Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5304. 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 23-Feb-2016 ****************************************** %chk=H:\Transition structures edit\OTCABTS(G)-BOAT.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(-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 1.38974 -0.00007 -0.41391 H 1.56686 -0.00011 -1.47561 C 1.07001 1.20639 0.17828 H 1.27638 2.12378 -0.34053 H 1.09633 1.28119 1.2496 C 1.06984 -1.20641 0.1784 H 1.09632 -1.28101 1.24969 H 1.27599 -2.12393 -0.34027 C -1.38981 0.00006 -0.41388 H -1.56719 0.00006 -1.47554 C -1.06994 1.20638 0.17843 H -1.27602 2.12396 -0.34014 H -1.09622 1.28076 1.24976 C -1.06991 -1.20634 0.17832 H -1.09585 -1.28091 1.24965 H -1.27619 -2.12383 -0.34035 Add virtual bond connecting atoms C11 and C3 Dist= 4.04D+00. Add virtual bond connecting atoms H13 and H5 Dist= 4.14D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.04D+00. Add virtual bond connecting atoms H15 and H7 Dist= 4.14D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0764 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3815 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3815 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0739 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.1399 calculate D2E/DX2 analytically ! ! R7 R(5,13) 2.1926 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(6,14) 2.1397 calculate D2E/DX2 analytically ! ! R11 R(7,15) 2.1922 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0764 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3815 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4477 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.4508 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 121.6831 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.6339 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8575 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 103.3836 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 114.6818 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 101.0808 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 91.4001 calculate D2E/DX2 analytically ! ! A10 A(3,5,13) 88.5992 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 118.8505 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 119.6382 calculate D2E/DX2 analytically ! ! A13 A(1,6,14) 103.3868 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 114.6819 calculate D2E/DX2 analytically ! ! A15 A(7,6,14) 91.4149 calculate D2E/DX2 analytically ! ! A16 A(8,6,14) 101.0679 calculate D2E/DX2 analytically ! ! A17 A(6,7,15) 88.5861 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 117.4551 calculate D2E/DX2 analytically ! ! A19 A(10,9,14) 117.4502 calculate D2E/DX2 analytically ! ! A20 A(11,9,14) 121.6792 calculate D2E/DX2 analytically ! ! A21 A(3,11,9) 103.3869 calculate D2E/DX2 analytically ! ! A22 A(3,11,12) 101.0615 calculate D2E/DX2 analytically ! ! A23 A(3,11,13) 91.4059 calculate D2E/DX2 analytically ! ! A24 A(9,11,12) 119.6457 calculate D2E/DX2 analytically ! ! A25 A(9,11,13) 118.8419 calculate D2E/DX2 analytically ! ! A26 A(12,11,13) 114.6904 calculate D2E/DX2 analytically ! ! A27 A(5,13,11) 88.5948 calculate D2E/DX2 analytically ! ! A28 A(6,14,9) 103.3922 calculate D2E/DX2 analytically ! ! A29 A(6,14,15) 91.3814 calculate D2E/DX2 analytically ! ! A30 A(6,14,16) 101.0731 calculate D2E/DX2 analytically ! ! A31 A(9,14,15) 118.852 calculate D2E/DX2 analytically ! ! A32 A(9,14,16) 119.64 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 114.6897 calculate D2E/DX2 analytically ! ! A34 A(7,15,14) 88.6176 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -17.4152 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -166.9581 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 93.847 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -176.0093 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 34.4478 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) -64.7471 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 166.9502 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 17.4127 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -93.8377 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -34.4563 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 176.0062 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) 64.7557 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,13) -106.1199 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,13) 102.8854 calculate D2E/DX2 analytically ! ! D15 D(11,3,5,13) 0.0111 calculate D2E/DX2 analytically ! ! D16 D(1,3,11,9) -0.0086 calculate D2E/DX2 analytically ! ! D17 D(1,3,11,12) -124.3832 calculate D2E/DX2 analytically ! ! D18 D(1,3,11,13) 120.1144 calculate D2E/DX2 analytically ! ! D19 D(4,3,11,9) 124.3598 calculate D2E/DX2 analytically ! ! D20 D(4,3,11,12) -0.0149 calculate D2E/DX2 analytically ! ! D21 D(4,3,11,13) -115.5172 calculate D2E/DX2 analytically ! ! D22 D(5,3,11,9) -120.1456 calculate D2E/DX2 analytically ! ! D23 D(5,3,11,12) 115.4797 calculate D2E/DX2 analytically ! ! D24 D(5,3,11,13) -0.0227 calculate D2E/DX2 analytically ! ! D25 D(3,5,13,11) -0.0221 calculate D2E/DX2 analytically ! ! D26 D(1,6,7,15) 106.1415 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,15) -102.8677 calculate D2E/DX2 analytically ! ! D28 D(14,6,7,15) -0.0006 calculate D2E/DX2 analytically ! ! D29 D(1,6,14,9) -0.006 calculate D2E/DX2 analytically ! ! D30 D(1,6,14,15) -120.1333 calculate D2E/DX2 analytically ! ! D31 D(1,6,14,16) 124.3693 calculate D2E/DX2 analytically ! ! D32 D(7,6,14,9) 120.1285 calculate D2E/DX2 analytically ! ! D33 D(7,6,14,15) 0.0013 calculate D2E/DX2 analytically ! ! D34 D(7,6,14,16) -115.4962 calculate D2E/DX2 analytically ! ! D35 D(8,6,14,9) -124.375 calculate D2E/DX2 analytically ! ! D36 D(8,6,14,15) 115.4977 calculate D2E/DX2 analytically ! ! D37 D(8,6,14,16) 0.0003 calculate D2E/DX2 analytically ! ! D38 D(6,7,15,14) 0.0012 calculate D2E/DX2 analytically ! ! D39 D(10,9,11,3) -93.851 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) 17.3952 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) 166.9505 calculate D2E/DX2 analytically ! ! D42 D(14,9,11,3) 64.7518 calculate D2E/DX2 analytically ! ! D43 D(14,9,11,12) 175.9979 calculate D2E/DX2 analytically ! ! D44 D(14,9,11,13) -34.4467 calculate D2E/DX2 analytically ! ! D45 D(10,9,14,6) 93.8563 calculate D2E/DX2 analytically ! ! D46 D(10,9,14,15) -166.9678 calculate D2E/DX2 analytically ! ! D47 D(10,9,14,16) -17.4053 calculate D2E/DX2 analytically ! ! D48 D(11,9,14,6) -64.7474 calculate D2E/DX2 analytically ! ! D49 D(11,9,14,15) 34.4284 calculate D2E/DX2 analytically ! ! D50 D(11,9,14,16) -176.009 calculate D2E/DX2 analytically ! ! D51 D(3,11,13,5) 0.0111 calculate D2E/DX2 analytically ! ! D52 D(9,11,13,5) 106.1464 calculate D2E/DX2 analytically ! ! D53 D(12,11,13,5) -102.8457 calculate D2E/DX2 analytically ! ! D54 D(6,14,15,7) -0.0006 calculate D2E/DX2 analytically ! ! D55 D(9,14,15,7) -106.1297 calculate D2E/DX2 analytically ! ! D56 D(16,14,15,7) 102.8573 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389743 -0.000073 -0.413915 2 1 0 1.566858 -0.000113 -1.475613 3 6 0 1.070010 1.206392 0.178278 4 1 0 1.276376 2.123784 -0.340526 5 1 0 1.096333 1.281190 1.249601 6 6 0 1.069837 -1.206414 0.178398 7 1 0 1.096318 -1.281012 1.249694 8 1 0 1.275991 -2.123928 -0.340266 9 6 0 -1.389811 0.000056 -0.413880 10 1 0 -1.567188 0.000059 -1.475538 11 6 0 -1.069937 1.206384 0.178425 12 1 0 -1.276024 2.123965 -0.340144 13 1 0 -1.096219 1.280757 1.249756 14 6 0 -1.069910 -1.206338 0.178316 15 1 0 -1.095851 -1.280914 1.249652 16 1 0 -1.276185 -2.123825 -0.340351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076370 0.000000 3 C 1.381477 2.106624 0.000000 4 H 2.128146 2.425642 1.073943 0.000000 5 H 2.120144 3.047937 1.074254 1.808559 0.000000 6 C 1.381460 2.106643 2.412805 3.376708 2.708570 7 H 2.120023 3.047853 2.708469 3.762161 2.562202 8 H 2.128174 2.425739 3.376736 4.247712 3.762284 9 C 2.779553 3.141523 2.802966 3.409422 3.254133 10 H 3.141733 3.134046 3.338437 3.726167 4.020202 11 C 2.802932 3.338287 2.139947 2.572181 2.417796 12 H 3.409295 3.725986 2.571882 2.552400 2.977521 13 H 3.253971 4.019980 2.417880 2.978070 2.192552 14 C 2.802803 3.338114 3.224984 4.106576 3.468149 15 H 3.253642 4.019644 3.467778 4.443883 3.371950 16 H 3.409238 3.725838 4.106574 4.955578 4.444200 6 7 8 9 10 6 C 0.000000 7 H 1.074217 0.000000 8 H 1.073939 1.808525 0.000000 9 C 2.802896 3.254144 3.409285 0.000000 10 H 3.338410 4.020237 3.726101 1.076375 0.000000 11 C 3.224937 3.468057 4.106506 1.381439 2.106674 12 H 4.106503 4.444036 4.955540 2.128233 2.425876 13 H 3.467798 3.371925 4.443808 2.119923 3.047823 14 C 2.139747 2.417845 2.571799 1.381455 2.106635 15 H 2.417300 2.192169 2.977271 2.120055 3.047903 16 H 2.571879 2.977810 2.552176 2.128189 2.425741 11 12 13 14 15 11 C 0.000000 12 H 1.073937 0.000000 13 H 1.074230 1.808621 0.000000 14 C 2.412722 3.376714 2.708194 0.000000 15 H 2.708293 3.762062 2.561671 1.074242 0.000000 16 H 3.376679 4.247790 3.761915 1.073940 1.808626 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389743 -0.000073 -0.413915 2 1 0 1.566858 -0.000113 -1.475613 3 6 0 1.070010 1.206392 0.178278 4 1 0 1.276376 2.123784 -0.340526 5 1 0 1.096333 1.281190 1.249601 6 6 0 1.069837 -1.206414 0.178398 7 1 0 1.096318 -1.281012 1.249694 8 1 0 1.275991 -2.123928 -0.340266 9 6 0 -1.389811 0.000056 -0.413880 10 1 0 -1.567188 0.000059 -1.475538 11 6 0 -1.069937 1.206384 0.178425 12 1 0 -1.276024 2.123965 -0.340144 13 1 0 -1.096219 1.280757 1.249756 14 6 0 -1.069910 -1.206338 0.178316 15 1 0 -1.095851 -1.280914 1.249652 16 1 0 -1.276185 -2.123825 -0.340351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349648 3.7589864 2.3802907 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8345986955 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.71D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540470628 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.55D-01 2.42D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 3.36D-02 7.68D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.77D-04 2.47D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.96D-07 9.10D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.43D-10 1.84D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.51D-14 5.10D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 248 with 51 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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17905 -10.17905 -10.17904 -10.17904 -10.16593 Alpha occ. eigenvalues -- -10.16591 -0.80359 -0.75960 -0.69099 -0.63894 Alpha occ. eigenvalues -- -0.56783 -0.52634 -0.48258 -0.45114 -0.43955 Alpha occ. eigenvalues -- -0.39942 -0.38163 -0.37377 -0.35302 -0.34428 Alpha occ. eigenvalues -- -0.33460 -0.23466 -0.20691 Alpha virt. eigenvalues -- 0.00094 0.02223 0.09751 0.11804 0.13196 Alpha virt. eigenvalues -- 0.14515 0.14698 0.17899 0.18951 0.19804 Alpha virt. eigenvalues -- 0.20296 0.23939 0.24200 0.26937 0.33062 Alpha virt. eigenvalues -- 0.36953 0.41461 0.48178 0.50550 0.54230 Alpha virt. eigenvalues -- 0.55707 0.55981 0.57931 0.61236 0.62068 Alpha virt. eigenvalues -- 0.64044 0.64995 0.67849 0.72208 0.74157 Alpha virt. eigenvalues -- 0.78731 0.80565 0.84658 0.86291 0.88311 Alpha virt. eigenvalues -- 0.88544 0.89226 0.90475 0.91757 0.93641 Alpha virt. eigenvalues -- 0.95241 0.96985 0.99362 1.02542 1.13161 Alpha virt. eigenvalues -- 1.15349 1.22143 1.24556 1.29275 1.42462 Alpha virt. eigenvalues -- 1.52179 1.55528 1.56348 1.63386 1.66399 Alpha virt. eigenvalues -- 1.73484 1.77611 1.82359 1.86827 1.91870 Alpha virt. eigenvalues -- 1.97184 2.03280 2.05889 2.07545 2.10074 Alpha virt. eigenvalues -- 2.10206 2.17887 2.19775 2.27047 2.27208 Alpha virt. eigenvalues -- 2.32444 2.33685 2.38861 2.52120 2.53123 Alpha virt. eigenvalues -- 2.59518 2.61011 2.77417 2.82974 2.87282 Alpha virt. eigenvalues -- 2.92557 4.14228 4.27744 4.31846 4.40361 Alpha virt. eigenvalues -- 4.43179 4.54726 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.718071 0.380614 0.575902 -0.025946 -0.035280 0.575879 2 H 0.380614 0.619685 -0.056214 -0.007527 0.006186 -0.056220 3 C 0.575902 -0.056214 5.096525 0.366577 0.372689 -0.041939 4 H -0.025946 -0.007527 0.366577 0.567321 -0.042047 0.005721 5 H -0.035280 0.006186 0.372689 -0.042047 0.574888 -0.009735 6 C 0.575879 -0.056220 -0.041939 0.005721 -0.009735 5.096547 7 H -0.035282 0.006187 -0.009738 -0.000054 0.005325 0.372697 8 H -0.025943 -0.007527 0.005721 -0.000240 -0.000054 0.366579 9 C -0.050089 -0.001401 -0.029075 0.000407 -0.001676 -0.029084 10 H -0.001404 -0.000457 0.000437 0.000077 -0.000072 0.000434 11 C -0.029077 0.000434 0.108832 -0.008859 -0.014688 -0.025137 12 H 0.000407 0.000077 -0.008865 -0.002166 0.001114 0.000257 13 H -0.001680 -0.000072 -0.014684 0.001114 -0.005135 0.001410 14 C -0.029087 0.000435 -0.025132 0.000257 0.001409 0.108878 15 H -0.001681 -0.000072 0.001411 -0.000011 -0.000226 -0.014704 16 H 0.000407 0.000077 0.000257 -0.000002 -0.000011 -0.008871 7 8 9 10 11 12 1 C -0.035282 -0.025943 -0.050089 -0.001404 -0.029077 0.000407 2 H 0.006187 -0.007527 -0.001401 -0.000457 0.000434 0.000077 3 C -0.009738 0.005721 -0.029075 0.000437 0.108832 -0.008865 4 H -0.000054 -0.000240 0.000407 0.000077 -0.008859 -0.002166 5 H 0.005325 -0.000054 -0.001676 -0.000072 -0.014688 0.001114 6 C 0.372697 0.366579 -0.029084 0.000434 -0.025137 0.000257 7 H 0.574887 -0.042046 -0.001676 -0.000072 0.001409 -0.000011 8 H -0.042046 0.567315 0.000407 0.000077 0.000257 -0.000002 9 C -0.001676 0.000407 4.718029 0.380615 0.575916 -0.025943 10 H -0.000072 0.000077 0.380615 0.619694 -0.056222 -0.007525 11 C 0.001409 0.000257 0.575916 -0.056222 5.096493 0.366583 12 H -0.000011 -0.000002 -0.025943 -0.007525 0.366583 0.567293 13 H -0.000226 -0.000011 -0.035287 0.006187 0.372692 -0.042039 14 C -0.014696 -0.008869 0.575877 -0.056220 -0.041920 0.005721 15 H -0.005141 0.001115 -0.035282 0.006187 -0.009740 -0.000054 16 H 0.001115 -0.002168 -0.025944 -0.007525 0.005721 -0.000240 13 14 15 16 1 C -0.001680 -0.029087 -0.001681 0.000407 2 H -0.000072 0.000435 -0.000072 0.000077 3 C -0.014684 -0.025132 0.001411 0.000257 4 H 0.001114 0.000257 -0.000011 -0.000002 5 H -0.005135 0.001409 -0.000226 -0.000011 6 C 0.001410 0.108878 -0.014704 -0.008871 7 H -0.000226 -0.014696 -0.005141 0.001115 8 H -0.000011 -0.008869 0.001115 -0.002168 9 C -0.035287 0.575877 -0.035282 -0.025944 10 H 0.006187 -0.056220 0.006187 -0.007525 11 C 0.372692 -0.041920 -0.009740 0.005721 12 H -0.042039 0.005721 -0.000054 -0.000240 13 H 0.574884 -0.009745 0.005330 -0.000054 14 C -0.009745 5.096508 0.372687 0.366583 15 H 0.005330 0.372687 0.574894 -0.042036 16 H -0.000054 0.366583 -0.042036 0.567302 Mulliken charges: 1 1 C -0.015813 2 H 0.115794 3 C -0.342702 4 H 0.145376 5 H 0.147314 6 C -0.342712 7 H 0.147321 8 H 0.145388 9 C -0.015793 10 H 0.115788 11 C -0.342693 12 H 0.145393 13 H 0.147315 14 C -0.342686 15 H 0.147322 16 H 0.145388 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099981 3 C -0.050013 6 C -0.050002 9 C 0.099995 11 C -0.049985 14 C -0.049976 APT charges: 1 1 C -0.425172 2 H 0.400020 3 C -0.861486 4 H 0.496197 5 H 0.377854 6 C -0.861447 7 H 0.377865 8 H 0.496166 9 C -0.425256 10 H 0.400057 11 C -0.861344 12 H 0.496177 13 H 0.377775 14 C -0.861300 15 H 0.377706 16 H 0.496188 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025152 3 C 0.012565 6 C 0.012584 9 C -0.025199 11 C 0.012607 14 C 0.012594 Electronic spatial extent (au): = 585.5306 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0002 Z= 0.0568 Tot= 0.0568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6469 YY= -35.5366 ZZ= -35.4737 XY= 0.0002 XZ= 0.0007 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7612 YY= 2.3492 ZZ= 2.4120 XY= 0.0002 XZ= 0.0007 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -0.0004 ZZZ= 1.1659 XYY= 0.0004 XXY= 0.0005 XXZ= -2.1631 XZZ= 0.0005 YZZ= -0.0001 YYZ= -1.5954 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.3347 YYYY= -311.9798 ZZZZ= -93.7860 XXXY= 0.0015 XXXZ= 0.0044 YYYX= 0.0003 YYYZ= -0.0003 ZZZX= 0.0013 ZZZY= 0.0000 XXYY= -115.8593 XXZZ= -75.5279 YYZZ= -68.7229 XXYZ= 0.0007 YYXZ= 0.0021 ZZXY= -0.0001 N-N= 2.288345986955D+02 E-N=-1.000089012770D+03 KE= 2.325253719396D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.742 0.003 133.387 0.002 0.003 79.729 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009505977 0.000028515 0.002259674 2 1 0.001039350 -0.000001520 -0.010228174 3 6 -0.002409367 0.002076154 -0.001163536 4 1 0.002856636 0.008253060 -0.003797840 5 1 0.000739799 0.001034400 0.008939693 6 6 -0.002424752 -0.002101210 -0.001186470 7 1 0.000733246 -0.001040621 0.008967410 8 1 0.002868791 -0.008252742 -0.003798808 9 6 -0.009521635 0.000003047 0.002227489 10 1 -0.001038034 0.000002503 -0.010225481 11 6 0.002432198 0.002091642 -0.001164570 12 1 -0.002875333 0.008250602 -0.003793408 13 1 -0.000729095 0.001054666 0.008956317 14 6 0.002451279 -0.002099955 -0.001145114 15 1 -0.000760967 -0.001046199 0.008943852 16 1 -0.002868093 -0.008252342 -0.003791032 ------------------------------------------------------------------- Cartesian Forces: Max 0.010228174 RMS 0.004871187 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012890119 RMS 0.003908888 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03080 0.00197 0.00563 0.00819 0.01037 Eigenvalues --- 0.01100 0.01242 0.01539 0.02304 0.02577 Eigenvalues --- 0.02676 0.02730 0.02814 0.02827 0.03106 Eigenvalues --- 0.04173 0.04584 0.05258 0.05327 0.05428 Eigenvalues --- 0.05974 0.06115 0.06820 0.07175 0.09799 Eigenvalues --- 0.12171 0.12377 0.17199 0.32739 0.33748 Eigenvalues --- 0.37599 0.37981 0.38530 0.38733 0.38796 Eigenvalues --- 0.38818 0.38840 0.39088 0.40205 0.42246 Eigenvalues --- 0.46034 0.54883 Eigenvectors required to have negative eigenvalues: R10 R6 D13 D55 D26 1 0.50984 -0.50983 -0.15705 0.15704 -0.15702 D52 D46 D41 D7 D2 1 0.15700 -0.11658 -0.11658 0.11657 0.11655 RFO step: Lambda0=1.833123946D-09 Lambda=-4.85864132D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02565268 RMS(Int)= 0.00011426 Iteration 2 RMS(Cart)= 0.00009428 RMS(Int)= 0.00004870 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03404 0.01026 0.00000 0.02641 0.02641 2.06045 R2 2.61061 0.01285 0.00000 0.02233 0.02233 2.63295 R3 2.61058 0.01288 0.00000 0.02236 0.02236 2.63294 R4 2.02946 0.00943 0.00000 0.02366 0.02366 2.05312 R5 2.03005 0.00898 0.00000 0.02277 0.02277 2.05282 R6 4.04391 0.00529 0.00000 0.08705 0.08715 4.13106 R7 4.14332 0.00116 0.00000 0.03973 0.03963 4.18295 R8 2.02998 0.00901 0.00000 0.02284 0.02284 2.05281 R9 2.02945 0.00944 0.00000 0.02367 0.02367 2.05312 R10 4.04354 0.00529 0.00000 0.08739 0.08749 4.13102 R11 4.14260 0.00117 0.00000 0.04021 0.04011 4.18271 R12 2.03405 0.01026 0.00000 0.02640 0.02640 2.06045 R13 2.61054 0.01288 0.00000 0.02240 0.02240 2.63294 R14 2.61057 0.01289 0.00000 0.02237 0.02237 2.63294 R15 2.02945 0.00943 0.00000 0.02367 0.02367 2.05312 R16 2.03000 0.00899 0.00000 0.02281 0.02281 2.05281 R17 2.03002 0.00898 0.00000 0.02279 0.02279 2.05281 R18 2.02945 0.00943 0.00000 0.02367 0.02367 2.05312 A1 2.04985 -0.00030 0.00000 -0.00482 -0.00482 2.04503 A2 2.04990 -0.00030 0.00000 -0.00487 -0.00487 2.04504 A3 2.12377 0.00027 0.00000 0.00696 0.00691 2.13068 A4 2.08800 -0.00008 0.00000 0.00024 0.00014 2.08815 A5 2.07446 0.00008 0.00000 0.00019 0.00019 2.07464 A6 1.80438 0.00074 0.00000 0.00564 0.00555 1.80993 A7 2.00158 -0.00028 0.00000 -0.00538 -0.00533 1.99624 A8 1.76419 0.00086 0.00000 0.01479 0.01475 1.77894 A9 1.59523 -0.00112 0.00000 -0.01190 -0.01181 1.58342 A10 1.54635 0.00113 0.00000 0.01191 0.01182 1.55817 A11 2.07433 0.00008 0.00000 0.00029 0.00029 2.07462 A12 2.08808 -0.00008 0.00000 0.00019 0.00009 2.08818 A13 1.80444 0.00074 0.00000 0.00558 0.00550 1.80994 A14 2.00158 -0.00028 0.00000 -0.00536 -0.00532 1.99626 A15 1.59549 -0.00113 0.00000 -0.01213 -0.01204 1.58345 A16 1.76397 0.00086 0.00000 0.01495 0.01491 1.77887 A17 1.54612 0.00113 0.00000 0.01210 0.01202 1.55814 A18 2.04998 -0.00030 0.00000 -0.00491 -0.00490 2.04507 A19 2.04989 -0.00029 0.00000 -0.00483 -0.00483 2.04507 A20 2.12370 0.00026 0.00000 0.00697 0.00693 2.13063 A21 1.80444 0.00073 0.00000 0.00560 0.00551 1.80995 A22 1.76386 0.00087 0.00000 0.01503 0.01499 1.77885 A23 1.59533 -0.00113 0.00000 -0.01197 -0.01189 1.58345 A24 2.08821 -0.00009 0.00000 0.00010 0.00000 2.08821 A25 2.07418 0.00009 0.00000 0.00039 0.00038 2.07457 A26 2.00173 -0.00029 0.00000 -0.00549 -0.00545 1.99628 A27 1.54627 0.00112 0.00000 0.01196 0.01187 1.55815 A28 1.80453 0.00073 0.00000 0.00552 0.00543 1.80997 A29 1.59491 -0.00111 0.00000 -0.01167 -0.01158 1.58332 A30 1.76406 0.00086 0.00000 0.01488 0.01485 1.77891 A31 2.07436 0.00008 0.00000 0.00025 0.00025 2.07461 A32 2.08811 -0.00008 0.00000 0.00018 0.00009 2.08820 A33 2.00171 -0.00029 0.00000 -0.00548 -0.00544 1.99628 A34 1.54667 0.00112 0.00000 0.01169 0.01160 1.55827 D1 -0.30395 -0.00092 0.00000 -0.01632 -0.01631 -0.32026 D2 -2.91397 -0.00025 0.00000 -0.00454 -0.00453 -2.91850 D3 1.63794 0.00062 0.00000 0.00617 0.00614 1.64408 D4 -3.07194 0.00014 0.00000 -0.00694 -0.00691 -3.07885 D5 0.60123 0.00082 0.00000 0.00484 0.00487 0.60610 D6 -1.13005 0.00169 0.00000 0.01555 0.01554 -1.11451 D7 2.91383 0.00026 0.00000 0.00476 0.00475 2.91858 D8 0.30391 0.00093 0.00000 0.01640 0.01639 0.32030 D9 -1.63778 -0.00062 0.00000 -0.00623 -0.00620 -1.64397 D10 -0.60138 -0.00081 0.00000 -0.00462 -0.00465 -0.60602 D11 3.07189 -0.00013 0.00000 0.00703 0.00700 3.07888 D12 1.13020 -0.00169 0.00000 -0.01560 -0.01559 1.11461 D13 -1.85214 -0.00022 0.00000 0.00026 0.00030 -1.85184 D14 1.79569 0.00037 0.00000 0.00992 0.00997 1.80566 D15 0.00019 0.00000 0.00000 -0.00009 -0.00009 0.00010 D16 -0.00015 0.00000 0.00000 0.00002 0.00002 -0.00013 D17 -2.17090 -0.00057 0.00000 -0.00867 -0.00876 -2.17965 D18 2.09639 -0.00012 0.00000 -0.00211 -0.00214 2.09426 D19 2.17049 0.00056 0.00000 0.00877 0.00886 2.17935 D20 -0.00026 0.00000 0.00000 0.00009 0.00009 -0.00017 D21 -2.01616 0.00045 0.00000 0.00665 0.00671 -2.00945 D22 -2.09694 0.00012 0.00000 0.00232 0.00234 -2.09460 D23 2.01550 -0.00044 0.00000 -0.00637 -0.00643 2.00907 D24 -0.00040 0.00000 0.00000 0.00019 0.00019 -0.00021 D25 -0.00039 0.00000 0.00000 0.00018 0.00018 -0.00020 D26 1.85252 0.00021 0.00000 -0.00050 -0.00054 1.85198 D27 -1.79538 -0.00038 0.00000 -0.01005 -0.01010 -1.80548 D28 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D29 -0.00010 0.00000 0.00000 0.00002 0.00003 -0.00008 D30 -2.09672 0.00012 0.00000 0.00222 0.00224 -2.09448 D31 2.17065 0.00057 0.00000 0.00872 0.00881 2.17946 D32 2.09664 -0.00012 0.00000 -0.00225 -0.00227 2.09437 D33 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D34 -2.01579 0.00045 0.00000 0.00645 0.00651 -2.00928 D35 -2.17075 -0.00056 0.00000 -0.00872 -0.00881 -2.17956 D36 2.01582 -0.00045 0.00000 -0.00652 -0.00659 2.00922 D37 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D38 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D39 -1.63801 -0.00062 0.00000 -0.00604 -0.00601 -1.64402 D40 0.30360 0.00093 0.00000 0.01666 0.01664 0.32024 D41 2.91384 0.00026 0.00000 0.00472 0.00471 2.91854 D42 1.13013 -0.00169 0.00000 -0.01551 -0.01550 1.11463 D43 3.07174 -0.00013 0.00000 0.00719 0.00715 3.07890 D44 -0.60121 -0.00081 0.00000 -0.00475 -0.00478 -0.60599 D45 1.63810 0.00062 0.00000 0.00605 0.00602 1.64412 D46 -2.91414 -0.00024 0.00000 -0.00445 -0.00443 -2.91857 D47 -0.30378 -0.00093 0.00000 -0.01646 -0.01644 -0.32022 D48 -1.13006 0.00169 0.00000 0.01554 0.01552 -1.11453 D49 0.60089 0.00083 0.00000 0.00504 0.00507 0.60596 D50 -3.07194 0.00014 0.00000 -0.00697 -0.00694 -3.07888 D51 0.00019 0.00000 0.00000 -0.00009 -0.00009 0.00010 D52 1.85260 0.00021 0.00000 -0.00050 -0.00054 1.85207 D53 -1.79500 -0.00038 0.00000 -0.01032 -0.01037 -1.80537 D54 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D55 -1.85231 -0.00021 0.00000 0.00037 0.00041 -1.85190 D56 1.79520 0.00039 0.00000 0.01025 0.01029 1.80549 Item Value Threshold Converged? Maximum Force 0.012890 0.000450 NO RMS Force 0.003909 0.000300 NO Maximum Displacement 0.081346 0.001800 NO RMS Displacement 0.025663 0.001200 NO Predicted change in Energy=-2.507216D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423059 -0.000054 -0.411863 2 1 0 1.609904 -0.000109 -1.486078 3 6 0 1.093092 1.219054 0.176498 4 1 0 1.317564 2.145501 -0.344765 5 1 0 1.106904 1.299405 1.259738 6 6 0 1.093007 -1.219081 0.176607 7 1 0 1.106750 -1.299289 1.259857 8 1 0 1.317431 -2.145606 -0.344535 9 6 0 -1.423073 0.000044 -0.411769 10 1 0 -1.610071 0.000085 -1.485957 11 6 0 -1.092971 1.219061 0.176693 12 1 0 -1.317428 2.145615 -0.344381 13 1 0 -1.106617 1.299189 1.259950 14 6 0 -1.093036 -1.219036 0.176602 15 1 0 -1.106646 -1.299277 1.259849 16 1 0 -1.317530 -2.145533 -0.344558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090344 0.000000 3 C 1.393296 2.125468 0.000000 4 H 2.149195 2.447795 1.086465 0.000000 5 H 2.140747 3.079164 1.086303 1.826112 0.000000 6 C 1.393290 2.125464 2.438135 3.412135 2.741557 7 H 2.140727 3.079154 2.741516 3.806026 2.598694 8 H 2.149205 2.447820 3.412147 4.291108 3.806063 9 C 2.846133 3.217622 2.857120 3.481174 3.298948 10 H 3.217694 3.219975 3.399519 3.804756 4.075417 11 C 2.857105 3.399517 2.186063 2.634556 2.453343 12 H 3.481195 3.804849 2.634471 2.634992 3.027648 13 H 3.298826 4.075332 2.453367 3.027872 2.213521 14 C 2.857086 3.399437 3.274666 4.171681 3.515034 15 H 3.298789 4.075242 3.514895 4.507558 3.413642 16 H 3.481155 3.804705 4.171696 5.035543 4.507687 6 7 8 9 10 6 C 0.000000 7 H 1.086302 0.000000 8 H 1.086464 1.826120 0.000000 9 C 2.857115 3.298879 3.481192 0.000000 10 H 3.399575 4.075412 3.804878 1.090343 0.000000 11 C 3.274604 3.514840 4.171654 1.393290 2.125488 12 H 4.171667 4.507503 5.035580 2.149228 2.447883 13 H 3.514777 3.413368 4.507438 2.140693 3.079146 14 C 2.186043 2.453353 2.634477 1.393290 2.125484 15 H 2.453225 2.213396 3.027617 2.140716 3.079160 16 H 2.634504 3.027773 2.634961 2.149222 2.447866 11 12 13 14 15 11 C 0.000000 12 H 1.086463 0.000000 13 H 1.086302 1.826131 0.000000 14 C 2.438097 3.412133 2.741402 0.000000 15 H 2.741430 3.805951 2.598466 1.086300 0.000000 16 H 3.412129 4.291148 3.805922 1.086463 1.826128 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423043 -0.000105 -0.411553 2 1 0 1.609888 -0.000166 -1.485768 3 6 0 1.093121 1.219016 0.176808 4 1 0 1.317627 2.145455 -0.344455 5 1 0 1.106936 1.299366 1.260048 6 6 0 1.092946 -1.219119 0.176917 7 1 0 1.106686 -1.299328 1.260167 8 1 0 1.317336 -2.145653 -0.344225 9 6 0 -1.423089 0.000098 -0.411458 10 1 0 -1.610086 0.000147 -1.485646 11 6 0 -1.092942 1.219103 0.177003 12 1 0 -1.317365 2.145665 -0.344070 13 1 0 -1.106585 1.299232 1.260260 14 6 0 -1.093097 -1.218994 0.176912 15 1 0 -1.106709 -1.299235 1.260159 16 1 0 -1.317625 -2.145483 -0.344248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4493277 3.6099056 2.2992169 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7168843300 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.96D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Transition structures edit\OTCABTS(G)-BOAT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000006 0.000017 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543053867 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000814147 0.000001892 0.000434953 2 1 -0.000023217 0.000000013 -0.000523034 3 6 0.000294882 0.000035128 -0.000236367 4 1 0.000270981 0.000374901 -0.000108175 5 1 0.000180397 0.000051828 0.000388706 6 6 0.000295331 -0.000036948 -0.000238791 7 1 0.000180831 -0.000053600 0.000389329 8 1 0.000273275 -0.000374527 -0.000108133 9 6 -0.000817549 -0.000000054 0.000433479 10 1 0.000024529 -0.000000003 -0.000523040 11 6 -0.000290928 0.000035478 -0.000236622 12 1 -0.000274768 0.000374174 -0.000108384 13 1 -0.000179228 0.000057279 0.000389213 14 6 -0.000289029 -0.000035848 -0.000234513 15 1 -0.000186100 -0.000055438 0.000389767 16 1 -0.000273554 -0.000374274 -0.000108389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000817549 RMS 0.000305648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000871988 RMS 0.000220863 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.03080 0.00197 0.00563 0.00817 0.01046 Eigenvalues --- 0.01100 0.01242 0.01539 0.02303 0.02576 Eigenvalues --- 0.02676 0.02735 0.02814 0.02827 0.03106 Eigenvalues --- 0.04172 0.04583 0.05258 0.05327 0.05414 Eigenvalues --- 0.05974 0.06091 0.06820 0.06965 0.09799 Eigenvalues --- 0.12170 0.12376 0.17161 0.32738 0.33747 Eigenvalues --- 0.37599 0.37850 0.38528 0.38733 0.38796 Eigenvalues --- 0.38807 0.38818 0.38878 0.40204 0.42242 Eigenvalues --- 0.46031 0.54602 Eigenvectors required to have negative eigenvalues: R10 R6 D13 D55 D26 1 0.51167 -0.51166 -0.15636 0.15634 -0.15634 D52 D41 D46 D7 D2 1 0.15632 -0.11653 -0.11653 0.11651 0.11649 RFO step: Lambda0=8.511594207D-13 Lambda=-6.54913222D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00507997 RMS(Int)= 0.00000605 Iteration 2 RMS(Cart)= 0.00000733 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06045 0.00051 0.00000 0.00153 0.00153 2.06198 R2 2.63295 0.00052 0.00000 0.00013 0.00013 2.63308 R3 2.63294 0.00052 0.00000 0.00014 0.00014 2.63308 R4 2.05312 0.00043 0.00000 0.00107 0.00107 2.05419 R5 2.05282 0.00039 0.00000 0.00110 0.00110 2.05392 R6 4.13106 0.00087 0.00000 0.03108 0.03108 4.16214 R7 4.18295 0.00027 0.00000 0.01935 0.01935 4.20230 R8 2.05281 0.00039 0.00000 0.00111 0.00111 2.05392 R9 2.05312 0.00043 0.00000 0.00107 0.00107 2.05419 R10 4.13102 0.00087 0.00000 0.03111 0.03111 4.16214 R11 4.18271 0.00027 0.00000 0.01955 0.01955 4.20226 R12 2.06045 0.00051 0.00000 0.00153 0.00153 2.06198 R13 2.63294 0.00052 0.00000 0.00014 0.00014 2.63308 R14 2.63294 0.00052 0.00000 0.00014 0.00014 2.63308 R15 2.05312 0.00043 0.00000 0.00107 0.00107 2.05419 R16 2.05281 0.00039 0.00000 0.00110 0.00110 2.05392 R17 2.05281 0.00039 0.00000 0.00111 0.00111 2.05392 R18 2.05312 0.00043 0.00000 0.00107 0.00107 2.05419 A1 2.04503 -0.00002 0.00000 -0.00054 -0.00055 2.04449 A2 2.04504 -0.00002 0.00000 -0.00054 -0.00055 2.04449 A3 2.13068 0.00001 0.00000 0.00289 0.00288 2.13357 A4 2.08815 -0.00002 0.00000 0.00121 0.00120 2.08935 A5 2.07464 0.00000 0.00000 0.00094 0.00093 2.07557 A6 1.80993 0.00010 0.00000 -0.00286 -0.00286 1.80707 A7 1.99624 -0.00002 0.00000 0.00056 0.00056 1.99680 A8 1.77894 0.00013 0.00000 0.00049 0.00049 1.77944 A9 1.58342 -0.00015 0.00000 -0.00285 -0.00285 1.58057 A10 1.55817 0.00015 0.00000 0.00286 0.00285 1.56102 A11 2.07462 0.00000 0.00000 0.00096 0.00095 2.07557 A12 2.08818 -0.00002 0.00000 0.00119 0.00118 2.08936 A13 1.80994 0.00010 0.00000 -0.00287 -0.00286 1.80707 A14 1.99626 -0.00002 0.00000 0.00055 0.00055 1.99680 A15 1.58345 -0.00015 0.00000 -0.00288 -0.00288 1.58057 A16 1.77887 0.00013 0.00000 0.00055 0.00055 1.77942 A17 1.55814 0.00015 0.00000 0.00288 0.00288 1.56102 A18 2.04507 -0.00002 0.00000 -0.00058 -0.00058 2.04449 A19 2.04507 -0.00002 0.00000 -0.00057 -0.00058 2.04449 A20 2.13063 0.00001 0.00000 0.00293 0.00293 2.13356 A21 1.80995 0.00010 0.00000 -0.00288 -0.00288 1.80707 A22 1.77885 0.00013 0.00000 0.00057 0.00057 1.77942 A23 1.58345 -0.00015 0.00000 -0.00287 -0.00287 1.58058 A24 2.08821 -0.00002 0.00000 0.00115 0.00115 2.08936 A25 2.07457 0.00000 0.00000 0.00101 0.00100 2.07557 A26 1.99628 -0.00002 0.00000 0.00053 0.00052 1.99680 A27 1.55815 0.00015 0.00000 0.00287 0.00287 1.56102 A28 1.80997 0.00009 0.00000 -0.00289 -0.00289 1.80708 A29 1.58332 -0.00015 0.00000 -0.00277 -0.00277 1.58055 A30 1.77891 0.00013 0.00000 0.00052 0.00052 1.77943 A31 2.07461 0.00000 0.00000 0.00098 0.00097 2.07557 A32 2.08820 -0.00002 0.00000 0.00116 0.00116 2.08936 A33 1.99628 -0.00002 0.00000 0.00053 0.00053 1.99680 A34 1.55827 0.00015 0.00000 0.00277 0.00277 1.56104 D1 -0.32026 -0.00014 0.00000 0.00149 0.00149 -0.31877 D2 -2.91850 -0.00004 0.00000 -0.00413 -0.00413 -2.92263 D3 1.64408 0.00008 0.00000 0.00065 0.00065 1.64473 D4 -3.07885 -0.00001 0.00000 -0.00367 -0.00367 -3.08252 D5 0.60610 0.00009 0.00000 -0.00928 -0.00929 0.59681 D6 -1.11451 0.00021 0.00000 -0.00450 -0.00450 -1.11901 D7 2.91858 0.00004 0.00000 0.00407 0.00407 2.92265 D8 0.32030 0.00014 0.00000 -0.00151 -0.00151 0.31878 D9 -1.64397 -0.00008 0.00000 -0.00074 -0.00074 -1.64471 D10 -0.60602 -0.00009 0.00000 0.00923 0.00923 -0.59679 D11 3.07888 0.00002 0.00000 0.00364 0.00364 3.08252 D12 1.11461 -0.00021 0.00000 0.00442 0.00442 1.11903 D13 -1.85184 -0.00003 0.00000 0.00471 0.00471 -1.84714 D14 1.80566 0.00007 0.00000 -0.00081 -0.00081 1.80485 D15 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00002 D16 -0.00013 0.00000 0.00000 0.00011 0.00011 -0.00003 D17 -2.17965 -0.00007 0.00000 -0.00020 -0.00020 -2.17985 D18 2.09426 -0.00003 0.00000 -0.00012 -0.00011 2.09414 D19 2.17935 0.00007 0.00000 0.00045 0.00045 2.17980 D20 -0.00017 0.00000 0.00000 0.00014 0.00014 -0.00003 D21 -2.00945 0.00005 0.00000 0.00022 0.00023 -2.00922 D22 -2.09460 0.00003 0.00000 0.00040 0.00039 -2.09420 D23 2.00907 -0.00004 0.00000 0.00009 0.00009 2.00916 D24 -0.00021 0.00000 0.00000 0.00017 0.00017 -0.00003 D25 -0.00020 0.00000 0.00000 0.00017 0.00017 -0.00003 D26 1.85198 0.00002 0.00000 -0.00481 -0.00481 1.84716 D27 -1.80548 -0.00007 0.00000 0.00068 0.00068 -1.80481 D28 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D29 -0.00008 0.00000 0.00000 0.00006 0.00006 -0.00002 D30 -2.09448 0.00003 0.00000 0.00029 0.00028 -2.09420 D31 2.17946 0.00007 0.00000 0.00034 0.00034 2.17980 D32 2.09437 -0.00003 0.00000 -0.00022 -0.00022 2.09415 D33 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D34 -2.00928 0.00004 0.00000 0.00007 0.00007 -2.00921 D35 -2.17956 -0.00007 0.00000 -0.00028 -0.00028 -2.17985 D36 2.00922 -0.00005 0.00000 -0.00005 -0.00006 2.00917 D37 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D38 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D39 -1.64402 -0.00008 0.00000 -0.00069 -0.00069 -1.64471 D40 0.32024 0.00014 0.00000 -0.00147 -0.00147 0.31878 D41 2.91854 0.00004 0.00000 0.00410 0.00410 2.92265 D42 1.11463 -0.00021 0.00000 0.00440 0.00440 1.11903 D43 3.07890 0.00002 0.00000 0.00362 0.00363 3.08252 D44 -0.60599 -0.00009 0.00000 0.00919 0.00920 -0.59679 D45 1.64412 0.00008 0.00000 0.00062 0.00062 1.64474 D46 -2.91857 -0.00004 0.00000 -0.00407 -0.00407 -2.92265 D47 -0.32022 -0.00014 0.00000 0.00145 0.00145 -0.31877 D48 -1.11453 0.00021 0.00000 -0.00447 -0.00448 -1.11901 D49 0.60596 0.00009 0.00000 -0.00916 -0.00916 0.59679 D50 -3.07888 -0.00001 0.00000 -0.00364 -0.00364 -3.08252 D51 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00002 D52 1.85207 0.00002 0.00000 -0.00490 -0.00490 1.84717 D53 -1.80537 -0.00007 0.00000 0.00057 0.00057 -1.80480 D54 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D55 -1.85190 -0.00002 0.00000 0.00477 0.00477 -1.84714 D56 1.80549 0.00007 0.00000 -0.00066 -0.00066 1.80483 Item Value Threshold Converged? Maximum Force 0.000872 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.016860 0.001800 NO RMS Displacement 0.005082 0.001200 NO Predicted change in Energy=-3.285992D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427418 -0.000044 -0.412023 2 1 0 1.613603 -0.000065 -1.487172 3 6 0 1.101315 1.220077 0.176560 4 1 0 1.326458 2.146993 -0.344756 5 1 0 1.112006 1.300347 1.260426 6 6 0 1.101249 -1.220127 0.176597 7 1 0 1.111918 -1.300356 1.260466 8 1 0 1.326347 -2.147074 -0.344683 9 6 0 -1.427425 0.000034 -0.411876 10 1 0 -1.613725 0.000044 -1.487005 11 6 0 -1.101194 1.220124 0.176698 12 1 0 -1.326345 2.147067 -0.344566 13 1 0 -1.111753 1.300360 1.260568 14 6 0 -1.101259 -1.220078 0.176687 15 1 0 -1.111821 -1.300330 1.260555 16 1 0 -1.326452 -2.147003 -0.344590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091151 0.000000 3 C 1.393365 2.125838 0.000000 4 H 2.150461 2.448964 1.087029 0.000000 5 H 2.141865 3.080903 1.086887 1.827405 0.000000 6 C 1.393364 2.125837 2.440204 3.414678 2.743646 7 H 2.141862 3.080902 2.743638 3.808803 2.600703 8 H 2.150463 2.448968 3.414680 4.294067 3.808809 9 C 2.854842 3.225540 2.868673 3.492536 3.306979 10 H 3.225544 3.227328 3.409893 3.815600 4.082741 11 C 2.868673 3.409905 2.202510 2.650377 2.465594 12 H 3.492541 3.815628 2.650361 2.652803 3.039488 13 H 3.306962 4.082738 2.465602 3.039527 2.223759 14 C 2.868670 3.409887 3.287200 4.183644 3.524992 15 H 3.306961 4.082723 3.524977 4.517329 3.421830 16 H 3.492532 3.815594 4.183644 5.047408 4.517341 6 7 8 9 10 6 C 0.000000 7 H 1.086887 0.000000 8 H 1.087029 1.827407 0.000000 9 C 2.868673 3.306963 3.492541 0.000000 10 H 3.409908 4.082740 3.815631 1.091151 0.000000 11 C 3.287185 3.524945 4.183637 1.393364 2.125839 12 H 4.183637 4.517297 5.047417 2.150464 2.448972 13 H 3.524944 3.421759 4.517296 2.141860 3.080902 14 C 2.202508 2.465598 2.650362 1.393364 2.125839 15 H 2.465578 2.223738 3.039478 2.141863 3.080904 16 H 2.650371 3.039517 2.652799 2.150463 2.448969 11 12 13 14 15 11 C 0.000000 12 H 1.087029 0.000000 13 H 1.086887 1.827407 0.000000 14 C 2.440202 3.414678 2.743632 0.000000 15 H 2.743637 3.808802 2.600690 1.086886 0.000000 16 H 3.414678 4.294069 3.808797 1.087029 1.827406 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427399 -0.000027 -0.411699 2 1 0 1.613584 -0.000047 -1.486848 3 6 0 1.101284 1.220090 0.176884 4 1 0 1.326418 2.147008 -0.344432 5 1 0 1.111974 1.300360 1.260750 6 6 0 1.101243 -1.220114 0.176920 7 1 0 1.111912 -1.300343 1.260790 8 1 0 1.326349 -2.147059 -0.344359 9 6 0 -1.427443 0.000022 -0.411552 10 1 0 -1.613744 0.000030 -1.486682 11 6 0 -1.101225 1.220115 0.177022 12 1 0 -1.326385 2.147056 -0.344242 13 1 0 -1.111785 1.300351 1.260892 14 6 0 -1.101265 -1.220086 0.177011 15 1 0 -1.111826 -1.300339 1.260879 16 1 0 -1.326450 -2.147014 -0.344266 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424737 3.5755292 2.2837553 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2408802873 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Transition structures edit\OTCABTS(G)-BOAT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000003 -0.000023 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543091699 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124060 0.000000499 0.000004334 2 1 -0.000008240 0.000000010 0.000013454 3 6 0.000097368 -0.000013420 -0.000003860 4 1 0.000028962 -0.000022994 0.000014826 5 1 0.000029314 0.000000039 -0.000019770 6 6 0.000097537 0.000012831 -0.000003984 7 1 0.000029452 -0.000000324 -0.000020033 8 1 0.000029379 0.000023040 0.000014860 9 6 -0.000124086 -0.000000008 0.000004537 10 1 0.000008247 -0.000000011 0.000013386 11 6 -0.000096912 -0.000013017 -0.000004201 12 1 -0.000029487 -0.000023015 0.000014818 13 1 -0.000029229 0.000000534 -0.000019797 14 6 -0.000096921 0.000013109 -0.000003823 15 1 -0.000030189 -0.000000256 -0.000019527 16 1 -0.000029254 0.000022984 0.000014779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124086 RMS 0.000041164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168497 RMS 0.000029810 Search for a saddle point. Step number 3 out of a maximum of 100 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 --- -0.03080 0.00197 0.00563 0.00752 0.01044 Eigenvalues --- 0.01100 0.01242 0.01539 0.02303 0.02576 Eigenvalues --- 0.02676 0.02709 0.02814 0.02826 0.03106 Eigenvalues --- 0.04172 0.04583 0.05258 0.05327 0.05361 Eigenvalues --- 0.05974 0.06028 0.06720 0.06819 0.09799 Eigenvalues --- 0.12170 0.12376 0.17079 0.32737 0.33746 Eigenvalues --- 0.37599 0.37855 0.38526 0.38733 0.38796 Eigenvalues --- 0.38808 0.38818 0.38880 0.40204 0.42241 Eigenvalues --- 0.46030 0.54602 Eigenvectors required to have negative eigenvalues: R10 R6 D13 D55 D26 1 0.51152 -0.51147 -0.15660 0.15658 -0.15658 D52 D41 D46 D7 D2 1 0.15656 -0.11672 -0.11672 0.11670 0.11668 RFO step: Lambda0=5.842739487D-13 Lambda=-2.63277457D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00120106 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06198 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R2 2.63308 -0.00002 0.00000 -0.00025 -0.00025 2.63283 R3 2.63308 -0.00002 0.00000 -0.00025 -0.00025 2.63283 R4 2.05419 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R5 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R6 4.16214 0.00017 0.00000 0.00774 0.00774 4.16988 R7 4.20230 0.00005 0.00000 0.00409 0.00409 4.20638 R8 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R9 2.05419 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R10 4.16214 0.00017 0.00000 0.00775 0.00775 4.16988 R11 4.20226 0.00005 0.00000 0.00413 0.00413 4.20638 R12 2.06198 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R13 2.63308 -0.00002 0.00000 -0.00025 -0.00025 2.63283 R14 2.63308 -0.00002 0.00000 -0.00025 -0.00025 2.63283 R15 2.05419 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R16 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R17 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R18 2.05419 -0.00002 0.00000 -0.00007 -0.00007 2.05411 A1 2.04449 0.00002 0.00000 0.00009 0.00009 2.04458 A2 2.04449 0.00002 0.00000 0.00009 0.00009 2.04458 A3 2.13357 -0.00005 0.00000 0.00045 0.00045 2.13402 A4 2.08935 -0.00002 0.00000 0.00023 0.00023 2.08958 A5 2.07557 0.00000 0.00000 0.00030 0.00030 2.07588 A6 1.80707 0.00003 0.00000 -0.00073 -0.00073 1.80634 A7 1.99680 0.00000 0.00000 0.00031 0.00031 1.99711 A8 1.77944 0.00002 0.00000 -0.00001 -0.00001 1.77943 A9 1.58057 -0.00003 0.00000 -0.00089 -0.00089 1.57968 A10 1.56102 0.00003 0.00000 0.00089 0.00089 1.56191 A11 2.07557 0.00000 0.00000 0.00031 0.00031 2.07588 A12 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08958 A13 1.80707 0.00003 0.00000 -0.00073 -0.00073 1.80634 A14 1.99680 0.00000 0.00000 0.00031 0.00031 1.99711 A15 1.58057 -0.00003 0.00000 -0.00089 -0.00089 1.57968 A16 1.77942 0.00002 0.00000 0.00000 0.00000 1.77943 A17 1.56102 0.00003 0.00000 0.00089 0.00089 1.56191 A18 2.04449 0.00002 0.00000 0.00009 0.00009 2.04458 A19 2.04449 0.00002 0.00000 0.00009 0.00009 2.04458 A20 2.13356 -0.00005 0.00000 0.00046 0.00046 2.13402 A21 1.80707 0.00003 0.00000 -0.00073 -0.00073 1.80634 A22 1.77942 0.00002 0.00000 0.00001 0.00001 1.77943 A23 1.58058 -0.00003 0.00000 -0.00089 -0.00089 1.57968 A24 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08958 A25 2.07557 0.00000 0.00000 0.00031 0.00031 2.07588 A26 1.99680 0.00000 0.00000 0.00031 0.00030 1.99711 A27 1.56102 0.00003 0.00000 0.00089 0.00089 1.56191 A28 1.80708 0.00003 0.00000 -0.00073 -0.00073 1.80634 A29 1.58055 -0.00003 0.00000 -0.00087 -0.00087 1.57968 A30 1.77943 0.00002 0.00000 -0.00001 -0.00001 1.77943 A31 2.07557 0.00000 0.00000 0.00031 0.00031 2.07588 A32 2.08936 -0.00002 0.00000 0.00022 0.00022 2.08958 A33 1.99680 0.00000 0.00000 0.00031 0.00031 1.99711 A34 1.56104 0.00003 0.00000 0.00087 0.00087 1.56191 D1 -0.31877 -0.00002 0.00000 0.00101 0.00101 -0.31776 D2 -2.92263 0.00000 0.00000 -0.00080 -0.00080 -2.92343 D3 1.64473 0.00002 0.00000 0.00059 0.00059 1.64532 D4 -3.08252 -0.00001 0.00000 -0.00089 -0.00089 -3.08341 D5 0.59681 0.00002 0.00000 -0.00270 -0.00270 0.59411 D6 -1.11901 0.00003 0.00000 -0.00131 -0.00131 -1.12032 D7 2.92265 0.00000 0.00000 0.00078 0.00078 2.92343 D8 0.31878 0.00002 0.00000 -0.00102 -0.00102 0.31776 D9 -1.64471 -0.00002 0.00000 -0.00061 -0.00061 -1.64532 D10 -0.59679 -0.00002 0.00000 0.00268 0.00268 -0.59411 D11 3.08252 0.00001 0.00000 0.00088 0.00088 3.08341 D12 1.11903 -0.00003 0.00000 0.00129 0.00129 1.12032 D13 -1.84714 -0.00002 0.00000 0.00129 0.00129 -1.84585 D14 1.80485 0.00001 0.00000 -0.00041 -0.00041 1.80444 D15 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D16 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D17 -2.17985 0.00000 0.00000 0.00009 0.00009 -2.17976 D18 2.09414 0.00000 0.00000 -0.00001 -0.00001 2.09413 D19 2.17980 0.00001 0.00000 -0.00003 -0.00003 2.17976 D20 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D21 -2.00922 0.00000 0.00000 -0.00007 -0.00007 -2.00929 D22 -2.09420 0.00000 0.00000 0.00007 0.00007 -2.09413 D23 2.00916 0.00000 0.00000 0.00013 0.00013 2.00929 D24 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D25 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D26 1.84716 0.00002 0.00000 -0.00132 -0.00132 1.84585 D27 -1.80481 -0.00001 0.00000 0.00037 0.00037 -1.80444 D28 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D29 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D30 -2.09420 0.00000 0.00000 0.00006 0.00006 -2.09413 D31 2.17980 0.00000 0.00000 -0.00004 -0.00004 2.17976 D32 2.09415 0.00000 0.00000 -0.00002 -0.00002 2.09413 D33 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D34 -2.00921 0.00000 0.00000 -0.00009 -0.00009 -2.00930 D35 -2.17985 0.00000 0.00000 0.00008 0.00008 -2.17976 D36 2.00917 0.00000 0.00000 0.00012 0.00012 2.00929 D37 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D38 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D39 -1.64471 -0.00002 0.00000 -0.00061 -0.00061 -1.64532 D40 0.31878 0.00002 0.00000 -0.00101 -0.00101 0.31776 D41 2.92265 0.00000 0.00000 0.00079 0.00079 2.92343 D42 1.11903 -0.00003 0.00000 0.00129 0.00129 1.12032 D43 3.08252 0.00001 0.00000 0.00088 0.00088 3.08341 D44 -0.59679 -0.00002 0.00000 0.00268 0.00268 -0.59411 D45 1.64474 0.00002 0.00000 0.00058 0.00058 1.64532 D46 -2.92265 0.00000 0.00000 -0.00079 -0.00079 -2.92343 D47 -0.31877 -0.00002 0.00000 0.00101 0.00101 -0.31776 D48 -1.11901 0.00003 0.00000 -0.00131 -0.00131 -1.12032 D49 0.59679 0.00002 0.00000 -0.00268 -0.00268 0.59411 D50 -3.08252 -0.00001 0.00000 -0.00089 -0.00089 -3.08341 D51 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D52 1.84717 0.00002 0.00000 -0.00133 -0.00133 1.84585 D53 -1.80480 -0.00001 0.00000 0.00036 0.00036 -1.80444 D54 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D55 -1.84714 -0.00002 0.00000 0.00129 0.00129 -1.84585 D56 1.80483 0.00001 0.00000 -0.00039 -0.00039 1.80444 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003878 0.001800 NO RMS Displacement 0.001201 0.001200 NO Predicted change in Energy=-1.316387D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428446 -0.000041 -0.412177 2 1 0 1.614867 -0.000052 -1.487272 3 6 0 1.103364 1.220110 0.176596 4 1 0 1.328497 2.147023 -0.344646 5 1 0 1.113080 1.300200 1.260451 6 6 0 1.103301 -1.220168 0.176611 7 1 0 1.113013 -1.300246 1.260466 8 1 0 1.328387 -2.147099 -0.344621 9 6 0 -1.428451 0.000032 -0.412025 10 1 0 -1.614984 0.000031 -1.487101 11 6 0 -1.103244 1.220166 0.176714 12 1 0 -1.328385 2.147091 -0.344506 13 1 0 -1.112842 1.300259 1.260569 14 6 0 -1.103306 -1.220113 0.176726 15 1 0 -1.112908 -1.300193 1.260583 16 1 0 -1.328494 -2.147031 -0.344483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091138 0.000000 3 C 1.393234 2.125767 0.000000 4 H 2.150450 2.448986 1.086990 0.000000 5 H 2.141907 3.080978 1.086853 1.827525 0.000000 6 C 1.393233 2.125767 2.440278 3.414732 2.743549 7 H 2.141907 3.080978 2.743549 3.808738 2.600447 8 H 2.150450 2.448986 3.414732 4.294122 3.808738 9 C 2.856897 3.227683 2.871436 3.494978 3.308624 10 H 3.227682 3.229851 3.412608 3.818227 4.084338 11 C 2.871437 3.412610 2.206607 2.654099 2.468397 12 H 3.494978 3.818228 2.654099 2.656882 3.042016 13 H 3.308625 4.084340 2.468398 3.042016 2.225922 14 C 2.871437 3.412609 3.289996 4.186060 3.526869 15 H 3.308625 4.084339 3.526870 4.518907 3.423020 16 H 3.494977 3.818227 4.186059 5.049604 4.518905 6 7 8 9 10 6 C 0.000000 7 H 1.086853 0.000000 8 H 1.086990 1.827525 0.000000 9 C 2.871437 3.308624 3.494978 0.000000 10 H 3.412609 4.084338 3.818228 1.091138 0.000000 11 C 3.289996 3.526868 4.186060 1.393234 2.125767 12 H 4.186059 4.518904 5.049604 2.150449 2.448985 13 H 3.526869 3.423019 4.518906 2.141908 3.080979 14 C 2.206608 2.468397 2.654099 1.393234 2.125767 15 H 2.468397 2.225921 3.042014 2.141908 3.080979 16 H 2.654099 3.042017 2.656882 2.150449 2.448985 11 12 13 14 15 11 C 0.000000 12 H 1.086990 0.000000 13 H 1.086853 1.827525 0.000000 14 C 2.440279 3.414733 2.743552 0.000000 15 H 2.743552 3.808741 2.600452 1.086853 0.000000 16 H 3.414733 4.294121 3.808741 1.086990 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428427 -0.000003 -0.411831 2 1 0 1.614847 -0.000009 -1.486926 3 6 0 1.103313 1.220140 0.176942 4 1 0 1.328424 2.147058 -0.344300 5 1 0 1.113028 1.300230 1.260797 6 6 0 1.103313 -1.220138 0.176956 7 1 0 1.113027 -1.300216 1.260812 8 1 0 1.328422 -2.147063 -0.344275 9 6 0 -1.428470 -0.000002 -0.411680 10 1 0 -1.615004 -0.000007 -1.486755 11 6 0 -1.103294 1.220141 0.177059 12 1 0 -1.328458 2.147059 -0.344160 13 1 0 -1.112894 1.300233 1.260915 14 6 0 -1.103295 -1.220138 0.177072 15 1 0 -1.112895 -1.300219 1.260928 16 1 0 -1.328459 -2.147062 -0.344138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421816 3.5671772 2.2803482 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1464029569 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Transition structures edit\OTCABTS(G)-BOAT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000008 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543093070 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008125 -0.000000032 -0.000008758 2 1 -0.000001689 0.000000012 0.000008977 3 6 0.000005094 0.000001049 0.000003253 4 1 0.000000032 -0.000006230 0.000003145 5 1 0.000001019 -0.000000609 -0.000006484 6 6 0.000005077 -0.000001094 0.000003271 7 1 0.000001007 0.000000615 -0.000006555 8 1 0.000000041 0.000006278 0.000003173 9 6 -0.000008027 -0.000000094 -0.000008707 10 1 0.000001706 0.000000010 0.000008968 11 6 -0.000005124 0.000000987 0.000003203 12 1 -0.000000049 -0.000006240 0.000003159 13 1 -0.000001015 -0.000000618 -0.000006502 14 6 -0.000005148 -0.000000950 0.000003215 15 1 -0.000001027 0.000000632 -0.000006532 16 1 -0.000000020 0.000006283 0.000003176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008977 RMS 0.000004501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009133 RMS 0.000002874 Search for a saddle point. Step number 4 out of a maximum of 100 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 --- -0.03080 0.00197 0.00563 0.00748 0.01043 Eigenvalues --- 0.01100 0.01242 0.01539 0.02303 0.02576 Eigenvalues --- 0.02676 0.02707 0.02814 0.02826 0.03106 Eigenvalues --- 0.04172 0.04583 0.05258 0.05327 0.05368 Eigenvalues --- 0.05974 0.06038 0.06747 0.06819 0.09798 Eigenvalues --- 0.12170 0.12376 0.17084 0.32737 0.33746 Eigenvalues --- 0.37599 0.37846 0.38526 0.38733 0.38796 Eigenvalues --- 0.38796 0.38818 0.38870 0.40204 0.42241 Eigenvalues --- 0.46030 0.54584 Eigenvectors required to have negative eigenvalues: R10 R6 D13 D55 D26 1 0.51145 -0.51140 -0.15668 0.15667 -0.15667 D52 D46 D41 D7 D2 1 0.15664 -0.11677 -0.11677 0.11675 0.11673 RFO step: Lambda0=6.938893904D-17 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06193 R2 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R3 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R4 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R5 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R6 4.16988 0.00001 0.00000 0.00034 0.00034 4.17022 R7 4.20638 0.00000 0.00000 0.00015 0.00015 4.20654 R8 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R9 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R10 4.16988 0.00001 0.00000 0.00034 0.00034 4.17022 R11 4.20638 0.00000 0.00000 0.00015 0.00015 4.20654 R12 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06193 R13 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R14 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R15 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R16 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R17 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R18 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A2 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A3 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13401 A4 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A5 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A6 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A7 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A8 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A9 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A10 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A11 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A12 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A13 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A14 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A15 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A16 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A17 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A18 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A19 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A20 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13402 A21 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A22 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A23 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A24 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A25 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A26 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A27 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A28 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A29 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A30 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A31 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A32 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A33 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A34 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 D1 -0.31776 0.00000 0.00000 0.00005 0.00005 -0.31772 D2 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D3 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D4 -3.08341 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D5 0.59411 0.00000 0.00000 -0.00012 -0.00012 0.59399 D6 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D7 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D8 0.31776 0.00000 0.00000 -0.00005 -0.00005 0.31772 D9 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D10 -0.59411 0.00000 0.00000 0.00012 0.00012 -0.59399 D11 3.08341 0.00000 0.00000 0.00004 0.00004 3.08345 D12 1.12032 0.00000 0.00000 0.00006 0.00006 1.12038 D13 -1.84585 0.00000 0.00000 0.00005 0.00005 -1.84579 D14 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D18 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D19 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D22 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D23 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 1.84585 0.00000 0.00000 -0.00006 -0.00006 1.84579 D27 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80442 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D31 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D32 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.00930 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D35 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D36 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D40 0.31776 0.00000 0.00000 -0.00005 -0.00005 0.31772 D41 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D42 1.12032 0.00000 0.00000 0.00006 0.00006 1.12038 D43 3.08341 0.00000 0.00000 0.00004 0.00004 3.08345 D44 -0.59411 0.00000 0.00000 0.00012 0.00012 -0.59399 D45 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D46 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D47 -0.31776 0.00000 0.00000 0.00005 0.00005 -0.31772 D48 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D49 0.59411 0.00000 0.00000 -0.00013 -0.00013 0.59399 D50 -3.08341 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 1.84585 0.00000 0.00000 -0.00006 -0.00006 1.84579 D53 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80442 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -1.84585 0.00000 0.00000 0.00005 0.00005 -1.84579 D56 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000171 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-3.418271D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0911 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R4 R(3,4) 1.087 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,11) 2.2066 -DE/DX = 0.0 ! ! R7 R(5,13) 2.2259 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0869 -DE/DX = 0.0 ! ! R9 R(6,8) 1.087 -DE/DX = 0.0 ! ! R10 R(6,14) 2.2066 -DE/DX = 0.0 ! ! R11 R(7,15) 2.2259 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0911 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3932 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3932 -DE/DX = 0.0 ! ! R15 R(11,12) 1.087 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0869 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0869 -DE/DX = 0.0 ! ! R18 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.1457 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.1457 -DE/DX = 0.0 ! ! A3 A(3,1,6) 122.2702 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.7242 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.939 -DE/DX = 0.0 ! ! A6 A(1,3,11) 103.4958 -DE/DX = 0.0 ! ! A7 A(4,3,5) 114.4258 -DE/DX = 0.0 ! ! A8 A(4,3,11) 101.9536 -DE/DX = 0.0 ! ! A9 A(5,3,11) 90.5091 -DE/DX = 0.0 ! ! A10 A(3,5,13) 89.4909 -DE/DX = 0.0 ! ! A11 A(1,6,7) 118.939 -DE/DX = 0.0 ! ! A12 A(1,6,8) 119.7242 -DE/DX = 0.0 ! ! A13 A(1,6,14) 103.4958 -DE/DX = 0.0 ! ! A14 A(7,6,8) 114.4259 -DE/DX = 0.0 ! ! A15 A(7,6,14) 90.5091 -DE/DX = 0.0 ! ! A16 A(8,6,14) 101.9536 -DE/DX = 0.0 ! ! A17 A(6,7,15) 89.4909 -DE/DX = 0.0 ! ! A18 A(10,9,11) 117.1456 -DE/DX = 0.0 ! ! A19 A(10,9,14) 117.1456 -DE/DX = 0.0 ! ! A20 A(11,9,14) 122.2703 -DE/DX = 0.0 ! ! A21 A(3,11,9) 103.4958 -DE/DX = 0.0 ! ! A22 A(3,11,12) 101.9536 -DE/DX = 0.0 ! ! A23 A(3,11,13) 90.5091 -DE/DX = 0.0 ! ! A24 A(9,11,12) 119.7242 -DE/DX = 0.0 ! ! A25 A(9,11,13) 118.9391 -DE/DX = 0.0 ! ! A26 A(12,11,13) 114.4258 -DE/DX = 0.0 ! ! A27 A(5,13,11) 89.4909 -DE/DX = 0.0 ! ! A28 A(6,14,9) 103.4958 -DE/DX = 0.0 ! ! A29 A(6,14,15) 90.5091 -DE/DX = 0.0 ! ! A30 A(6,14,16) 101.9536 -DE/DX = 0.0 ! ! A31 A(9,14,15) 118.9391 -DE/DX = 0.0 ! ! A32 A(9,14,16) 119.7242 -DE/DX = 0.0 ! ! A33 A(15,14,16) 114.4258 -DE/DX = 0.0 ! ! A34 A(7,15,14) 89.4909 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.2066 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -167.5004 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 94.2699 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -176.6662 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 34.04 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) -64.1898 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 167.5004 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.2066 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -94.2698 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -34.04 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 176.6662 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) 64.1898 -DE/DX = 0.0 ! ! D13 D(1,3,5,13) -105.7593 -DE/DX = 0.0 ! ! D14 D(4,3,5,13) 103.3868 -DE/DX = 0.0 ! ! D15 D(11,3,5,13) 0.0 -DE/DX = 0.0 ! ! D16 D(1,3,11,9) 0.0 -DE/DX = 0.0 ! ! D17 D(1,3,11,12) -124.891 -DE/DX = 0.0 ! ! D18 D(1,3,11,13) 119.985 -DE/DX = 0.0 ! ! D19 D(4,3,11,9) 124.8911 -DE/DX = 0.0 ! ! D20 D(4,3,11,12) 0.0001 -DE/DX = 0.0 ! ! D21 D(4,3,11,13) -115.1239 -DE/DX = 0.0 ! ! D22 D(5,3,11,9) -119.9849 -DE/DX = 0.0 ! ! D23 D(5,3,11,12) 115.1241 -DE/DX = 0.0 ! ! D24 D(5,3,11,13) 0.0001 -DE/DX = 0.0 ! ! D25 D(3,5,13,11) 0.0001 -DE/DX = 0.0 ! ! D26 D(1,6,7,15) 105.7593 -DE/DX = 0.0 ! ! D27 D(8,6,7,15) -103.3867 -DE/DX = 0.0 ! ! D28 D(14,6,7,15) 0.0001 -DE/DX = 0.0 ! ! D29 D(1,6,14,9) -0.0001 -DE/DX = 0.0 ! ! D30 D(1,6,14,15) -119.985 -DE/DX = 0.0 ! ! D31 D(1,6,14,16) 124.891 -DE/DX = 0.0 ! ! D32 D(7,6,14,9) 119.9848 -DE/DX = 0.0 ! ! D33 D(7,6,14,15) -0.0002 -DE/DX = 0.0 ! ! D34 D(7,6,14,16) -115.1241 -DE/DX = 0.0 ! ! D35 D(8,6,14,9) -124.8912 -DE/DX = 0.0 ! ! D36 D(8,6,14,15) 115.1239 -DE/DX = 0.0 ! ! D37 D(8,6,14,16) -0.0001 -DE/DX = 0.0 ! ! D38 D(6,7,15,14) -0.0002 -DE/DX = 0.0 ! ! D39 D(10,9,11,3) -94.2698 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) 18.2065 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 167.5004 -DE/DX = 0.0 ! ! D42 D(14,9,11,3) 64.1898 -DE/DX = 0.0 ! ! D43 D(14,9,11,12) 176.6661 -DE/DX = 0.0 ! ! D44 D(14,9,11,13) -34.04 -DE/DX = 0.0 ! ! D45 D(10,9,14,6) 94.2699 -DE/DX = 0.0 ! ! D46 D(10,9,14,15) -167.5004 -DE/DX = 0.0 ! ! D47 D(10,9,14,16) -18.2065 -DE/DX = 0.0 ! ! D48 D(11,9,14,6) -64.1897 -DE/DX = 0.0 ! ! D49 D(11,9,14,15) 34.04 -DE/DX = 0.0 ! ! D50 D(11,9,14,16) -176.6661 -DE/DX = 0.0 ! ! D51 D(3,11,13,5) 0.0 -DE/DX = 0.0 ! ! D52 D(9,11,13,5) 105.7592 -DE/DX = 0.0 ! ! D53 D(12,11,13,5) -103.3869 -DE/DX = 0.0 ! ! D54 D(6,14,15,7) 0.0001 -DE/DX = 0.0 ! ! D55 D(9,14,15,7) -105.7591 -DE/DX = 0.0 ! ! D56 D(16,14,15,7) 103.3869 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428446 -0.000041 -0.412177 2 1 0 1.614867 -0.000052 -1.487272 3 6 0 1.103364 1.220110 0.176596 4 1 0 1.328497 2.147023 -0.344646 5 1 0 1.113080 1.300200 1.260451 6 6 0 1.103301 -1.220168 0.176611 7 1 0 1.113013 -1.300246 1.260466 8 1 0 1.328387 -2.147099 -0.344621 9 6 0 -1.428451 0.000032 -0.412025 10 1 0 -1.614984 0.000031 -1.487101 11 6 0 -1.103244 1.220166 0.176714 12 1 0 -1.328385 2.147091 -0.344506 13 1 0 -1.112842 1.300259 1.260569 14 6 0 -1.103306 -1.220113 0.176726 15 1 0 -1.112908 -1.300193 1.260583 16 1 0 -1.328494 -2.147031 -0.344483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091138 0.000000 3 C 1.393234 2.125767 0.000000 4 H 2.150450 2.448986 1.086990 0.000000 5 H 2.141907 3.080978 1.086853 1.827525 0.000000 6 C 1.393233 2.125767 2.440278 3.414732 2.743549 7 H 2.141907 3.080978 2.743549 3.808738 2.600447 8 H 2.150450 2.448986 3.414732 4.294122 3.808738 9 C 2.856897 3.227683 2.871436 3.494978 3.308624 10 H 3.227682 3.229851 3.412608 3.818227 4.084338 11 C 2.871437 3.412610 2.206607 2.654099 2.468397 12 H 3.494978 3.818228 2.654099 2.656882 3.042016 13 H 3.308625 4.084340 2.468398 3.042016 2.225922 14 C 2.871437 3.412609 3.289996 4.186060 3.526869 15 H 3.308625 4.084339 3.526870 4.518907 3.423020 16 H 3.494977 3.818227 4.186059 5.049604 4.518905 6 7 8 9 10 6 C 0.000000 7 H 1.086853 0.000000 8 H 1.086990 1.827525 0.000000 9 C 2.871437 3.308624 3.494978 0.000000 10 H 3.412609 4.084338 3.818228 1.091138 0.000000 11 C 3.289996 3.526868 4.186060 1.393234 2.125767 12 H 4.186059 4.518904 5.049604 2.150449 2.448985 13 H 3.526869 3.423019 4.518906 2.141908 3.080979 14 C 2.206608 2.468397 2.654099 1.393234 2.125767 15 H 2.468397 2.225921 3.042014 2.141908 3.080979 16 H 2.654099 3.042017 2.656882 2.150449 2.448985 11 12 13 14 15 11 C 0.000000 12 H 1.086990 0.000000 13 H 1.086853 1.827525 0.000000 14 C 2.440279 3.414733 2.743552 0.000000 15 H 2.743552 3.808741 2.600452 1.086853 0.000000 16 H 3.414733 4.294121 3.808741 1.086990 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428427 -0.000003 -0.411831 2 1 0 1.614847 -0.000009 -1.486926 3 6 0 1.103313 1.220140 0.176942 4 1 0 1.328424 2.147058 -0.344300 5 1 0 1.113028 1.300230 1.260797 6 6 0 1.103313 -1.220138 0.176956 7 1 0 1.113027 -1.300216 1.260812 8 1 0 1.328422 -2.147063 -0.344275 9 6 0 -1.428470 -0.000002 -0.411680 10 1 0 -1.615004 -0.000007 -1.486755 11 6 0 -1.103294 1.220141 0.177059 12 1 0 -1.328458 2.147059 -0.344160 13 1 0 -1.112894 1.300233 1.260915 14 6 0 -1.103295 -1.220138 0.177072 15 1 0 -1.112895 -1.300219 1.260928 16 1 0 -1.328459 -2.147062 -0.344138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421816 3.5671772 2.2803482 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52545 -0.47615 -0.44913 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36756 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00841 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67154 0.70485 0.72811 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94168 0.95472 0.98041 1.01384 1.09304 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21871 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53109 1.53250 1.60701 1.64514 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81254 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96338 2.01947 2.05462 2.05797 2.06410 Alpha virt. eigenvalues -- 2.07096 2.13701 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50913 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58140 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.723801 0.377111 0.566544 -0.025869 -0.035404 0.566544 2 H 0.377111 0.617641 -0.054237 -0.007039 0.005751 -0.054237 3 C 0.566544 -0.054237 5.092619 0.364835 0.370465 -0.042818 4 H -0.025869 -0.007039 0.364835 0.567531 -0.041537 0.005211 5 H -0.035404 0.005751 0.370465 -0.041537 0.575632 -0.008936 6 C 0.566544 -0.054237 -0.042818 0.005211 -0.008936 5.092618 7 H -0.035404 0.005751 -0.008936 -0.000054 0.005001 0.370465 8 H -0.025869 -0.007039 0.005211 -0.000208 -0.000054 0.364835 9 C -0.041572 -0.001129 -0.023317 0.000375 -0.001341 -0.023317 10 H -0.001129 -0.000315 0.000339 0.000054 -0.000051 0.000339 11 C -0.023317 0.000339 0.107710 -0.007184 -0.013112 -0.021191 12 H 0.000375 0.000054 -0.007184 -0.001472 0.000861 0.000207 13 H -0.001341 -0.000051 -0.013112 0.000861 -0.003861 0.001183 14 C -0.023317 0.000339 -0.021191 0.000207 0.001183 0.107710 15 H -0.001341 -0.000051 0.001183 -0.000008 -0.000174 -0.013112 16 H 0.000375 0.000054 0.000207 -0.000002 -0.000008 -0.007184 7 8 9 10 11 12 1 C -0.035404 -0.025869 -0.041572 -0.001129 -0.023317 0.000375 2 H 0.005751 -0.007039 -0.001129 -0.000315 0.000339 0.000054 3 C -0.008936 0.005211 -0.023317 0.000339 0.107710 -0.007184 4 H -0.000054 -0.000208 0.000375 0.000054 -0.007184 -0.001472 5 H 0.005001 -0.000054 -0.001341 -0.000051 -0.013112 0.000861 6 C 0.370465 0.364835 -0.023317 0.000339 -0.021191 0.000207 7 H 0.575632 -0.041537 -0.001341 -0.000051 0.001183 -0.000008 8 H -0.041537 0.567531 0.000375 0.000054 0.000207 -0.000002 9 C -0.001341 0.000375 4.723801 0.377111 0.566544 -0.025869 10 H -0.000051 0.000054 0.377111 0.617641 -0.054237 -0.007039 11 C 0.001183 0.000207 0.566544 -0.054237 5.092619 0.364835 12 H -0.000008 -0.000002 -0.025869 -0.007039 0.364835 0.567531 13 H -0.000174 -0.000008 -0.035404 0.005751 0.370465 -0.041537 14 C -0.013112 -0.007184 0.566544 -0.054237 -0.042818 0.005211 15 H -0.003861 0.000861 -0.035404 0.005751 -0.008936 -0.000054 16 H 0.000861 -0.001472 -0.025869 -0.007039 0.005211 -0.000208 13 14 15 16 1 C -0.001341 -0.023317 -0.001341 0.000375 2 H -0.000051 0.000339 -0.000051 0.000054 3 C -0.013112 -0.021191 0.001183 0.000207 4 H 0.000861 0.000207 -0.000008 -0.000002 5 H -0.003861 0.001183 -0.000174 -0.000008 6 C 0.001183 0.107710 -0.013112 -0.007184 7 H -0.000174 -0.013112 -0.003861 0.000861 8 H -0.000008 -0.007184 0.000861 -0.001472 9 C -0.035404 0.566544 -0.035404 -0.025869 10 H 0.005751 -0.054237 0.005751 -0.007039 11 C 0.370465 -0.042818 -0.008936 0.005211 12 H -0.041537 0.005211 -0.000054 -0.000208 13 H 0.575632 -0.008936 0.005000 -0.000054 14 C -0.008936 5.092618 0.370465 0.364835 15 H 0.005000 0.370465 0.575632 -0.041537 16 H -0.000054 0.364835 -0.041537 0.567531 Mulliken charges: 1 1 C -0.020187 2 H 0.117058 3 C -0.338319 4 H 0.144298 5 H 0.145585 6 C -0.338318 7 H 0.145585 8 H 0.144298 9 C -0.020187 10 H 0.117058 11 C -0.338319 12 H 0.144298 13 H 0.145585 14 C -0.338318 15 H 0.145585 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.096871 3 C -0.048436 6 C -0.048435 9 C 0.096871 11 C -0.048436 14 C -0.048435 Electronic spatial extent (au): = 605.5341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4845 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= 0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5963 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= 0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= 0.0000 ZZZ= 1.2144 XYY= -0.0001 XXY= 0.0000 XXZ= -2.5295 XZZ= 0.0003 YZZ= 0.0000 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1289 YYYY= -319.1253 ZZZZ= -94.8292 XXXY= 0.0000 XXXZ= 0.0105 YYYX= 0.0000 YYYZ= 0.0006 ZZZX= 0.0075 ZZZY= 0.0006 XXYY= -119.4760 XXZZ= -79.0143 YYZZ= -70.2661 XXYZ= 0.0002 YYXZ= 0.0026 ZZXY= 0.0000 N-N= 2.251464029569D+02 E-N=-9.924401969186D+02 KE= 2.321693639994D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RB3LYP|6-31G(d)|C6H10|LH2213|23-Feb -2016|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity||Titl e Card Required||0,1|C,1.4284460061,-0.0000410687,-0.4121765848|H,1.61 48665166,-0.0000520608,-1.4872716982|C,1.103363541,1.2201095458,0.1765 964429|H,1.3284972127,2.1470227076,-0.3446455246|H,1.113079812,1.30020 01165,1.2604513057|C,1.1033011803,-1.2201681285,0.1766105986|H,1.11301 30771,-1.3002464262,1.2604664647|H,1.3283873032,-2.147098939,-0.344620 5016|C,-1.4284506542,0.000032121,-0.4120250037|H,-1.6149841998,0.00003 12991,-1.4871005897|C,-1.1032439443,1.2201663751,0.176713544|H,-1.3283 846425,2.1470905126,-0.3445058377|H,-1.1128416956,1.3002588245,1.26056 93707|C,-1.1033063231,-1.2201126164,0.1767263101|H,-1.1129083177,-1.30 01933034,1.2605829606|H,-1.3284943918,-2.1470306591,-0.3444834372||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-234.5430931|RMSD=7.134e-009|RMSF=4 .501e-006|Dipole=0.0000014,-0.0000022,0.0241262|Quadrupole=-3.4172063, 1.7245731,1.6926331,0.0001312,0.0002696,-0.0000003|PG=C01 [X(C6H10)]|| @ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 1 minutes 56.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 23 14:23:09 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition structures edit\OTCABTS(G)-BOAT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4284460061,-0.0000410687,-0.4121765848 H,0,1.6148665166,-0.0000520608,-1.4872716982 C,0,1.103363541,1.2201095458,0.1765964429 H,0,1.3284972127,2.1470227076,-0.3446455246 H,0,1.113079812,1.3002001165,1.2604513057 C,0,1.1033011803,-1.2201681285,0.1766105986 H,0,1.1130130771,-1.3002464262,1.2604664647 H,0,1.3283873032,-2.147098939,-0.3446205016 C,0,-1.4284506542,0.000032121,-0.4120250037 H,0,-1.6149841998,0.0000312991,-1.4871005897 C,0,-1.1032439443,1.2201663751,0.176713544 H,0,-1.3283846425,2.1470905126,-0.3445058377 H,0,-1.1128416956,1.3002588245,1.2605693707 C,0,-1.1033063231,-1.2201126164,0.1767263101 H,0,-1.1129083177,-1.3001933034,1.2605829606 H,0,-1.3284943918,-2.1470306591,-0.3444834372 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0911 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3932 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.087 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0869 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.2066 calculate D2E/DX2 analytically ! ! R7 R(5,13) 2.2259 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0869 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.087 calculate D2E/DX2 analytically ! ! R10 R(6,14) 2.2066 calculate D2E/DX2 analytically ! ! R11 R(7,15) 2.2259 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0911 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3932 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.087 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0869 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0869 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.1457 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.1457 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 122.2702 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.7242 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.939 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 103.4958 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 114.4258 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 101.9536 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 90.5091 calculate D2E/DX2 analytically ! ! A10 A(3,5,13) 89.4909 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 118.939 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 119.7242 calculate D2E/DX2 analytically ! ! A13 A(1,6,14) 103.4958 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 114.4259 calculate D2E/DX2 analytically ! ! A15 A(7,6,14) 90.5091 calculate D2E/DX2 analytically ! ! A16 A(8,6,14) 101.9536 calculate D2E/DX2 analytically ! ! A17 A(6,7,15) 89.4909 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 117.1456 calculate D2E/DX2 analytically ! ! A19 A(10,9,14) 117.1456 calculate D2E/DX2 analytically ! ! A20 A(11,9,14) 122.2703 calculate D2E/DX2 analytically ! ! A21 A(3,11,9) 103.4958 calculate D2E/DX2 analytically ! ! A22 A(3,11,12) 101.9536 calculate D2E/DX2 analytically ! ! A23 A(3,11,13) 90.5091 calculate D2E/DX2 analytically ! ! A24 A(9,11,12) 119.7242 calculate D2E/DX2 analytically ! ! A25 A(9,11,13) 118.9391 calculate D2E/DX2 analytically ! ! A26 A(12,11,13) 114.4258 calculate D2E/DX2 analytically ! ! A27 A(5,13,11) 89.4909 calculate D2E/DX2 analytically ! ! A28 A(6,14,9) 103.4958 calculate D2E/DX2 analytically ! ! A29 A(6,14,15) 90.5091 calculate D2E/DX2 analytically ! ! A30 A(6,14,16) 101.9536 calculate D2E/DX2 analytically ! ! A31 A(9,14,15) 118.9391 calculate D2E/DX2 analytically ! ! A32 A(9,14,16) 119.7242 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 114.4258 calculate D2E/DX2 analytically ! ! A34 A(7,15,14) 89.4909 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.2066 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -167.5004 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 94.2699 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -176.6662 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 34.04 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) -64.1898 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 167.5004 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 18.2066 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -94.2698 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -34.04 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 176.6662 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) 64.1898 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,13) -105.7593 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,13) 103.3868 calculate D2E/DX2 analytically ! ! D15 D(11,3,5,13) 0.0 calculate D2E/DX2 analytically ! ! D16 D(1,3,11,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(1,3,11,12) -124.891 calculate D2E/DX2 analytically ! ! D18 D(1,3,11,13) 119.985 calculate D2E/DX2 analytically ! ! D19 D(4,3,11,9) 124.8911 calculate D2E/DX2 analytically ! ! D20 D(4,3,11,12) 0.0001 calculate D2E/DX2 analytically ! ! D21 D(4,3,11,13) -115.1239 calculate D2E/DX2 analytically ! ! D22 D(5,3,11,9) -119.9849 calculate D2E/DX2 analytically ! ! D23 D(5,3,11,12) 115.1241 calculate D2E/DX2 analytically ! ! D24 D(5,3,11,13) 0.0001 calculate D2E/DX2 analytically ! ! D25 D(3,5,13,11) 0.0001 calculate D2E/DX2 analytically ! ! D26 D(1,6,7,15) 105.7593 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,15) -103.3867 calculate D2E/DX2 analytically ! ! D28 D(14,6,7,15) 0.0001 calculate D2E/DX2 analytically ! ! D29 D(1,6,14,9) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(1,6,14,15) -119.985 calculate D2E/DX2 analytically ! ! D31 D(1,6,14,16) 124.891 calculate D2E/DX2 analytically ! ! D32 D(7,6,14,9) 119.9848 calculate D2E/DX2 analytically ! ! D33 D(7,6,14,15) -0.0002 calculate D2E/DX2 analytically ! ! D34 D(7,6,14,16) -115.1241 calculate D2E/DX2 analytically ! ! D35 D(8,6,14,9) -124.8912 calculate D2E/DX2 analytically ! ! D36 D(8,6,14,15) 115.1239 calculate D2E/DX2 analytically ! ! D37 D(8,6,14,16) -0.0001 calculate D2E/DX2 analytically ! ! D38 D(6,7,15,14) -0.0002 calculate D2E/DX2 analytically ! ! D39 D(10,9,11,3) -94.2698 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) 18.2065 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) 167.5004 calculate D2E/DX2 analytically ! ! D42 D(14,9,11,3) 64.1898 calculate D2E/DX2 analytically ! ! D43 D(14,9,11,12) 176.6661 calculate D2E/DX2 analytically ! ! D44 D(14,9,11,13) -34.04 calculate D2E/DX2 analytically ! ! D45 D(10,9,14,6) 94.2699 calculate D2E/DX2 analytically ! ! D46 D(10,9,14,15) -167.5004 calculate D2E/DX2 analytically ! ! D47 D(10,9,14,16) -18.2065 calculate D2E/DX2 analytically ! ! D48 D(11,9,14,6) -64.1897 calculate D2E/DX2 analytically ! ! D49 D(11,9,14,15) 34.04 calculate D2E/DX2 analytically ! ! D50 D(11,9,14,16) -176.6661 calculate D2E/DX2 analytically ! ! D51 D(3,11,13,5) 0.0 calculate D2E/DX2 analytically ! ! D52 D(9,11,13,5) 105.7592 calculate D2E/DX2 analytically ! ! D53 D(12,11,13,5) -103.3869 calculate D2E/DX2 analytically ! ! D54 D(6,14,15,7) 0.0001 calculate D2E/DX2 analytically ! ! D55 D(9,14,15,7) -105.7591 calculate D2E/DX2 analytically ! ! D56 D(16,14,15,7) 103.3869 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428446 -0.000041 -0.412177 2 1 0 1.614867 -0.000052 -1.487272 3 6 0 1.103364 1.220110 0.176596 4 1 0 1.328497 2.147023 -0.344646 5 1 0 1.113080 1.300200 1.260451 6 6 0 1.103301 -1.220168 0.176611 7 1 0 1.113013 -1.300246 1.260466 8 1 0 1.328387 -2.147099 -0.344621 9 6 0 -1.428451 0.000032 -0.412025 10 1 0 -1.614984 0.000031 -1.487101 11 6 0 -1.103244 1.220166 0.176714 12 1 0 -1.328385 2.147091 -0.344506 13 1 0 -1.112842 1.300259 1.260569 14 6 0 -1.103306 -1.220113 0.176726 15 1 0 -1.112908 -1.300193 1.260583 16 1 0 -1.328494 -2.147031 -0.344483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091138 0.000000 3 C 1.393234 2.125767 0.000000 4 H 2.150450 2.448986 1.086990 0.000000 5 H 2.141907 3.080978 1.086853 1.827525 0.000000 6 C 1.393233 2.125767 2.440278 3.414732 2.743549 7 H 2.141907 3.080978 2.743549 3.808738 2.600447 8 H 2.150450 2.448986 3.414732 4.294122 3.808738 9 C 2.856897 3.227683 2.871436 3.494978 3.308624 10 H 3.227682 3.229851 3.412608 3.818227 4.084338 11 C 2.871437 3.412610 2.206607 2.654099 2.468397 12 H 3.494978 3.818228 2.654099 2.656882 3.042016 13 H 3.308625 4.084340 2.468398 3.042016 2.225922 14 C 2.871437 3.412609 3.289996 4.186060 3.526869 15 H 3.308625 4.084339 3.526870 4.518907 3.423020 16 H 3.494977 3.818227 4.186059 5.049604 4.518905 6 7 8 9 10 6 C 0.000000 7 H 1.086853 0.000000 8 H 1.086990 1.827525 0.000000 9 C 2.871437 3.308624 3.494978 0.000000 10 H 3.412609 4.084338 3.818228 1.091138 0.000000 11 C 3.289996 3.526868 4.186060 1.393234 2.125767 12 H 4.186059 4.518904 5.049604 2.150449 2.448985 13 H 3.526869 3.423019 4.518906 2.141908 3.080979 14 C 2.206608 2.468397 2.654099 1.393234 2.125767 15 H 2.468397 2.225921 3.042014 2.141908 3.080979 16 H 2.654099 3.042017 2.656882 2.150449 2.448985 11 12 13 14 15 11 C 0.000000 12 H 1.086990 0.000000 13 H 1.086853 1.827525 0.000000 14 C 2.440279 3.414733 2.743552 0.000000 15 H 2.743552 3.808741 2.600452 1.086853 0.000000 16 H 3.414733 4.294121 3.808741 1.086990 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428427 -0.000003 -0.411831 2 1 0 1.614847 -0.000009 -1.486926 3 6 0 1.103313 1.220140 0.176942 4 1 0 1.328424 2.147058 -0.344300 5 1 0 1.113028 1.300230 1.260797 6 6 0 1.103313 -1.220138 0.176956 7 1 0 1.113027 -1.300216 1.260812 8 1 0 1.328422 -2.147063 -0.344275 9 6 0 -1.428470 -0.000002 -0.411680 10 1 0 -1.615004 -0.000007 -1.486755 11 6 0 -1.103294 1.220141 0.177059 12 1 0 -1.328458 2.147059 -0.344160 13 1 0 -1.112894 1.300233 1.260915 14 6 0 -1.103295 -1.220138 0.177072 15 1 0 -1.112895 -1.300219 1.260928 16 1 0 -1.328459 -2.147062 -0.344138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421816 3.5671772 2.2803482 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1464029569 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Transition structures edit\OTCABTS(G)-BOAT.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=19626819. 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(RB3LYP) = -234.543093070 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.28D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.11D-14 4.38D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 262 with 51 vectors. Isotropic polarizability for W= 0.000000 69.67 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52545 -0.47615 -0.44913 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36756 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00841 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67154 0.70485 0.72811 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94168 0.95472 0.98041 1.01384 1.09304 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21871 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53109 1.53250 1.60701 1.64514 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81254 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96338 2.01947 2.05462 2.05797 2.06410 Alpha virt. eigenvalues -- 2.07096 2.13701 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50913 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58140 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.723802 0.377111 0.566544 -0.025869 -0.035404 0.566544 2 H 0.377111 0.617641 -0.054237 -0.007039 0.005751 -0.054237 3 C 0.566544 -0.054237 5.092619 0.364835 0.370465 -0.042818 4 H -0.025869 -0.007039 0.364835 0.567531 -0.041537 0.005211 5 H -0.035404 0.005751 0.370465 -0.041537 0.575632 -0.008936 6 C 0.566544 -0.054237 -0.042818 0.005211 -0.008936 5.092619 7 H -0.035404 0.005751 -0.008936 -0.000054 0.005001 0.370465 8 H -0.025869 -0.007039 0.005211 -0.000208 -0.000054 0.364835 9 C -0.041572 -0.001129 -0.023317 0.000375 -0.001341 -0.023317 10 H -0.001129 -0.000315 0.000339 0.000054 -0.000051 0.000339 11 C -0.023317 0.000339 0.107710 -0.007184 -0.013112 -0.021191 12 H 0.000375 0.000054 -0.007184 -0.001472 0.000861 0.000207 13 H -0.001341 -0.000051 -0.013112 0.000861 -0.003861 0.001183 14 C -0.023317 0.000339 -0.021191 0.000207 0.001183 0.107710 15 H -0.001341 -0.000051 0.001183 -0.000008 -0.000174 -0.013112 16 H 0.000375 0.000054 0.000207 -0.000002 -0.000008 -0.007184 7 8 9 10 11 12 1 C -0.035404 -0.025869 -0.041572 -0.001129 -0.023317 0.000375 2 H 0.005751 -0.007039 -0.001129 -0.000315 0.000339 0.000054 3 C -0.008936 0.005211 -0.023317 0.000339 0.107710 -0.007184 4 H -0.000054 -0.000208 0.000375 0.000054 -0.007184 -0.001472 5 H 0.005001 -0.000054 -0.001341 -0.000051 -0.013112 0.000861 6 C 0.370465 0.364835 -0.023317 0.000339 -0.021191 0.000207 7 H 0.575632 -0.041537 -0.001341 -0.000051 0.001183 -0.000008 8 H -0.041537 0.567531 0.000375 0.000054 0.000207 -0.000002 9 C -0.001341 0.000375 4.723802 0.377111 0.566544 -0.025869 10 H -0.000051 0.000054 0.377111 0.617641 -0.054237 -0.007039 11 C 0.001183 0.000207 0.566544 -0.054237 5.092619 0.364835 12 H -0.000008 -0.000002 -0.025869 -0.007039 0.364835 0.567531 13 H -0.000174 -0.000008 -0.035404 0.005751 0.370465 -0.041537 14 C -0.013112 -0.007184 0.566544 -0.054237 -0.042818 0.005211 15 H -0.003861 0.000861 -0.035404 0.005751 -0.008936 -0.000054 16 H 0.000861 -0.001472 -0.025869 -0.007039 0.005211 -0.000208 13 14 15 16 1 C -0.001341 -0.023317 -0.001341 0.000375 2 H -0.000051 0.000339 -0.000051 0.000054 3 C -0.013112 -0.021191 0.001183 0.000207 4 H 0.000861 0.000207 -0.000008 -0.000002 5 H -0.003861 0.001183 -0.000174 -0.000008 6 C 0.001183 0.107710 -0.013112 -0.007184 7 H -0.000174 -0.013112 -0.003861 0.000861 8 H -0.000008 -0.007184 0.000861 -0.001472 9 C -0.035404 0.566544 -0.035404 -0.025869 10 H 0.005751 -0.054237 0.005751 -0.007039 11 C 0.370465 -0.042818 -0.008936 0.005211 12 H -0.041537 0.005211 -0.000054 -0.000208 13 H 0.575632 -0.008936 0.005000 -0.000054 14 C -0.008936 5.092619 0.370465 0.364835 15 H 0.005000 0.370465 0.575632 -0.041537 16 H -0.000054 0.364835 -0.041537 0.567531 Mulliken charges: 1 1 C -0.020188 2 H 0.117058 3 C -0.338319 4 H 0.144298 5 H 0.145585 6 C -0.338319 7 H 0.145585 8 H 0.144298 9 C -0.020188 10 H 0.117058 11 C -0.338319 12 H 0.144298 13 H 0.145585 14 C -0.338319 15 H 0.145585 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.096871 3 C -0.048435 6 C -0.048435 9 C 0.096871 11 C -0.048435 14 C -0.048435 APT charges: 1 1 C -0.122107 2 H 0.004151 3 C 0.081462 4 H -0.008569 5 H -0.013915 6 C 0.081462 7 H -0.013915 8 H -0.008569 9 C -0.122106 10 H 0.004151 11 C 0.081462 12 H -0.008569 13 H -0.013915 14 C 0.081462 15 H -0.013915 16 H -0.008569 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.117955 3 C 0.058978 6 C 0.058978 9 C -0.117955 11 C 0.058978 14 C 0.058977 Electronic spatial extent (au): = 605.5341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4845 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= 0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5963 YY= 2.3196 ZZ= 2.2767 XY= 0.0000 XZ= 0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= 0.0000 ZZZ= 1.2144 XYY= -0.0001 XXY= 0.0000 XXZ= -2.5295 XZZ= 0.0003 YZZ= 0.0000 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1289 YYYY= -319.1253 ZZZZ= -94.8292 XXXY= 0.0000 XXXZ= 0.0105 YYYX= 0.0000 YYYZ= 0.0006 ZZZX= 0.0075 ZZZY= 0.0006 XXYY= -119.4760 XXZZ= -79.0143 YYZZ= -70.2661 XXYZ= 0.0002 YYXZ= 0.0026 ZZXY= 0.0000 N-N= 2.251464029569D+02 E-N=-9.924401965609D+02 KE= 2.321693639399D+02 Exact polarizability: 72.801 0.000 80.964 -0.001 0.000 55.245 Approx polarizability: 124.884 0.000 140.152 -0.002 0.000 81.668 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 --- -530.3729 -8.3397 -0.0004 0.0004 0.0007 15.4633 Low frequencies --- 17.6058 135.6165 261.7078 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5755497 1.2073701 0.5198183 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 -- -530.3729 135.5606 261.7078 Red. masses -- 9.1579 2.2437 6.7704 Frc consts -- 1.5178 0.0243 0.2732 IR Inten -- 0.3356 0.0000 0.2876 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 0.04 0.00 0.14 0.00 -0.03 2 1 0.00 0.02 0.00 0.00 0.19 0.00 0.20 0.00 -0.01 3 6 0.43 -0.03 -0.01 -0.01 -0.04 0.16 0.35 0.01 0.01 4 1 0.20 0.01 -0.02 0.04 0.04 0.33 0.28 0.02 0.01 5 1 -0.15 -0.03 -0.02 -0.11 -0.22 0.17 0.14 -0.02 0.01 6 6 -0.43 -0.03 0.01 0.01 -0.04 -0.16 0.35 -0.01 0.01 7 1 0.15 -0.03 0.02 0.11 -0.22 -0.17 0.14 0.02 0.01 8 1 -0.20 0.01 0.02 -0.04 0.04 -0.33 0.28 -0.02 0.01 9 6 0.00 0.06 0.00 0.00 -0.04 0.00 -0.14 0.00 -0.03 10 1 0.00 0.02 0.00 0.00 -0.19 0.00 -0.20 0.00 -0.01 11 6 -0.43 -0.03 -0.01 -0.01 0.04 -0.16 -0.35 0.01 0.01 12 1 -0.20 0.01 -0.02 0.04 -0.04 -0.33 -0.28 0.02 0.01 13 1 0.15 -0.03 -0.02 -0.11 0.22 -0.17 -0.14 -0.02 0.01 14 6 0.43 -0.03 0.01 0.01 0.04 0.16 -0.35 -0.01 0.01 15 1 -0.15 -0.03 0.02 0.11 0.22 0.17 -0.14 0.02 0.01 16 1 0.20 0.01 0.02 -0.04 -0.04 0.33 -0.28 -0.02 0.01 4 5 6 A A A Frequencies -- 339.3102 384.8927 401.5926 Red. masses -- 4.4914 2.0935 1.7250 Frc consts -- 0.3047 0.1827 0.1639 IR Inten -- 0.0000 6.2909 1.9957 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 -0.15 0.00 -0.01 0.03 0.00 -0.12 2 1 0.00 0.17 0.00 -0.53 0.00 -0.08 0.11 0.00 -0.10 3 6 0.21 0.16 0.05 0.07 0.00 0.09 -0.01 -0.09 0.03 4 1 0.24 0.15 0.04 0.02 0.00 0.08 0.02 0.04 0.28 5 1 0.21 0.16 0.05 0.25 -0.05 0.09 -0.08 -0.37 0.05 6 6 -0.21 0.16 -0.05 0.07 0.00 0.09 -0.01 0.09 0.03 7 1 -0.21 0.16 -0.05 0.25 0.05 0.09 -0.08 0.37 0.05 8 1 -0.24 0.15 -0.04 0.02 0.00 0.08 0.02 -0.04 0.28 9 6 0.00 -0.13 0.00 -0.15 0.00 0.01 0.03 0.00 0.12 10 1 0.00 -0.17 0.00 -0.53 0.00 0.08 0.11 0.00 0.10 11 6 0.21 -0.16 -0.05 0.07 0.00 -0.09 -0.01 0.09 -0.03 12 1 0.24 -0.15 -0.04 0.02 0.00 -0.08 0.02 -0.04 -0.28 13 1 0.21 -0.16 -0.05 0.25 0.05 -0.09 -0.08 0.37 -0.05 14 6 -0.21 -0.16 0.05 0.07 0.00 -0.09 -0.01 -0.09 -0.03 15 1 -0.21 -0.16 0.05 0.25 -0.05 -0.09 -0.08 -0.37 -0.05 16 1 -0.24 -0.15 0.04 0.02 0.00 -0.08 0.02 0.04 -0.28 7 8 9 A A A Frequencies -- 403.9673 437.1339 747.4831 Red. masses -- 2.0927 1.8402 1.4066 Frc consts -- 0.2012 0.2072 0.4630 IR Inten -- 0.1505 0.0655 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.12 -0.11 0.00 0.08 -0.13 0.00 0.00 2 1 0.49 0.00 0.17 -0.30 0.00 0.05 0.23 0.00 0.06 3 6 -0.04 0.04 -0.05 0.03 0.09 -0.02 0.00 0.03 -0.01 4 1 0.07 -0.02 -0.12 -0.01 -0.03 -0.25 0.38 0.02 0.13 5 1 -0.17 0.19 -0.06 0.11 0.32 -0.04 -0.22 -0.08 -0.01 6 6 -0.04 -0.04 -0.05 0.03 -0.09 -0.02 0.00 -0.03 -0.01 7 1 -0.17 -0.19 -0.06 0.11 -0.32 -0.04 -0.22 0.08 -0.01 8 1 0.07 0.02 -0.12 -0.01 0.03 -0.25 0.38 -0.02 0.13 9 6 -0.16 0.00 0.12 0.11 0.00 0.08 0.13 0.00 0.00 10 1 -0.49 0.00 0.17 0.30 0.00 0.05 -0.23 0.00 0.06 11 6 0.04 0.04 -0.05 -0.03 0.09 -0.02 0.00 0.03 -0.01 12 1 -0.07 -0.02 -0.12 0.01 -0.03 -0.25 -0.38 0.02 0.13 13 1 0.17 0.19 -0.06 -0.11 0.32 -0.04 0.22 -0.08 -0.01 14 6 0.04 -0.04 -0.05 -0.03 -0.09 -0.02 0.00 -0.03 -0.01 15 1 0.17 -0.19 -0.06 -0.11 -0.32 -0.04 0.22 0.08 -0.01 16 1 -0.07 0.02 -0.12 0.01 0.03 -0.25 -0.38 -0.02 0.13 10 11 12 A A A Frequencies -- 769.4342 783.1865 831.6975 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5062 0.3999 0.4469 IR Inten -- 39.6954 1.6993 23.3347 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 2 1 -0.35 0.00 -0.08 0.00 0.06 0.00 0.00 -0.07 0.00 3 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 4 1 -0.39 0.01 -0.06 -0.28 -0.07 -0.19 0.38 -0.06 0.02 5 1 0.14 0.03 0.02 0.30 0.19 0.03 0.30 0.05 0.02 6 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 7 1 0.14 -0.03 0.02 -0.30 0.19 -0.03 -0.30 0.05 -0.02 8 1 -0.39 -0.01 -0.06 0.28 -0.07 0.19 -0.38 -0.06 -0.02 9 6 0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 10 1 -0.35 0.00 0.08 0.00 0.06 0.00 0.00 -0.07 0.00 11 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 12 1 -0.39 -0.01 0.06 0.28 -0.07 -0.19 -0.38 -0.06 0.02 13 1 0.14 -0.03 -0.02 -0.30 0.19 0.03 -0.30 0.05 0.02 14 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 15 1 0.14 0.03 -0.02 0.30 0.19 -0.03 0.30 0.05 -0.02 16 1 -0.39 0.01 0.06 -0.28 -0.07 0.19 0.38 -0.06 -0.02 13 14 15 A A A Frequencies -- 864.9125 960.6789 981.9106 Red. masses -- 1.1888 1.0636 1.2357 Frc consts -- 0.5240 0.5783 0.7020 IR Inten -- 0.0000 0.0000 2.4282 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 -0.01 2 1 0.00 -0.11 0.00 0.00 -0.22 0.00 0.27 0.00 0.06 3 6 0.00 0.02 -0.06 0.01 0.01 -0.03 0.04 -0.02 0.01 4 1 0.30 0.08 0.17 -0.20 0.17 0.16 -0.35 0.02 -0.07 5 1 -0.29 -0.16 -0.04 0.22 -0.28 -0.01 -0.28 0.02 0.00 6 6 0.00 0.02 0.06 -0.01 0.01 0.03 0.04 0.02 0.01 7 1 0.29 -0.16 0.04 -0.22 -0.28 0.01 -0.28 -0.02 0.00 8 1 -0.30 0.08 -0.17 0.20 0.17 -0.16 -0.35 -0.02 -0.07 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.08 0.00 -0.01 10 1 0.00 0.11 0.00 0.00 0.22 0.00 -0.27 0.00 0.06 11 6 0.00 -0.02 0.06 0.01 -0.01 0.03 -0.04 -0.02 0.01 12 1 0.30 -0.08 -0.17 -0.20 -0.17 -0.16 0.35 0.02 -0.07 13 1 -0.29 0.16 0.04 0.22 0.28 0.01 0.28 0.02 0.00 14 6 0.00 -0.02 -0.06 -0.01 -0.01 -0.03 -0.04 0.02 0.01 15 1 0.29 0.16 -0.04 -0.22 0.28 -0.01 0.28 -0.02 0.00 16 1 -0.30 -0.08 0.17 0.20 -0.17 0.16 0.35 -0.02 -0.07 16 17 18 A A A Frequencies -- 989.4075 1013.0564 1020.1815 Red. masses -- 1.0830 1.3884 1.2413 Frc consts -- 0.6247 0.8395 0.7612 IR Inten -- 0.0930 0.2425 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.00 0.04 0.00 -0.01 0.00 2 1 0.00 0.27 0.00 -0.20 0.00 -0.01 0.00 -0.01 0.00 3 6 -0.01 -0.02 0.03 -0.07 -0.04 -0.01 0.07 -0.01 0.00 4 1 0.16 -0.17 -0.16 0.37 -0.15 -0.03 -0.33 0.07 -0.03 5 1 -0.24 0.27 0.01 0.25 -0.01 -0.01 -0.36 0.01 -0.01 6 6 0.01 -0.02 -0.03 -0.07 0.04 -0.01 -0.07 -0.01 0.00 7 1 0.24 0.27 -0.01 0.25 0.01 -0.01 0.36 0.01 0.01 8 1 -0.16 -0.17 0.16 0.37 0.15 -0.03 0.33 0.07 0.03 9 6 0.00 0.00 0.00 0.05 0.00 -0.04 0.00 0.01 0.00 10 1 0.00 0.27 0.00 -0.20 0.00 0.01 0.00 0.01 0.00 11 6 0.01 -0.02 0.03 -0.07 0.04 0.01 0.07 0.01 0.00 12 1 -0.16 -0.17 -0.16 0.37 0.15 0.03 -0.33 -0.07 0.03 13 1 0.24 0.27 0.01 0.25 0.01 0.01 -0.36 -0.01 0.01 14 6 -0.01 -0.02 -0.03 -0.07 -0.04 0.01 -0.07 0.01 0.00 15 1 -0.24 0.27 -0.01 0.25 -0.01 0.01 0.36 -0.01 -0.01 16 1 0.16 -0.17 0.16 0.37 -0.15 0.03 0.33 -0.07 -0.03 19 20 21 A A A Frequencies -- 1037.4174 1040.7546 1080.0403 Red. masses -- 1.4364 1.4135 1.3459 Frc consts -- 0.9108 0.9021 0.9250 IR Inten -- 0.1735 42.6353 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.06 0.00 -0.01 0.03 0.00 0.05 2 1 -0.34 0.00 -0.07 0.45 0.00 0.09 -0.43 0.00 -0.03 3 6 0.01 0.09 -0.02 0.01 -0.08 0.03 0.01 -0.08 -0.01 4 1 -0.11 0.25 0.21 -0.13 -0.18 -0.20 0.13 -0.16 -0.10 5 1 -0.24 -0.08 0.00 0.20 0.07 0.01 -0.31 0.03 -0.03 6 6 0.01 -0.09 -0.02 0.01 0.08 0.03 0.01 0.08 -0.01 7 1 -0.24 0.08 0.00 0.20 -0.07 0.01 -0.31 -0.03 -0.03 8 1 -0.11 -0.25 0.21 -0.13 0.18 -0.20 0.13 0.16 -0.10 9 6 -0.05 0.00 0.00 -0.06 0.00 0.01 -0.03 0.00 0.05 10 1 0.34 0.00 -0.07 0.45 0.00 -0.09 0.42 0.00 -0.03 11 6 -0.01 0.09 -0.02 0.01 0.08 -0.03 -0.01 -0.08 -0.01 12 1 0.11 0.25 0.21 -0.13 0.18 0.20 -0.13 -0.16 -0.10 13 1 0.24 -0.08 0.00 0.20 -0.07 -0.01 0.31 0.03 -0.03 14 6 -0.01 -0.09 -0.02 0.01 -0.08 -0.03 -0.01 0.08 -0.01 15 1 0.24 0.08 0.00 0.20 0.07 -0.01 0.31 -0.03 -0.03 16 1 0.11 -0.25 0.21 -0.13 -0.18 0.20 -0.13 0.16 -0.10 22 23 24 A A A Frequencies -- 1081.3055 1284.8490 1286.6861 Red. masses -- 1.3311 1.3792 2.1733 Frc consts -- 0.9170 1.3415 2.1199 IR Inten -- 7.2353 0.8672 0.2276 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.09 0.00 -0.05 0.00 0.17 2 1 0.28 0.00 0.03 0.00 0.56 0.00 -0.06 0.00 0.18 3 6 -0.04 0.08 0.00 -0.01 -0.04 -0.05 0.03 -0.04 -0.09 4 1 -0.06 0.18 0.16 0.06 -0.07 -0.06 -0.12 0.02 -0.02 5 1 0.37 -0.09 0.02 0.18 -0.21 -0.04 0.04 -0.43 -0.07 6 6 -0.04 -0.08 0.00 0.01 -0.04 0.05 0.03 0.04 -0.09 7 1 0.37 0.09 0.02 -0.18 -0.21 0.04 0.04 0.43 -0.07 8 1 -0.06 -0.18 0.16 -0.06 -0.07 0.06 -0.12 -0.02 -0.02 9 6 0.00 0.00 0.01 0.00 0.09 0.00 -0.05 0.00 -0.17 10 1 0.28 0.00 -0.03 0.00 0.56 0.00 -0.06 0.00 -0.18 11 6 -0.04 -0.08 0.00 0.01 -0.04 -0.05 0.03 0.04 0.09 12 1 -0.06 -0.18 -0.16 -0.06 -0.07 -0.06 -0.12 -0.02 0.02 13 1 0.37 0.09 -0.02 -0.18 -0.21 -0.04 0.04 0.43 0.07 14 6 -0.04 0.08 0.00 -0.01 -0.04 0.05 0.03 -0.04 0.09 15 1 0.37 -0.09 -0.02 0.18 -0.21 0.04 0.04 -0.43 0.07 16 1 -0.06 0.18 -0.16 0.06 -0.07 0.06 -0.12 0.02 0.02 25 26 27 A A A Frequencies -- 1293.9511 1305.2619 1447.7180 Red. masses -- 2.0194 1.2586 1.3209 Frc consts -- 1.9921 1.2634 1.6311 IR Inten -- 0.5667 0.0000 4.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 2 1 -0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 3 6 0.02 -0.02 -0.09 -0.02 0.04 0.05 -0.01 -0.01 0.03 4 1 -0.09 0.04 0.01 0.01 0.03 0.05 0.06 -0.20 -0.27 5 1 0.16 -0.41 -0.06 -0.04 0.19 0.05 -0.02 -0.20 0.03 6 6 0.02 0.02 -0.09 0.02 0.04 -0.05 0.01 -0.01 -0.03 7 1 0.16 0.41 -0.06 0.04 0.19 -0.05 0.02 -0.20 -0.03 8 1 -0.09 -0.04 0.01 -0.01 0.03 -0.05 -0.06 -0.20 0.27 9 6 0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 10 1 0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 11 6 -0.02 -0.02 -0.09 -0.02 -0.04 -0.05 0.01 -0.01 0.03 12 1 0.09 0.04 0.01 0.01 -0.03 -0.05 -0.06 -0.20 -0.27 13 1 -0.16 -0.41 -0.06 -0.04 -0.19 -0.05 0.02 -0.20 0.03 14 6 -0.02 0.02 -0.09 0.02 -0.04 0.05 -0.01 -0.01 -0.03 15 1 -0.16 0.41 -0.06 0.04 -0.19 0.05 -0.02 -0.20 -0.03 16 1 0.09 -0.04 0.01 -0.01 -0.03 0.05 0.06 -0.20 0.27 28 29 30 A A A Frequencies -- 1460.1374 1542.4926 1556.7198 Red. masses -- 1.1880 1.3407 1.2923 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3410 5.4699 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.00 0.02 0.00 -0.04 -0.02 0.00 0.03 2 1 0.00 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 3 6 -0.01 -0.01 -0.02 -0.01 0.07 0.04 0.01 -0.06 -0.04 4 1 -0.03 0.20 0.31 0.03 -0.16 -0.34 -0.02 0.16 0.33 5 1 0.05 0.28 -0.03 -0.05 -0.31 0.07 0.07 0.31 -0.06 6 6 0.01 -0.01 0.02 -0.01 -0.07 0.04 0.01 0.06 -0.04 7 1 -0.05 0.28 0.03 -0.05 0.31 0.07 0.07 -0.31 -0.06 8 1 0.03 0.19 -0.31 0.03 0.16 -0.34 -0.02 -0.16 0.33 9 6 0.00 0.08 0.00 0.02 0.00 0.04 0.02 0.00 0.03 10 1 0.00 -0.24 0.00 0.00 0.00 0.05 0.00 0.00 0.04 11 6 -0.01 0.01 0.02 -0.01 -0.07 -0.04 -0.01 -0.06 -0.04 12 1 -0.03 -0.20 -0.31 0.03 0.16 0.34 0.02 0.16 0.33 13 1 0.05 -0.28 0.03 -0.05 0.31 -0.07 -0.07 0.31 -0.06 14 6 0.01 0.01 -0.02 -0.01 0.07 -0.04 -0.01 0.06 -0.04 15 1 -0.05 -0.28 -0.03 -0.05 -0.31 -0.07 -0.07 -0.31 -0.06 16 1 0.03 -0.19 0.31 0.03 -0.16 0.34 0.02 -0.16 0.33 31 32 33 A A A Frequencies -- 1575.2155 1639.2734 3134.9559 Red. masses -- 1.8792 3.4706 1.0843 Frc consts -- 2.7473 5.4949 6.2788 IR Inten -- 0.2023 0.0000 8.5657 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.01 0.00 -0.06 2 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.12 0.00 0.67 3 6 -0.01 -0.09 -0.03 -0.02 0.14 0.04 0.00 -0.01 0.00 4 1 0.05 0.05 0.26 -0.01 0.01 -0.20 0.02 0.10 -0.06 5 1 0.09 0.33 -0.06 -0.02 -0.29 0.09 0.00 0.00 0.03 6 6 0.01 -0.09 0.03 0.02 0.14 -0.04 0.00 0.01 0.00 7 1 -0.09 0.33 0.06 0.02 -0.29 -0.09 0.00 0.00 0.03 8 1 -0.05 0.05 -0.26 0.01 0.01 0.20 0.02 -0.10 -0.06 9 6 0.00 0.14 0.00 0.00 0.26 0.00 0.01 0.00 0.06 10 1 0.00 -0.27 0.00 0.00 -0.35 0.00 -0.12 0.00 -0.67 11 6 0.01 -0.09 -0.03 -0.02 -0.14 -0.04 0.00 0.01 0.00 12 1 -0.05 0.05 0.26 -0.01 -0.01 0.20 0.02 -0.10 0.06 13 1 -0.09 0.33 -0.06 -0.02 0.29 -0.09 0.00 0.00 -0.03 14 6 -0.01 -0.09 0.03 0.02 -0.14 0.04 0.00 -0.01 0.00 15 1 0.09 0.33 0.06 0.02 0.29 0.09 0.00 0.00 -0.03 16 1 0.05 0.05 -0.26 0.01 -0.01 -0.20 0.02 0.10 0.06 34 35 36 A A A Frequencies -- 3138.1611 3147.7826 3151.7573 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2989 6.1780 6.2127 IR Inten -- 33.3450 0.0000 10.7340 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 2 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 3 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 4 1 0.02 0.09 -0.05 0.06 0.26 -0.16 -0.06 -0.25 0.15 5 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.39 6 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 7 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 0.02 -0.39 8 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.25 0.15 9 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 11 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 12 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 -0.06 0.25 -0.15 13 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 0.02 0.39 14 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 15 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 16 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.25 -0.15 37 38 39 A A A Frequencies -- 3157.2563 3162.8865 3226.1091 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1977 6.2455 6.8468 IR Inten -- 31.5534 5.2558 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 0.00 3 6 0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 -0.03 0.04 4 1 -0.07 -0.29 0.17 0.06 0.28 -0.17 0.08 0.33 -0.19 5 1 0.00 -0.02 -0.37 -0.01 0.02 0.36 0.00 -0.03 -0.31 6 6 -0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 -0.03 -0.04 7 1 0.00 -0.02 0.37 -0.01 -0.02 0.36 0.00 -0.03 0.31 8 1 0.07 -0.29 -0.17 0.06 -0.28 -0.17 -0.08 0.33 0.19 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.02 0.00 -0.10 0.00 0.00 0.00 11 6 -0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 0.03 -0.04 12 1 0.07 -0.29 0.17 -0.06 0.28 -0.17 0.08 -0.33 0.19 13 1 0.00 -0.02 -0.37 0.01 0.02 0.36 0.00 0.03 0.31 14 6 0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 0.03 0.04 15 1 0.00 -0.02 0.37 0.01 -0.02 0.36 0.00 0.03 -0.31 16 1 -0.07 -0.29 -0.17 -0.06 -0.28 -0.17 -0.08 -0.33 -0.19 40 41 42 A A A Frequencies -- 3227.2036 3237.4233 3241.1978 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8456 6.8843 6.8972 IR Inten -- 1.2069 14.5846 48.4604 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 1 -0.02 0.00 0.11 0.00 0.00 0.00 0.02 0.00 -0.10 3 6 0.01 0.03 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 4 1 -0.07 -0.33 0.18 -0.07 -0.31 0.17 0.07 0.30 -0.17 5 1 0.00 0.03 0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 6 6 0.01 -0.03 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 7 1 0.00 -0.03 0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 8 1 -0.07 0.33 0.18 0.07 -0.31 -0.17 0.07 -0.30 -0.17 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 10 1 -0.02 0.00 -0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 11 6 0.01 -0.03 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 12 1 -0.07 0.33 -0.18 0.07 -0.31 0.17 -0.07 0.30 -0.17 13 1 0.00 -0.03 -0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 14 6 0.01 0.03 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 0.00 0.03 -0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 -0.07 -0.33 -0.18 -0.07 -0.31 -0.17 -0.07 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.27362 505.92979 791.43229 X 1.00000 0.00000 0.00005 Y 0.00000 1.00000 0.00001 Z -0.00005 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17120 0.10944 Rotational constants (GHZ): 4.44218 3.56718 2.28035 1 imaginary frequencies ignored. Zero-point vibrational energy 369542.4 (Joules/Mol) 88.32276 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.04 376.54 488.19 553.77 577.80 (Kelvin) 581.22 628.94 1075.46 1107.04 1126.83 1196.63 1244.41 1382.20 1412.75 1423.53 1457.56 1467.81 1492.61 1497.41 1553.94 1555.76 1848.61 1851.25 1861.70 1877.98 2082.94 2100.81 2219.30 2239.77 2266.38 2358.55 4510.50 4515.11 4528.95 4534.67 4542.58 4550.68 4641.65 4643.22 4657.92 4663.35 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111342 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396008 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431751 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.518 77.217 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.556 11.498 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.650 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.611642D-51 -51.213502 -117.923447 Total V=0 0.336863D+14 13.527453 31.148112 Vib (Bot) 0.144941D-63 -63.838808 -146.994287 Vib (Bot) 1 0.150173D+01 0.176592 0.406618 Vib (Bot) 2 0.741545D+00 -0.129862 -0.299019 Vib (Bot) 3 0.547481D+00 -0.261631 -0.602427 Vib (Bot) 4 0.468143D+00 -0.329622 -0.758982 Vib (Bot) 5 0.443306D+00 -0.353297 -0.813495 Vib (Bot) 6 0.439930D+00 -0.356616 -0.821140 Vib (Bot) 7 0.396366D+00 -0.401904 -0.925418 Vib (V=0) 0.798267D+01 0.902148 2.077273 Vib (V=0) 1 0.208278D+01 0.318643 0.733704 Vib (V=0) 2 0.139437D+01 0.144377 0.332439 Vib (V=0) 3 0.124144D+01 0.093926 0.216273 Vib (V=0) 4 0.118495D+01 0.073700 0.169701 Vib (V=0) 5 0.116822D+01 0.067525 0.155483 Vib (V=0) 6 0.116599D+01 0.066694 0.153568 Vib (V=0) 7 0.113805D+01 0.056161 0.129315 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144380D+06 5.159508 11.880206 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008115 0.000000051 -0.000008748 2 1 -0.000001689 0.000000000 0.000008976 3 6 0.000005095 0.000001034 0.000003248 4 1 0.000000027 -0.000006255 0.000003157 5 1 0.000001018 -0.000000614 -0.000006506 6 6 0.000005081 -0.000001091 0.000003277 7 1 0.000001007 0.000000610 -0.000006545 8 1 0.000000047 0.000006256 0.000003163 9 6 -0.000008035 -0.000000011 -0.000008707 10 1 0.000001704 -0.000000003 0.000008964 11 6 -0.000005112 0.000000990 0.000003204 12 1 -0.000000046 -0.000006265 0.000003169 13 1 -0.000001016 -0.000000625 -0.000006523 14 6 -0.000005139 -0.000000966 0.000003228 15 1 -0.000001028 0.000000628 -0.000006520 16 1 -0.000000028 0.000006260 0.000003164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008976 RMS 0.000004501 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009128 RMS 0.000002875 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 --- -0.03040 0.00182 0.00541 0.00707 0.00940 Eigenvalues --- 0.01007 0.01247 0.01525 0.02172 0.02422 Eigenvalues --- 0.02452 0.02539 0.02634 0.02653 0.02870 Eigenvalues --- 0.04081 0.04515 0.05136 0.05194 0.05267 Eigenvalues --- 0.05758 0.05827 0.06285 0.06347 0.09648 Eigenvalues --- 0.12037 0.12238 0.16240 0.30647 0.31628 Eigenvalues --- 0.34586 0.34923 0.35772 0.35989 0.35995 Eigenvalues --- 0.36080 0.36110 0.36370 0.37293 0.39964 Eigenvalues --- 0.42965 0.51423 Eigenvectors required to have negative eigenvalues: R10 R6 D26 D13 D55 1 0.51635 -0.51635 -0.15726 -0.15726 0.15726 D52 D7 D2 D46 D41 1 0.15726 0.11624 0.11624 -0.11624 -0.11624 Angle between quadratic step and forces= 68.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R2 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R3 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R4 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R5 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R6 4.16988 0.00001 0.00000 0.00034 0.00034 4.17022 R7 4.20638 0.00000 0.00000 0.00015 0.00015 4.20653 R8 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R9 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R10 4.16988 0.00001 0.00000 0.00034 0.00034 4.17022 R11 4.20638 0.00000 0.00000 0.00015 0.00015 4.20653 R12 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R13 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R14 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R15 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R16 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R17 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R18 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A2 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A3 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13401 A4 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A5 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A6 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A7 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A8 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A9 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57963 A10 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A11 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A12 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A13 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A14 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A15 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57963 A16 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A17 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A18 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A19 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A20 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13401 A21 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A22 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A23 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A24 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A25 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A26 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A27 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A28 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A29 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A30 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A31 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A32 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A33 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A34 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 D1 -0.31776 0.00000 0.00000 0.00005 0.00005 -0.31772 D2 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D3 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D4 -3.08341 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D5 0.59411 0.00000 0.00000 -0.00012 -0.00012 0.59399 D6 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D7 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D8 0.31776 0.00000 0.00000 -0.00005 -0.00005 0.31772 D9 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D10 -0.59411 0.00000 0.00000 0.00012 0.00012 -0.59399 D11 3.08341 0.00000 0.00000 0.00004 0.00004 3.08345 D12 1.12032 0.00000 0.00000 0.00005 0.00005 1.12038 D13 -1.84585 0.00000 0.00000 0.00005 0.00005 -1.84579 D14 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D18 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D19 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D22 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09412 D23 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 1.84585 0.00000 0.00000 -0.00005 -0.00005 1.84579 D27 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80442 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D31 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D32 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09412 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.00930 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D35 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D36 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D40 0.31776 0.00000 0.00000 -0.00005 -0.00005 0.31772 D41 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D42 1.12032 0.00000 0.00000 0.00006 0.00006 1.12038 D43 3.08341 0.00000 0.00000 0.00004 0.00004 3.08345 D44 -0.59411 0.00000 0.00000 0.00012 0.00012 -0.59399 D45 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D46 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D47 -0.31776 0.00000 0.00000 0.00005 0.00005 -0.31772 D48 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D49 0.59411 0.00000 0.00000 -0.00012 -0.00012 0.59399 D50 -3.08341 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 1.84585 0.00000 0.00000 -0.00005 -0.00005 1.84579 D53 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80442 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -1.84585 0.00000 0.00000 0.00005 0.00005 -1.84579 D56 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000170 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-3.485341D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0911 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R4 R(3,4) 1.087 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,11) 2.2066 -DE/DX = 0.0 ! ! R7 R(5,13) 2.2259 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0869 -DE/DX = 0.0 ! ! R9 R(6,8) 1.087 -DE/DX = 0.0 ! ! R10 R(6,14) 2.2066 -DE/DX = 0.0 ! ! R11 R(7,15) 2.2259 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0911 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3932 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3932 -DE/DX = 0.0 ! ! R15 R(11,12) 1.087 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0869 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0869 -DE/DX = 0.0 ! ! R18 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.1457 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.1457 -DE/DX = 0.0 ! ! A3 A(3,1,6) 122.2702 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.7242 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.939 -DE/DX = 0.0 ! ! A6 A(1,3,11) 103.4958 -DE/DX = 0.0 ! ! A7 A(4,3,5) 114.4258 -DE/DX = 0.0 ! ! A8 A(4,3,11) 101.9536 -DE/DX = 0.0 ! ! A9 A(5,3,11) 90.5091 -DE/DX = 0.0 ! ! A10 A(3,5,13) 89.4909 -DE/DX = 0.0 ! ! A11 A(1,6,7) 118.939 -DE/DX = 0.0 ! ! A12 A(1,6,8) 119.7242 -DE/DX = 0.0 ! ! A13 A(1,6,14) 103.4958 -DE/DX = 0.0 ! ! A14 A(7,6,8) 114.4259 -DE/DX = 0.0 ! ! A15 A(7,6,14) 90.5091 -DE/DX = 0.0 ! ! A16 A(8,6,14) 101.9536 -DE/DX = 0.0 ! ! A17 A(6,7,15) 89.4909 -DE/DX = 0.0 ! ! A18 A(10,9,11) 117.1456 -DE/DX = 0.0 ! ! A19 A(10,9,14) 117.1456 -DE/DX = 0.0 ! ! A20 A(11,9,14) 122.2703 -DE/DX = 0.0 ! ! A21 A(3,11,9) 103.4958 -DE/DX = 0.0 ! ! A22 A(3,11,12) 101.9536 -DE/DX = 0.0 ! ! A23 A(3,11,13) 90.5091 -DE/DX = 0.0 ! ! A24 A(9,11,12) 119.7242 -DE/DX = 0.0 ! ! A25 A(9,11,13) 118.9391 -DE/DX = 0.0 ! ! A26 A(12,11,13) 114.4258 -DE/DX = 0.0 ! ! A27 A(5,13,11) 89.4909 -DE/DX = 0.0 ! ! A28 A(6,14,9) 103.4958 -DE/DX = 0.0 ! ! A29 A(6,14,15) 90.5091 -DE/DX = 0.0 ! ! A30 A(6,14,16) 101.9536 -DE/DX = 0.0 ! ! A31 A(9,14,15) 118.9391 -DE/DX = 0.0 ! ! A32 A(9,14,16) 119.7242 -DE/DX = 0.0 ! ! A33 A(15,14,16) 114.4258 -DE/DX = 0.0 ! ! A34 A(7,15,14) 89.4909 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.2066 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -167.5004 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 94.2699 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -176.6662 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 34.04 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) -64.1898 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 167.5004 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.2066 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -94.2698 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -34.04 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 176.6662 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) 64.1898 -DE/DX = 0.0 ! ! D13 D(1,3,5,13) -105.7593 -DE/DX = 0.0 ! ! D14 D(4,3,5,13) 103.3868 -DE/DX = 0.0 ! ! D15 D(11,3,5,13) 0.0 -DE/DX = 0.0 ! ! D16 D(1,3,11,9) 0.0 -DE/DX = 0.0 ! ! D17 D(1,3,11,12) -124.891 -DE/DX = 0.0 ! ! D18 D(1,3,11,13) 119.985 -DE/DX = 0.0 ! ! D19 D(4,3,11,9) 124.8911 -DE/DX = 0.0 ! ! D20 D(4,3,11,12) 0.0001 -DE/DX = 0.0 ! ! D21 D(4,3,11,13) -115.1239 -DE/DX = 0.0 ! ! D22 D(5,3,11,9) -119.9849 -DE/DX = 0.0 ! ! D23 D(5,3,11,12) 115.1241 -DE/DX = 0.0 ! ! D24 D(5,3,11,13) 0.0001 -DE/DX = 0.0 ! ! D25 D(3,5,13,11) 0.0001 -DE/DX = 0.0 ! ! D26 D(1,6,7,15) 105.7593 -DE/DX = 0.0 ! ! D27 D(8,6,7,15) -103.3867 -DE/DX = 0.0 ! ! D28 D(14,6,7,15) 0.0001 -DE/DX = 0.0 ! ! D29 D(1,6,14,9) -0.0001 -DE/DX = 0.0 ! ! D30 D(1,6,14,15) -119.985 -DE/DX = 0.0 ! ! D31 D(1,6,14,16) 124.891 -DE/DX = 0.0 ! ! D32 D(7,6,14,9) 119.9848 -DE/DX = 0.0 ! ! D33 D(7,6,14,15) -0.0002 -DE/DX = 0.0 ! ! D34 D(7,6,14,16) -115.1241 -DE/DX = 0.0 ! ! D35 D(8,6,14,9) -124.8912 -DE/DX = 0.0 ! ! D36 D(8,6,14,15) 115.1239 -DE/DX = 0.0 ! ! D37 D(8,6,14,16) -0.0001 -DE/DX = 0.0 ! ! D38 D(6,7,15,14) -0.0002 -DE/DX = 0.0 ! ! D39 D(10,9,11,3) -94.2698 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) 18.2065 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 167.5004 -DE/DX = 0.0 ! ! D42 D(14,9,11,3) 64.1898 -DE/DX = 0.0 ! ! D43 D(14,9,11,12) 176.6661 -DE/DX = 0.0 ! ! D44 D(14,9,11,13) -34.04 -DE/DX = 0.0 ! ! D45 D(10,9,14,6) 94.2699 -DE/DX = 0.0 ! ! D46 D(10,9,14,15) -167.5004 -DE/DX = 0.0 ! ! D47 D(10,9,14,16) -18.2065 -DE/DX = 0.0 ! ! D48 D(11,9,14,6) -64.1897 -DE/DX = 0.0 ! ! D49 D(11,9,14,15) 34.04 -DE/DX = 0.0 ! ! D50 D(11,9,14,16) -176.6661 -DE/DX = 0.0 ! ! D51 D(3,11,13,5) 0.0 -DE/DX = 0.0 ! ! D52 D(9,11,13,5) 105.7592 -DE/DX = 0.0 ! ! D53 D(12,11,13,5) -103.3869 -DE/DX = 0.0 ! ! D54 D(6,14,15,7) 0.0001 -DE/DX = 0.0 ! ! D55 D(9,14,15,7) -105.7591 -DE/DX = 0.0 ! ! 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HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 23 14:24:23 2016.