6 0 1.283604 0.712228 -0.290394 5 1 0 1.825533 1.242863 -1.051379 6 6 0 1.313312 -0.662795 -0.292458 7 1 0 1.877363 -1.166955 -1.055423 8 6 0 0.438113 -1.404763 0.491932 9 1 0 0.174466 -1.059749 1.472386 10 1 0 0.404806 -2.472503 0.375746 11 6 0 -1.501275 -0.725221 -0.229765 12 1 0 -2.049199 -1.250079 0.530919 13 1 0 -1.424140 -1.244536 -1.164007 14 6 0 -1.521395 0.674640 -0.228961 15 1 0 -1.463567 1.194966 -1.164221 16 1 0 -2.090313 1.180514 0.529382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4495468 3.6463365 2.3662001 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4053534485 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\guessTS1_UNFROZ1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000087 0.000113 -0.001282 Ang= -0.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. 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. SCF Done: E(RHF) = -231.604527491 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0024 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 -0.015260773 -0.005880705 -0.005709567 2 1 0.000092881 0.000058153 0.000039382 3 1 0.000014731 0.000009171 0.000025061 4 6 0.000217102 -0.000205513 -0.000090740 5 1 0.000018111 -0.000006770 0.000005228 6 6 0.000133103 0.000311424 -0.000096667 7 1 0.000014390 -0.000002071 0.000011736 8 6 -0.016146915 0.005593342 -0.005901916 9 1 0.000033721 -0.000041498 0.000056136 10 1 0.000001934 -0.000011076 0.000023305 11 6 0.016017201 -0.005862123 0.005971965 12 1 -0.000041053 0.000005940 -0.000020296 13 1 -0.000078620 0.000014390 -0.000027064 14 6 0.015192063 0.006016715 0.005787152 15 1 -0.000099233 -0.000000203 -0.000010994 16 1 -0.000108642 0.000000821 -0.000062721 ------------------------------------------------------------------- Cartesian Forces: Max 0.016146915 RMS 0.005111798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017632561 RMS 0.002604716 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072498 RMS(Int)= 0.00014778 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378941 1.412543 0.494432 2 1 0 0.132446 1.055422 1.475213 3 1 0 0.306642 2.479042 0.383480 4 6 0 1.285849 0.709232 -0.290767 5 1 0 1.829174 1.238022 -1.052042 6 6 0 1.310992 -0.665881 -0.292757 7 1 0 1.873341 -1.171950 -1.055713 8 6 0 0.433389 -1.405227 0.491635 9 1 0 0.170838 -1.059418 1.472102 10 1 0 0.396980 -2.472865 0.375447 11 6 0 -1.502568 -0.722085 -0.229039 12 1 0 -2.051257 -1.245599 0.532019 13 1 0 -1.426597 -1.241909 -1.163094 14 6 0 -1.520357 0.677807 -0.228945 15 1 0 -1.461823 1.197659 -1.164424 16 1 0 -2.088168 1.185061 0.529307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072486 0.000000 3 H 1.074690 1.802477 0.000000 4 C 1.390563 2.137492 2.132061 0.000000 5 H 2.127255 3.049466 2.432891 1.074412 0.000000 6 C 2.410028 2.734515 3.369949 1.375344 2.114207 7 H 3.363895 3.794402 4.225585 2.114033 2.410379 8 C 2.818297 2.666980 3.887841 2.410348 3.364211 9 H 2.666409 2.115191 3.704625 2.734791 3.794682 10 H 3.887271 3.705168 4.952738 3.370411 4.226060 11 C 2.936005 2.955889 3.727685 3.134924 3.952196 12 H 3.601804 3.309512 4.410748 3.954063 4.871895 13 H 3.612960 3.830014 4.386512 3.453298 4.094195 14 C 2.161121 2.403852 2.637695 2.807062 3.494379 15 H 2.487246 3.087007 2.676830 2.924302 3.293163 16 H 2.477819 2.417162 2.725943 3.504700 4.224811 6 7 8 9 10 6 C 0.000000 7 H 1.074451 0.000000 8 C 1.389996 2.126538 0.000000 9 H 2.137650 3.049759 1.072303 0.000000 10 H 2.132394 2.433155 1.074559 1.803226 0.000000 11 C 2.814842 3.504644 2.175772 2.409972 2.653095 12 H 3.510134 4.234239 2.490096 2.419943 2.743093 13 H 2.929793 3.302426 2.494864 3.086966 2.684733 14 C 3.134661 3.952509 2.945401 2.961697 3.737406 15 H 3.452693 4.092699 3.620688 3.835525 4.393074 16 H 3.956774 4.874560 3.615143 3.321092 4.424935 11 12 13 14 15 11 C 0.000000 12 H 1.074400 0.000000 13 H 1.071656 1.806549 0.000000 14 C 1.400005 2.135511 2.136992 0.000000 15 H 2.135889 3.032302 2.439823 1.071818 0.000000 16 H 2.134297 2.430941 3.031844 1.074552 1.805876 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382255 1.411670 0.494288 2 1 0 0.134649 1.055319 1.475069 3 1 0 0.312566 2.478321 0.383130 4 6 0 1.287656 0.706027 -0.290558 5 1 0 1.832452 1.233365 -1.051788 6 6 0 1.309470 -0.669144 -0.292300 7 1 0 1.870785 -1.176707 -1.055026 8 6 0 0.429882 -1.406225 0.491999 9 1 0 0.167921 -1.059609 1.472339 10 1 0 0.390917 -2.473792 0.375989 11 6 0 -1.504233 -0.718525 -0.229285 12 1 0 -2.054380 -1.240574 0.531725 13 1 0 -1.429285 -1.238696 -1.163229 14 6 0 -1.518633 0.681406 -0.229441 15 1 0 -1.458605 1.200951 -1.164996 16 1 0 -2.085406 1.190167 0.528578 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4494615 3.6464022 2.3662068 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4052175800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\guessTS1_UNFROZ1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000168 0.000002 0.002490 Ang= 0.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. 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. SCF Done: E(RHF) = -231.604530434 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0024 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 -0.015331633 -0.005799166 -0.005716375 2 1 0.000034870 0.000033371 0.000011549 3 1 -0.000007997 0.000004054 0.000010024 4 6 0.000153831 -0.000298565 -0.000091972 5 1 0.000015811 -0.000001541 0.000013822 6 6 0.000197514 0.000213900 -0.000093602 7 1 0.000015973 0.000003047 0.000003138 8 6 -0.016077445 0.005675984 -0.005898023 9 1 0.000090561 -0.000063496 0.000082776 10 1 0.000022972 -0.000015377 0.000037486 11 6 0.016023937 -0.005833683 0.005916055 12 1 -0.000082637 0.000010660 -0.000042664 13 1 -0.000142034 0.000018858 -0.000040663 14 6 0.015184976 0.006038130 0.005844383 15 1 -0.000033833 0.000006479 0.000003172 16 1 -0.000064865 0.000007346 -0.000039106 ------------------------------------------------------------------- Cartesian Forces: Max 0.016077445 RMS 0.005111524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017482651 RMS 0.002604660 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.06864 0.00827 0.01416 0.01912 0.02340 Eigenvalues --- 0.02349 0.02656 0.03871 0.04924 0.05104 Eigenvalues --- 0.05297 0.05326 0.06030 0.06968 0.07660 Eigenvalues --- 0.07778 0.08205 0.08269 0.08773 0.08809 Eigenvalues --- 0.09497 0.10235 0.11479 0.15529 0.15740 Eigenvalues --- 0.19816 0.20303 0.21019 0.36644 0.36660 Eigenvalues --- 0.36661 0.36673 0.36678 0.36680 0.36919 Eigenvalues --- 0.36942 0.37002 0.37022 0.42509 0.43576 Eigenvalues --- 0.47960 0.50365 Eigenvectors required to have negative eigenvalues: R4 R11 D20 D2 D43 1 0.63809 0.62280 0.13758 -0.13480 0.13469 D39 R14 D23 D1 R3 1 -0.13357 -0.12230 0.11592 -0.11463 -0.09552 RFO step: Lambda0=6.437338716D-03 Lambda=-1.16558617D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02073055 RMS(Int)= 0.00066410 Iteration 2 RMS(Cart)= 0.00052857 RMS(Int)= 0.00040271 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00040271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02671 -0.00002 0.00000 -0.00174 -0.00174 2.02497 R2 2.03087 0.00000 0.00000 -0.00031 -0.00031 2.03055 R3 2.62795 -0.00037 0.00000 -0.02847 -0.02843 2.59952 R4 4.08425 -0.01693 0.00000 0.17877 0.17873 4.26298 R5 2.03034 0.00000 0.00000 -0.00003 -0.00003 2.03032 R6 2.59912 -0.00070 0.00000 0.02265 0.02276 2.62188 R7 2.03042 0.00000 0.00000 0.00010 0.00010 2.03051 R8 2.62665 -0.00032 0.00000 -0.02733 -0.02726 2.59939 R9 2.02636 0.00002 0.00000 -0.00147 -0.00147 2.02488 R10 2.03062 0.00001 0.00000 -0.00023 -0.00023 2.03039 R11 4.11622 -0.01751 0.00000 0.12437 0.12434 4.24056 R12 2.03032 0.00000 0.00000 -0.00053 -0.00053 2.02979 R13 2.02514 0.00001 0.00000 -0.00027 -0.00027 2.02487 R14 2.64553 0.00063 0.00000 -0.03236 -0.03247 2.61306 R15 2.02544 0.00000 0.00000 -0.00050 -0.00050 2.02495 R16 2.03061 0.00001 0.00000 -0.00065 -0.00065 2.02996 A1 1.99261 -0.00002 0.00000 0.01282 0.01176 2.00437 A2 2.09187 0.00022 0.00000 0.01799 0.01627 2.10814 A3 1.56177 -0.00019 0.00000 -0.04766 -0.04732 1.51445 A4 2.07999 -0.00013 0.00000 0.00909 0.00846 2.08845 A5 1.81662 0.00044 0.00000 -0.00602 -0.00597 1.81064 A6 1.78505 -0.00035 0.00000 -0.02438 -0.02419 1.76086 A7 2.07241 0.00032 0.00000 -0.00489 -0.00476 2.06765 A8 2.11601 -0.00061 0.00000 0.00883 0.00855 2.12456 A9 2.07349 0.00022 0.00000 -0.00323 -0.00307 2.07042 A10 2.07315 0.00021 0.00000 -0.00233 -0.00219 2.07096 A11 2.11698 -0.00055 0.00000 0.00805 0.00780 2.12478 A12 2.07224 0.00027 0.00000 -0.00529 -0.00517 2.06707 A13 2.09328 0.00023 0.00000 0.01595 0.01486 2.10814 A14 2.08165 -0.00016 0.00000 0.00569 0.00526 2.08690 A15 1.77986 -0.00026 0.00000 -0.01418 -0.01402 1.76585 A16 1.99431 -0.00002 0.00000 0.01107 0.01021 2.00452 A17 1.55452 -0.00016 0.00000 -0.04031 -0.04006 1.51446 A18 1.81959 0.00036 0.00000 -0.01076 -0.01079 1.80880 A19 1.63783 -0.00036 0.00000 -0.03229 -0.03213 1.60571 A20 1.64437 -0.00037 0.00000 -0.03130 -0.03113 1.61324 A21 1.90157 0.00094 0.00000 -0.00061 -0.00064 1.90093 A22 2.00118 0.00007 0.00000 0.01290 0.01171 2.01289 A23 2.07230 -0.00029 0.00000 0.01027 0.00987 2.08216 A24 2.07833 0.00008 0.00000 0.01078 0.01015 2.08848 A25 1.90606 0.00086 0.00000 -0.00843 -0.00842 1.89764 A26 1.65006 -0.00036 0.00000 -0.03488 -0.03465 1.61541 A27 1.63846 -0.00032 0.00000 -0.03228 -0.03206 1.60640 A28 2.07621 0.00010 0.00000 0.01285 0.01188 2.08809 A29 2.07008 -0.00028 0.00000 0.01350 0.01282 2.08291 A30 1.99962 0.00006 0.00000 0.01466 0.01321 2.01282 D1 -2.70372 -0.00006 0.00000 -0.07574 -0.07610 -2.77983 D2 0.66073 0.00025 0.00000 -0.07899 -0.07943 0.58130 D3 -0.09548 0.00008 0.00000 0.01077 0.01096 -0.08452 D4 -3.01421 0.00039 0.00000 0.00752 0.00763 -3.00658 D5 1.89417 0.00031 0.00000 -0.00955 -0.00950 1.88467 D6 -1.02456 0.00062 0.00000 -0.01281 -0.01283 -1.03739 D7 -1.21728 0.00022 0.00000 -0.00246 -0.00280 -1.22009 D8 2.92229 0.00000 0.00000 0.00226 0.00216 2.92445 D9 0.91424 0.00003 0.00000 -0.00477 -0.00515 0.90909 D10 3.06182 0.00024 0.00000 -0.00211 -0.00229 3.05953 D11 0.91820 0.00003 0.00000 0.00261 0.00268 0.92088 D12 -1.08984 0.00005 0.00000 -0.00442 -0.00464 -1.09448 D13 0.88581 0.00036 0.00000 0.00146 0.00150 0.88731 D14 -1.25780 0.00015 0.00000 0.00617 0.00646 -1.25134 D15 3.01734 0.00017 0.00000 -0.00086 -0.00085 3.01649 D16 2.91835 -0.00027 0.00000 0.00508 0.00516 2.92351 D17 -0.00269 0.00003 0.00000 0.00354 0.00354 0.00085 D18 -0.00025 0.00003 0.00000 0.00203 0.00203 0.00179 D19 -2.92128 0.00034 0.00000 0.00050 0.00041 -2.92088 D20 -0.65449 -0.00026 0.00000 0.07314 0.07347 -0.58102 D21 3.00994 -0.00035 0.00000 0.00048 0.00044 3.01038 D22 1.01946 -0.00054 0.00000 0.02117 0.02123 1.04069 D23 2.70754 0.00006 0.00000 0.07124 0.07149 2.77903 D24 0.08879 -0.00003 0.00000 -0.00142 -0.00154 0.08725 D25 -1.90169 -0.00023 0.00000 0.01927 0.01925 -1.88244 D26 -3.00941 -0.00018 0.00000 -0.00407 -0.00393 -3.01334 D27 1.26486 -0.00017 0.00000 -0.01005 -0.01026 1.25460 D28 -0.87706 -0.00038 0.00000 -0.00746 -0.00736 -0.88443 D29 -0.90719 -0.00001 0.00000 0.00126 0.00151 -0.90568 D30 -2.91611 0.00000 0.00000 -0.00472 -0.00482 -2.92093 D31 1.22515 -0.00021 0.00000 -0.00212 -0.00192 1.22323 D32 1.09699 -0.00004 0.00000 0.00070 0.00096 1.09795 D33 -0.91193 -0.00003 0.00000 -0.00528 -0.00537 -0.91730 D34 -3.05386 -0.00024 0.00000 -0.00269 -0.00247 -3.05633 D35 -0.00441 0.00001 0.00000 0.00242 0.00241 -0.00200 D36 1.85917 0.00019 0.00000 -0.04047 -0.04073 1.81845 D37 -1.85023 -0.00002 0.00000 0.04143 0.04158 -1.80866 D38 1.83878 0.00003 0.00000 -0.03309 -0.03318 1.80560 D39 -2.58082 0.00021 0.00000 -0.07597 -0.07632 -2.65714 D40 -0.00704 0.00000 0.00000 0.00592 0.00599 -0.00105 D41 -1.85889 -0.00021 0.00000 0.03657 0.03676 -1.82213 D42 0.00469 -0.00003 0.00000 -0.00632 -0.00638 -0.00169 D43 2.57847 -0.00024 0.00000 0.07558 0.07592 2.65439 Item Value Threshold Converged? Maximum Force 0.017513 0.000450 NO RMS Force 0.002598 0.000300 NO Maximum Displacement 0.080356 0.001800 NO RMS Displacement 0.020753 0.001200 NO Predicted change in Energy= 2.873106D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421144 1.425496 0.511209 2 1 0 0.129212 1.052963 1.472588 3 1 0 0.345605 2.491380 0.398135 4 6 0 1.291365 0.716580 -0.284058 5 1 0 1.820635 1.240941 -1.058169 6 6 0 1.311563 -0.670708 -0.287398 7 1 0 1.857103 -1.176255 -1.062874 8 6 0 0.461893 -1.408703 0.503506 9 1 0 0.158247 -1.049564 1.466303 10 1 0 0.421398 -2.475962 0.386316 11 6 0 -1.538010 -0.718116 -0.244191 12 1 0 -2.054566 -1.253023 0.530904 13 1 0 -1.425655 -1.246759 -1.169424 14 6 0 -1.563373 0.664425 -0.244722 15 1 0 -1.468873 1.195809 -1.170428 16 1 0 -2.099865 1.181349 0.529158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071567 0.000000 3 H 1.074523 1.808403 0.000000 4 C 1.375607 2.132969 2.123621 0.000000 5 H 2.110825 3.049751 2.420772 1.074397 0.000000 6 C 2.413440 2.732498 3.376661 1.387440 2.123122 7 H 3.362859 3.792570 4.227378 2.123544 2.417476 8 C 2.834502 2.666382 3.903239 2.413526 3.362383 9 H 2.665941 2.102736 3.703292 2.732579 3.792481 10 H 3.903457 3.703872 4.967935 3.376177 4.226082 11 C 3.000664 2.977193 3.776434 3.172587 3.972526 12 H 3.647464 3.312585 4.449607 3.967210 4.874648 13 H 3.657340 3.832304 4.423605 3.467098 4.091384 14 C 2.255874 2.442326 2.719416 2.855485 3.527829 15 H 2.540240 3.091894 2.726027 2.938405 3.291731 16 H 2.532867 2.423907 2.777349 3.518206 4.230068 6 7 8 9 10 6 C 0.000000 7 H 1.074502 0.000000 8 C 1.375538 2.110495 0.000000 9 H 2.132871 3.049410 1.071523 0.000000 10 H 2.122552 2.418810 1.074437 1.808379 0.000000 11 C 2.850296 3.522347 2.244009 2.431653 2.706814 12 H 3.512768 4.224592 2.521419 2.410997 2.765300 13 H 2.932945 3.285243 2.527401 3.081345 2.709773 14 C 3.170120 3.969525 2.993227 2.971420 3.768230 15 H 3.463301 4.086608 3.648752 3.826430 4.413443 16 H 3.966702 4.873444 3.643025 3.309725 4.444446 11 12 13 14 15 11 C 0.000000 12 H 1.074117 0.000000 13 H 1.071515 1.812922 0.000000 14 C 1.382774 2.125905 2.127596 0.000000 15 H 2.127394 3.038807 2.442950 1.071556 0.000000 16 H 2.126433 2.434794 3.038988 1.074209 1.812996 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.467817 1.414158 0.500218 2 1 0 0.179003 1.052270 1.466593 3 1 0 0.420363 2.481449 0.385152 4 6 0 1.306893 0.679340 -0.304945 5 1 0 1.839744 1.186855 -1.087778 6 6 0 1.288487 -0.707978 -0.304599 7 1 0 1.808964 -1.230424 -1.086077 8 6 0 0.429686 -1.420088 0.500054 9 1 0 0.149515 -1.050259 1.465917 10 1 0 0.357930 -2.486094 0.386484 11 6 0 -1.560431 -0.675975 -0.221961 12 1 0 -2.080853 -1.194384 0.561710 13 1 0 -1.475647 -1.209826 -1.147141 14 6 0 -1.547372 0.706731 -0.226093 15 1 0 -1.450987 1.232989 -1.154530 16 1 0 -2.058512 1.240294 0.553632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4124653 3.5361806 2.3177883 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2232372560 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\guessTS1_UNFROZ1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.001167 -0.006372 0.012668 Ang= 1.63 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724096. 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. SCF Done: E(RHF) = -231.602579982 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0021 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 0.005248605 -0.002785659 -0.004355134 2 1 -0.002301300 -0.000462729 -0.001634562 3 1 -0.000492355 -0.000278436 0.000060803 4 6 -0.005326671 0.011963021 0.004691573 5 1 -0.000223554 -0.000509641 -0.000633463 6 6 -0.004421672 -0.012108226 0.004612293 7 1 -0.000286832 0.000619284 -0.000624446 8 6 0.005474371 0.002828301 -0.003956070 9 1 -0.002061039 0.000318031 -0.001508161 10 1 -0.000613439 0.000156896 0.000126930 11 6 -0.001994024 0.010582233 -0.000290957 12 1 0.002096721 -0.000696488 0.000640660 13 1 0.001950965 -0.000437741 0.001091622 14 6 -0.001540934 -0.010511378 -0.000129264 15 1 0.002183293 0.000598020 0.001195113 16 1 0.002307866 0.000724512 0.000713065 ------------------------------------------------------------------- Cartesian Forces: Max 0.012108226 RMS 0.003974545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008971332 RMS 0.001890374 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08157 0.00805 0.01456 0.01878 0.02327 Eigenvalues --- 0.02342 0.02673 0.03893 0.04963 0.05030 Eigenvalues --- 0.05084 0.05387 0.05933 0.06896 0.07625 Eigenvalues --- 0.07716 0.08141 0.08269 0.08762 0.08821 Eigenvalues --- 0.09127 0.10041 0.11286 0.15549 0.15754 Eigenvalues --- 0.19844 0.20300 0.20824 0.36644 0.36660 Eigenvalues --- 0.36661 0.36673 0.36678 0.36680 0.36918 Eigenvalues --- 0.36941 0.37001 0.37022 0.42541 0.43700 Eigenvalues --- 0.47816 0.49785 Eigenvectors required to have negative eigenvalues: R4 R11 D43 D39 R14 1 -0.59144 -0.58726 -0.16533 0.16438 0.16403 D2 D20 D1 D23 R3 1 0.15311 -0.15202 0.13931 -0.13849 0.12793 RFO step: Lambda0=1.941875239D-04 Lambda=-1.00799754D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01661498 RMS(Int)= 0.00004417 Iteration 2 RMS(Cart)= 0.00004285 RMS(Int)= 0.00002454 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02497 -0.00068 0.00000 -0.00117 -0.00117 2.02380 R2 2.03055 -0.00025 0.00000 -0.00055 -0.00055 2.03001 R3 2.59952 -0.00767 0.00000 -0.00523 -0.00524 2.59428 R4 4.26298 -0.00301 0.00000 -0.05510 -0.05510 4.20788 R5 2.03032 0.00010 0.00000 0.00022 0.00022 2.03054 R6 2.62188 0.00771 0.00000 0.00599 0.00598 2.62786 R7 2.03051 0.00001 0.00000 0.00005 0.00005 2.03056 R8 2.59939 -0.00734 0.00000 -0.00463 -0.00464 2.59475 R9 2.02488 -0.00066 0.00000 -0.00112 -0.00112 2.02377 R10 2.03039 -0.00015 0.00000 -0.00027 -0.00027 2.03012 R11 4.24056 -0.00227 0.00000 -0.06529 -0.06528 4.17528 R12 2.02979 -0.00020 0.00000 -0.00029 -0.00029 2.02950 R13 2.02487 -0.00052 0.00000 -0.00119 -0.00119 2.02368 R14 2.61306 -0.00897 0.00000 -0.00650 -0.00649 2.60658 R15 2.02495 -0.00054 0.00000 -0.00127 -0.00127 2.02368 R16 2.02996 -0.00029 0.00000 -0.00054 -0.00054 2.02942 A1 2.00437 0.00003 0.00000 -0.00031 -0.00034 2.00403 A2 2.10814 0.00052 0.00000 0.00160 0.00158 2.10972 A3 1.51445 -0.00193 0.00000 -0.01226 -0.01227 1.50218 A4 2.08845 0.00027 0.00000 0.00351 0.00349 2.09194 A5 1.81064 0.00030 0.00000 -0.00065 -0.00064 1.81001 A6 1.76086 -0.00031 0.00000 0.00088 0.00087 1.76173 A7 2.06765 0.00060 0.00000 0.00432 0.00431 2.07196 A8 2.12456 -0.00020 0.00000 -0.00281 -0.00283 2.12173 A9 2.07042 -0.00048 0.00000 -0.00310 -0.00310 2.06731 A10 2.07096 -0.00053 0.00000 -0.00299 -0.00301 2.06796 A11 2.12478 -0.00032 0.00000 -0.00454 -0.00458 2.12020 A12 2.06707 0.00076 0.00000 0.00512 0.00509 2.07217 A13 2.10814 0.00047 0.00000 -0.00006 -0.00006 2.10808 A14 2.08690 0.00036 0.00000 0.00389 0.00388 2.09079 A15 1.76585 -0.00046 0.00000 0.00271 0.00271 1.76856 A16 2.00452 -0.00004 0.00000 -0.00139 -0.00141 2.00311 A17 1.51446 -0.00174 0.00000 -0.00728 -0.00729 1.50717 A18 1.80880 0.00032 0.00000 -0.00202 -0.00203 1.80676 A19 1.60571 -0.00154 0.00000 -0.01001 -0.01002 1.59568 A20 1.61324 -0.00146 0.00000 -0.00756 -0.00757 1.60567 A21 1.90093 0.00106 0.00000 0.00487 0.00491 1.90584 A22 2.01289 -0.00020 0.00000 0.00024 0.00017 2.01306 A23 2.08216 0.00056 0.00000 0.00310 0.00309 2.08526 A24 2.08848 0.00046 0.00000 0.00225 0.00224 2.09073 A25 1.89764 0.00127 0.00000 0.00256 0.00259 1.90023 A26 1.61541 -0.00169 0.00000 -0.01219 -0.01220 1.60321 A27 1.60640 -0.00169 0.00000 -0.01089 -0.01088 1.59552 A28 2.08809 0.00052 0.00000 0.00363 0.00359 2.09168 A29 2.08291 0.00057 0.00000 0.00395 0.00390 2.08681 A30 2.01282 -0.00018 0.00000 0.00172 0.00158 2.01440 D1 -2.77983 -0.00179 0.00000 -0.01845 -0.01846 -2.79829 D2 0.58130 -0.00134 0.00000 -0.00974 -0.00974 0.57156 D3 -0.08452 0.00031 0.00000 -0.00619 -0.00619 -0.09071 D4 -3.00658 0.00075 0.00000 0.00251 0.00253 -3.00405 D5 1.88467 0.00057 0.00000 -0.00480 -0.00480 1.87987 D6 -1.03739 0.00102 0.00000 0.00390 0.00392 -1.03347 D7 -1.22009 -0.00022 0.00000 -0.00095 -0.00094 -1.22103 D8 2.92445 -0.00040 0.00000 -0.00034 -0.00031 2.92414 D9 0.90909 0.00000 0.00000 -0.00060 -0.00063 0.90845 D10 3.05953 0.00020 0.00000 0.00238 0.00238 3.06192 D11 0.92088 0.00003 0.00000 0.00299 0.00302 0.92390 D12 -1.09448 0.00043 0.00000 0.00273 0.00269 -1.09179 D13 0.88731 -0.00008 0.00000 -0.00161 -0.00159 0.88573 D14 -1.25134 -0.00025 0.00000 -0.00100 -0.00095 -1.25229 D15 3.01649 0.00015 0.00000 -0.00126 -0.00128 3.01521 D16 2.92351 -0.00039 0.00000 -0.00934 -0.00931 2.91420 D17 0.00085 -0.00003 0.00000 0.00283 0.00282 0.00368 D18 0.00179 -0.00008 0.00000 -0.00153 -0.00151 0.00027 D19 -2.92088 0.00028 0.00000 0.01065 0.01062 -2.91025 D20 -0.58102 0.00114 0.00000 0.00250 0.00248 -0.57854 D21 3.01038 -0.00085 0.00000 -0.00336 -0.00337 3.00702 D22 1.04069 -0.00109 0.00000 -0.00451 -0.00453 1.03616 D23 2.77903 0.00166 0.00000 0.01562 0.01563 2.79466 D24 0.08725 -0.00034 0.00000 0.00977 0.00978 0.09703 D25 -1.88244 -0.00058 0.00000 0.00861 0.00862 -1.87382 D26 -3.01334 -0.00014 0.00000 -0.00457 -0.00454 -3.01788 D27 1.25460 0.00025 0.00000 -0.00373 -0.00375 1.25085 D28 -0.88443 0.00009 0.00000 -0.00422 -0.00422 -0.88865 D29 -0.90568 -0.00003 0.00000 -0.00592 -0.00590 -0.91158 D30 -2.92093 0.00036 0.00000 -0.00508 -0.00511 -2.92604 D31 1.22323 0.00020 0.00000 -0.00557 -0.00558 1.21765 D32 1.09795 -0.00047 0.00000 -0.00921 -0.00918 1.08877 D33 -0.91730 -0.00008 0.00000 -0.00837 -0.00839 -0.92569 D34 -3.05633 -0.00024 0.00000 -0.00886 -0.00885 -3.06518 D35 -0.00200 0.00003 0.00000 0.00302 0.00303 0.00103 D36 1.81845 -0.00098 0.00000 -0.00873 -0.00873 1.80971 D37 -1.80866 0.00102 0.00000 0.01298 0.01299 -1.79566 D38 1.80560 -0.00091 0.00000 -0.00472 -0.00472 1.80089 D39 -2.65714 -0.00192 0.00000 -0.01648 -0.01648 -2.67362 D40 -0.00105 0.00008 0.00000 0.00524 0.00524 0.00419 D41 -1.82213 0.00091 0.00000 0.00809 0.00810 -1.81404 D42 -0.00169 -0.00010 0.00000 -0.00366 -0.00367 -0.00536 D43 2.65439 0.00190 0.00000 0.01805 0.01806 2.67245 Item Value Threshold Converged? Maximum Force 0.008971 0.000450 NO RMS Force 0.001890 0.000300 NO Maximum Displacement 0.053949 0.001800 NO RMS Displacement 0.016619 0.001200 NO Predicted change in Energy=-4.110866D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410136 1.422115 0.506698 2 1 0 0.108735 1.044951 1.462645 3 1 0 0.328172 2.487480 0.395969 4 6 0 1.282415 0.717702 -0.285521 5 1 0 1.808648 1.238801 -1.064054 6 6 0 1.302997 -0.672749 -0.288006 7 1 0 1.844423 -1.175872 -1.067961 8 6 0 0.448095 -1.403883 0.499361 9 1 0 0.138594 -1.039395 1.457614 10 1 0 0.399744 -2.471157 0.386677 11 6 0 -1.517455 -0.716862 -0.239795 12 1 0 -2.027820 -1.256458 0.535938 13 1 0 -1.397106 -1.245845 -1.163100 14 6 0 -1.545649 0.662190 -0.238743 15 1 0 -1.442190 1.198041 -1.160127 16 1 0 -2.073915 1.180797 0.539262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070949 0.000000 3 H 1.074235 1.807440 0.000000 4 C 1.372836 2.130892 2.122998 0.000000 5 H 2.111090 3.051473 2.425423 1.074513 0.000000 6 C 2.411889 2.727917 3.377151 1.390605 2.124136 7 H 3.359504 3.787959 4.226376 2.124544 2.414941 8 C 2.826263 2.653275 3.894583 2.411069 3.358444 9 H 2.652736 2.084565 3.688072 2.726579 3.786564 10 H 3.895136 3.688551 4.959162 3.376356 4.225330 11 C 2.974573 2.940541 3.752112 3.146321 3.945502 12 H 3.622049 3.274162 4.425761 3.940781 4.848173 13 H 3.629375 3.796030 4.398295 3.435912 4.057109 14 C 2.226717 2.403792 2.691793 2.828995 3.502132 15 H 2.501925 3.050859 2.686684 2.901574 3.252513 16 H 2.495957 2.373826 2.738243 3.487072 4.200985 6 7 8 9 10 6 C 0.000000 7 H 1.074526 0.000000 8 C 1.373085 2.111450 0.000000 9 H 2.130130 3.050739 1.070931 0.000000 10 H 2.122578 2.425043 1.074295 1.806945 0.000000 11 C 2.821209 3.492675 2.209466 2.393267 2.673139 12 H 3.480509 4.192047 2.480570 2.364309 2.718611 13 H 2.895649 3.243680 2.488678 3.044527 2.670556 14 C 3.146311 3.944447 2.964536 2.934228 3.740798 15 H 3.434604 4.055341 3.618991 3.789139 4.387294 16 H 3.939992 4.846692 3.611468 3.266163 4.413507 11 12 13 14 15 11 C 0.000000 12 H 1.073963 0.000000 13 H 1.070887 1.812359 0.000000 14 C 1.379340 2.124577 2.125347 0.000000 15 H 2.125919 3.040422 2.444304 1.070883 0.000000 16 H 2.125486 2.437693 3.040510 1.073923 1.813091 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.460025 1.409244 0.498501 2 1 0 0.153327 1.044704 1.457656 3 1 0 0.411734 2.476385 0.385110 4 6 0 1.303510 0.674787 -0.297605 5 1 0 1.840813 1.176418 -1.081346 6 6 0 1.279159 -0.715604 -0.296012 7 1 0 1.798560 -1.238151 -1.078172 8 6 0 0.406646 -1.416515 0.499480 9 1 0 0.115821 -1.039524 1.458745 10 1 0 0.323062 -2.481982 0.390374 11 6 0 -1.540838 -0.668415 -0.228112 12 1 0 -2.062898 -1.189054 0.552776 13 1 0 -1.444127 -1.203604 -1.150619 14 6 0 -1.524473 0.710825 -0.231051 15 1 0 -1.410241 1.240462 -1.154753 16 1 0 -2.030233 1.248417 0.549021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4330843 3.6102640 2.3515096 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2905784892 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\guessTS1_UNFROZ1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000241 0.003257 0.002225 Ang= 0.45 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. 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. SCF Done: E(RHF) = -231.603117238 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0019 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 0.000740743 -0.001828204 -0.002559063 2 1 -0.000287022 0.000098281 -0.000324837 3 1 -0.000239329 -0.000057848 0.000072878 4 6 -0.001569425 0.004648064 0.001967940 5 1 0.000084213 -0.000184737 -0.000051747 6 6 -0.001460766 -0.004519180 0.001716244 7 1 0.000066368 0.000253317 -0.000046352 8 6 0.001412103 0.001461406 -0.001948306 9 1 -0.000226815 -0.000149117 -0.000213038 10 1 -0.000294380 0.000031842 0.000077797 11 6 -0.000336339 0.003625908 0.000211055 12 1 0.000479613 -0.000360641 -0.000073970 13 1 0.000220514 -0.000288424 0.000310706 14 6 0.000528161 -0.003437810 0.000500079 15 1 0.000280701 0.000329965 0.000412276 16 1 0.000601662 0.000377178 -0.000051663 ------------------------------------------------------------------- Cartesian Forces: Max 0.004648064 RMS 0.001439835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002903841 RMS 0.000656845 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07851 0.00850 0.01546 0.01982 0.02342 Eigenvalues --- 0.02603 0.02687 0.03888 0.04790 0.04935 Eigenvalues --- 0.05099 0.05364 0.06255 0.06868 0.07522 Eigenvalues --- 0.07721 0.07834 0.08292 0.08512 0.08853 Eigenvalues --- 0.08978 0.10048 0.11194 0.15503 0.15692 Eigenvalues --- 0.19838 0.20280 0.20868 0.36642 0.36657 Eigenvalues --- 0.36660 0.36673 0.36678 0.36678 0.36904 Eigenvalues --- 0.36936 0.36995 0.37020 0.41696 0.43645 Eigenvalues --- 0.45863 0.48501 Eigenvectors required to have negative eigenvalues: R4 R11 D43 D39 D2 1 -0.58617 -0.56150 -0.18215 0.17951 0.16716 R14 D20 D1 D23 R3 1 0.16032 -0.15905 0.15853 -0.15516 0.12449 RFO step: Lambda0=6.776817838D-06 Lambda=-1.62135367D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00626532 RMS(Int)= 0.00002055 Iteration 2 RMS(Cart)= 0.00002256 RMS(Int)= 0.00000883 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02380 -0.00024 0.00000 -0.00071 -0.00071 2.02309 R2 2.03001 -0.00005 0.00000 -0.00013 -0.00013 2.02988 R3 2.59428 -0.00290 0.00000 -0.00495 -0.00495 2.58934 R4 4.20788 -0.00144 0.00000 -0.02766 -0.02766 4.18022 R5 2.03054 -0.00001 0.00000 -0.00001 -0.00001 2.03052 R6 2.62786 0.00282 0.00000 0.00542 0.00543 2.63329 R7 2.03056 -0.00005 0.00000 -0.00022 -0.00022 2.03034 R8 2.59475 -0.00258 0.00000 -0.00456 -0.00456 2.59019 R9 2.02377 -0.00018 0.00000 -0.00051 -0.00051 2.02326 R10 2.03012 -0.00003 0.00000 -0.00008 -0.00008 2.03004 R11 4.17528 -0.00058 0.00000 -0.00589 -0.00589 4.16939 R12 2.02950 -0.00010 0.00000 -0.00033 -0.00033 2.02917 R13 2.02368 -0.00010 0.00000 -0.00037 -0.00037 2.02332 R14 2.60658 -0.00288 0.00000 -0.00535 -0.00536 2.60122 R15 2.02368 -0.00016 0.00000 -0.00052 -0.00052 2.02315 R16 2.02942 -0.00015 0.00000 -0.00047 -0.00047 2.02895 A1 2.00403 -0.00003 0.00000 -0.00164 -0.00165 2.00237 A2 2.10972 0.00008 0.00000 -0.00065 -0.00064 2.10908 A3 1.50218 -0.00062 0.00000 -0.00424 -0.00423 1.49795 A4 2.09194 0.00003 0.00000 0.00156 0.00156 2.09350 A5 1.81001 -0.00006 0.00000 -0.00276 -0.00278 1.80723 A6 1.76173 0.00045 0.00000 0.00780 0.00780 1.76953 A7 2.07196 0.00033 0.00000 0.00160 0.00159 2.07355 A8 2.12173 -0.00026 0.00000 -0.00081 -0.00082 2.12091 A9 2.06731 -0.00012 0.00000 -0.00232 -0.00233 2.06498 A10 2.06796 -0.00022 0.00000 -0.00323 -0.00323 2.06473 A11 2.12020 -0.00021 0.00000 -0.00035 -0.00037 2.11982 A12 2.07217 0.00039 0.00000 0.00223 0.00223 2.07439 A13 2.10808 0.00007 0.00000 -0.00039 -0.00039 2.10769 A14 2.09079 0.00010 0.00000 0.00342 0.00343 2.09421 A15 1.76856 0.00025 0.00000 0.00238 0.00237 1.77093 A16 2.00311 -0.00008 0.00000 -0.00190 -0.00191 2.00120 A17 1.50717 -0.00050 0.00000 -0.00493 -0.00492 1.50225 A18 1.80676 0.00000 0.00000 -0.00099 -0.00100 1.80577 A19 1.59568 -0.00039 0.00000 -0.00596 -0.00596 1.58973 A20 1.60567 -0.00021 0.00000 -0.00360 -0.00359 1.60208 A21 1.90584 0.00016 0.00000 -0.00033 -0.00033 1.90551 A22 2.01306 -0.00023 0.00000 -0.00186 -0.00189 2.01117 A23 2.08526 0.00026 0.00000 0.00416 0.00415 2.08941 A24 2.09073 0.00014 0.00000 0.00190 0.00188 2.09261 A25 1.90023 0.00046 0.00000 0.00391 0.00391 1.90414 A26 1.60321 -0.00044 0.00000 -0.00572 -0.00572 1.59749 A27 1.59552 -0.00051 0.00000 -0.00664 -0.00663 1.58889 A28 2.09168 0.00018 0.00000 0.00218 0.00217 2.09386 A29 2.08681 0.00023 0.00000 0.00309 0.00310 2.08991 A30 2.01440 -0.00023 0.00000 -0.00190 -0.00193 2.01247 D1 -2.79829 -0.00017 0.00000 -0.00285 -0.00285 -2.80114 D2 0.57156 0.00011 0.00000 0.00520 0.00520 0.57676 D3 -0.09071 0.00001 0.00000 -0.00519 -0.00520 -0.09591 D4 -3.00405 0.00030 0.00000 0.00286 0.00286 -3.00119 D5 1.87987 0.00027 0.00000 -0.00241 -0.00241 1.87747 D6 -1.03347 0.00055 0.00000 0.00564 0.00565 -1.02782 D7 -1.22103 -0.00007 0.00000 -0.00431 -0.00431 -1.22534 D8 2.92414 -0.00019 0.00000 -0.00525 -0.00523 2.91891 D9 0.90845 0.00008 0.00000 -0.00279 -0.00279 0.90566 D10 3.06192 0.00012 0.00000 -0.00152 -0.00153 3.06039 D11 0.92390 -0.00001 0.00000 -0.00245 -0.00244 0.92145 D12 -1.09179 0.00027 0.00000 0.00001 -0.00001 -1.09180 D13 0.88573 -0.00009 0.00000 -0.00548 -0.00549 0.88024 D14 -1.25229 -0.00021 0.00000 -0.00642 -0.00641 -1.25870 D15 3.01521 0.00007 0.00000 -0.00396 -0.00397 3.01123 D16 2.91420 -0.00026 0.00000 -0.00841 -0.00840 2.90580 D17 0.00368 -0.00009 0.00000 -0.00196 -0.00196 0.00172 D18 0.00027 -0.00004 0.00000 -0.00088 -0.00087 -0.00060 D19 -2.91025 0.00014 0.00000 0.00557 0.00556 -2.90469 D20 -0.57854 -0.00013 0.00000 -0.00235 -0.00235 -0.58089 D21 3.00702 -0.00034 0.00000 -0.00482 -0.00481 3.00220 D22 1.03616 -0.00056 0.00000 -0.00685 -0.00684 1.02932 D23 2.79466 0.00012 0.00000 0.00482 0.00482 2.79949 D24 0.09703 -0.00009 0.00000 0.00235 0.00236 0.09940 D25 -1.87382 -0.00031 0.00000 0.00032 0.00033 -1.87349 D26 -3.01788 -0.00005 0.00000 -0.00067 -0.00066 -3.01854 D27 1.25085 0.00021 0.00000 0.00165 0.00165 1.25250 D28 -0.88865 0.00011 0.00000 0.00123 0.00124 -0.88740 D29 -0.91158 -0.00007 0.00000 -0.00192 -0.00192 -0.91351 D30 -2.92604 0.00019 0.00000 0.00040 0.00039 -2.92565 D31 1.21765 0.00009 0.00000 -0.00002 -0.00002 1.21763 D32 1.08877 -0.00027 0.00000 -0.00508 -0.00507 1.08370 D33 -0.92569 0.00000 0.00000 -0.00276 -0.00276 -0.92845 D34 -3.06518 -0.00010 0.00000 -0.00318 -0.00317 -3.06835 D35 0.00103 0.00005 0.00000 0.00279 0.00279 0.00383 D36 1.80971 -0.00010 0.00000 -0.00068 -0.00068 1.80904 D37 -1.79566 0.00027 0.00000 0.00698 0.00699 -1.78867 D38 1.80089 -0.00020 0.00000 -0.00284 -0.00284 1.79805 D39 -2.67362 -0.00035 0.00000 -0.00630 -0.00631 -2.67993 D40 0.00419 0.00002 0.00000 0.00136 0.00136 0.00555 D41 -1.81404 0.00014 0.00000 0.00657 0.00658 -1.80745 D42 -0.00536 -0.00001 0.00000 0.00311 0.00311 -0.00224 D43 2.67245 0.00036 0.00000 0.01077 0.01078 2.68323 Item Value Threshold Converged? Maximum Force 0.002904 0.000450 NO RMS Force 0.000657 0.000300 NO Maximum Displacement 0.024237 0.001800 NO RMS Displacement 0.006270 0.001200 NO Predicted change in Energy=-7.783455D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403405 1.419948 0.500348 2 1 0 0.099850 1.044306 1.455795 3 1 0 0.317125 2.484742 0.388100 4 6 0 1.281207 0.718359 -0.283702 5 1 0 1.807347 1.237234 -1.063771 6 6 0 1.303713 -0.674936 -0.284870 7 1 0 1.845864 -1.174960 -1.066153 8 6 0 0.446822 -1.404822 0.497272 9 1 0 0.133721 -1.040327 1.454053 10 1 0 0.394448 -2.471914 0.385083 11 6 0 -1.515060 -0.714025 -0.238793 12 1 0 -2.020477 -1.257990 0.536888 13 1 0 -1.392661 -1.242835 -1.161702 14 6 0 -1.540507 0.662238 -0.234752 15 1 0 -1.435884 1.201767 -1.153534 16 1 0 -2.061089 1.183068 0.546594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070575 0.000000 3 H 1.074165 1.806111 0.000000 4 C 1.370219 2.127838 2.121528 0.000000 5 H 2.109717 3.049751 2.425895 1.074506 0.000000 6 C 2.411568 2.726718 3.377840 1.393477 2.125260 7 H 3.356809 3.786018 4.224371 2.125023 2.412503 8 C 2.825105 2.652807 3.893256 2.411227 3.356835 9 H 2.652402 2.084909 3.687276 2.725710 3.785201 10 H 3.893579 3.687413 4.957260 3.378085 4.225309 11 C 2.963221 2.927677 3.739253 3.142110 3.940354 12 H 3.612187 3.262015 4.415265 3.934519 4.841538 13 H 3.616446 3.782842 4.384072 3.430268 4.049739 14 C 2.212078 2.386356 2.675867 2.822697 3.496573 15 H 2.483126 3.031809 2.663776 2.893593 3.244667 16 H 2.476283 2.348522 2.715764 3.475096 4.190585 6 7 8 9 10 6 C 0.000000 7 H 1.074410 0.000000 8 C 1.370671 2.110557 0.000000 9 H 2.127497 3.049754 1.070663 0.000000 10 H 2.122435 2.427918 1.074251 1.805579 0.000000 11 C 2.819421 3.491819 2.206349 2.385514 2.669384 12 H 3.473539 4.186314 2.471982 2.351412 2.707123 13 H 2.891674 3.240645 2.482364 3.035297 2.664007 14 C 3.143268 3.941324 2.959404 2.924693 3.735124 15 H 3.432489 4.052942 3.614422 3.780232 4.383307 16 H 3.932607 4.839993 3.604057 3.253330 4.406205 11 12 13 14 15 11 C 0.000000 12 H 1.073789 0.000000 13 H 1.070693 1.810964 0.000000 14 C 1.376505 2.124400 2.123770 0.000000 15 H 2.124448 3.041328 2.444998 1.070606 0.000000 16 H 2.124604 2.441416 3.041395 1.073672 1.811536 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437846 1.411395 0.494759 2 1 0 0.130668 1.044118 1.452298 3 1 0 0.374590 2.477652 0.381075 4 6 0 1.296133 0.689283 -0.292259 5 1 0 1.829850 1.195120 -1.075737 6 6 0 1.287820 -0.704169 -0.291113 7 1 0 1.815012 -1.217336 -1.074110 8 6 0 0.418781 -1.413646 0.496385 9 1 0 0.118430 -1.040754 1.454017 10 1 0 0.342286 -2.479500 0.386302 11 6 0 -1.530873 -0.680827 -0.231489 12 1 0 -2.044449 -1.212213 0.547544 13 1 0 -1.424645 -1.213720 -1.154053 14 6 0 -1.525864 0.695668 -0.229718 15 1 0 -1.413767 1.231250 -1.149926 16 1 0 -2.031031 1.229159 0.553202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4426033 3.6290632 2.3576317 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6025740976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\guessTS1_UNFROZ1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000511 0.001117 -0.005092 Ang= -0.60 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. 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. SCF Done: E(RHF) = -231.603200248 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0018 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 -0.000035720 -0.000495792 -0.000352495 2 1 0.000119110 0.000108318 0.000210800 3 1 -0.000130851 0.000043795 0.000006983 4 6 -0.000113981 0.000969536 0.000068139 5 1 0.000232294 -0.000099669 0.000082715 6 6 -0.000397987 -0.001004681 0.000058995 7 1 0.000245027 0.000009207 0.000083200 8 6 0.000320279 0.000456480 -0.000263287 9 1 0.000004599 -0.000084936 0.000161421 10 1 -0.000060730 0.000008152 -0.000106367 11 6 -0.000089124 0.000629357 0.000064245 12 1 0.000019360 -0.000066100 -0.000051540 13 1 -0.000129412 -0.000146451 -0.000008610 14 6 0.000414827 -0.000554147 0.000209452 15 1 -0.000274660 0.000111477 -0.000039739 16 1 -0.000123030 0.000115453 -0.000123913 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004681 RMS 0.000298127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000571014 RMS 0.000126299 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07722 0.00847 0.01541 0.01902 0.02342 Eigenvalues --- 0.02677 0.02833 0.03880 0.04874 0.04912 Eigenvalues --- 0.05085 0.05353 0.06420 0.06864 0.07477 Eigenvalues --- 0.07635 0.07903 0.08317 0.08464 0.08879 Eigenvalues --- 0.09209 0.10081 0.11172 0.15483 0.15630 Eigenvalues --- 0.19849 0.20290 0.20791 0.36644 0.36658 Eigenvalues --- 0.36660 0.36674 0.36678 0.36678 0.36918 Eigenvalues --- 0.36943 0.36999 0.37021 0.41295 0.43667 Eigenvalues --- 0.45478 0.48406 Eigenvectors required to have negative eigenvalues: R4 R11 D43 D39 D2 1 -0.57690 -0.55469 -0.19297 0.18674 0.17116 D1 D23 D20 R14 R3 1 0.16825 -0.16548 -0.16232 0.15494 0.12078 RFO step: Lambda0=3.304835663D-08 Lambda=-9.20123483D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00181923 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02309 0.00012 0.00000 0.00035 0.00035 2.02344 R2 2.02988 0.00005 0.00000 0.00016 0.00016 2.03004 R3 2.58934 -0.00015 0.00000 -0.00011 -0.00011 2.58923 R4 4.18022 0.00002 0.00000 -0.00232 -0.00232 4.17790 R5 2.03052 0.00001 0.00000 0.00003 0.00003 2.03055 R6 2.63329 0.00057 0.00000 0.00127 0.00127 2.63456 R7 2.03034 0.00006 0.00000 0.00016 0.00016 2.03050 R8 2.59019 -0.00041 0.00000 -0.00090 -0.00090 2.58929 R9 2.02326 0.00011 0.00000 0.00033 0.00033 2.02359 R10 2.03004 0.00001 0.00000 0.00001 0.00001 2.03005 R11 4.16939 0.00012 0.00000 0.00373 0.00373 4.17313 R12 2.02917 -0.00001 0.00000 -0.00004 -0.00004 2.02913 R13 2.02332 0.00006 0.00000 0.00018 0.00018 2.02350 R14 2.60122 -0.00037 0.00000 -0.00094 -0.00095 2.60027 R15 2.02315 0.00006 0.00000 0.00020 0.00020 2.02335 R16 2.02895 0.00003 0.00000 0.00008 0.00008 2.02903 A1 2.00237 -0.00004 0.00000 -0.00098 -0.00098 2.00139 A2 2.10908 0.00001 0.00000 -0.00004 -0.00004 2.10904 A3 1.49795 -0.00005 0.00000 0.00049 0.00049 1.49844 A4 2.09350 -0.00002 0.00000 0.00012 0.00012 2.09361 A5 1.80723 -0.00012 0.00000 -0.00127 -0.00127 1.80596 A6 1.76953 0.00028 0.00000 0.00272 0.00272 1.77226 A7 2.07355 0.00026 0.00000 0.00134 0.00134 2.07490 A8 2.12091 -0.00018 0.00000 -0.00035 -0.00035 2.12056 A9 2.06498 -0.00008 0.00000 -0.00090 -0.00090 2.06409 A10 2.06473 -0.00002 0.00000 -0.00040 -0.00040 2.06433 A11 2.11982 -0.00014 0.00000 -0.00013 -0.00013 2.11970 A12 2.07439 0.00016 0.00000 0.00090 0.00090 2.07529 A13 2.10769 0.00007 0.00000 0.00062 0.00062 2.10831 A14 2.09421 -0.00010 0.00000 -0.00010 -0.00010 2.09411 A15 1.77093 0.00027 0.00000 0.00107 0.00107 1.77200 A16 2.00120 0.00000 0.00000 -0.00023 -0.00023 2.00097 A17 1.50225 -0.00014 0.00000 -0.00125 -0.00125 1.50100 A18 1.80577 -0.00007 0.00000 -0.00057 -0.00057 1.80520 A19 1.58973 -0.00004 0.00000 -0.00143 -0.00143 1.58830 A20 1.60208 0.00003 0.00000 -0.00005 -0.00005 1.60203 A21 1.90551 0.00001 0.00000 -0.00055 -0.00055 1.90496 A22 2.01117 -0.00008 0.00000 -0.00069 -0.00069 2.01048 A23 2.08941 0.00002 0.00000 0.00064 0.00064 2.09005 A24 2.09261 0.00005 0.00000 0.00088 0.00088 2.09349 A25 1.90414 -0.00004 0.00000 0.00059 0.00059 1.90473 A26 1.59749 0.00012 0.00000 0.00096 0.00096 1.59845 A27 1.58889 0.00003 0.00000 -0.00012 -0.00012 1.58877 A28 2.09386 0.00003 0.00000 0.00047 0.00047 2.09433 A29 2.08991 0.00002 0.00000 0.00024 0.00024 2.09015 A30 2.01247 -0.00010 0.00000 -0.00145 -0.00145 2.01102 D1 -2.80114 0.00020 0.00000 0.00417 0.00417 -2.79697 D2 0.57676 0.00022 0.00000 0.00381 0.00381 0.58057 D3 -0.09591 0.00005 0.00000 0.00153 0.00153 -0.09438 D4 -3.00119 0.00007 0.00000 0.00117 0.00117 -3.00002 D5 1.87747 0.00009 0.00000 0.00195 0.00195 1.87942 D6 -1.02782 0.00011 0.00000 0.00159 0.00159 -1.02623 D7 -1.22534 0.00000 0.00000 -0.00210 -0.00210 -1.22744 D8 2.91891 -0.00007 0.00000 -0.00317 -0.00318 2.91574 D9 0.90566 0.00003 0.00000 -0.00175 -0.00175 0.90391 D10 3.06039 0.00006 0.00000 -0.00116 -0.00117 3.05923 D11 0.92145 -0.00001 0.00000 -0.00224 -0.00224 0.91921 D12 -1.09180 0.00009 0.00000 -0.00081 -0.00081 -1.09261 D13 0.88024 0.00001 0.00000 -0.00195 -0.00195 0.87828 D14 -1.25870 -0.00006 0.00000 -0.00303 -0.00303 -1.26173 D15 3.01123 0.00004 0.00000 -0.00160 -0.00160 3.00963 D16 2.90580 0.00003 0.00000 0.00101 0.00101 2.90681 D17 0.00172 -0.00002 0.00000 -0.00087 -0.00087 0.00084 D18 -0.00060 0.00000 0.00000 0.00036 0.00036 -0.00024 D19 -2.90469 -0.00004 0.00000 -0.00153 -0.00153 -2.90621 D20 -0.58089 -0.00014 0.00000 -0.00068 -0.00067 -0.58157 D21 3.00220 -0.00006 0.00000 -0.00136 -0.00136 3.00084 D22 1.02932 -0.00012 0.00000 -0.00137 -0.00137 1.02795 D23 2.79949 -0.00016 0.00000 -0.00240 -0.00240 2.79709 D24 0.09940 -0.00009 0.00000 -0.00309 -0.00309 0.09631 D25 -1.87349 -0.00014 0.00000 -0.00309 -0.00309 -1.87658 D26 -3.01854 -0.00005 0.00000 -0.00011 -0.00011 -3.01866 D27 1.25250 0.00003 0.00000 0.00064 0.00064 1.25314 D28 -0.88740 -0.00005 0.00000 -0.00015 -0.00015 -0.88755 D29 -0.91351 0.00000 0.00000 0.00032 0.00032 -0.91319 D30 -2.92565 0.00008 0.00000 0.00107 0.00107 -2.92458 D31 1.21763 0.00001 0.00000 0.00028 0.00028 1.21791 D32 1.08370 -0.00003 0.00000 -0.00023 -0.00023 1.08347 D33 -0.92845 0.00005 0.00000 0.00053 0.00053 -0.92792 D34 -3.06835 -0.00003 0.00000 -0.00027 -0.00026 -3.06862 D35 0.00383 -0.00001 0.00000 0.00114 0.00114 0.00496 D36 1.80904 0.00014 0.00000 0.00297 0.00297 1.81200 D37 -1.78867 -0.00003 0.00000 0.00078 0.00078 -1.78790 D38 1.79805 -0.00004 0.00000 -0.00070 -0.00070 1.79735 D39 -2.67993 0.00010 0.00000 0.00113 0.00113 -2.67880 D40 0.00555 -0.00006 0.00000 -0.00106 -0.00106 0.00449 D41 -1.80745 -0.00008 0.00000 0.00113 0.00113 -1.80632 D42 -0.00224 0.00006 0.00000 0.00297 0.00297 0.00072 D43 2.68323 -0.00010 0.00000 0.00078 0.00078 2.68401 Item Value Threshold Converged? Maximum Force 0.000571 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.007275 0.001800 NO RMS Displacement 0.001819 0.001200 NO Predicted change in Energy=-4.584384D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.402561 1.419532 0.498647 2 1 0 0.099850 1.045324 1.455130 3 1 0 0.315205 2.484235 0.385573 4 6 0 1.282217 0.718344 -0.283581 5 1 0 1.810666 1.236299 -1.062718 6 6 0 1.304943 -0.675619 -0.284403 7 1 0 1.849714 -1.175375 -1.064154 8 6 0 0.447467 -1.405052 0.496685 9 1 0 0.133284 -1.041040 1.453488 10 1 0 0.394450 -2.472048 0.383819 11 6 0 -1.516421 -0.713254 -0.239013 12 1 0 -2.020220 -1.258225 0.536984 13 1 0 -1.394560 -1.242181 -1.162038 14 6 0 -1.541235 0.662517 -0.233772 15 1 0 -1.439395 1.203237 -1.152287 16 1 0 -2.060703 1.183162 0.548499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070759 0.000000 3 H 1.074249 1.805767 0.000000 4 C 1.370161 2.127915 2.121615 0.000000 5 H 2.110497 3.050069 2.427199 1.074519 0.000000 6 C 2.411870 2.727612 3.378332 1.394148 2.125315 7 H 3.357103 3.786861 4.224828 2.125445 2.411991 8 C 2.824941 2.654015 3.893121 2.411313 3.356603 9 H 2.653044 2.086633 3.687967 2.726332 3.785654 10 H 3.893282 3.688685 4.956917 3.378188 4.224923 11 C 2.962332 2.928319 3.737499 3.143856 3.943192 12 H 3.611332 3.262518 4.413971 3.935256 4.843283 13 H 3.615554 3.783584 4.382302 3.432270 4.052925 14 C 2.210848 2.385810 2.673690 2.824443 3.500232 15 H 2.482975 3.031968 2.661689 2.897747 3.251463 16 H 2.475080 2.347119 2.713720 3.476137 4.193608 6 7 8 9 10 6 C 0.000000 7 H 1.074497 0.000000 8 C 1.370195 2.110750 0.000000 9 H 2.127577 3.050032 1.070835 0.000000 10 H 2.121951 2.428123 1.074258 1.805598 0.000000 11 C 2.821980 3.496466 2.208323 2.386112 2.670712 12 H 3.474307 4.188901 2.472380 2.350474 2.706927 13 H 2.894573 3.246438 2.484140 3.035744 2.665109 14 C 3.145457 3.945366 2.960294 2.924545 3.735477 15 H 3.437253 4.060024 3.616977 3.781555 4.385240 16 H 3.934001 4.843006 3.604504 3.252639 4.406297 11 12 13 14 15 11 C 0.000000 12 H 1.073768 0.000000 13 H 1.070788 1.810630 0.000000 14 C 1.376005 2.124321 2.123926 0.000000 15 H 2.124368 3.041347 2.445848 1.070710 0.000000 16 H 2.124338 2.441750 3.041705 1.073716 1.810829 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431484 1.412580 0.493566 2 1 0 0.126337 1.045359 1.451981 3 1 0 0.363113 2.478540 0.379262 4 6 0 1.294587 0.694276 -0.291567 5 1 0 1.828871 1.201345 -1.073880 6 6 0 1.291795 -0.699868 -0.290362 7 1 0 1.823770 -1.210640 -1.071808 8 6 0 0.424683 -1.412352 0.495715 9 1 0 0.121577 -1.041268 1.453375 10 1 0 0.351634 -2.478361 0.384721 11 6 0 -1.529549 -0.685781 -0.232135 12 1 0 -2.039695 -1.220316 0.546968 13 1 0 -1.421595 -1.218182 -1.154893 14 6 0 -1.529158 0.690220 -0.228883 15 1 0 -1.421626 1.227658 -1.148675 16 1 0 -2.035440 1.221417 0.554937 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4443990 3.6256405 2.3556533 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5699420790 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\guessTS1_UNFROZ1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000081 0.000095 -0.001885 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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. SCF Done: E(RHF) = -231.603206484 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0018 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 0.000170271 -0.000228399 -0.000106293 2 1 0.000064785 0.000028980 0.000033029 3 1 -0.000052885 0.000011767 -0.000011371 4 6 -0.000126970 0.000446007 0.000015278 5 1 0.000077914 -0.000002358 0.000077542 6 6 -0.000225220 -0.000357477 0.000006881 7 1 0.000094462 0.000002025 0.000090525 8 6 0.000184057 0.000123262 -0.000001560 9 1 0.000002937 -0.000049647 -0.000013874 10 1 -0.000022199 -0.000010459 -0.000063108 11 6 -0.000064474 0.000229997 0.000014841 12 1 0.000018697 -0.000017316 -0.000006936 13 1 -0.000083227 -0.000039732 0.000012985 14 6 0.000185494 -0.000185982 0.000049463 15 1 -0.000131806 0.000013609 -0.000033433 16 1 -0.000091837 0.000035724 -0.000063968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446007 RMS 0.000125133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252632 RMS 0.000055740 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07641 0.01076 0.01491 0.01885 0.02346 Eigenvalues --- 0.02549 0.02688 0.03881 0.04899 0.05054 Eigenvalues --- 0.05088 0.05342 0.06196 0.06862 0.07357 Eigenvalues --- 0.07624 0.07955 0.08263 0.08326 0.08887 Eigenvalues --- 0.09072 0.10081 0.11148 0.15487 0.15555 Eigenvalues --- 0.19831 0.20146 0.20345 0.36642 0.36658 Eigenvalues --- 0.36660 0.36676 0.36677 0.36679 0.36917 Eigenvalues --- 0.36945 0.36997 0.37021 0.41001 0.43675 Eigenvalues --- 0.45093 0.48290 Eigenvectors required to have negative eigenvalues: R11 R4 D43 D39 D20 1 -0.57945 -0.55641 -0.20149 0.18180 -0.16037 D23 R14 D2 D1 R3 1 -0.15710 0.15581 0.15046 0.14880 0.12062 RFO step: Lambda0=1.548875092D-07 Lambda=-3.04921881D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00128037 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02344 0.00000 0.00000 0.00004 0.00004 2.02348 R2 2.03004 0.00002 0.00000 0.00009 0.00009 2.03012 R3 2.58923 -0.00021 0.00000 -0.00036 -0.00036 2.58887 R4 4.17790 0.00009 0.00000 -0.00152 -0.00152 4.17638 R5 2.03055 -0.00002 0.00000 -0.00008 -0.00008 2.03047 R6 2.63456 0.00025 0.00000 0.00055 0.00055 2.63510 R7 2.03050 -0.00002 0.00000 -0.00008 -0.00008 2.03042 R8 2.58929 -0.00016 0.00000 -0.00020 -0.00020 2.58910 R9 2.02359 -0.00003 0.00000 -0.00011 -0.00011 2.02348 R10 2.03005 0.00002 0.00000 0.00008 0.00008 2.03014 R11 4.17313 0.00008 0.00000 0.00191 0.00191 4.17504 R12 2.02913 0.00000 0.00000 -0.00001 -0.00001 2.02911 R13 2.02350 0.00000 0.00000 0.00001 0.00001 2.02350 R14 2.60027 -0.00014 0.00000 -0.00016 -0.00016 2.60011 R15 2.02335 0.00002 0.00000 0.00013 0.00013 2.02348 R16 2.02903 0.00002 0.00000 0.00009 0.00009 2.02912 A1 2.00139 0.00000 0.00000 -0.00034 -0.00034 2.00105 A2 2.10904 0.00000 0.00000 -0.00020 -0.00020 2.10884 A3 1.49844 -0.00002 0.00000 0.00055 0.00055 1.49899 A4 2.09361 -0.00002 0.00000 -0.00004 -0.00004 2.09357 A5 1.80596 -0.00005 0.00000 -0.00071 -0.00071 1.80525 A6 1.77226 0.00011 0.00000 0.00143 0.00143 1.77368 A7 2.07490 0.00006 0.00000 0.00039 0.00039 2.07529 A8 2.12056 -0.00008 0.00000 -0.00031 -0.00031 2.12025 A9 2.06409 0.00002 0.00000 0.00014 0.00014 2.06423 A10 2.06433 0.00000 0.00000 -0.00016 -0.00016 2.06417 A11 2.11970 -0.00001 0.00000 0.00048 0.00048 2.12018 A12 2.07529 0.00002 0.00000 0.00013 0.00013 2.07542 A13 2.10831 0.00001 0.00000 0.00036 0.00036 2.10866 A14 2.09411 -0.00002 0.00000 -0.00012 -0.00012 2.09399 A15 1.77200 0.00007 0.00000 0.00048 0.00048 1.77249 A16 2.00097 0.00001 0.00000 0.00003 0.00003 2.00100 A17 1.50100 -0.00006 0.00000 -0.00093 -0.00093 1.50006 A18 1.80520 -0.00002 0.00000 -0.00020 -0.00020 1.80499 A19 1.58830 -0.00003 0.00000 -0.00068 -0.00068 1.58762 A20 1.60203 0.00004 0.00000 0.00029 0.00029 1.60232 A21 1.90496 0.00000 0.00000 -0.00027 -0.00027 1.90469 A22 2.01048 -0.00003 0.00000 -0.00035 -0.00035 2.01013 A23 2.09005 0.00002 0.00000 0.00023 0.00023 2.09028 A24 2.09349 0.00000 0.00000 0.00038 0.00038 2.09386 A25 1.90473 -0.00002 0.00000 0.00044 0.00044 1.90517 A26 1.59845 0.00007 0.00000 0.00157 0.00157 1.60001 A27 1.58877 0.00004 0.00000 0.00045 0.00045 1.58921 A28 2.09433 0.00000 0.00000 0.00003 0.00003 2.09436 A29 2.09015 -0.00001 0.00000 -0.00027 -0.00027 2.08988 A30 2.01102 -0.00003 0.00000 -0.00089 -0.00089 2.01013 D1 -2.79697 0.00009 0.00000 0.00350 0.00350 -2.79347 D2 0.58057 0.00007 0.00000 0.00238 0.00238 0.58295 D3 -0.09438 0.00004 0.00000 0.00191 0.00191 -0.09247 D4 -3.00002 0.00002 0.00000 0.00080 0.00080 -2.99923 D5 1.87942 0.00005 0.00000 0.00203 0.00203 1.88144 D6 -1.02623 0.00003 0.00000 0.00091 0.00091 -1.02532 D7 -1.22744 0.00002 0.00000 -0.00044 -0.00044 -1.22788 D8 2.91574 -0.00001 0.00000 -0.00126 -0.00126 2.91448 D9 0.90391 0.00002 0.00000 -0.00044 -0.00044 0.90347 D10 3.05923 0.00003 0.00000 -0.00020 -0.00020 3.05903 D11 0.91921 0.00000 0.00000 -0.00102 -0.00102 0.91820 D12 -1.09261 0.00003 0.00000 -0.00020 -0.00020 -1.09281 D13 0.87828 0.00002 0.00000 -0.00048 -0.00048 0.87780 D14 -1.26173 -0.00001 0.00000 -0.00130 -0.00130 -1.26302 D15 3.00963 0.00002 0.00000 -0.00048 -0.00048 3.00915 D16 2.90681 0.00003 0.00000 0.00172 0.00172 2.90853 D17 0.00084 0.00000 0.00000 -0.00052 -0.00052 0.00032 D18 -0.00024 0.00001 0.00000 0.00058 0.00058 0.00033 D19 -2.90621 -0.00002 0.00000 -0.00167 -0.00167 -2.90788 D20 -0.58157 -0.00002 0.00000 -0.00029 -0.00029 -0.58185 D21 3.00084 -0.00002 0.00000 -0.00099 -0.00099 2.99986 D22 1.02795 -0.00004 0.00000 -0.00102 -0.00102 1.02693 D23 2.79709 -0.00005 0.00000 -0.00251 -0.00251 2.79458 D24 0.09631 -0.00005 0.00000 -0.00321 -0.00321 0.09310 D25 -1.87658 -0.00008 0.00000 -0.00324 -0.00324 -1.87982 D26 -3.01866 0.00000 0.00000 0.00110 0.00110 -3.01755 D27 1.25314 0.00003 0.00000 0.00147 0.00147 1.25461 D28 -0.88755 0.00001 0.00000 0.00100 0.00100 -0.88655 D29 -0.91319 0.00001 0.00000 0.00130 0.00130 -0.91189 D30 -2.92458 0.00003 0.00000 0.00167 0.00167 -2.92291 D31 1.21791 0.00002 0.00000 0.00120 0.00120 1.21911 D32 1.08347 0.00000 0.00000 0.00111 0.00111 1.08458 D33 -0.92792 0.00003 0.00000 0.00148 0.00148 -0.92644 D34 -3.06862 0.00001 0.00000 0.00101 0.00101 -3.06761 D35 0.00496 0.00001 0.00000 -0.00006 -0.00007 0.00490 D36 1.81200 0.00008 0.00000 0.00222 0.00222 1.81422 D37 -1.78790 -0.00002 0.00000 -0.00079 -0.00079 -1.78868 D38 1.79735 -0.00002 0.00000 -0.00098 -0.00099 1.79636 D39 -2.67880 0.00006 0.00000 0.00130 0.00130 -2.67750 D40 0.00449 -0.00004 0.00000 -0.00171 -0.00171 0.00278 D41 -1.80632 -0.00004 0.00000 -0.00044 -0.00044 -1.80676 D42 0.00072 0.00003 0.00000 0.00185 0.00185 0.00257 D43 2.68401 -0.00007 0.00000 -0.00116 -0.00116 2.68285 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.005117 0.001800 NO RMS Displacement 0.001280 0.001200 NO Predicted change in Energy=-1.447236D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.402233 1.419380 0.497644 2 1 0 0.100296 1.045888 1.454675 3 1 0 0.314312 2.484027 0.384046 4 6 0 1.282777 0.718534 -0.283558 5 1 0 1.812964 1.236512 -1.061441 6 6 0 1.305434 -0.675719 -0.284220 7 1 0 1.852422 -1.175388 -1.062412 8 6 0 0.447774 -1.405529 0.496129 9 1 0 0.132910 -1.042277 1.452933 10 1 0 0.394581 -2.472455 0.382271 11 6 0 -1.517265 -0.712891 -0.238740 12 1 0 -2.020091 -1.257844 0.537891 13 1 0 -1.396607 -1.242182 -1.161718 14 6 0 -1.541341 0.662806 -0.233396 15 1 0 -1.441807 1.203556 -1.152226 16 1 0 -2.060768 1.183436 0.548976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070781 0.000000 3 H 1.074294 1.805628 0.000000 4 C 1.369970 2.127646 2.121458 0.000000 5 H 2.110533 3.049658 2.427280 1.074477 0.000000 6 C 2.411746 2.727644 3.378298 1.394437 2.125626 7 H 3.357029 3.786785 4.224848 2.125571 2.412223 8 C 2.825276 2.654995 3.893459 2.411801 3.357104 9 H 2.654217 2.088420 3.689207 2.727279 3.786495 10 H 3.893552 3.689904 4.957132 3.378555 4.225228 11 C 2.961978 2.928730 3.736686 3.145031 3.945559 12 H 3.610651 3.262471 4.413015 3.935707 4.844790 13 H 3.615690 3.784375 4.381924 3.434337 4.056517 14 C 2.210046 2.385646 2.672364 2.825113 3.502308 15 H 2.483774 3.032964 2.661521 2.900550 3.256204 16 H 2.474809 2.347212 2.712885 3.476858 4.195481 6 7 8 9 10 6 C 0.000000 7 H 1.074453 0.000000 8 C 1.370090 2.110699 0.000000 9 H 2.127646 3.049820 1.070778 0.000000 10 H 2.121821 2.427919 1.074302 1.805602 0.000000 11 C 2.823310 3.499590 2.209334 2.386069 2.671492 12 H 3.474745 4.190957 2.472633 2.349294 2.707423 13 H 2.896879 3.251232 2.485333 3.035751 2.665675 14 C 3.146166 3.947639 2.960877 2.924744 3.735867 15 H 3.439832 4.064405 3.618690 3.782902 4.386349 16 H 3.934715 4.844964 3.605317 3.253176 4.407047 11 12 13 14 15 11 C 0.000000 12 H 1.073761 0.000000 13 H 1.070792 1.810427 0.000000 14 C 1.375918 2.124378 2.124078 0.000000 15 H 2.124364 3.041282 2.446174 1.070778 0.000000 16 H 2.124135 2.441644 3.041579 1.073762 1.810416 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429236 1.412869 0.493017 2 1 0 0.125203 1.045747 1.451848 3 1 0 0.358936 2.478717 0.378415 4 6 0 1.294289 0.696182 -0.291114 5 1 0 1.829783 1.204106 -1.071986 6 6 0 1.293226 -0.698254 -0.290054 7 1 0 1.828209 -1.208116 -1.069979 8 6 0 0.426718 -1.412405 0.494994 9 1 0 0.122289 -1.042671 1.452692 10 1 0 0.354886 -2.478411 0.382764 11 6 0 -1.529469 -0.687342 -0.232172 12 1 0 -2.038071 -1.222704 0.547363 13 1 0 -1.421891 -1.219745 -1.154977 14 6 0 -1.530121 0.688572 -0.228520 15 1 0 -1.425447 1.226418 -1.148482 16 1 0 -2.037172 1.218926 0.555437 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4449119 3.6240235 2.3543711 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5488405200 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\guessTS1_UNFROZ1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000103 0.000040 -0.000630 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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. SCF Done: E(RHF) = -231.603207993 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0018 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 0.000039648 0.000007327 0.000064738 2 1 -0.000015209 -0.000021174 -0.000003311 3 1 -0.000012135 -0.000001612 0.000009507 4 6 -0.000034370 0.000029584 -0.000030161 5 1 0.000008635 -0.000014802 -0.000002824 6 6 -0.000032439 -0.000087539 0.000044803 7 1 0.000014015 -0.000013804 -0.000002583 8 6 0.000066178 0.000066995 -0.000055040 9 1 -0.000022114 0.000005322 0.000004674 10 1 0.000022634 0.000012722 -0.000021842 11 6 0.000010466 0.000092684 0.000029270 12 1 0.000010318 0.000011026 0.000006409 13 1 -0.000033584 -0.000010406 -0.000002429 14 6 0.000006527 -0.000063844 -0.000001166 15 1 -0.000001964 -0.000025176 -0.000017536 16 1 -0.000026607 0.000012699 -0.000022508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092684 RMS 0.000032986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106865 RMS 0.000019465 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07906 0.00962 0.01559 0.02018 0.02355 Eigenvalues --- 0.02400 0.02681 0.03888 0.04903 0.04936 Eigenvalues --- 0.05078 0.05327 0.06106 0.06864 0.07431 Eigenvalues --- 0.07588 0.07894 0.08216 0.08335 0.08864 Eigenvalues --- 0.08994 0.10081 0.11154 0.15490 0.15554 Eigenvalues --- 0.19794 0.20047 0.20350 0.36641 0.36657 Eigenvalues --- 0.36661 0.36676 0.36678 0.36681 0.36918 Eigenvalues --- 0.36958 0.36995 0.37022 0.41088 0.43727 Eigenvalues --- 0.45220 0.48317 Eigenvectors required to have negative eigenvalues: R11 R4 D43 D39 R14 1 0.58080 0.57199 0.18841 -0.17488 -0.15909 D20 D23 D2 D1 R3 1 0.15880 0.14726 -0.14697 -0.13843 -0.12714 RFO step: Lambda0=1.592480466D-08 Lambda=-2.87948143D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041917 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02348 0.00001 0.00000 0.00003 0.00003 2.02351 R2 2.03012 0.00000 0.00000 0.00000 0.00000 2.03012 R3 2.58887 0.00002 0.00000 0.00015 0.00015 2.58902 R4 4.17638 0.00002 0.00000 -0.00051 -0.00051 4.17587 R5 2.03047 0.00000 0.00000 0.00000 0.00000 2.03047 R6 2.63510 0.00001 0.00000 -0.00009 -0.00009 2.63501 R7 2.03042 0.00002 0.00000 0.00004 0.00004 2.03046 R8 2.58910 -0.00011 0.00000 -0.00012 -0.00012 2.58897 R9 2.02348 0.00001 0.00000 0.00004 0.00004 2.02352 R10 2.03014 -0.00001 0.00000 -0.00003 -0.00003 2.03010 R11 4.17504 0.00001 0.00000 0.00031 0.00031 4.17534 R12 2.02911 -0.00001 0.00000 -0.00001 -0.00001 2.02910 R13 2.02350 0.00000 0.00000 0.00001 0.00001 2.02351 R14 2.60011 -0.00008 0.00000 -0.00008 -0.00008 2.60003 R15 2.02348 0.00000 0.00000 0.00001 0.00001 2.02349 R16 2.02912 0.00000 0.00000 0.00001 0.00001 2.02913 A1 2.00105 0.00000 0.00000 -0.00001 -0.00001 2.00104 A2 2.10884 0.00001 0.00000 0.00002 0.00002 2.10886 A3 1.49899 -0.00001 0.00000 0.00004 0.00004 1.49903 A4 2.09357 0.00000 0.00000 0.00003 0.00003 2.09360 A5 1.80525 -0.00001 0.00000 -0.00012 -0.00012 1.80513 A6 1.77368 0.00001 0.00000 -0.00002 -0.00002 1.77366 A7 2.07529 0.00002 0.00000 0.00015 0.00015 2.07544 A8 2.12025 0.00000 0.00000 -0.00005 -0.00005 2.12020 A9 2.06423 -0.00001 0.00000 -0.00004 -0.00004 2.06419 A10 2.06417 0.00002 0.00000 0.00013 0.00013 2.06430 A11 2.12018 -0.00003 0.00000 -0.00011 -0.00011 2.12007 A12 2.07542 0.00001 0.00000 0.00003 0.00003 2.07546 A13 2.10866 0.00001 0.00000 0.00015 0.00015 2.10881 A14 2.09399 -0.00003 0.00000 -0.00024 -0.00024 2.09375 A15 1.77249 0.00004 0.00000 0.00013 0.00013 1.77262 A16 2.00100 0.00001 0.00000 0.00011 0.00011 2.00111 A17 1.50006 -0.00003 0.00000 -0.00025 -0.00025 1.49982 A18 1.80499 0.00000 0.00000 0.00010 0.00010 1.80510 A19 1.58762 0.00000 0.00000 0.00008 0.00008 1.58770 A20 1.60232 -0.00001 0.00000 -0.00003 -0.00003 1.60229 A21 1.90469 0.00001 0.00000 -0.00002 -0.00002 1.90467 A22 2.01013 0.00000 0.00000 0.00000 0.00000 2.01013 A23 2.09028 -0.00001 0.00000 -0.00010 -0.00010 2.09019 A24 2.09386 0.00000 0.00000 0.00008 0.00008 2.09394 A25 1.90517 -0.00002 0.00000 -0.00005 -0.00005 1.90512 A26 1.60001 0.00003 0.00000 0.00049 0.00049 1.60050 A27 1.58921 0.00000 0.00000 0.00003 0.00003 1.58925 A28 2.09436 -0.00001 0.00000 -0.00012 -0.00012 2.09423 A29 2.08988 0.00000 0.00000 -0.00003 -0.00003 2.08984 A30 2.01013 0.00000 0.00000 -0.00005 -0.00005 2.01009 D1 -2.79347 -0.00001 0.00000 0.00006 0.00006 -2.79342 D2 0.58295 -0.00002 0.00000 -0.00022 -0.00022 0.58273 D3 -0.09247 0.00001 0.00000 0.00016 0.00016 -0.09231 D4 -2.99923 0.00000 0.00000 -0.00012 -0.00012 -2.99935 D5 1.88144 0.00000 0.00000 0.00001 0.00001 1.88146 D6 -1.02532 -0.00001 0.00000 -0.00027 -0.00027 -1.02559 D7 -1.22788 0.00001 0.00000 0.00075 0.00075 -1.22713 D8 2.91448 0.00001 0.00000 0.00069 0.00069 2.91517 D9 0.90347 0.00001 0.00000 0.00072 0.00072 0.90419 D10 3.05903 0.00001 0.00000 0.00075 0.00075 3.05978 D11 0.91820 0.00001 0.00000 0.00069 0.00069 0.91889 D12 -1.09281 0.00001 0.00000 0.00072 0.00072 -1.09209 D13 0.87780 0.00001 0.00000 0.00077 0.00077 0.87858 D14 -1.26302 0.00001 0.00000 0.00071 0.00071 -1.26231 D15 3.00915 0.00001 0.00000 0.00074 0.00074 3.00990 D16 2.90853 0.00001 0.00000 0.00028 0.00028 2.90881 D17 0.00032 0.00001 0.00000 -0.00002 -0.00002 0.00030 D18 0.00033 0.00000 0.00000 -0.00003 -0.00003 0.00031 D19 -2.90788 -0.00001 0.00000 -0.00032 -0.00032 -2.90820 D20 -0.58185 0.00000 0.00000 0.00001 0.00001 -0.58185 D21 2.99986 0.00001 0.00000 -0.00006 -0.00006 2.99980 D22 1.02693 -0.00001 0.00000 -0.00017 -0.00017 1.02676 D23 2.79458 0.00000 0.00000 -0.00030 -0.00030 2.79428 D24 0.09310 0.00000 0.00000 -0.00037 -0.00037 0.09274 D25 -1.87982 -0.00001 0.00000 -0.00048 -0.00048 -1.88030 D26 -3.01755 0.00000 0.00000 0.00069 0.00069 -3.01686 D27 1.25461 0.00000 0.00000 0.00069 0.00069 1.25530 D28 -0.88655 -0.00001 0.00000 0.00062 0.00062 -0.88593 D29 -0.91189 0.00000 0.00000 0.00080 0.00080 -0.91109 D30 -2.92291 0.00001 0.00000 0.00080 0.00080 -2.92211 D31 1.21911 0.00000 0.00000 0.00073 0.00073 1.21984 D32 1.08458 0.00001 0.00000 0.00086 0.00086 1.08543 D33 -0.92644 0.00001 0.00000 0.00086 0.00086 -0.92559 D34 -3.06761 0.00000 0.00000 0.00078 0.00078 -3.06682 D35 0.00490 -0.00003 0.00000 -0.00081 -0.00081 0.00408 D36 1.81422 0.00000 0.00000 -0.00030 -0.00030 1.81392 D37 -1.78868 -0.00002 0.00000 -0.00081 -0.00081 -1.78949 D38 1.79636 -0.00002 0.00000 -0.00077 -0.00077 1.79559 D39 -2.67750 0.00000 0.00000 -0.00025 -0.00025 -2.67775 D40 0.00278 -0.00001 0.00000 -0.00076 -0.00076 0.00202 D41 -1.80676 -0.00003 0.00000 -0.00081 -0.00081 -1.80756 D42 0.00257 -0.00001 0.00000 -0.00029 -0.00029 0.00228 D43 2.68285 -0.00002 0.00000 -0.00080 -0.00080 2.68205 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001381 0.001800 YES RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-1.360121D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0708 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.37 -DE/DX = 0.0 ! ! R4 R(1,14) 2.21 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0745 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3944 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0745 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3701 -DE/DX = -0.0001 ! ! R9 R(8,9) 1.0708 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0743 -DE/DX = 0.0 ! ! R11 R(8,11) 2.2093 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0738 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0708 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3759 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.0708 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0738 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6518 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.8276 -DE/DX = 0.0 ! ! A3 A(2,1,14) 85.8858 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.953 -DE/DX = 0.0 ! ! A5 A(3,1,14) 103.4331 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.6245 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.9054 -DE/DX = 0.0 ! ! A8 A(1,4,6) 121.4815 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.2715 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.2682 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.4774 -DE/DX = 0.0 ! ! A12 A(7,6,8) 118.9128 -DE/DX = 0.0 ! ! A13 A(6,8,9) 120.8174 -DE/DX = 0.0 ! ! A14 A(6,8,10) 119.9767 -DE/DX = 0.0 ! ! A15 A(6,8,11) 101.5561 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.6488 -DE/DX = 0.0 ! ! A17 A(9,8,11) 85.9472 -DE/DX = 0.0 ! ! A18 A(10,8,11) 103.4185 -DE/DX = 0.0 ! ! A19 A(8,11,12) 90.9636 -DE/DX = 0.0 ! ! A20 A(8,11,13) 91.8062 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.1308 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.1722 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.7643 -DE/DX = 0.0 ! ! A24 A(13,11,14) 119.9694 -DE/DX = 0.0 ! ! A25 A(1,14,11) 109.1581 -DE/DX = 0.0 ! ! A26 A(1,14,15) 91.674 -DE/DX = 0.0 ! ! A27 A(1,14,16) 91.0553 -DE/DX = 0.0 ! ! A28 A(11,14,15) 119.9978 -DE/DX = 0.0 ! ! A29 A(11,14,16) 119.7411 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.172 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -160.0542 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 33.4007 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -5.2979 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -171.843 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 107.7986 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -58.7465 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) -70.3522 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 166.9874 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 51.7652 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) 175.2694 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 52.6089 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -62.6133 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) 50.2945 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -72.3659 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 172.4119 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 166.6467 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0183 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0191 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -166.6093 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -33.3378 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 171.8791 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) 58.8386 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 160.1176 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 5.3345 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) -107.706 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) -172.8931 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) 71.8839 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) -50.7956 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -52.2474 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -167.4704 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 69.85 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 62.1416 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -53.0813 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -175.7609 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) 0.2806 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) 103.9473 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) -102.4841 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 102.924 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -153.4094 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.1593 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -103.5196 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.1471 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 153.7157 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.402233 1.419380 0.497644 2 1 0 0.100296 1.045888 1.454675 3 1 0 0.314312 2.484027 0.384046 4 6 0 1.282777 0.718534 -0.283558 5 1 0 1.812964 1.236512 -1.061441 6 6 0 1.305434 -0.675719 -0.284220 7 1 0 1.852422 -1.175388 -1.062412 8 6 0 0.447774 -1.405529 0.496129 9 1 0 0.132910 -1.042277 1.452933 10 1 0 0.394581 -2.472455 0.382271 11 6 0 -1.517265 -0.712891 -0.238740 12 1 0 -2.020091 -1.257844 0.537891 13 1 0 -1.396607 -1.242182 -1.161718 14 6 0 -1.541341 0.662806 -0.233396 15 1 0 -1.441807 1.203556 -1.152226 16 1 0 -2.060768 1.183436 0.548976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070781 0.000000 3 H 1.074294 1.805628 0.000000 4 C 1.369970 2.127646 2.121458 0.000000 5 H 2.110533 3.049658 2.427280 1.074477 0.000000 6 C 2.411746 2.727644 3.378298 1.394437 2.125626 7 H 3.357029 3.786785 4.224848 2.125571 2.412223 8 C 2.825276 2.654995 3.893459 2.411801 3.357104 9 H 2.654217 2.088420 3.689207 2.727279 3.786495 10 H 3.893552 3.689904 4.957132 3.378555 4.225228 11 C 2.961978 2.928730 3.736686 3.145031 3.945559 12 H 3.610651 3.262471 4.413015 3.935707 4.844790 13 H 3.615690 3.784375 4.381924 3.434337 4.056517 14 C 2.210046 2.385646 2.672364 2.825113 3.502308 15 H 2.483774 3.032964 2.661521 2.900550 3.256204 16 H 2.474809 2.347212 2.712885 3.476858 4.195481 6 7 8 9 10 6 C 0.000000 7 H 1.074453 0.000000 8 C 1.370090 2.110699 0.000000 9 H 2.127646 3.049820 1.070778 0.000000 10 H 2.121821 2.427919 1.074302 1.805602 0.000000 11 C 2.823310 3.499590 2.209334 2.386069 2.671492 12 H 3.474745 4.190957 2.472633 2.349294 2.707423 13 H 2.896879 3.251232 2.485333 3.035751 2.665675 14 C 3.146166 3.947639 2.960877 2.924744 3.735867 15 H 3.439832 4.064405 3.618690 3.782902 4.386349 16 H 3.934715 4.844964 3.605317 3.253176 4.407047 11 12 13 14 15 11 C 0.000000 12 H 1.073761 0.000000 13 H 1.070792 1.810427 0.000000 14 C 1.375918 2.124378 2.124078 0.000000 15 H 2.124364 3.041282 2.446174 1.070778 0.000000 16 H 2.124135 2.441644 3.041579 1.073762 1.810416 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429236 1.412869 0.493017 2 1 0 0.125203 1.045747 1.451848 3 1 0 0.358936 2.478717 0.378415 4 6 0 1.294289 0.696182 -0.291114 5 1 0 1.829783 1.204106 -1.071986 6 6 0 1.293226 -0.698254 -0.290054 7 1 0 1.828209 -1.208116 -1.069979 8 6 0 0.426718 -1.412405 0.494994 9 1 0 0.122289 -1.042671 1.452692 10 1 0 0.354886 -2.478411 0.382764 11 6 0 -1.529469 -0.687342 -0.232172 12 1 0 -2.038071 -1.222704 0.547363 13 1 0 -1.421891 -1.219745 -1.154977 14 6 0 -1.530121 0.688572 -0.228520 15 1 0 -1.425447 1.226418 -1.148482 16 1 0 -2.037172 1.218926 0.555437 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4449119 3.6240235 2.3543711 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17188 -11.17140 -11.16237 -11.16212 -11.15595 Alpha occ. eigenvalues -- -11.15555 -1.09750 -1.01488 -0.97893 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71239 -0.67578 -0.63967 -0.59519 Alpha occ. eigenvalues -- -0.56718 -0.56500 -0.51451 -0.50040 -0.48111 Alpha occ. eigenvalues -- -0.47755 -0.30291 -0.30087 Alpha virt. eigenvalues -- 0.14238 0.17296 0.26624 0.28092 0.31647 Alpha virt. eigenvalues -- 0.32850 0.33399 0.33550 0.35652 0.39609 Alpha virt. eigenvalues -- 0.39624 0.43799 0.44668 0.49573 0.53393 Alpha virt. eigenvalues -- 0.60226 0.66366 0.83945 0.88186 0.92839 Alpha virt. eigenvalues -- 0.97468 1.00371 1.00717 1.02727 1.06610 Alpha virt. eigenvalues -- 1.08577 1.08634 1.10664 1.12705 1.18701 Alpha virt. eigenvalues -- 1.20792 1.30189 1.31992 1.32446 1.33317 Alpha virt. eigenvalues -- 1.37298 1.38085 1.39955 1.42613 1.44077 Alpha virt. eigenvalues -- 1.47233 1.52599 1.57265 1.63121 1.67548 Alpha virt. eigenvalues -- 1.78615 1.88035 1.92902 2.21314 2.29878 Alpha virt. eigenvalues -- 2.77280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.307885 0.400307 0.391045 0.464882 -0.039014 -0.101932 2 H 0.400307 0.464838 -0.024176 -0.053644 0.001904 0.000359 3 H 0.391045 -0.024176 0.470363 -0.046124 -0.002549 0.003348 4 C 0.464882 -0.053644 -0.046124 5.237692 0.406094 0.426705 5 H -0.039014 0.001904 -0.002549 0.406094 0.451214 -0.038930 6 C -0.101932 0.000359 0.003348 0.426705 -0.038930 5.237740 7 H 0.002421 0.000042 -0.000044 -0.038925 -0.001635 0.406082 8 C -0.029654 -0.000045 0.000194 -0.101905 0.002419 0.464872 9 H -0.000042 0.004258 -0.000035 0.000360 0.000042 -0.053647 10 H 0.000194 -0.000035 -0.000001 0.003346 -0.000044 -0.046077 11 C -0.016105 -0.004648 0.000406 -0.023523 -0.000030 -0.028760 12 H 0.001090 0.000157 -0.000009 0.000116 0.000001 0.000486 13 H 0.000837 0.000012 -0.000011 0.000723 0.000006 -0.003433 14 C 0.057074 -0.018120 -0.005126 -0.028608 0.000680 -0.023463 15 H -0.010081 0.000586 -0.000225 -0.003439 0.000067 0.000711 16 H -0.010720 -0.001605 -0.000033 0.000496 -0.000006 0.000116 7 8 9 10 11 12 1 C 0.002421 -0.029654 -0.000042 0.000194 -0.016105 0.001090 2 H 0.000042 -0.000045 0.004258 -0.000035 -0.004648 0.000157 3 H -0.000044 0.000194 -0.000035 -0.000001 0.000406 -0.000009 4 C -0.038925 -0.101905 0.000360 0.003346 -0.023523 0.000116 5 H -0.001635 0.002419 0.000042 -0.000044 -0.000030 0.000001 6 C 0.406082 0.464872 -0.053647 -0.046077 -0.028760 0.000486 7 H 0.451188 -0.038998 0.001904 -0.002543 0.000678 -0.000007 8 C -0.038998 5.308047 0.400312 0.391006 0.057121 -0.010810 9 H 0.001904 0.400312 0.464895 -0.024178 -0.018145 -0.001615 10 H -0.002543 0.391006 -0.024178 0.470294 -0.005137 -0.000035 11 C 0.000678 0.057121 -0.018145 -0.005137 5.343465 0.392416 12 H -0.000007 -0.010810 -0.001615 -0.000035 0.392416 0.478441 13 H 0.000068 -0.010048 0.000594 -0.000221 0.396583 -0.024561 14 C -0.000029 -0.016185 -0.004692 0.000408 0.439546 -0.049466 15 H 0.000006 0.000844 0.000012 -0.000011 -0.046111 0.002158 16 H 0.000000 0.001087 0.000163 -0.000009 -0.049537 -0.002413 13 14 15 16 1 C 0.000837 0.057074 -0.010081 -0.010720 2 H 0.000012 -0.018120 0.000586 -0.001605 3 H -0.000011 -0.005126 -0.000225 -0.000033 4 C 0.000723 -0.028608 -0.003439 0.000496 5 H 0.000006 0.000680 0.000067 -0.000006 6 C -0.003433 -0.023463 0.000711 0.000116 7 H 0.000068 -0.000029 0.000006 0.000000 8 C -0.010048 -0.016185 0.000844 0.001087 9 H 0.000594 -0.004692 0.000012 0.000163 10 H -0.000221 0.000408 -0.000011 -0.000009 11 C 0.396583 0.439546 -0.046111 -0.049537 12 H -0.024561 -0.049466 0.002158 -0.002413 13 H 0.461772 -0.046149 -0.002514 0.002168 14 C -0.046149 5.343494 0.396657 0.392391 15 H -0.002514 0.396657 0.461629 -0.024581 16 H 0.002168 0.392391 -0.024581 0.478718 Mulliken charges: 1 1 C -0.418187 2 H 0.229810 3 H 0.212976 4 C -0.244247 5 H 0.219782 6 C -0.244177 7 H 0.219791 8 C -0.418258 9 H 0.229816 10 H 0.213042 11 C -0.438219 12 H 0.214052 13 H 0.224173 14 C -0.438411 15 H 0.224293 16 H 0.213765 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024599 4 C -0.024465 6 C -0.024386 8 C 0.024599 11 C 0.000006 14 C -0.000353 Electronic spatial extent (au): = 597.2701 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5719 Y= -0.0016 Z= 0.0645 Tot= 0.5755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4417 YY= -35.8779 ZZ= -37.4480 XY= 0.0050 XZ= -3.1320 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8525 YY= 2.7113 ZZ= 1.1412 XY= 0.0050 XZ= -3.1320 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5910 YYY= -0.0035 ZZZ= 0.4244 XYY= -1.5862 XXY= -0.0149 XXZ= -2.4884 XZZ= -1.1406 YZZ= 0.0062 YYZ= -1.1560 XYZ= 0.0065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1963 YYYY= -301.8990 ZZZZ= -99.5462 XXXY= 0.0351 XXXZ= -20.6227 YYYX= 0.0229 YYYZ= -0.0439 ZZZX= -4.3685 ZZZY= 0.0252 XXYY= -119.2031 XXZZ= -80.2060 YYZZ= -69.6731 XXYZ= -0.0059 YYXZ= -5.4947 ZZXY= -0.0075 N-N= 2.275488405200D+02 E-N=-9.933978585218D+02 KE= 2.311839255516D+02 1|1| IMPERIAL COLLEGE-CHWS-113|FTS|RHF|3-21G|C6H10|PB1611|14-Feb-2014| 0||# opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity||Ti tle Card Required||0,1|C,0.4022329559,1.4193801007,0.497643501|H,0.100 2958816,1.0458880258,1.4546751793|H,0.3143118282,2.484026977,0.3840464 964|C,1.2827770404,0.7185342765,-0.2835580251|H,1.8129644605,1.2365120 411,-1.0614409809|C,1.3054336721,-0.6757187768,-0.2842196253|H,1.85242 17192,-1.1753881671,-1.0624120243|C,0.4477740814,-1.4055288953,0.49612 90816|H,0.1329095605,-1.0422768932,1.452933229|H,0.394580711,-2.472454 8003,0.3822708322|C,-1.5172647759,-0.7128911978,-0.2387395159|H,-2.020 0910333,-1.2578438307,0.5378909954|H,-1.3966069603,-1.2421818081,-1.16 17175579|C,-1.5413409006,0.662806193,-0.2333958961|H,-1.4418072648,1.2 035560922,-1.1522255563|H,-2.0607678259,1.183435863,0.5489763171||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-231.603208|RMSD=8.301e-009|RMSF=3.2 99e-005|Dipole=-0.2250603,-0.0044853,0.0243936|Quadrupole=-2.842498,2. 0146122,0.8278858,-0.0760455,-2.3444879,-0.0390317|PG=C01 [X(C6H10)]|| @ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 14 10:31:30 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\guessTS1_UNFROZ1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4022329559,1.4193801007,0.497643501 H,0,0.1002958816,1.0458880258,1.4546751793 H,0,0.3143118282,2.484026977,0.3840464964 C,0,1.2827770404,0.7185342765,-0.2835580251 H,0,1.8129644605,1.2365120411,-1.0614409809 C,0,1.3054336721,-0.6757187768,-0.2842196253 H,0,1.8524217192,-1.1753881671,-1.0624120243 C,0,0.4477740814,-1.4055288953,0.4961290816 H,0,0.1329095605,-1.0422768932,1.452933229 H,0,0.394580711,-2.4724548003,0.3822708322 C,0,-1.5172647759,-0.7128911978,-0.2387395159 H,0,-2.0200910333,-1.2578438307,0.5378909954 H,0,-1.3966069603,-1.2421818081,-1.1617175579 C,0,-1.5413409006,0.662806193,-0.2333958961 H,0,-1.4418072648,1.2035560922,-1.1522255563 H,0,-2.0607678259,1.183435863,0.5489763171 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0708 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.37 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.21 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0745 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3944 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0745 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3701 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0708 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.2093 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0738 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0708 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3759 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0708 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0738 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.6518 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.8276 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 85.8858 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.953 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 103.4331 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 101.6245 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.9054 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 121.4815 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.2715 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.2682 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 121.4774 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 118.9128 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 120.8174 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 119.9767 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 101.5561 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.6488 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 85.9472 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 103.4185 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 90.9636 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 91.8062 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 109.1308 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.1722 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 119.7643 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 119.9694 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 109.1581 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 91.674 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 91.0553 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 119.9978 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 119.7411 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.172 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -160.0542 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 33.4007 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -5.2979 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -171.843 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 107.7986 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -58.7465 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) -70.3522 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 166.9874 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 51.7652 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) 175.2694 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 52.6089 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -62.6133 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,11) 50.2945 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -72.3659 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 172.4119 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 166.6467 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0183 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0191 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -166.6093 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -33.3378 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 171.8791 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,11) 58.8386 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 160.1176 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 5.3345 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) -107.706 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,12) -172.8931 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,13) 71.8839 calculate D2E/DX2 analytically ! ! D28 D(6,8,11,14) -50.7956 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) -52.2474 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -167.4704 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 69.85 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 62.1416 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) -53.0813 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -175.7609 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) 0.2806 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) 103.9473 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) -102.4841 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) 102.924 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -153.4094 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.1593 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) -103.5196 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.1471 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 153.7157 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 0.402233 1.419380 0.497644 2 1 0 0.100296 1.045888 1.454675 3 1 0 0.314312 2.484027 0.384046 4 6 0 1.282777 0.718534 -0.283558 5 1 0 1.812964 1.236512 -1.061441 6 6 0 1.305434 -0.675719 -0.284220 7 1 0 1.852422 -1.175388 -1.062412 8 6 0 0.447774 -1.405529 0.496129 9 1 0 0.132910 -1.042277 1.452933 10 1 0 0.394581 -2.472455 0.382271 11 6 0 -1.517265 -0.712891 -0.238740 12 1 0 -2.020091 -1.257844 0.537891 13 1 0 -1.396607 -1.242182 -1.161718 14 6 0 -1.541341 0.662806 -0.233396 15 1 0 -1.441807 1.203556 -1.152226 16 1 0 -2.060768 1.183436 0.548976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070781 0.000000 3 H 1.074294 1.805628 0.000000 4 C 1.369970 2.127646 2.121458 0.000000 5 H 2.110533 3.049658 2.427280 1.074477 0.000000 6 C 2.411746 2.727644 3.378298 1.394437 2.125626 7 H 3.357029 3.786785 4.224848 2.125571 2.412223 8 C 2.825276 2.654995 3.893459 2.411801 3.357104 9 H 2.654217 2.088420 3.689207 2.727279 3.786495 10 H 3.893552 3.689904 4.957132 3.378555 4.225228 11 C 2.961978 2.928730 3.736686 3.145031 3.945559 12 H 3.610651 3.262471 4.413015 3.935707 4.844790 13 H 3.615690 3.784375 4.381924 3.434337 4.056517 14 C 2.210046 2.385646 2.672364 2.825113 3.502308 15 H 2.483774 3.032964 2.661521 2.900550 3.256204 16 H 2.474809 2.347212 2.712885 3.476858 4.195481 6 7 8 9 10 6 C 0.000000 7 H 1.074453 0.000000 8 C 1.370090 2.110699 0.000000 9 H 2.127646 3.049820 1.070778 0.000000 10 H 2.121821 2.427919 1.074302 1.805602 0.000000 11 C 2.823310 3.499590 2.209334 2.386069 2.671492 12 H 3.474745 4.190957 2.472633 2.349294 2.707423 13 H 2.896879 3.251232 2.485333 3.035751 2.665675 14 C 3.146166 3.947639 2.960877 2.924744 3.735867 15 H 3.439832 4.064405 3.618690 3.782902 4.386349 16 H 3.934715 4.844964 3.605317 3.253176 4.407047 11 12 13 14 15 11 C 0.000000 12 H 1.073761 0.000000 13 H 1.070792 1.810427 0.000000 14 C 1.375918 2.124378 2.124078 0.000000 15 H 2.124364 3.041282 2.446174 1.070778 0.000000 16 H 2.124135 2.441644 3.041579 1.073762 1.810416 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429236 1.412869 0.493017 2 1 0 0.125203 1.045747 1.451848 3 1 0 0.358936 2.478717 0.378415 4 6 0 1.294289 0.696182 -0.291114 5 1 0 1.829783 1.204106 -1.071986 6 6 0 1.293226 -0.698254 -0.290054 7 1 0 1.828209 -1.208116 -1.069979 8 6 0 0.426718 -1.412405 0.494994 9 1 0 0.122289 -1.042671 1.452692 10 1 0 0.354886 -2.478411 0.382764 11 6 0 -1.529469 -0.687342 -0.232172 12 1 0 -2.038071 -1.222704 0.547363 13 1 0 -1.421891 -1.219745 -1.154977 14 6 0 -1.530121 0.688572 -0.228520 15 1 0 -1.425447 1.226418 -1.148482 16 1 0 -2.037172 1.218926 0.555437 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4449119 3.6240235 2.3543711 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5488405200 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearcomplab\DielsAlder\guessTS1_UNFROZ1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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. SCF Done: E(RHF) = -231.603207993 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4699981. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.90D+01 3.38D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.86D+00 4.42D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.11D-03 3.08D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D-04 5.85D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.05D-05 2.17D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.49D-06 5.84D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.98D-08 4.05D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.82D-09 9.81D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 5.25D-11 1.83D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 7.85D-13 1.78D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 32 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.60D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=4700349. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-02 9.63D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-03 1.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-05 8.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.76D-08 7.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-10 3.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-12 2.48D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 299 with 51 vectors. Isotropic polarizability for W= 0.000000 61.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17188 -11.17140 -11.16237 -11.16212 -11.15595 Alpha occ. eigenvalues -- -11.15555 -1.09750 -1.01488 -0.97893 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71239 -0.67578 -0.63967 -0.59519 Alpha occ. eigenvalues -- -0.56718 -0.56500 -0.51451 -0.50040 -0.48111 Alpha occ. eigenvalues -- -0.47755 -0.30291 -0.30087 Alpha virt. eigenvalues -- 0.14238 0.17296 0.26624 0.28092 0.31647 Alpha virt. eigenvalues -- 0.32850 0.33399 0.33550 0.35652 0.39609 Alpha virt. eigenvalues -- 0.39624 0.43799 0.44668 0.49573 0.53393 Alpha virt. eigenvalues -- 0.60226 0.66366 0.83945 0.88186 0.92839 Alpha virt. eigenvalues -- 0.97468 1.00371 1.00717 1.02727 1.06610 Alpha virt. eigenvalues -- 1.08577 1.08634 1.10664 1.12705 1.18701 Alpha virt. eigenvalues -- 1.20792 1.30189 1.31992 1.32446 1.33317 Alpha virt. eigenvalues -- 1.37298 1.38085 1.39955 1.42613 1.44077 Alpha virt. eigenvalues -- 1.47233 1.52599 1.57265 1.63121 1.67548 Alpha virt. eigenvalues -- 1.78615 1.88035 1.92902 2.21314 2.29878 Alpha virt. eigenvalues -- 2.77280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.307885 0.400307 0.391045 0.464882 -0.039014 -0.101932 2 H 0.400307 0.464838 -0.024176 -0.053644 0.001904 0.000359 3 H 0.391045 -0.024176 0.470363 -0.046124 -0.002549 0.003348 4 C 0.464882 -0.053644 -0.046124 5.237692 0.406094 0.426705 5 H -0.039014 0.001904 -0.002549 0.406094 0.451214 -0.038930 6 C -0.101932 0.000359 0.003348 0.426705 -0.038930 5.237740 7 H 0.002421 0.000042 -0.000044 -0.038925 -0.001635 0.406082 8 C -0.029654 -0.000045 0.000194 -0.101905 0.002419 0.464872 9 H -0.000042 0.004258 -0.000035 0.000360 0.000042 -0.053647 10 H 0.000194 -0.000035 -0.000001 0.003346 -0.000044 -0.046077 11 C -0.016105 -0.004648 0.000406 -0.023523 -0.000030 -0.028760 12 H 0.001090 0.000157 -0.000009 0.000116 0.000001 0.000486 13 H 0.000837 0.000012 -0.000011 0.000723 0.000006 -0.003433 14 C 0.057074 -0.018120 -0.005126 -0.028608 0.000680 -0.023463 15 H -0.010081 0.000586 -0.000225 -0.003439 0.000067 0.000711 16 H -0.010720 -0.001605 -0.000033 0.000496 -0.000006 0.000116 7 8 9 10 11 12 1 C 0.002421 -0.029654 -0.000042 0.000194 -0.016105 0.001090 2 H 0.000042 -0.000045 0.004258 -0.000035 -0.004648 0.000157 3 H -0.000044 0.000194 -0.000035 -0.000001 0.000406 -0.000009 4 C -0.038925 -0.101905 0.000360 0.003346 -0.023523 0.000116 5 H -0.001635 0.002419 0.000042 -0.000044 -0.000030 0.000001 6 C 0.406082 0.464872 -0.053647 -0.046077 -0.028760 0.000486 7 H 0.451188 -0.038998 0.001904 -0.002543 0.000678 -0.000007 8 C -0.038998 5.308047 0.400312 0.391006 0.057121 -0.010810 9 H 0.001904 0.400312 0.464895 -0.024178 -0.018145 -0.001615 10 H -0.002543 0.391006 -0.024178 0.470294 -0.005137 -0.000035 11 C 0.000678 0.057121 -0.018145 -0.005137 5.343465 0.392416 12 H -0.000007 -0.010810 -0.001615 -0.000035 0.392416 0.478441 13 H 0.000068 -0.010048 0.000594 -0.000221 0.396583 -0.024561 14 C -0.000029 -0.016185 -0.004692 0.000408 0.439545 -0.049466 15 H 0.000006 0.000844 0.000012 -0.000011 -0.046111 0.002158 16 H 0.000000 0.001087 0.000163 -0.000009 -0.049537 -0.002413 13 14 15 16 1 C 0.000837 0.057074 -0.010081 -0.010720 2 H 0.000012 -0.018120 0.000586 -0.001605 3 H -0.000011 -0.005126 -0.000225 -0.000033 4 C 0.000723 -0.028608 -0.003439 0.000496 5 H 0.000006 0.000680 0.000067 -0.000006 6 C -0.003433 -0.023463 0.000711 0.000116 7 H 0.000068 -0.000029 0.000006 0.000000 8 C -0.010048 -0.016185 0.000844 0.001087 9 H 0.000594 -0.004692 0.000012 0.000163 10 H -0.000221 0.000408 -0.000011 -0.000009 11 C 0.396583 0.439545 -0.046111 -0.049537 12 H -0.024561 -0.049466 0.002158 -0.002413 13 H 0.461772 -0.046149 -0.002514 0.002168 14 C -0.046149 5.343494 0.396657 0.392391 15 H -0.002514 0.396657 0.461629 -0.024581 16 H 0.002168 0.392391 -0.024581 0.478718 Mulliken charges: 1 1 C -0.418187 2 H 0.229810 3 H 0.212976 4 C -0.244247 5 H 0.219782 6 C -0.244177 7 H 0.219791 8 C -0.418258 9 H 0.229816 10 H 0.213042 11 C -0.438219 12 H 0.214052 13 H 0.224173 14 C -0.438411 15 H 0.224293 16 H 0.213765 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024599 4 C -0.024465 6 C -0.024386 8 C 0.024599 11 C 0.000006 14 C -0.000353 APT charges: 1 1 C 0.065810 2 H 0.012641 3 H 0.016330 4 C -0.109110 5 H 0.029464 6 C -0.109247 7 H 0.029488 8 C 0.065709 9 H 0.012471 10 H 0.016481 11 C -0.047774 12 H 0.024182 13 H 0.008949 14 C -0.048466 15 H 0.009363 16 H 0.023710 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.094781 4 C -0.079646 6 C -0.079760 8 C 0.094660 11 C -0.014642 14 C -0.015393 Electronic spatial extent (au): = 597.2701 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5719 Y= -0.0016 Z= 0.0645 Tot= 0.5755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4417 YY= -35.8779 ZZ= -37.4480 XY= 0.0050 XZ= -3.1320 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8525 YY= 2.7113 ZZ= 1.1412 XY= 0.0050 XZ= -3.1320 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5910 YYY= -0.0035 ZZZ= 0.4244 XYY= -1.5862 XXY= -0.0149 XXZ= -2.4884 XZZ= -1.1406 YZZ= 0.0062 YYZ= -1.1560 XYZ= 0.0065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1963 YYYY= -301.8990 ZZZZ= -99.5462 XXXY= 0.0351 XXXZ= -20.6227 YYYX= 0.0229 YYYZ= -0.0439 ZZZX= -4.3685 ZZZY= 0.0252 XXYY= -119.2031 XXZZ= -80.2060 YYZZ= -69.6731 XXYZ= -0.0059 YYXZ= -5.4947 ZZXY= -0.0075 N-N= 2.275488405200D+02 E-N=-9.933978586788D+02 KE= 2.311839256202D+02 Exact polarizability: 65.859 -0.002 73.844 -7.848 0.002 45.333 Approx polarizability: 63.456 -0.009 72.920 -9.116 0.010 42.212 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.1714 -4.0602 0.0004 0.0006 0.0008 3.4740 Low frequencies --- 5.3288 166.6597 284.3756 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8865377 2.3404381 1.2179690 Diagonal vibrational hyperpolarizability: -63.1071694 0.0510328 4.2578652 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -818.1714 166.6596 284.3756 Red. masses -- 7.0076 2.0104 4.4036 Frc consts -- 2.7638 0.0329 0.2098 IR Inten -- 9.3338 0.6921 1.1442 Raman Activ -- 186.0335 0.1520 5.9273 Depolar (P) -- 0.4421 0.7496 0.7500 Depolar (U) -- 0.6131 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.08 -0.05 -0.04 0.06 0.24 0.15 0.09 2 1 -0.24 -0.08 -0.18 -0.10 -0.12 0.02 0.06 0.12 0.02 3 1 0.11 0.06 0.02 -0.05 -0.03 0.14 0.35 0.16 0.11 4 6 -0.02 0.10 0.04 -0.01 0.02 0.05 0.12 0.05 0.06 5 1 -0.12 0.00 -0.09 0.00 0.09 0.10 0.23 0.02 0.12 6 6 -0.02 -0.10 0.04 0.01 0.02 -0.05 -0.12 0.05 -0.06 7 1 -0.12 0.00 -0.09 0.00 0.09 -0.10 -0.23 0.02 -0.11 8 6 0.33 -0.09 0.08 0.05 -0.04 -0.06 -0.24 0.15 -0.09 9 1 -0.24 0.08 -0.18 0.10 -0.12 -0.02 -0.06 0.12 -0.02 10 1 0.11 -0.06 0.02 0.05 -0.03 -0.14 -0.35 0.16 -0.11 11 6 -0.32 0.14 -0.11 -0.07 0.02 0.17 0.05 -0.19 0.07 12 1 0.20 -0.04 0.09 -0.04 0.27 0.36 0.03 -0.13 0.11 13 1 0.19 -0.02 0.05 -0.21 -0.23 0.30 -0.05 -0.26 0.09 14 6 -0.32 -0.14 -0.11 0.07 0.02 -0.17 -0.06 -0.19 -0.07 15 1 0.20 0.02 0.05 0.21 -0.23 -0.30 0.04 -0.26 -0.09 16 1 0.19 0.04 0.09 0.04 0.27 -0.36 -0.03 -0.13 -0.10 4 5 6 A A A Frequencies -- 324.4263 426.7480 476.4031 Red. masses -- 2.7555 2.5596 2.6342 Frc consts -- 0.1709 0.2746 0.3522 IR Inten -- 0.5656 0.2489 2.9938 Raman Activ -- 10.2405 8.2786 7.0688 Depolar (P) -- 0.6208 0.7171 0.7500 Depolar (U) -- 0.7660 0.8353 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.16 0.01 0.22 -0.03 0.04 0.03 0.03 2 1 -0.14 0.14 -0.15 0.00 0.47 0.06 0.30 0.05 0.13 3 1 -0.03 0.03 -0.28 0.04 0.19 -0.33 -0.14 0.01 -0.05 4 6 0.16 0.00 0.09 -0.10 0.00 0.06 -0.05 0.05 -0.07 5 1 0.37 -0.03 0.22 -0.16 -0.12 -0.07 -0.21 0.02 -0.21 6 6 0.16 0.00 0.09 -0.10 0.00 0.06 0.05 0.05 0.07 7 1 0.37 0.03 0.22 -0.16 0.12 -0.07 0.21 0.02 0.21 8 6 -0.04 -0.04 -0.16 0.01 -0.22 -0.03 -0.04 0.03 -0.03 9 1 -0.13 -0.14 -0.15 0.00 -0.47 0.06 -0.30 0.05 -0.13 10 1 -0.03 -0.03 -0.28 0.04 -0.20 -0.33 0.14 0.01 0.05 11 6 -0.11 0.00 0.07 0.08 0.00 0.01 -0.22 -0.08 -0.06 12 1 0.00 0.00 0.15 0.05 0.01 -0.01 -0.29 -0.01 -0.05 13 1 -0.27 0.00 0.05 0.09 0.01 0.01 -0.33 -0.07 -0.09 14 6 -0.11 0.00 0.07 0.08 0.00 0.01 0.22 -0.08 0.06 15 1 -0.26 0.00 0.05 0.09 -0.01 0.01 0.33 -0.06 0.08 16 1 0.00 0.00 0.15 0.05 -0.01 -0.01 0.29 -0.01 0.06 7 8 9 A A A Frequencies -- 567.4120 668.7836 730.6410 Red. masses -- 2.6467 2.0081 1.1030 Frc consts -- 0.5021 0.5292 0.3469 IR Inten -- 0.5478 0.2270 4.0993 Raman Activ -- 6.5159 1.1967 15.1511 Depolar (P) -- 0.7500 0.7500 0.5993 Depolar (U) -- 0.8571 0.8571 0.7495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.09 -0.02 0.07 0.07 0.00 0.00 0.01 2 1 -0.28 0.14 -0.10 -0.06 0.47 0.22 -0.05 -0.05 -0.02 3 1 0.01 0.03 -0.15 0.11 0.04 -0.33 0.00 0.00 0.06 4 6 0.13 0.00 0.14 -0.11 -0.11 0.10 -0.02 0.00 0.02 5 1 0.37 0.05 0.34 -0.24 -0.02 0.07 -0.04 0.00 0.01 6 6 -0.13 0.00 -0.14 0.11 -0.11 -0.10 -0.02 0.00 0.02 7 1 -0.37 0.05 -0.34 0.24 -0.02 -0.07 -0.04 0.00 0.01 8 6 0.09 0.02 0.09 0.02 0.07 -0.07 0.00 0.00 0.01 9 1 0.28 0.14 0.10 0.06 0.47 -0.22 -0.05 0.05 -0.02 10 1 -0.01 0.03 0.15 -0.11 0.04 0.33 0.00 0.00 0.05 11 6 -0.13 -0.04 -0.06 0.00 0.00 0.00 0.03 0.01 -0.05 12 1 -0.14 -0.05 -0.08 0.03 0.01 0.03 0.45 0.08 0.27 13 1 -0.09 0.00 -0.08 -0.03 0.00 0.00 -0.43 -0.09 -0.05 14 6 0.13 -0.04 0.06 0.00 0.00 0.00 0.03 -0.01 -0.05 15 1 0.09 0.00 0.08 0.03 0.00 0.00 -0.43 0.09 -0.05 16 1 0.14 -0.05 0.08 -0.03 0.01 -0.03 0.45 -0.09 0.27 10 11 12 A A A Frequencies -- 789.4631 867.7791 896.3489 Red. masses -- 1.2068 1.2974 1.4428 Frc consts -- 0.4432 0.5756 0.6830 IR Inten -- 45.8101 0.7161 1.1291 Raman Activ -- 9.6595 107.7290 4.5559 Depolar (P) -- 0.6680 0.2146 0.7498 Depolar (U) -- 0.8010 0.3534 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 -0.02 -0.02 -0.05 0.02 -0.04 0.02 2 1 -0.14 -0.09 -0.11 -0.32 -0.17 -0.21 0.29 0.13 0.18 3 1 0.36 0.11 0.29 -0.24 -0.04 -0.04 -0.44 -0.11 -0.32 4 6 -0.06 -0.01 -0.04 -0.04 0.04 0.01 0.11 0.03 0.05 5 1 0.37 0.04 0.29 0.04 0.04 0.07 -0.09 -0.01 -0.12 6 6 -0.06 0.01 -0.04 -0.04 -0.04 0.01 -0.11 0.03 -0.05 7 1 0.37 -0.04 0.28 0.04 -0.04 0.07 0.09 -0.01 0.12 8 6 0.01 -0.05 0.00 -0.02 0.02 -0.05 -0.02 -0.04 -0.02 9 1 -0.14 0.09 -0.11 -0.32 0.17 -0.21 -0.29 0.13 -0.18 10 1 0.36 -0.11 0.29 -0.24 0.04 -0.04 0.44 -0.11 0.32 11 6 0.01 -0.01 0.01 0.05 0.06 0.04 0.04 0.02 0.01 12 1 -0.06 0.01 -0.02 0.27 -0.09 0.07 0.11 0.01 0.05 13 1 -0.02 0.00 0.00 0.38 0.06 0.09 -0.01 -0.02 0.03 14 6 0.01 0.01 0.01 0.05 -0.06 0.04 -0.04 0.02 -0.01 15 1 -0.02 0.00 0.00 0.38 -0.06 0.09 0.01 -0.02 -0.03 16 1 -0.06 -0.01 -0.02 0.27 0.09 0.07 -0.11 0.02 -0.05 13 14 15 A A A Frequencies -- 966.4688 1045.1952 1090.2990 Red. masses -- 1.0262 1.7384 1.2141 Frc consts -- 0.5647 1.1189 0.8503 IR Inten -- 0.4612 16.8366 18.8731 Raman Activ -- 7.3563 11.3216 6.4805 Depolar (P) -- 0.6251 0.0495 0.1022 Depolar (U) -- 0.7693 0.0943 0.1854 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.13 0.00 -0.01 -0.02 -0.06 2 1 -0.04 -0.01 -0.02 0.10 -0.27 -0.10 -0.23 -0.10 -0.17 3 1 -0.06 -0.01 -0.02 -0.33 0.15 0.42 0.38 0.03 0.18 4 6 0.00 0.01 0.00 0.07 0.10 -0.01 0.02 -0.03 0.06 5 1 0.02 0.01 0.01 -0.07 0.01 -0.18 -0.35 -0.14 -0.26 6 6 0.00 -0.01 0.00 0.07 -0.10 -0.01 0.02 0.03 0.06 7 1 0.02 -0.01 0.01 -0.07 -0.01 -0.18 -0.35 0.14 -0.26 8 6 0.00 0.00 0.00 -0.04 -0.13 0.00 -0.01 0.02 -0.06 9 1 -0.04 0.01 -0.03 0.10 0.27 -0.10 -0.23 0.10 -0.17 10 1 -0.06 0.01 -0.02 -0.33 -0.15 0.42 0.39 -0.03 0.18 11 6 0.01 0.01 -0.02 0.01 -0.01 0.01 0.01 0.00 0.02 12 1 -0.18 0.43 0.15 -0.10 0.01 -0.05 -0.08 0.03 -0.02 13 1 0.09 -0.42 0.25 -0.10 0.04 -0.04 0.00 0.00 0.01 14 6 0.01 -0.01 -0.02 0.01 0.01 0.01 0.01 0.00 0.02 15 1 0.10 0.42 0.25 -0.10 -0.04 -0.04 0.01 0.00 0.02 16 1 -0.18 -0.43 0.15 -0.10 -0.01 -0.04 -0.07 -0.02 -0.02 16 17 18 A A A Frequencies -- 1097.9223 1116.0265 1145.9203 Red. masses -- 1.1652 1.1511 1.2006 Frc consts -- 0.8276 0.8447 0.9288 IR Inten -- 15.9586 0.6037 12.5730 Raman Activ -- 1.8864 0.4108 0.8700 Depolar (P) -- 0.7495 0.7491 0.7500 Depolar (U) -- 0.8568 0.8565 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.02 0.01 0.00 0.00 0.01 -0.02 0.02 2 1 -0.30 -0.07 -0.13 -0.06 0.00 -0.02 0.20 0.09 0.13 3 1 -0.27 -0.04 -0.16 -0.09 -0.02 -0.08 -0.12 -0.04 -0.14 4 6 -0.02 0.00 0.00 -0.03 0.00 -0.04 -0.06 0.00 -0.06 5 1 -0.02 0.04 0.02 0.20 0.02 0.14 0.43 0.09 0.34 6 6 0.02 0.00 0.00 0.03 0.00 0.04 0.06 0.00 0.06 7 1 0.03 0.04 -0.02 -0.20 0.02 -0.14 -0.43 0.09 -0.34 8 6 -0.05 0.00 -0.02 -0.01 0.00 0.00 -0.01 -0.02 -0.02 9 1 0.30 -0.07 0.14 0.06 0.00 0.02 -0.20 0.09 -0.13 10 1 0.27 -0.04 0.16 0.09 -0.02 0.08 0.12 -0.04 0.14 11 6 0.05 -0.01 0.04 0.04 0.00 -0.05 -0.02 0.01 0.02 12 1 -0.44 0.08 -0.21 0.28 0.07 0.16 -0.08 -0.02 -0.04 13 1 -0.13 0.11 -0.06 -0.54 0.00 -0.12 0.25 -0.01 0.07 14 6 -0.05 -0.01 -0.04 -0.04 0.00 0.05 0.02 0.01 -0.02 15 1 0.13 0.11 0.06 0.54 0.00 0.12 -0.25 -0.01 -0.06 16 1 0.44 0.08 0.21 -0.28 0.07 -0.16 0.08 -0.02 0.04 19 20 21 A A A Frequencies -- 1176.1857 1176.5789 1213.3082 Red. masses -- 1.2924 1.1993 1.4730 Frc consts -- 1.0534 0.9782 1.2776 IR Inten -- 8.6678 51.2536 1.0155 Raman Activ -- 0.8361 1.2131 12.8810 Depolar (P) -- 0.6944 0.5548 0.1317 Depolar (U) -- 0.8197 0.7136 0.2327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 -0.05 0.02 -0.01 0.03 -0.07 0.01 0.04 2 1 0.53 0.07 0.19 -0.26 0.06 -0.04 -0.17 0.26 0.11 3 1 0.31 0.04 0.16 -0.02 -0.03 -0.12 0.28 0.04 -0.01 4 6 0.01 0.01 0.03 0.01 0.02 -0.02 0.07 0.08 -0.05 5 1 0.04 -0.03 0.03 -0.04 0.14 0.03 -0.17 0.46 0.02 6 6 -0.01 0.02 -0.01 0.00 -0.01 -0.03 0.07 -0.08 -0.05 7 1 0.00 0.08 -0.04 -0.06 -0.12 0.00 -0.17 -0.46 0.02 8 6 0.04 -0.02 0.02 0.07 0.00 0.05 -0.07 -0.01 0.04 9 1 -0.19 0.09 -0.10 -0.54 0.01 -0.16 -0.17 -0.26 0.11 10 1 -0.20 0.00 -0.03 -0.22 0.05 -0.20 0.28 -0.04 -0.01 11 6 0.05 -0.02 0.02 0.07 0.00 0.03 -0.02 -0.01 -0.01 12 1 -0.18 0.06 -0.07 -0.37 0.14 -0.15 0.14 -0.06 0.06 13 1 -0.12 0.01 -0.03 -0.38 0.16 -0.12 0.12 -0.06 0.04 14 6 -0.09 -0.01 -0.04 0.02 -0.02 0.01 -0.02 0.01 -0.01 15 1 0.36 0.12 0.10 -0.20 -0.10 -0.07 0.12 0.06 0.05 16 1 0.40 0.14 0.16 -0.14 -0.06 -0.06 0.14 0.06 0.06 22 23 24 A A A Frequencies -- 1230.8941 1349.7513 1387.0340 Red. masses -- 1.5185 1.8542 1.5027 Frc consts -- 1.3556 1.9903 1.7033 IR Inten -- 0.4122 0.6827 0.0019 Raman Activ -- 5.5606 41.4173 1.6321 Depolar (P) -- 0.7500 0.1506 0.7498 Depolar (U) -- 0.8571 0.2618 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.12 -0.01 -0.02 -0.02 -0.05 -0.05 -0.01 0.06 2 1 -0.21 0.18 0.01 0.32 -0.01 0.07 -0.17 0.21 0.11 3 1 0.39 -0.13 -0.31 0.15 0.00 0.03 0.06 0.00 0.02 4 6 0.01 0.08 -0.03 -0.02 0.05 0.03 0.04 0.01 -0.06 5 1 -0.15 0.34 0.03 -0.06 0.20 0.11 0.15 -0.24 -0.16 6 6 -0.01 0.08 0.03 -0.02 -0.05 0.03 -0.04 0.01 0.06 7 1 0.15 0.34 -0.03 -0.06 -0.20 0.11 -0.15 -0.24 0.16 8 6 -0.04 -0.12 0.01 -0.02 0.02 -0.05 0.05 -0.01 -0.06 9 1 0.21 0.18 -0.01 0.32 0.01 0.07 0.17 0.21 -0.11 10 1 -0.39 -0.12 0.31 0.15 0.00 0.03 -0.06 0.00 -0.02 11 6 -0.01 0.00 -0.01 0.02 0.18 0.01 -0.03 0.00 0.10 12 1 0.04 -0.01 0.02 -0.11 0.35 0.02 0.09 -0.35 -0.07 13 1 0.02 -0.01 0.00 -0.05 0.36 -0.09 -0.10 0.36 -0.12 14 6 0.01 0.00 0.01 0.02 -0.18 0.00 0.03 0.00 -0.10 15 1 -0.02 -0.01 0.00 -0.05 -0.36 -0.09 0.10 0.36 0.13 16 1 -0.04 -0.01 -0.02 -0.11 -0.35 0.02 -0.09 -0.35 0.07 25 26 27 A A A Frequencies -- 1401.3667 1438.6466 1597.4745 Red. masses -- 1.4786 1.5595 1.2300 Frc consts -- 1.7109 1.9017 1.8494 IR Inten -- 0.0241 0.4904 2.9589 Raman Activ -- 4.8483 5.5020 5.3708 Depolar (P) -- 0.7500 0.3020 0.7500 Depolar (U) -- 0.8571 0.4639 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.07 0.06 -0.01 -0.07 0.01 0.00 -0.02 2 1 0.21 -0.21 -0.11 0.22 -0.21 -0.11 -0.10 0.34 0.09 3 1 -0.06 0.00 -0.01 -0.02 -0.03 -0.08 -0.20 0.04 0.38 4 6 -0.04 -0.01 0.07 -0.06 0.04 0.07 0.05 -0.06 -0.06 5 1 -0.16 0.27 0.17 -0.21 0.44 0.23 -0.13 0.37 0.10 6 6 0.04 -0.01 -0.07 -0.06 -0.04 0.07 -0.05 -0.06 0.06 7 1 0.16 0.27 -0.17 -0.21 -0.44 0.23 0.13 0.37 -0.10 8 6 -0.05 0.01 0.07 0.06 0.01 -0.07 -0.01 0.00 0.02 9 1 -0.21 -0.21 0.11 0.22 0.21 -0.10 0.10 0.34 -0.09 10 1 0.06 0.00 0.01 -0.02 0.03 -0.08 0.20 0.04 -0.38 11 6 -0.03 0.00 0.08 0.01 -0.09 0.00 0.00 0.00 0.00 12 1 0.17 -0.33 -0.03 -0.07 -0.15 -0.08 -0.01 0.00 -0.01 13 1 -0.08 0.30 -0.10 -0.09 -0.16 0.02 -0.01 -0.01 0.00 14 6 0.03 0.00 -0.08 0.01 0.09 0.01 0.00 0.00 0.00 15 1 0.08 0.30 0.10 -0.09 0.16 0.02 0.01 -0.01 0.00 16 1 -0.17 -0.33 0.02 -0.07 0.15 -0.08 0.01 0.00 0.01 28 29 30 A A A Frequencies -- 1633.0884 1634.1378 1690.3997 Red. masses -- 1.1065 1.8247 1.2487 Frc consts -- 1.7387 2.8709 2.1023 IR Inten -- 2.7741 7.5477 3.6922 Raman Activ -- 4.4588 11.8106 12.2774 Depolar (P) -- 0.7500 0.4566 0.5177 Depolar (U) -- 0.8571 0.6270 0.6822 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.04 0.02 0.02 -0.04 -0.04 2 1 0.00 0.00 0.00 0.07 -0.16 0.00 -0.04 0.34 0.09 3 1 -0.01 0.00 0.00 0.26 -0.06 -0.33 -0.13 0.00 0.31 4 6 0.00 0.00 0.00 -0.03 0.18 0.01 -0.01 0.01 0.01 5 1 -0.01 0.01 0.00 0.20 -0.31 -0.16 0.01 -0.02 0.01 6 6 0.00 0.00 0.00 -0.03 -0.18 0.02 -0.01 -0.01 0.01 7 1 0.00 0.01 0.00 0.20 0.31 -0.16 0.01 0.02 0.01 8 6 0.00 0.00 0.00 -0.03 0.04 0.02 0.02 0.04 -0.04 9 1 -0.01 0.00 0.00 0.07 0.16 0.00 -0.04 -0.34 0.09 10 1 0.01 0.00 0.00 0.26 0.06 -0.32 -0.13 0.00 0.31 11 6 -0.01 -0.07 0.00 0.02 0.01 0.01 0.02 0.08 0.01 12 1 0.01 0.38 0.31 -0.05 -0.15 -0.14 -0.02 -0.25 -0.25 13 1 0.19 0.40 -0.24 -0.13 -0.15 0.07 -0.17 -0.26 0.18 14 6 0.01 -0.07 0.00 0.02 -0.01 0.01 0.02 -0.08 0.01 15 1 -0.19 0.40 0.24 -0.13 0.15 0.08 -0.17 0.26 0.18 16 1 -0.01 0.39 -0.30 -0.05 0.15 -0.14 -0.02 0.26 -0.25 31 32 33 A A A Frequencies -- 1724.7563 1736.2934 3315.6657 Red. masses -- 1.8402 2.0126 1.0595 Frc consts -- 3.2253 3.5749 6.8628 IR Inten -- 2.7507 2.7265 1.8716 Raman Activ -- 16.6431 9.1838 7.3872 Depolar (P) -- 0.7298 0.7500 0.7500 Depolar (U) -- 0.8438 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.05 0.08 -0.09 -0.09 -0.01 0.02 0.01 2 1 0.07 -0.38 -0.09 -0.07 0.40 0.05 0.05 0.07 -0.16 3 1 0.10 0.05 -0.26 -0.16 -0.07 0.35 0.02 -0.30 0.04 4 6 0.04 -0.11 -0.03 -0.09 0.09 0.09 -0.01 -0.01 0.02 5 1 -0.07 0.12 0.04 0.10 -0.36 -0.05 0.15 0.14 -0.21 6 6 0.04 0.11 -0.03 0.09 0.09 -0.09 0.01 -0.01 -0.02 7 1 -0.08 -0.12 0.04 -0.10 -0.36 0.05 -0.15 0.14 0.21 8 6 -0.05 -0.07 0.06 -0.08 -0.08 0.09 0.01 0.02 -0.01 9 1 0.07 0.39 -0.09 0.07 0.39 -0.05 -0.05 0.07 0.16 10 1 0.10 -0.05 -0.27 0.16 -0.07 -0.34 -0.02 -0.30 -0.04 11 6 0.00 0.12 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 12 1 0.04 -0.22 -0.22 0.01 0.00 0.01 0.21 0.22 -0.34 13 1 -0.11 -0.23 0.19 0.01 0.00 0.00 -0.04 0.14 0.25 14 6 0.00 -0.12 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 15 1 -0.11 0.23 0.19 -0.01 0.00 0.00 0.04 0.14 -0.25 16 1 0.04 0.22 -0.21 -0.02 0.00 -0.01 -0.21 0.22 0.34 34 35 36 A A A Frequencies -- 3319.2861 3323.5420 3331.7291 Red. masses -- 1.0706 1.0626 1.0705 Frc consts -- 6.9495 6.9157 7.0014 IR Inten -- 0.8553 11.0766 32.1123 Raman Activ -- 73.4448 77.2973 8.1030 Depolar (P) -- 0.7500 0.5726 0.7500 Depolar (U) -- 0.8571 0.7282 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 -0.04 -0.02 0.01 -0.03 -0.02 2 1 -0.02 -0.02 0.05 -0.10 -0.12 0.28 -0.11 -0.13 0.31 3 1 -0.01 0.22 -0.03 -0.04 0.53 -0.07 -0.03 0.46 -0.06 4 6 0.02 0.02 -0.03 0.01 0.01 -0.01 -0.02 -0.01 0.02 5 1 -0.26 -0.24 0.38 -0.13 -0.12 0.18 0.18 0.17 -0.26 6 6 -0.02 0.02 0.03 0.01 -0.01 -0.01 0.02 -0.01 -0.02 7 1 0.26 -0.24 -0.37 -0.13 0.13 0.19 -0.18 0.17 0.26 8 6 0.00 -0.02 0.00 0.01 0.04 -0.02 -0.01 -0.03 0.02 9 1 0.02 -0.02 -0.04 -0.10 0.13 0.29 0.11 -0.13 -0.31 10 1 0.01 0.21 0.02 -0.04 -0.54 -0.07 0.03 0.45 0.06 11 6 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 12 1 0.17 0.18 -0.27 0.06 0.07 -0.11 0.07 0.07 -0.11 13 1 -0.03 0.11 0.20 -0.01 0.04 0.08 -0.01 0.05 0.10 14 6 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 15 1 0.03 0.11 -0.20 -0.01 -0.05 0.08 0.01 0.05 -0.09 16 1 -0.16 0.17 0.27 0.07 -0.07 -0.11 -0.06 0.07 0.10 37 38 39 A A A Frequencies -- 3334.8280 3348.1348 3395.6502 Red. masses -- 1.0654 1.0901 1.1115 Frc consts -- 6.9808 7.1999 7.5512 IR Inten -- 12.8870 14.2779 0.4611 Raman Activ -- 127.9323 227.2506 57.6925 Depolar (P) -- 0.0866 0.1188 0.7500 Depolar (U) -- 0.1593 0.2123 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.01 0.02 0.00 -0.02 0.02 2 1 -0.01 -0.02 0.04 0.07 0.09 -0.21 0.06 0.07 -0.17 3 1 -0.01 0.13 -0.02 0.01 -0.19 0.02 -0.01 0.14 -0.01 4 6 0.01 0.00 -0.01 0.03 0.03 -0.04 0.00 0.00 0.00 5 1 -0.06 -0.06 0.09 -0.31 -0.30 0.45 0.02 0.02 -0.02 6 6 0.01 0.00 -0.01 0.03 -0.03 -0.04 0.00 0.00 0.00 7 1 -0.06 0.06 0.09 -0.32 0.30 0.46 -0.02 0.02 0.02 8 6 0.00 0.01 0.00 -0.01 -0.01 0.02 0.00 -0.02 -0.02 9 1 -0.01 0.02 0.03 0.07 -0.09 -0.21 -0.06 0.07 0.17 10 1 -0.01 -0.13 -0.01 0.01 0.19 0.02 0.01 0.14 0.01 11 6 0.02 0.05 -0.01 0.00 0.00 0.00 -0.02 0.01 0.06 12 1 -0.26 -0.27 0.41 0.02 0.02 -0.04 0.16 0.18 -0.25 13 1 0.05 -0.19 -0.34 0.00 0.02 0.04 0.06 -0.29 -0.49 14 6 0.02 -0.05 -0.01 0.00 0.00 0.00 0.02 0.01 -0.06 15 1 0.05 0.19 -0.34 0.00 -0.02 0.04 -0.06 -0.29 0.49 16 1 -0.26 0.27 0.41 0.02 -0.02 -0.04 -0.16 0.17 0.25 40 41 42 A A A Frequencies -- 3408.3660 3409.0045 3425.6196 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6125 7.6130 7.7089 IR Inten -- 12.8478 4.8136 20.2097 Raman Activ -- 14.3231 80.8186 37.7180 Depolar (P) -- 0.7500 0.7163 0.6933 Depolar (U) -- 0.8571 0.8347 0.8188 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.04 0.01 0.05 -0.04 0.00 0.01 -0.01 2 1 -0.17 -0.19 0.50 -0.17 -0.19 0.50 -0.04 -0.05 0.12 3 1 0.03 -0.36 0.03 0.03 -0.37 0.04 0.01 -0.08 0.01 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 -0.04 -0.04 0.06 -0.05 -0.05 0.07 -0.01 -0.01 0.01 6 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 7 1 0.04 -0.03 -0.06 -0.05 0.05 0.08 -0.01 0.01 0.01 8 6 -0.01 0.04 0.04 0.01 -0.05 -0.05 0.00 -0.01 -0.01 9 1 0.16 -0.19 -0.48 -0.17 0.20 0.51 -0.04 0.05 0.12 10 1 -0.03 -0.35 -0.03 0.03 0.38 0.04 0.01 0.08 0.01 11 6 -0.01 0.00 0.02 0.00 0.00 0.01 0.02 -0.01 -0.06 12 1 0.07 0.07 -0.11 0.03 0.04 -0.05 -0.18 -0.20 0.28 13 1 0.02 -0.10 -0.16 0.02 -0.07 -0.12 -0.06 0.28 0.48 14 6 0.01 0.00 -0.02 0.00 0.00 0.02 0.02 0.01 -0.06 15 1 -0.02 -0.09 0.16 0.02 0.07 -0.12 -0.06 -0.29 0.48 16 1 -0.07 0.07 0.10 0.03 -0.04 -0.05 -0.18 0.20 0.28 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.02407 497.99379 766.54918 X 0.99975 0.00012 -0.02225 Y -0.00012 1.00000 0.00004 Z 0.02225 -0.00003 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21332 0.17393 0.11299 Rotational constants (GHZ): 4.44491 3.62402 2.35437 1 imaginary frequencies ignored. Zero-point vibrational energy 398731.0 (Joules/Mol) 95.29899 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.79 409.15 466.78 613.99 685.44 (Kelvin) 816.38 962.23 1051.23 1135.86 1248.54 1289.64 1390.53 1503.80 1568.70 1579.66 1605.71 1648.72 1692.27 1692.83 1745.68 1770.98 1941.99 1995.63 2016.25 2069.89 2298.41 2349.65 2351.16 2432.11 2481.54 2498.14 4770.50 4775.71 4781.83 4793.61 4798.07 4817.21 4885.58 4903.87 4904.79 4928.70 Zero-point correction= 0.151869 (Hartree/Particle) Thermal correction to Energy= 0.157557 Thermal correction to Enthalpy= 0.158501 Thermal correction to Gibbs Free Energy= 0.122928 Sum of electronic and zero-point Energies= -231.451339 Sum of electronic and thermal Energies= -231.445651 Sum of electronic and thermal Enthalpies= -231.444707 Sum of electronic and thermal Free Energies= -231.480280 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.868 21.704 74.869 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.091 15.743 9.199 Vibration 1 0.624 1.883 2.473 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.627 1.288 Vibration 4 0.788 1.412 0.869 Vibration 5 0.833 1.302 0.720 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.286407D-56 -56.543017 -130.195108 Total V=0 0.204901D+14 13.311545 30.650964 Vib (Bot) 0.695315D-69 -69.157818 -159.241762 Vib (Bot) 1 0.121051D+01 0.082970 0.191044 Vib (Bot) 2 0.674514D+00 -0.171009 -0.393763 Vib (Bot) 3 0.577890D+00 -0.238155 -0.548372 Vib (Bot) 4 0.409328D+00 -0.387929 -0.893238 Vib (Bot) 5 0.352142D+00 -0.453282 -1.043720 Vib (Bot) 6 0.271934D+00 -0.565536 -1.302196 Vib (V=0) 0.497443D+01 0.696743 1.604310 Vib (V=0) 1 0.180971D+01 0.257609 0.593167 Vib (V=0) 2 0.133962D+01 0.126983 0.292389 Vib (V=0) 3 0.126417D+01 0.101806 0.234416 Vib (V=0) 4 0.114618D+01 0.059253 0.136435 Vib (V=0) 5 0.111156D+01 0.045932 0.105763 Vib (V=0) 6 0.106916D+01 0.029044 0.066877 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140930D+06 5.149004 11.856020 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039652 0.000007325 0.000064737 2 1 -0.000015209 -0.000021173 -0.000003310 3 1 -0.000012136 -0.000001615 0.000009508 4 6 -0.000034372 0.000029583 -0.000030172 5 1 0.000008632 -0.000014806 -0.000002818 6 6 -0.000032441 -0.000087526 0.000044798 7 1 0.000014016 -0.000013807 -0.000002581 8 6 0.000066176 0.000066991 -0.000055041 9 1 -0.000022115 0.000005323 0.000004677 10 1 0.000022636 0.000012718 -0.000021841 11 6 0.000010474 0.000092687 0.000029272 12 1 0.000010315 0.000011021 0.000006415 13 1 -0.000033585 -0.000010409 -0.000002435 14 6 0.000006531 -0.000063828 -0.000001168 15 1 -0.000001966 -0.000025181 -0.000017535 16 1 -0.000026608 0.000012696 -0.000022506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092687 RMS 0.000032985 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000106860 RMS 0.000019464 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07229 0.00229 0.01413 0.01504 0.01851 Eigenvalues --- 0.02140 0.02468 0.02967 0.03364 0.03368 Eigenvalues --- 0.03854 0.03920 0.04370 0.05595 0.06056 Eigenvalues --- 0.06095 0.06480 0.06618 0.06803 0.06935 Eigenvalues --- 0.07562 0.08192 0.09013 0.12005 0.14431 Eigenvalues --- 0.15039 0.17339 0.20690 0.38478 0.39310 Eigenvalues --- 0.39345 0.39536 0.39622 0.39642 0.39765 Eigenvalues --- 0.40465 0.40575 0.40582 0.40861 0.51086 Eigenvalues --- 0.51573 0.55940 Eigenvectors required to have negative eigenvalues: R11 R4 D39 D43 D2 1 0.57693 0.57659 -0.17742 0.17601 -0.16165 D20 R14 D1 D23 R6 1 0.16129 -0.15218 -0.14459 0.14418 0.13810 Angle between quadratic step and forces= 72.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00228667 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02348 0.00001 0.00000 0.00001 0.00001 2.02349 R2 2.03012 0.00000 0.00000 -0.00001 -0.00001 2.03011 R3 2.58887 0.00002 0.00000 0.00008 0.00008 2.58895 R4 4.17638 0.00002 0.00000 -0.00091 -0.00091 4.17547 R5 2.03047 0.00000 0.00000 -0.00001 -0.00001 2.03045 R6 2.63510 0.00001 0.00000 0.00002 0.00002 2.63513 R7 2.03042 0.00002 0.00000 0.00003 0.00003 2.03045 R8 2.58910 -0.00011 0.00000 -0.00015 -0.00015 2.58895 R9 2.02348 0.00001 0.00000 0.00002 0.00002 2.02349 R10 2.03014 -0.00001 0.00000 -0.00002 -0.00002 2.03011 R11 4.17504 0.00001 0.00000 0.00043 0.00043 4.17547 R12 2.02911 -0.00001 0.00000 0.00000 0.00000 2.02912 R13 2.02350 0.00000 0.00000 0.00001 0.00001 2.02351 R14 2.60011 -0.00008 0.00000 -0.00007 -0.00007 2.60004 R15 2.02348 0.00000 0.00000 0.00003 0.00003 2.02351 R16 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 A1 2.00105 0.00000 0.00000 0.00002 0.00002 2.00107 A2 2.10884 0.00001 0.00000 -0.00007 -0.00007 2.10877 A3 1.49899 -0.00001 0.00000 0.00036 0.00036 1.49935 A4 2.09357 0.00000 0.00000 0.00016 0.00016 2.09373 A5 1.80525 -0.00001 0.00000 -0.00008 -0.00008 1.80517 A6 1.77368 0.00001 0.00000 -0.00052 -0.00052 1.77316 A7 2.07529 0.00002 0.00000 0.00018 0.00018 2.07547 A8 2.12025 0.00000 0.00000 -0.00017 -0.00017 2.12008 A9 2.06423 -0.00001 0.00000 0.00004 0.00004 2.06427 A10 2.06417 0.00002 0.00000 0.00010 0.00010 2.06427 A11 2.12018 -0.00003 0.00000 -0.00010 -0.00010 2.12008 A12 2.07542 0.00001 0.00000 0.00005 0.00005 2.07547 A13 2.10866 0.00001 0.00000 0.00011 0.00011 2.10877 A14 2.09399 -0.00003 0.00000 -0.00026 -0.00026 2.09373 A15 1.77249 0.00004 0.00000 0.00068 0.00068 1.77317 A16 2.00100 0.00001 0.00000 0.00007 0.00007 2.00107 A17 1.50006 -0.00003 0.00000 -0.00071 -0.00071 1.49935 A18 1.80499 0.00000 0.00000 0.00018 0.00018 1.80517 A19 1.58762 0.00000 0.00000 0.00092 0.00093 1.58854 A20 1.60232 -0.00001 0.00000 -0.00079 -0.00078 1.60154 A21 1.90469 0.00001 0.00000 0.00020 0.00019 1.90489 A22 2.01013 0.00000 0.00000 -0.00009 -0.00009 2.01004 A23 2.09028 -0.00001 0.00000 -0.00018 -0.00018 2.09010 A24 2.09386 0.00000 0.00000 0.00011 0.00011 2.09397 A25 1.90517 -0.00002 0.00000 -0.00028 -0.00028 1.90489 A26 1.60001 0.00003 0.00000 0.00152 0.00152 1.60154 A27 1.58921 0.00000 0.00000 -0.00068 -0.00068 1.58854 A28 2.09436 -0.00001 0.00000 -0.00038 -0.00038 2.09397 A29 2.08988 0.00000 0.00000 0.00023 0.00023 2.09010 A30 2.01013 0.00000 0.00000 -0.00009 -0.00009 2.01004 D1 -2.79347 -0.00001 0.00000 -0.00051 -0.00051 -2.79398 D2 0.58295 -0.00002 0.00000 -0.00078 -0.00078 0.58217 D3 -0.09247 0.00001 0.00000 -0.00022 -0.00022 -0.09269 D4 -2.99923 0.00000 0.00000 -0.00049 -0.00049 -2.99972 D5 1.88144 0.00000 0.00000 -0.00062 -0.00061 1.88083 D6 -1.02532 -0.00001 0.00000 -0.00089 -0.00088 -1.02620 D7 -1.22788 0.00001 0.00000 0.00453 0.00453 -1.22335 D8 2.91448 0.00001 0.00000 0.00436 0.00436 2.91884 D9 0.90347 0.00001 0.00000 0.00442 0.00442 0.90790 D10 3.05903 0.00001 0.00000 0.00443 0.00443 3.06346 D11 0.91820 0.00001 0.00000 0.00426 0.00426 0.92246 D12 -1.09281 0.00001 0.00000 0.00433 0.00433 -1.08848 D13 0.87780 0.00001 0.00000 0.00451 0.00451 0.88232 D14 -1.26302 0.00001 0.00000 0.00435 0.00435 -1.25868 D15 3.00915 0.00001 0.00000 0.00441 0.00441 3.01356 D16 2.90853 0.00001 0.00000 -0.00005 -0.00005 2.90849 D17 0.00032 0.00001 0.00000 -0.00032 -0.00032 0.00000 D18 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 D19 -2.90788 -0.00001 0.00000 -0.00061 -0.00061 -2.90849 D20 -0.58185 0.00000 0.00000 -0.00032 -0.00032 -0.58217 D21 2.99986 0.00001 0.00000 -0.00013 -0.00014 2.99972 D22 1.02693 -0.00001 0.00000 -0.00072 -0.00072 1.02620 D23 2.79458 0.00000 0.00000 -0.00060 -0.00060 2.79398 D24 0.09310 0.00000 0.00000 -0.00042 -0.00042 0.09269 D25 -1.87982 -0.00001 0.00000 -0.00100 -0.00100 -1.88083 D26 -3.01755 0.00000 0.00000 0.00399 0.00399 -3.01356 D27 1.25461 0.00000 0.00000 0.00407 0.00407 1.25868 D28 -0.88655 -0.00001 0.00000 0.00424 0.00424 -0.88231 D29 -0.91189 0.00000 0.00000 0.00400 0.00400 -0.90789 D30 -2.92291 0.00001 0.00000 0.00407 0.00407 -2.91884 D31 1.21911 0.00000 0.00000 0.00424 0.00424 1.22335 D32 1.08458 0.00001 0.00000 0.00391 0.00391 1.08848 D33 -0.92644 0.00001 0.00000 0.00398 0.00398 -0.92246 D34 -3.06761 0.00000 0.00000 0.00415 0.00415 -3.06346 D35 0.00490 -0.00003 0.00000 -0.00490 -0.00490 0.00000 D36 1.81422 0.00000 0.00000 -0.00336 -0.00336 1.81086 D37 -1.78868 -0.00002 0.00000 -0.00398 -0.00398 -1.79266 D38 1.79636 -0.00002 0.00000 -0.00370 -0.00370 1.79266 D39 -2.67750 0.00000 0.00000 -0.00216 -0.00216 -2.67966 D40 0.00278 -0.00001 0.00000 -0.00278 -0.00278 0.00000 D41 -1.80676 -0.00003 0.00000 -0.00410 -0.00410 -1.81086 D42 0.00257 -0.00001 0.00000 -0.00257 -0.00257 0.00000 D43 2.68285 -0.00002 0.00000 -0.00318 -0.00318 2.67966 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007403 0.001800 NO RMS Displacement 0.002287 0.001200 NO Predicted change in Energy=-5.764611D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-113|Freq|RHF|3-21G|C6H10|PB1611|14-Feb-2014 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,0.4022329559,1.4193801007,0.497643501|H,0.100 2958816,1.0458880258,1.4546751793|H,0.3143118282,2.484026977,0.3840464 964|C,1.2827770404,0.7185342765,-0.2835580251|H,1.8129644605,1.2365120 411,-1.0614409809|C,1.3054336721,-0.6757187768,-0.2842196253|H,1.85242 17192,-1.1753881671,-1.0624120243|C,0.4477740814,-1.4055288953,0.49612 90816|H,0.1329095605,-1.0422768932,1.452933229|H,0.394580711,-2.472454 8003,0.3822708322|C,-1.5172647759,-0.7128911978,-0.2387395159|H,-2.020 0910333,-1.2578438307,0.5378909954|H,-1.3966069603,-1.2421818081,-1.16 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,-0.00002958,0.00003017,-0.00000863,0.00001481,0.00000282,0.00003244,0 .00008753,-0.00004480,-0.00001402,0.00001381,0.00000258,-0.00006618,-0 .00006699,0.00005504,0.00002211,-0.00000532,-0.00000468,-0.00002264,-0 .00001272,0.00002184,-0.00001047,-0.00009269,-0.00002927,-0.00001031,- 0.00001102,-0.00000642,0.00003359,0.00001041,0.00000243,-0.00000653,0. 00006383,0.00000117,0.00000197,0.00002518,0.00001754,0.00002661,-0.000 01270,0.00002251|||@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 14 10:31:38 2014.