Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7944. 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 15-Dec-2015 ****************************************** %chk=D:\Transition states\anti2631Freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq b3lyp/6-31g(d) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 1/10=4,11=1,14=-1,18=20,19=15,26=4,38=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=-5,75=-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; 1/10=4,11=1,14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-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 2.95631 -0.21899 0.14653 H 2.97499 -1.29346 0.15377 H 3.87298 0.27452 0.40789 C 1.87025 0.45414 -0.16908 H 1.89036 1.53088 -0.16535 C 0.54392 -0.16968 -0.52748 H 0.21006 0.19778 -1.49285 H 0.64934 -1.24668 -0.60271 C -0.54393 0.16978 0.52745 H -0.64941 1.24678 0.60263 H -0.21004 -0.19762 1.49284 C -1.87022 -0.45415 0.16911 H -1.89026 -1.53089 0.16545 C -2.95633 0.2189 -0.14653 H -2.97506 1.29336 -0.15383 H -3.87297 -0.27468 -0.40785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0734 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3161 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0769 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.5089 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0856 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0848 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5529 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0848 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5089 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0769 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3161 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0747 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0734 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.309 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8235 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8672 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.6771 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.81 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.5049 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 109.9756 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 109.9696 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 111.3484 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 107.7151 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 108.3415 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 109.4039 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 109.4043 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 108.3414 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 111.3479 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 107.7155 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.9702 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.9749 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 115.5051 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 124.8097 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 119.6773 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 121.8235 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 121.8672 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.3091 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.9843 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 1.0921 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.1792 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.1028 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -125.2302 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -6.7695 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) 114.6664 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) 55.806 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) 174.2666 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) -64.2974 calculate D2E/DX2 analytically ! ! D11 D(4,6,9,10) 58.2396 calculate D2E/DX2 analytically ! ! D12 D(4,6,9,11) -58.932 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,12) -179.9949 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) -62.8245 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) -179.9961 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) 58.9411 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) -179.9955 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) 62.8329 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) -58.2299 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) 64.2977 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) -114.6664 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) -174.2658 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) 6.7701 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) -55.8048 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) 125.2311 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) -1.0919 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) 179.1029 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) 179.9843 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) 0.179 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956311 -0.218990 0.146535 2 1 0 2.974985 -1.293457 0.153767 3 1 0 3.872980 0.274517 0.407890 4 6 0 1.870251 0.454141 -0.169078 5 1 0 1.890359 1.530882 -0.165353 6 6 0 0.543919 -0.169678 -0.527476 7 1 0 0.210061 0.197779 -1.492849 8 1 0 0.649338 -1.246679 -0.602712 9 6 0 -0.543928 0.169779 0.527451 10 1 0 -0.649409 1.246777 0.602634 11 1 0 -0.210036 -0.197617 1.492837 12 6 0 -1.870222 -0.454149 0.169106 13 1 0 -1.890264 -1.530892 0.165450 14 6 0 -2.956327 0.218898 -0.146534 15 1 0 -2.975064 1.293364 -0.153834 16 1 0 -3.872969 -0.274680 -0.407848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074654 0.000000 3 H 1.073376 1.824696 0.000000 4 C 1.316148 2.092551 2.091909 0.000000 5 H 2.072578 3.042227 2.416164 1.076935 0.000000 6 C 2.505266 2.763523 3.486383 1.508892 2.199077 7 H 3.225394 3.546820 4.127429 2.138766 2.522462 8 H 2.634320 2.446035 3.705027 2.138096 3.073477 9 C 3.542303 3.829289 4.419767 2.528690 2.873732 10 H 3.918892 4.448652 4.629818 2.751817 2.668509 11 H 3.440747 3.624684 4.251005 2.741231 3.185743 12 C 4.832312 4.917389 5.794165 3.864001 4.265464 13 H 5.021029 4.871054 6.044275 4.265412 4.876167 14 C 5.936070 6.128448 6.852001 4.832360 5.021158 15 H 6.128511 6.495333 6.946171 4.917479 4.871231 16 H 6.851971 6.946064 7.808122 5.794201 6.044403 6 7 8 9 10 6 C 0.000000 7 H 1.085555 0.000000 8 H 1.084760 1.752646 0.000000 9 C 1.552905 2.156593 2.169678 0.000000 10 H 2.169683 2.496024 3.058909 1.084760 0.000000 11 H 2.156593 3.040911 2.496072 1.085556 1.752650 12 C 2.528681 2.741293 2.751725 1.508892 2.138102 13 H 2.873725 3.185847 2.668412 2.199078 3.073483 14 C 3.542292 3.440788 3.918780 2.505262 2.634323 15 H 3.829274 3.624678 4.448550 2.763515 2.446035 16 H 4.419755 4.251068 4.629688 3.486379 3.705030 11 12 13 14 15 11 H 0.000000 12 C 2.138759 0.000000 13 H 2.522448 1.076935 0.000000 14 C 3.225389 1.316148 2.072581 0.000000 15 H 3.546819 2.092551 3.042229 1.074654 0.000000 16 H 4.127423 2.091908 2.416166 1.073376 1.824696 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 2.956311 0.218990 -0.146535 2 1 0 2.974985 1.293457 -0.153767 3 1 0 3.872980 -0.274517 -0.407890 4 6 0 1.870251 -0.454141 0.169078 5 1 0 1.890359 -1.530882 0.165353 6 6 0 0.543919 0.169678 0.527476 7 1 0 0.210061 -0.197779 1.492849 8 1 0 0.649338 1.246679 0.602712 9 6 0 -0.543928 -0.169779 -0.527451 10 1 0 -0.649409 -1.246777 -0.602634 11 1 0 -0.210036 0.197617 -1.492837 12 6 0 -1.870222 0.454149 -0.169106 13 1 0 -1.890264 1.530892 -0.165450 14 6 0 -2.956327 -0.218898 0.146534 15 1 0 -2.975064 -1.293364 0.153834 16 1 0 -3.872969 0.274680 0.407848 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9046355 1.3638444 1.3466252 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 213.0937041193 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= 3.44D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=19629291. 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) = -234.609555111 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0091 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=19575916. 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= 6.86D-02 5.87D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.13D-02 3.26D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.46D-05 1.19D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.37D-07 5.70D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.29D-10 1.73D-06. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 5.64D-14 2.88D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 243 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 -- -10.18343 -10.18325 -10.18231 -10.18231 -10.17030 Alpha occ. eigenvalues -- -10.17030 -0.81016 -0.77125 -0.71179 -0.63159 Alpha occ. eigenvalues -- -0.55832 -0.54967 -0.47882 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38036 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32615 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02332 0.03337 0.11078 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15611 0.16312 0.19169 0.19233 Alpha virt. eigenvalues -- 0.19683 0.20899 0.24097 0.29672 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38180 0.48662 0.50990 0.53037 Alpha virt. eigenvalues -- 0.53213 0.54911 0.58117 0.60413 0.60609 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68469 0.69643 0.70104 Alpha virt. eigenvalues -- 0.75212 0.76897 0.79559 0.84320 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90953 0.91332 0.94481 Alpha virt. eigenvalues -- 0.94559 0.96765 0.97901 1.00198 1.11372 Alpha virt. eigenvalues -- 1.18440 1.19744 1.31240 1.32492 1.34806 Alpha virt. eigenvalues -- 1.37442 1.47137 1.49152 1.60031 1.61917 Alpha virt. eigenvalues -- 1.68262 1.71869 1.75974 1.84557 1.91064 Alpha virt. eigenvalues -- 1.92666 1.95281 2.00602 2.00713 2.02946 Alpha virt. eigenvalues -- 2.10829 2.14553 2.21389 2.25219 2.26404 Alpha virt. eigenvalues -- 2.37025 2.38051 2.43404 2.47891 2.51595 Alpha virt. eigenvalues -- 2.61158 2.64064 2.79176 2.80635 2.87305 Alpha virt. eigenvalues -- 2.94869 4.11922 4.14380 4.19007 4.33368 Alpha virt. eigenvalues -- 4.40024 4.51778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993775 0.370517 0.366701 0.696096 -0.049096 -0.032581 2 H 0.370517 0.575948 -0.045748 -0.035490 0.006652 -0.013610 3 H 0.366701 -0.045748 0.570544 -0.024938 -0.008986 0.005339 4 C 0.696096 -0.035490 -0.024938 4.758301 0.368940 0.389214 5 H -0.049096 0.006652 -0.008986 0.368940 0.610594 -0.057387 6 C -0.032581 -0.013610 0.005339 0.389214 -0.057387 5.051663 7 H 0.001489 0.000174 -0.000224 -0.031324 -0.002379 0.364675 8 H -0.007219 0.007239 0.000047 -0.037335 0.005549 0.369322 9 C -0.002432 0.000233 -0.000113 -0.043166 -0.001888 0.355108 10 H 0.000078 0.000025 0.000005 -0.002160 0.003952 -0.038304 11 H 0.002030 0.000100 -0.000066 0.000365 -0.000183 -0.043130 12 C -0.000024 -0.000013 0.000002 0.004243 0.000007 -0.043166 13 H 0.000001 0.000000 0.000000 0.000007 0.000006 -0.001889 14 C -0.000002 0.000000 0.000000 -0.000024 0.000001 -0.002432 15 H 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000233 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000113 7 8 9 10 11 12 1 C 0.001489 -0.007219 -0.002432 0.000078 0.002030 -0.000024 2 H 0.000174 0.007239 0.000233 0.000025 0.000100 -0.000013 3 H -0.000224 0.000047 -0.000113 0.000005 -0.000066 0.000002 4 C -0.031324 -0.037335 -0.043166 -0.002160 0.000365 0.004243 5 H -0.002379 0.005549 -0.001888 0.003952 -0.000183 0.000007 6 C 0.364675 0.369322 0.355108 -0.038304 -0.043130 -0.043166 7 H 0.592121 -0.035779 -0.043128 -0.004714 0.006383 0.000365 8 H -0.035779 0.594854 -0.038307 0.005537 -0.004712 -0.002160 9 C -0.043128 -0.038307 5.051659 0.369320 0.364676 0.389217 10 H -0.004714 0.005537 0.369320 0.594853 -0.035779 -0.037334 11 H 0.006383 -0.004712 0.364676 -0.035779 0.592122 -0.031325 12 C 0.000365 -0.002160 0.389217 -0.037334 -0.031325 4.758300 13 H -0.000183 0.003953 -0.057386 0.005549 -0.002379 0.368940 14 C 0.002030 0.000078 -0.032581 -0.007219 0.001489 0.696094 15 H 0.000100 0.000025 -0.013610 0.007239 0.000174 -0.035490 16 H -0.000066 0.000005 0.005339 0.000047 -0.000224 -0.024938 13 14 15 16 1 C 0.000001 -0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000007 -0.000024 -0.000013 0.000002 5 H 0.000006 0.000001 0.000000 0.000000 6 C -0.001889 -0.002432 0.000233 -0.000113 7 H -0.000183 0.002030 0.000100 -0.000066 8 H 0.003953 0.000078 0.000025 0.000005 9 C -0.057386 -0.032581 -0.013610 0.005339 10 H 0.005549 -0.007219 0.007239 0.000047 11 H -0.002379 0.001489 0.000174 -0.000224 12 C 0.368940 0.696094 -0.035490 -0.024938 13 H 0.610592 -0.049096 0.006652 -0.008986 14 C -0.049096 4.993776 0.370518 0.366700 15 H 0.006652 0.370518 0.575947 -0.045748 16 H -0.008986 0.366700 -0.045748 0.570545 Mulliken charges: 1 1 C -0.339331 2 H 0.133972 3 H 0.137436 4 C -0.042717 5 H 0.124220 6 C -0.302944 7 H 0.150461 8 H 0.138901 9 C -0.302942 10 H 0.138902 11 H 0.150461 12 C -0.042718 13 H 0.124221 14 C -0.339331 15 H 0.133972 16 H 0.137436 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067923 4 C 0.081503 6 C -0.013581 9 C -0.013579 12 C 0.081503 14 C -0.067923 APT charges: 1 1 C -0.487288 2 H 0.366173 3 H 0.689148 4 C -0.886244 5 H 0.383886 6 C -0.777051 7 H 0.364378 8 H 0.346998 9 C -0.777053 10 H 0.347012 11 H 0.364369 12 C -0.886246 13 H 0.383875 14 C -0.487283 15 H 0.366186 16 H 0.689140 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.568033 4 C -0.502359 6 C -0.065675 9 C -0.065671 12 C -0.502371 14 C 0.568043 Electronic spatial extent (au): = 908.1984 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4334 YY= -35.6269 ZZ= -40.3329 XY= -0.1195 XZ= -1.2064 YZ= -0.2610 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3023 YY= 2.5041 ZZ= -2.2018 XY= -0.1195 XZ= -1.2064 YZ= -0.2610 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0001 ZZZ= 0.0000 XYY= -0.0001 XXY= 0.0001 XXZ= -0.0002 XZZ= 0.0001 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9550 YYYY= -98.7764 ZZZZ= -86.3384 XXXY= -6.2952 XXXZ= -27.8167 YYYX= 0.9407 YYYZ= -0.2304 ZZZX= 0.1006 ZZZY= -1.1444 XXYY= -182.6371 XXZZ= -209.6645 YYZZ= -33.1650 XXYZ= 1.1663 YYXZ= -0.2580 ZZXY= -0.1619 N-N= 2.130937041193D+02 E-N=-9.683878048312D+02 KE= 2.325011083876D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 113.168 18.591 85.638 -15.931 -5.412 53.716 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 0.010348050 -0.004735703 0.002938382 2 1 0.000136986 -0.010008938 -0.000023423 3 1 0.008657696 0.004421149 0.002539513 4 6 -0.019011023 -0.001581259 -0.007156790 5 1 0.000416819 0.010236639 0.000317301 6 6 0.003570797 0.008501013 0.012510235 7 1 -0.002817521 0.002106203 -0.007751553 8 1 0.000991094 -0.008110397 -0.001392663 9 6 -0.003568853 -0.008504594 -0.012508604 10 1 -0.000991583 0.008110528 0.001392496 11 1 0.002817730 -0.002104988 0.007750895 12 6 0.019009212 0.001585532 0.007155913 13 1 -0.000415969 -0.010236052 -0.000316692 14 6 -0.010347992 0.004733529 -0.002938664 15 1 -0.000137659 0.010009038 0.000022802 16 1 -0.008657784 -0.004421698 -0.002539148 ------------------------------------------------------------------- Cartesian Forces: Max 0.019011023 RMS 0.007194124 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022384044 RMS 0.005330218 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00217 0.00230 0.00284 0.01941 0.01952 Eigenvalues --- 0.03217 0.03239 0.03987 0.04026 0.04119 Eigenvalues --- 0.04496 0.04585 0.04646 0.07704 0.07708 Eigenvalues --- 0.10032 0.11016 0.11080 0.11520 0.11685 Eigenvalues --- 0.12624 0.13450 0.14107 0.15864 0.17309 Eigenvalues --- 0.17470 0.20858 0.26290 0.30369 0.31709 Eigenvalues --- 0.35456 0.35644 0.36194 0.36335 0.38027 Eigenvalues --- 0.38053 0.38754 0.38758 0.39234 0.39240 Eigenvalues --- 0.70697 0.70725 RFO step: Lambda=-4.07483236D-03 EMin= 2.17137251D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02596830 RMS(Int)= 0.00018865 Iteration 2 RMS(Cart)= 0.00022776 RMS(Int)= 0.00003179 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 0.01001 0.00000 0.02499 0.02499 2.05580 R2 2.02839 0.01004 0.00000 0.02430 0.02430 2.05268 R3 2.48716 0.02238 0.00000 0.03113 0.03113 2.51829 R4 2.03511 0.01024 0.00000 0.02671 0.02671 2.06182 R5 2.85139 -0.00054 0.00000 -0.00836 -0.00836 2.84303 R6 2.05140 0.00847 0.00000 0.02484 0.02484 2.07624 R7 2.04990 0.00825 0.00000 0.02360 0.02360 2.07350 R8 2.93457 0.00008 0.00000 -0.00709 -0.00709 2.92747 R9 2.04990 0.00825 0.00000 0.02360 0.02360 2.07350 R10 2.05140 0.00847 0.00000 0.02484 0.02484 2.07624 R11 2.85139 -0.00054 0.00000 -0.00836 -0.00836 2.84303 R12 2.03511 0.01024 0.00000 0.02671 0.02671 2.06182 R13 2.48716 0.02238 0.00000 0.03113 0.03113 2.51829 R14 2.03080 0.01001 0.00000 0.02499 0.02499 2.05580 R15 2.02839 0.01004 0.00000 0.02430 0.02430 2.05268 A1 2.02997 -0.00011 0.00000 0.00255 0.00255 2.03252 A2 2.12622 -0.00023 0.00000 -0.00292 -0.00292 2.12330 A3 2.12698 0.00034 0.00000 0.00037 0.00037 2.12735 A4 2.08876 -0.00109 0.00000 -0.01149 -0.01149 2.07726 A5 2.17835 0.00159 0.00000 0.00785 0.00785 2.18620 A6 2.01594 -0.00050 0.00000 0.00366 0.00366 2.01961 A7 1.91944 -0.00056 0.00000 -0.00252 -0.00257 1.91687 A8 1.91933 -0.00119 0.00000 -0.00363 -0.00376 1.91557 A9 1.94340 0.00303 0.00000 0.02090 0.02082 1.96422 A10 1.87998 -0.00008 0.00000 -0.01575 -0.01577 1.86421 A11 1.89092 -0.00105 0.00000 -0.00311 -0.00313 1.88778 A12 1.90946 -0.00024 0.00000 0.00293 0.00287 1.91233 A13 1.90946 -0.00024 0.00000 0.00292 0.00286 1.91233 A14 1.89091 -0.00105 0.00000 -0.00311 -0.00313 1.88778 A15 1.94339 0.00303 0.00000 0.02091 0.02083 1.96422 A16 1.87999 -0.00008 0.00000 -0.01575 -0.01578 1.86421 A17 1.91934 -0.00119 0.00000 -0.00364 -0.00377 1.91557 A18 1.91942 -0.00056 0.00000 -0.00251 -0.00256 1.91687 A19 2.01594 -0.00050 0.00000 0.00366 0.00366 2.01960 A20 2.17834 0.00159 0.00000 0.00786 0.00786 2.18620 A21 2.08876 -0.00109 0.00000 -0.01150 -0.01150 2.07726 A22 2.12622 -0.00023 0.00000 -0.00292 -0.00292 2.12330 A23 2.12698 0.00034 0.00000 0.00037 0.00037 2.12735 A24 2.02998 -0.00011 0.00000 0.00255 0.00255 2.03252 D1 -3.14132 0.00004 0.00000 -0.00046 -0.00046 3.14141 D2 0.01906 0.00010 0.00000 -0.00213 -0.00213 0.01693 D3 -0.00313 0.00003 0.00000 -0.00235 -0.00235 -0.00548 D4 -3.12593 0.00009 0.00000 -0.00402 -0.00402 -3.12995 D5 -2.18568 0.00056 0.00000 0.03396 0.03396 -2.15172 D6 -0.11815 -0.00060 0.00000 0.01089 0.01091 -0.10724 D7 2.00131 0.00030 0.00000 0.02601 0.02601 2.02731 D8 0.97400 0.00063 0.00000 0.03250 0.03249 1.00649 D9 3.04153 -0.00054 0.00000 0.00943 0.00944 3.05097 D10 -1.12220 0.00036 0.00000 0.02455 0.02454 -1.09766 D11 1.01647 -0.00032 0.00000 -0.01116 -0.01122 1.00526 D12 -1.02856 0.00049 0.00000 0.00782 0.00780 -1.02076 D13 -3.14150 0.00000 0.00000 -0.00004 -0.00004 -3.14154 D14 -1.09649 -0.00082 0.00000 -0.01900 -0.01904 -1.11553 D15 -3.14152 0.00000 0.00000 -0.00002 -0.00002 -3.14155 D16 1.02872 -0.00049 0.00000 -0.00788 -0.00787 1.02085 D17 -3.14151 0.00000 0.00000 -0.00003 -0.00003 -3.14154 D18 1.09664 0.00082 0.00000 0.01895 0.01899 1.11563 D19 -1.01630 0.00032 0.00000 0.01109 0.01114 -1.00516 D20 1.12221 -0.00036 0.00000 -0.02454 -0.02453 1.09767 D21 -2.00131 -0.00030 0.00000 -0.02600 -0.02600 -2.02730 D22 -3.04151 0.00054 0.00000 -0.00943 -0.00945 -3.05096 D23 0.11816 0.00060 0.00000 -0.01089 -0.01091 0.10725 D24 -0.97398 -0.00063 0.00000 -0.03251 -0.03250 -1.00648 D25 2.18570 -0.00056 0.00000 -0.03397 -0.03396 2.15173 D26 -0.01906 -0.00010 0.00000 0.00213 0.00212 -0.01693 D27 3.12594 -0.00009 0.00000 0.00402 0.00402 3.12995 D28 3.14132 -0.00004 0.00000 0.00046 0.00046 -3.14141 D29 0.00312 -0.00003 0.00000 0.00235 0.00235 0.00548 Item Value Threshold Converged? Maximum Force 0.022384 0.000450 NO RMS Force 0.005330 0.000300 NO Maximum Displacement 0.076006 0.001800 NO RMS Displacement 0.025857 0.001200 NO Predicted change in Energy=-2.075639D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986669 -0.223691 0.142994 2 1 0 3.011805 -1.311281 0.142659 3 1 0 3.913194 0.281684 0.399998 4 6 0 1.878253 0.450357 -0.161884 5 1 0 1.901370 1.541091 -0.147873 6 6 0 0.553721 -0.170023 -0.514247 7 1 0 0.226054 0.186026 -1.500656 8 1 0 0.662821 -1.259193 -0.590153 9 6 0 -0.553725 0.170075 0.514233 10 1 0 -0.662860 1.259244 0.590103 11 1 0 -0.226038 -0.185931 1.500651 12 6 0 -1.878240 -0.450361 0.161902 13 1 0 -1.901322 -1.541096 0.147938 14 6 0 -2.986679 0.223640 -0.142997 15 1 0 -3.011848 1.311229 -0.142708 16 1 0 -3.913190 -0.281775 -0.399974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087880 0.000000 3 H 1.086234 1.848314 0.000000 4 C 1.332621 2.116850 2.117816 0.000000 5 H 2.092113 3.074655 2.435920 1.091069 0.000000 6 C 2.520731 2.788579 3.510832 1.504466 2.208687 7 H 3.238897 3.564102 4.149294 2.142883 2.544191 8 H 2.647648 2.461189 3.730902 2.140853 3.093736 9 C 3.581517 3.878851 4.469773 2.539726 2.888868 10 H 3.964602 4.506769 4.683165 2.770747 2.683155 11 H 3.488000 3.687028 4.308520 2.756252 3.197827 12 C 4.870224 4.965289 5.842370 3.876516 4.283374 13 H 5.062415 4.918501 6.098743 4.283348 4.903860 14 C 5.996898 6.198338 6.921450 4.870249 5.062482 15 H 6.198372 6.575970 7.022158 4.965336 4.918595 16 H 6.921434 7.022099 7.887314 5.842390 6.098811 6 7 8 9 10 6 C 0.000000 7 H 1.098699 0.000000 8 H 1.097249 1.763076 0.000000 9 C 1.549152 2.160576 2.177718 0.000000 10 H 2.177719 2.512616 3.081064 1.097249 0.000000 11 H 2.160576 3.057872 2.512652 1.098699 1.763077 12 C 2.539725 2.756292 2.770702 1.504466 2.140853 13 H 2.888869 3.197897 2.683110 2.208686 3.093736 14 C 3.581512 3.488024 3.964542 2.520731 2.647649 15 H 3.878844 3.687020 4.506714 2.788579 2.461190 16 H 4.469769 4.308559 4.683096 3.510833 3.730902 11 12 13 14 15 11 H 0.000000 12 C 2.142882 0.000000 13 H 2.544186 1.091069 0.000000 14 C 3.238899 1.332621 2.092113 0.000000 15 H 3.564107 2.116850 3.074655 1.087880 0.000000 16 H 4.149295 2.117816 2.435920 1.086234 1.848314 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 2.987156 0.214420 -0.146983 2 1 0 3.014600 1.301738 -0.168656 3 1 0 3.912639 -0.298016 -0.393548 4 6 0 1.877273 -0.450969 0.171285 5 1 0 1.898076 -1.541809 0.179357 6 6 0 0.554015 0.179222 0.510795 7 1 0 0.225468 -0.156094 1.504152 8 1 0 0.665417 1.269471 0.564660 9 6 0 -0.554019 -0.179274 -0.510780 10 1 0 -0.665456 -1.269522 -0.564609 11 1 0 -0.225451 0.155999 -1.504145 12 6 0 -1.877259 0.450971 -0.171305 13 1 0 -1.898027 1.541812 -0.179422 14 6 0 -2.987165 -0.214370 0.146985 15 1 0 -3.014642 -1.301686 0.168703 16 1 0 -3.912633 0.298106 0.393521 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0209864 1.3417686 1.3230178 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 211.6645874957 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= 3.47D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "D:\Transition states\anti2631Freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.009772 -0.000211 0.000692 Ang= 1.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. 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) = -234.611681939 A.U. after 11 cycles NFock= 11 Conv=0.24D-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 0.000590201 -0.000272662 0.000039439 2 1 0.000005521 -0.000460368 0.000000896 3 1 0.000379705 0.000209385 0.000089776 4 6 -0.000941375 -0.000022482 -0.000330328 5 1 -0.000005073 0.000509468 0.000160823 6 6 0.000224567 0.000416535 0.000780676 7 1 -0.000097952 -0.000045445 -0.000476423 8 1 -0.000016043 -0.000399941 -0.000078021 9 6 -0.000224495 -0.000416791 -0.000780610 10 1 0.000016285 0.000399999 0.000078263 11 1 0.000097775 0.000045271 0.000476306 12 6 0.000941190 0.000022931 0.000330168 13 1 0.000005097 -0.000509442 -0.000160830 14 6 -0.000590141 0.000272560 -0.000039462 15 1 -0.000005546 0.000460381 -0.000000907 16 1 -0.000379717 -0.000209400 -0.000089766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941375 RMS 0.000373697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001105999 RMS 0.000263170 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.13D-03 DEPred=-2.08D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 5.0454D-01 4.1090D-01 Trust test= 1.02D+00 RLast= 1.37D-01 DXMaxT set to 4.11D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00230 0.00284 0.01941 0.01952 Eigenvalues --- 0.03217 0.03239 0.03986 0.04026 0.04118 Eigenvalues --- 0.04495 0.04584 0.04645 0.07703 0.07707 Eigenvalues --- 0.10031 0.11016 0.11080 0.11519 0.11685 Eigenvalues --- 0.12623 0.13450 0.14106 0.15863 0.17311 Eigenvalues --- 0.17470 0.20859 0.26290 0.30369 0.31701 Eigenvalues --- 0.35446 0.35644 0.36052 0.36194 0.37804 Eigenvalues --- 0.38053 0.38702 0.38754 0.39051 0.39234 Eigenvalues --- 0.69451 0.70697 RFO step: Lambda=-5.55321521D-05 EMin= 2.17137229D-03 Quartic linear search produced a step of 0.06172. Iteration 1 RMS(Cart)= 0.02510139 RMS(Int)= 0.00021150 Iteration 2 RMS(Cart)= 0.00029649 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05580 0.00046 0.00154 -0.00036 0.00118 2.05697 R2 2.05268 0.00044 0.00150 -0.00034 0.00116 2.05384 R3 2.51829 0.00111 0.00192 -0.00033 0.00160 2.51988 R4 2.06182 0.00051 0.00165 -0.00014 0.00150 2.06333 R5 2.84303 0.00000 -0.00052 -0.00007 -0.00059 2.84244 R6 2.07624 0.00044 0.00153 0.00036 0.00190 2.07814 R7 2.07350 0.00040 0.00146 -0.00012 0.00134 2.07484 R8 2.92747 -0.00001 -0.00044 -0.00153 -0.00197 2.92551 R9 2.07350 0.00040 0.00146 -0.00012 0.00134 2.07484 R10 2.07624 0.00044 0.00153 0.00036 0.00190 2.07814 R11 2.84303 0.00000 -0.00052 -0.00007 -0.00059 2.84244 R12 2.06182 0.00051 0.00165 -0.00014 0.00150 2.06333 R13 2.51829 0.00111 0.00192 -0.00033 0.00160 2.51988 R14 2.05580 0.00046 0.00154 -0.00036 0.00118 2.05697 R15 2.05268 0.00044 0.00150 -0.00034 0.00116 2.05384 A1 2.03252 0.00001 0.00016 0.00014 0.00030 2.03282 A2 2.12330 0.00000 -0.00018 0.00018 0.00000 2.12329 A3 2.12735 0.00000 0.00002 -0.00031 -0.00029 2.12706 A4 2.07726 -0.00005 -0.00071 0.00007 -0.00064 2.07662 A5 2.18620 0.00005 0.00048 0.00032 0.00081 2.18701 A6 2.01961 0.00000 0.00023 -0.00035 -0.00012 2.01948 A7 1.91687 -0.00002 -0.00016 -0.00085 -0.00102 1.91585 A8 1.91557 -0.00003 -0.00023 -0.00005 -0.00030 1.91528 A9 1.96422 0.00013 0.00129 0.00107 0.00235 1.96657 A10 1.86421 -0.00007 -0.00097 -0.00183 -0.00281 1.86140 A11 1.88778 -0.00003 -0.00019 0.00089 0.00070 1.88848 A12 1.91233 0.00000 0.00018 0.00064 0.00081 1.91314 A13 1.91233 0.00000 0.00018 0.00064 0.00081 1.91314 A14 1.88778 -0.00003 -0.00019 0.00089 0.00070 1.88848 A15 1.96422 0.00013 0.00129 0.00107 0.00235 1.96657 A16 1.86421 -0.00007 -0.00097 -0.00184 -0.00281 1.86140 A17 1.91557 -0.00003 -0.00023 -0.00005 -0.00030 1.91528 A18 1.91687 -0.00002 -0.00016 -0.00085 -0.00102 1.91585 A19 2.01960 0.00000 0.00023 -0.00035 -0.00012 2.01948 A20 2.18620 0.00005 0.00049 0.00032 0.00081 2.18701 A21 2.07726 -0.00005 -0.00071 0.00007 -0.00064 2.07662 A22 2.12330 0.00000 -0.00018 0.00018 0.00000 2.12329 A23 2.12735 0.00000 0.00002 -0.00031 -0.00029 2.12706 A24 2.03252 0.00001 0.00016 0.00014 0.00030 2.03282 D1 3.14141 0.00000 -0.00003 -0.00134 -0.00137 3.14004 D2 0.01693 0.00000 -0.00013 -0.00477 -0.00490 0.01204 D3 -0.00548 -0.00001 -0.00015 -0.00112 -0.00127 -0.00675 D4 -3.12995 -0.00001 -0.00025 -0.00455 -0.00479 -3.13475 D5 -2.15172 0.00014 0.00210 0.04681 0.04890 -2.10282 D6 -0.10724 0.00003 0.00067 0.04405 0.04472 -0.06252 D7 2.02731 0.00011 0.00161 0.04556 0.04716 2.07448 D8 1.00649 0.00014 0.00201 0.04348 0.04548 1.05197 D9 3.05097 0.00003 0.00058 0.04072 0.04130 3.09227 D10 -1.09766 0.00010 0.00151 0.04223 0.04374 -1.05392 D11 1.00526 -0.00006 -0.00069 -0.00117 -0.00187 1.00339 D12 -1.02076 0.00004 0.00048 0.00018 0.00066 -1.02010 D13 -3.14154 0.00000 0.00000 -0.00005 -0.00005 3.14159 D14 -1.11553 -0.00009 -0.00118 -0.00139 -0.00257 -1.11811 D15 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14159 D16 1.02085 -0.00004 -0.00049 -0.00027 -0.00076 1.02009 D17 -3.14154 0.00000 0.00000 -0.00005 -0.00005 3.14159 D18 1.11563 0.00009 0.00117 0.00129 0.00247 1.11810 D19 -1.00516 0.00006 0.00069 0.00107 0.00176 -1.00340 D20 1.09767 -0.00010 -0.00151 -0.04224 -0.04375 1.05392 D21 -2.02730 -0.00011 -0.00160 -0.04557 -0.04717 -2.07448 D22 -3.05096 -0.00003 -0.00058 -0.04073 -0.04131 -3.09227 D23 0.10725 -0.00003 -0.00067 -0.04406 -0.04473 0.06252 D24 -1.00648 -0.00014 -0.00201 -0.04349 -0.04550 -1.05197 D25 2.15173 -0.00014 -0.00210 -0.04682 -0.04892 2.10282 D26 -0.01693 0.00000 0.00013 0.00477 0.00490 -0.01204 D27 3.12995 0.00001 0.00025 0.00455 0.00479 3.13475 D28 -3.14141 0.00000 0.00003 0.00134 0.00137 -3.14004 D29 0.00548 0.00001 0.00015 0.00112 0.00127 0.00675 Item Value Threshold Converged? Maximum Force 0.001106 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.067032 0.001800 NO RMS Displacement 0.025073 0.001200 NO Predicted change in Energy=-2.882696D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999560 -0.225307 0.134164 2 1 0 3.034199 -1.313072 0.113987 3 1 0 3.924613 0.284192 0.390920 4 6 0 1.881482 0.444607 -0.147342 5 1 0 1.895568 1.535824 -0.112474 6 6 0 0.560118 -0.179832 -0.503083 7 1 0 0.246198 0.157314 -1.501648 8 1 0 0.668776 -1.270957 -0.559176 9 6 0 -0.560119 0.179827 0.503081 10 1 0 -0.668774 1.270952 0.559177 11 1 0 -0.246201 -0.157323 1.501645 12 6 0 -1.881485 -0.444608 0.147338 13 1 0 -1.895574 -1.535825 0.112466 14 6 0 -2.999562 0.225310 -0.134165 15 1 0 -3.034198 1.313076 -0.113984 16 1 0 -3.924616 -0.284185 -0.390921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088504 0.000000 3 H 1.086847 1.849536 0.000000 4 C 1.333465 2.118133 2.118925 0.000000 5 H 2.093134 3.076358 2.436599 1.091865 0.000000 6 C 2.521712 2.790356 3.512035 1.504154 2.208954 7 H 3.225411 3.541929 4.138677 2.142623 2.559398 8 H 2.647010 2.459705 3.731173 2.140894 3.095575 9 C 3.601604 3.911428 4.487349 2.540585 2.871940 10 H 3.984482 4.537333 4.701193 2.772331 2.664042 11 H 3.522725 3.744646 4.338702 2.758353 3.171640 12 C 4.885987 4.991923 5.856727 3.877816 4.272674 13 H 5.067570 4.934804 6.104472 4.272676 4.884505 14 C 6.022002 6.231731 6.944305 4.885985 5.067565 15 H 6.231728 6.616197 7.052558 4.991919 4.934796 16 H 6.944307 7.052564 7.908523 5.856727 6.104467 6 7 8 9 10 6 C 0.000000 7 H 1.099702 0.000000 8 H 1.097956 1.762607 0.000000 9 C 1.548112 2.160923 2.177923 0.000000 10 H 2.177922 2.514829 3.082378 1.097956 0.000000 11 H 2.160923 3.059611 2.514825 1.099702 1.762607 12 C 2.540586 2.758351 2.772335 1.504154 2.140894 13 H 2.871940 3.171635 2.664047 2.208954 3.095575 14 C 3.601605 3.522725 3.984488 2.521711 2.647010 15 H 3.911429 3.744649 4.537338 2.790356 2.459705 16 H 4.487350 4.338701 4.701200 3.512035 3.731173 11 12 13 14 15 11 H 0.000000 12 C 2.142623 0.000000 13 H 2.559398 1.091865 0.000000 14 C 3.225411 1.333465 2.093134 0.000000 15 H 3.541928 2.118133 3.076358 1.088504 0.000000 16 H 4.138676 2.118925 2.436599 1.086847 1.849536 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 3.000449 0.201844 -0.150638 2 1 0 3.039616 1.287788 -0.214146 3 1 0 3.923332 -0.329731 -0.367322 4 6 0 1.879642 -0.439787 0.181371 5 1 0 1.889184 -1.530504 0.230505 6 6 0 0.560947 0.215646 0.487851 7 1 0 0.245797 -0.042420 1.509334 8 1 0 0.674152 1.307393 0.459905 9 6 0 -0.560947 -0.215642 -0.487851 10 1 0 -0.674148 -1.307389 -0.459909 11 1 0 -0.245798 0.042428 -1.509334 12 6 0 -1.879643 0.439787 -0.181369 13 1 0 -1.889188 1.530504 -0.230499 14 6 0 -3.000449 -0.201848 0.150637 15 1 0 -3.039613 -1.287792 0.214141 16 1 0 -3.923333 0.329723 0.367322 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3082456 1.3340520 1.3134577 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 211.4741911978 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= 3.44D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "D:\Transition states\anti2631Freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999603 0.028162 -0.000326 0.000623 Ang= 3.23 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. 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) = -234.611711345 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0103 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 0.000018341 -0.000016065 0.000012017 2 1 0.000001251 -0.000007572 0.000005606 3 1 -0.000001334 0.000000298 -0.000003596 4 6 -0.000005147 0.000047584 0.000027314 5 1 0.000011587 0.000012097 -0.000017689 6 6 -0.000018315 -0.000030683 -0.000006503 7 1 -0.000019229 0.000015287 -0.000010536 8 1 -0.000010626 -0.000009432 -0.000010182 9 6 0.000018314 0.000030643 0.000006573 10 1 0.000010590 0.000009449 0.000010161 11 1 0.000019239 -0.000015238 0.000010516 12 6 0.000005160 -0.000047604 -0.000027338 13 1 -0.000011585 -0.000012096 0.000017689 14 6 -0.000018328 0.000016055 -0.000012020 15 1 -0.000001250 0.000007575 -0.000005600 16 1 0.000001331 -0.000000299 0.000003587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047604 RMS 0.000016848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042532 RMS 0.000013206 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.94D-05 DEPred=-2.88D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 6.9105D-01 4.7244D-01 Trust test= 1.02D+00 RLast= 1.57D-01 DXMaxT set to 4.72D-01 ITU= 1 1 0 Eigenvalues --- 0.00217 0.00235 0.00284 0.01941 0.01952 Eigenvalues --- 0.03217 0.03237 0.03986 0.04026 0.04118 Eigenvalues --- 0.04474 0.04584 0.04644 0.07705 0.07706 Eigenvalues --- 0.10031 0.11016 0.11080 0.11514 0.11685 Eigenvalues --- 0.12621 0.13450 0.14105 0.15863 0.17316 Eigenvalues --- 0.17470 0.20889 0.26294 0.30369 0.31715 Eigenvalues --- 0.35416 0.35644 0.35835 0.36194 0.37705 Eigenvalues --- 0.38053 0.38678 0.38754 0.39036 0.39234 Eigenvalues --- 0.69084 0.70697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.91595247D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91343 0.08657 Iteration 1 RMS(Cart)= 0.00262341 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05697 0.00001 -0.00010 0.00012 0.00002 2.05699 R2 2.05384 0.00000 -0.00010 0.00010 0.00000 2.05384 R3 2.51988 0.00003 -0.00014 0.00019 0.00005 2.51993 R4 2.06333 0.00001 -0.00013 0.00014 0.00001 2.06334 R5 2.84244 0.00004 0.00005 0.00010 0.00015 2.84259 R6 2.07814 0.00002 -0.00016 0.00016 0.00000 2.07814 R7 2.07484 0.00001 -0.00012 0.00012 0.00001 2.07484 R8 2.92551 -0.00002 0.00017 -0.00005 0.00012 2.92563 R9 2.07484 0.00001 -0.00012 0.00012 0.00001 2.07484 R10 2.07814 0.00002 -0.00016 0.00016 0.00000 2.07814 R11 2.84244 0.00004 0.00005 0.00010 0.00015 2.84259 R12 2.06333 0.00001 -0.00013 0.00014 0.00001 2.06334 R13 2.51988 0.00003 -0.00014 0.00019 0.00005 2.51993 R14 2.05697 0.00001 -0.00010 0.00012 0.00002 2.05699 R15 2.05384 0.00000 -0.00010 0.00010 0.00000 2.05384 A1 2.03282 0.00000 -0.00003 0.00002 -0.00001 2.03281 A2 2.12329 0.00000 0.00000 0.00001 0.00001 2.12331 A3 2.12706 0.00000 0.00003 -0.00003 -0.00001 2.12705 A4 2.07662 0.00000 0.00006 -0.00004 0.00001 2.07663 A5 2.18701 -0.00002 -0.00007 -0.00007 -0.00014 2.18687 A6 2.01948 0.00001 0.00001 0.00011 0.00012 2.01961 A7 1.91585 0.00001 0.00009 0.00006 0.00014 1.91600 A8 1.91528 0.00002 0.00003 0.00014 0.00017 1.91544 A9 1.96657 -0.00002 -0.00020 0.00001 -0.00019 1.96638 A10 1.86140 0.00000 0.00024 -0.00016 0.00009 1.86149 A11 1.88848 0.00000 -0.00006 -0.00005 -0.00011 1.88837 A12 1.91314 0.00000 -0.00007 -0.00001 -0.00008 1.91305 A13 1.91314 0.00000 -0.00007 -0.00001 -0.00008 1.91305 A14 1.88848 0.00000 -0.00006 -0.00005 -0.00011 1.88837 A15 1.96657 -0.00002 -0.00020 0.00001 -0.00019 1.96638 A16 1.86140 0.00000 0.00024 -0.00016 0.00009 1.86149 A17 1.91528 0.00002 0.00003 0.00014 0.00017 1.91544 A18 1.91585 0.00001 0.00009 0.00006 0.00014 1.91600 A19 2.01948 0.00001 0.00001 0.00011 0.00012 2.01961 A20 2.18701 -0.00002 -0.00007 -0.00007 -0.00014 2.18687 A21 2.07662 0.00000 0.00006 -0.00004 0.00001 2.07663 A22 2.12329 0.00000 0.00000 0.00001 0.00001 2.12331 A23 2.12706 0.00000 0.00003 -0.00003 -0.00001 2.12705 A24 2.03282 0.00000 -0.00003 0.00002 -0.00001 2.03281 D1 3.14004 0.00000 0.00012 -0.00002 0.00010 3.14014 D2 0.01204 -0.00001 0.00042 -0.00016 0.00026 0.01230 D3 -0.00675 0.00000 0.00011 0.00003 0.00014 -0.00661 D4 -3.13475 0.00000 0.00041 -0.00012 0.00030 -3.13445 D5 -2.10282 -0.00002 -0.00423 -0.00076 -0.00499 -2.10781 D6 -0.06252 0.00000 -0.00387 -0.00083 -0.00470 -0.06722 D7 2.07448 -0.00001 -0.00408 -0.00074 -0.00482 2.06965 D8 1.05197 -0.00002 -0.00394 -0.00090 -0.00483 1.04714 D9 3.09227 -0.00001 -0.00358 -0.00097 -0.00455 3.08772 D10 -1.05392 -0.00001 -0.00379 -0.00088 -0.00466 -1.05858 D11 1.00339 0.00000 0.00016 -0.00018 -0.00002 1.00337 D12 -1.02010 0.00000 -0.00006 0.00004 -0.00001 -1.02011 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11811 0.00000 0.00022 -0.00022 0.00000 -1.11811 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02009 0.00000 0.00007 -0.00004 0.00002 1.02011 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11810 0.00000 -0.00021 0.00022 0.00001 1.11811 D19 -1.00340 0.00000 -0.00015 0.00018 0.00003 -1.00337 D20 1.05392 0.00001 0.00379 0.00088 0.00467 1.05858 D21 -2.07448 0.00001 0.00408 0.00074 0.00482 -2.06966 D22 -3.09227 0.00001 0.00358 0.00097 0.00455 -3.08772 D23 0.06252 0.00000 0.00387 0.00083 0.00470 0.06722 D24 -1.05197 0.00002 0.00394 0.00090 0.00484 -1.04714 D25 2.10282 0.00002 0.00423 0.00076 0.00499 2.10781 D26 -0.01204 0.00001 -0.00042 0.00016 -0.00026 -0.01230 D27 3.13475 0.00000 -0.00041 0.00011 -0.00030 3.13445 D28 -3.14004 0.00000 -0.00012 0.00002 -0.00010 -3.14014 D29 0.00675 0.00000 -0.00011 -0.00003 -0.00014 0.00661 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006988 0.001800 NO RMS Displacement 0.002624 0.001200 NO Predicted change in Energy=-3.430623D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998372 -0.225160 0.135107 2 1 0 3.031977 -1.313007 0.117127 3 1 0 3.923672 0.283947 0.391749 4 6 0 1.881193 0.445300 -0.148782 5 1 0 1.896328 1.536579 -0.116166 6 6 0 0.559486 -0.178779 -0.504207 7 1 0 0.244077 0.160330 -1.501637 8 1 0 0.668133 -1.269793 -0.562529 9 6 0 -0.559488 0.178778 0.504205 10 1 0 -0.668135 1.269792 0.562527 11 1 0 -0.244079 -0.160331 1.501635 12 6 0 -1.881195 -0.445301 0.148780 13 1 0 -1.896330 -1.536579 0.116164 14 6 0 -2.998374 0.225159 -0.135109 15 1 0 -3.031979 1.313007 -0.117129 16 1 0 -3.923674 -0.283947 -0.391751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088515 0.000000 3 H 1.086846 1.849540 0.000000 4 C 1.333491 2.118173 2.118945 0.000000 5 H 2.093170 3.076404 2.436634 1.091871 0.000000 6 C 2.521714 2.790294 3.512065 1.504231 2.209112 7 H 3.227023 3.544504 4.140001 2.142796 2.558031 8 H 2.647257 2.459991 3.731392 2.141085 3.095711 9 C 3.599690 3.908180 4.485803 2.540541 2.873937 10 H 3.982568 4.534321 4.699547 2.772151 2.666134 11 H 3.519246 3.738725 4.335825 2.758160 3.174606 12 C 4.884550 4.989306 5.855537 3.877793 4.274076 13 H 5.067375 4.933375 6.104317 4.274076 4.886976 14 C 6.019699 6.228540 6.942316 4.884550 5.067375 15 H 6.228540 6.612290 7.049751 4.989306 4.933375 16 H 6.942316 7.049752 7.906782 5.855537 6.104316 6 7 8 9 10 6 C 0.000000 7 H 1.099702 0.000000 8 H 1.097961 1.762669 0.000000 9 C 1.548174 2.160893 2.177919 0.000000 10 H 2.177919 2.514719 3.082346 1.097961 0.000000 11 H 2.160893 3.059537 2.514719 1.099702 1.762669 12 C 2.540541 2.758160 2.772151 1.504231 2.141085 13 H 2.873937 3.174606 2.666134 2.209112 3.095711 14 C 3.599690 3.519246 3.982568 2.521714 2.647257 15 H 3.908180 3.738725 4.534321 2.790294 2.459991 16 H 4.485803 4.335824 4.699548 3.512065 3.731392 11 12 13 14 15 11 H 0.000000 12 C 2.142796 0.000000 13 H 2.558031 1.091871 0.000000 14 C 3.227023 1.333491 2.093170 0.000000 15 H 3.544504 2.118173 3.076404 1.088515 0.000000 16 H 4.140001 2.118945 2.436634 1.086846 1.849540 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 2.999220 0.203148 -0.150345 2 1 0 3.037111 1.289368 -0.209962 3 1 0 3.922475 -0.326599 -0.369892 4 6 0 1.879444 -0.440963 0.180445 5 1 0 1.890277 -1.531841 0.225716 6 6 0 0.560249 0.212066 0.490265 7 1 0 0.243630 -0.053825 1.509284 8 1 0 0.673199 1.304026 0.470673 9 6 0 -0.560249 -0.212066 -0.490265 10 1 0 -0.673199 -1.304026 -0.470673 11 1 0 -0.243630 0.053825 -1.509284 12 6 0 -1.879444 0.440963 -0.180445 13 1 0 -1.890277 1.531841 -0.225716 14 6 0 -2.999220 -0.203148 0.150345 15 1 0 -3.037111 -1.289368 0.209962 16 1 0 -3.922475 0.326599 0.369892 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2768643 1.3347294 1.3143333 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 211.4837372883 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= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "D:\Transition states\anti2631Freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002793 0.000034 -0.000067 Ang= -0.32 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.611711678 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0103 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 0.000003451 -0.000001968 0.000000719 2 1 -0.000000122 -0.000000331 0.000000008 3 1 0.000000169 0.000000064 -0.000000083 4 6 -0.000005862 -0.000001217 -0.000001797 5 1 -0.000000815 0.000001041 -0.000000448 6 6 0.000002246 -0.000000331 0.000001063 7 1 -0.000000245 0.000001522 -0.000001685 8 1 0.000001541 -0.000000564 0.000000597 9 6 -0.000002239 0.000000330 -0.000001058 10 1 -0.000001543 0.000000564 -0.000000599 11 1 0.000000245 -0.000001521 0.000001682 12 6 0.000005856 0.000001220 0.000001796 13 1 0.000000816 -0.000001043 0.000000448 14 6 -0.000003452 0.000001969 -0.000000719 15 1 0.000000123 0.000000328 -0.000000008 16 1 -0.000000168 -0.000000064 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005862 RMS 0.000001732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004225 RMS 0.000001173 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.32D-07 DEPred=-3.43D-07 R= 9.69D-01 Trust test= 9.69D-01 RLast= 1.65D-02 DXMaxT set to 4.72D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00217 0.00234 0.00284 0.01941 0.01951 Eigenvalues --- 0.03217 0.03237 0.03986 0.04026 0.04118 Eigenvalues --- 0.04480 0.04584 0.04644 0.07706 0.07706 Eigenvalues --- 0.10031 0.11017 0.11080 0.11516 0.11685 Eigenvalues --- 0.12621 0.13450 0.14105 0.15863 0.17320 Eigenvalues --- 0.17470 0.20867 0.26336 0.30369 0.31749 Eigenvalues --- 0.35418 0.35644 0.35889 0.36194 0.37724 Eigenvalues --- 0.38053 0.38682 0.38754 0.39019 0.39234 Eigenvalues --- 0.69045 0.70697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.58713817D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.00300 -0.00268 -0.00032 Iteration 1 RMS(Cart)= 0.00000883 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 2.05699 0.00000 0.00000 0.00000 0.00000 2.05700 R2 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R3 2.51993 0.00000 0.00000 0.00001 0.00001 2.51994 R4 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R5 2.84259 0.00000 0.00000 -0.00001 -0.00001 2.84257 R6 2.07814 0.00000 0.00000 0.00001 0.00001 2.07814 R7 2.07484 0.00000 0.00000 0.00000 0.00000 2.07485 R8 2.92563 0.00000 0.00000 0.00001 0.00001 2.92563 R9 2.07484 0.00000 0.00000 0.00000 0.00000 2.07485 R10 2.07814 0.00000 0.00000 0.00001 0.00001 2.07814 R11 2.84259 0.00000 0.00000 -0.00001 -0.00001 2.84257 R12 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R13 2.51993 0.00000 0.00000 0.00001 0.00001 2.51994 R14 2.05699 0.00000 0.00000 0.00000 0.00000 2.05700 R15 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 A1 2.03281 0.00000 0.00000 0.00000 0.00000 2.03282 A2 2.12331 0.00000 0.00000 0.00000 0.00000 2.12330 A3 2.12705 0.00000 0.00000 0.00000 0.00000 2.12706 A4 2.07663 0.00000 0.00000 0.00000 0.00000 2.07664 A5 2.18687 0.00000 0.00000 0.00000 0.00000 2.18687 A6 2.01961 0.00000 0.00000 -0.00001 -0.00001 2.01960 A7 1.91600 0.00000 0.00000 0.00000 0.00000 1.91599 A8 1.91544 0.00000 0.00000 -0.00001 -0.00001 1.91543 A9 1.96638 0.00000 0.00000 0.00000 0.00000 1.96638 A10 1.86149 0.00000 0.00000 0.00001 0.00001 1.86150 A11 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 A12 1.91305 0.00000 0.00000 0.00001 0.00001 1.91306 A13 1.91305 0.00000 0.00000 0.00001 0.00001 1.91306 A14 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 A15 1.96638 0.00000 0.00000 0.00000 0.00000 1.96638 A16 1.86149 0.00000 0.00000 0.00001 0.00001 1.86150 A17 1.91544 0.00000 0.00000 -0.00001 -0.00001 1.91543 A18 1.91600 0.00000 0.00000 0.00000 0.00000 1.91599 A19 2.01961 0.00000 0.00000 -0.00001 -0.00001 2.01960 A20 2.18687 0.00000 0.00000 0.00000 0.00000 2.18687 A21 2.07663 0.00000 0.00000 0.00000 0.00000 2.07664 A22 2.12331 0.00000 0.00000 0.00000 0.00000 2.12330 A23 2.12705 0.00000 0.00000 0.00000 0.00000 2.12706 A24 2.03281 0.00000 0.00000 0.00000 0.00000 2.03282 D1 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D2 0.01230 0.00000 0.00000 0.00000 0.00000 0.01230 D3 -0.00661 0.00000 0.00000 0.00000 0.00000 -0.00661 D4 -3.13445 0.00000 0.00000 0.00000 0.00000 -3.13444 D5 -2.10781 0.00000 0.00000 -0.00002 -0.00002 -2.10783 D6 -0.06722 0.00000 0.00000 -0.00001 -0.00001 -0.06723 D7 2.06965 0.00000 0.00000 -0.00001 -0.00001 2.06965 D8 1.04714 0.00000 0.00000 -0.00002 -0.00002 1.04712 D9 3.08772 0.00000 0.00000 -0.00001 -0.00001 3.08772 D10 -1.05858 0.00000 0.00000 -0.00001 -0.00001 -1.05859 D11 1.00337 0.00000 0.00000 0.00001 0.00001 1.00338 D12 -1.02011 0.00000 0.00000 -0.00001 -0.00001 -1.02012 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11811 0.00000 0.00000 0.00002 0.00002 -1.11809 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02011 0.00000 0.00000 0.00001 0.00001 1.02012 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11811 0.00000 0.00000 -0.00002 -0.00002 1.11809 D19 -1.00337 0.00000 0.00000 -0.00001 -0.00001 -1.00338 D20 1.05858 0.00000 0.00000 0.00001 0.00001 1.05859 D21 -2.06966 0.00000 0.00000 0.00001 0.00001 -2.06965 D22 -3.08772 0.00000 0.00000 0.00001 0.00001 -3.08772 D23 0.06722 0.00000 0.00000 0.00001 0.00001 0.06723 D24 -1.04714 0.00000 0.00000 0.00002 0.00002 -1.04712 D25 2.10781 0.00000 0.00000 0.00002 0.00002 2.10783 D26 -0.01230 0.00000 0.00000 0.00000 0.00000 -0.01230 D27 3.13445 0.00000 0.00000 0.00000 0.00000 3.13444 D28 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D29 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-1.548761D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0997 -DE/DX = 0.0 ! ! R7 R(6,8) 1.098 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5482 -DE/DX = 0.0 ! ! R9 R(9,10) 1.098 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4717 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6564 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8712 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9824 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2983 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.715 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7785 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7467 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6652 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6555 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.1956 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.6098 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.6098 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.1956 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6652 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6555 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7467 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7785 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.715 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2983 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9824 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6564 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8712 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4717 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9167 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.7046 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.3785 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.5905 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -120.7686 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -3.8516 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.5825 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 59.9965 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 176.9135 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.6524 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.489 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.4482 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.0628 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 180.0 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.4482 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.0628 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.4891 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.6524 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.5825 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -176.9135 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 3.8516 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -59.9965 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 120.7686 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.7046 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.5905 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9167 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.3785 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998372 -0.225160 0.135107 2 1 0 3.031977 -1.313007 0.117127 3 1 0 3.923672 0.283947 0.391749 4 6 0 1.881193 0.445300 -0.148782 5 1 0 1.896328 1.536579 -0.116166 6 6 0 0.559486 -0.178779 -0.504207 7 1 0 0.244077 0.160330 -1.501637 8 1 0 0.668133 -1.269793 -0.562529 9 6 0 -0.559488 0.178778 0.504205 10 1 0 -0.668135 1.269792 0.562527 11 1 0 -0.244079 -0.160331 1.501635 12 6 0 -1.881195 -0.445301 0.148780 13 1 0 -1.896330 -1.536579 0.116164 14 6 0 -2.998374 0.225159 -0.135109 15 1 0 -3.031979 1.313007 -0.117129 16 1 0 -3.923674 -0.283947 -0.391751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088515 0.000000 3 H 1.086846 1.849540 0.000000 4 C 1.333491 2.118173 2.118945 0.000000 5 H 2.093170 3.076404 2.436634 1.091871 0.000000 6 C 2.521714 2.790294 3.512065 1.504231 2.209112 7 H 3.227023 3.544504 4.140001 2.142796 2.558031 8 H 2.647257 2.459991 3.731392 2.141085 3.095711 9 C 3.599690 3.908180 4.485803 2.540541 2.873937 10 H 3.982568 4.534321 4.699547 2.772151 2.666134 11 H 3.519246 3.738725 4.335825 2.758160 3.174606 12 C 4.884550 4.989306 5.855537 3.877793 4.274076 13 H 5.067375 4.933375 6.104317 4.274076 4.886976 14 C 6.019699 6.228540 6.942316 4.884550 5.067375 15 H 6.228540 6.612290 7.049751 4.989306 4.933375 16 H 6.942316 7.049752 7.906782 5.855537 6.104316 6 7 8 9 10 6 C 0.000000 7 H 1.099702 0.000000 8 H 1.097961 1.762669 0.000000 9 C 1.548174 2.160893 2.177919 0.000000 10 H 2.177919 2.514719 3.082346 1.097961 0.000000 11 H 2.160893 3.059537 2.514719 1.099702 1.762669 12 C 2.540541 2.758160 2.772151 1.504231 2.141085 13 H 2.873937 3.174606 2.666134 2.209112 3.095711 14 C 3.599690 3.519246 3.982568 2.521714 2.647257 15 H 3.908180 3.738725 4.534321 2.790294 2.459991 16 H 4.485803 4.335824 4.699548 3.512065 3.731392 11 12 13 14 15 11 H 0.000000 12 C 2.142796 0.000000 13 H 2.558031 1.091871 0.000000 14 C 3.227023 1.333491 2.093170 0.000000 15 H 3.544504 2.118173 3.076404 1.088515 0.000000 16 H 4.140001 2.118945 2.436634 1.086846 1.849540 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 2.999220 0.203148 -0.150345 2 1 0 3.037111 1.289368 -0.209962 3 1 0 3.922475 -0.326599 -0.369892 4 6 0 1.879444 -0.440963 0.180445 5 1 0 1.890277 -1.531841 0.225716 6 6 0 0.560249 0.212066 0.490265 7 1 0 0.243630 -0.053825 1.509284 8 1 0 0.673199 1.304026 0.470673 9 6 0 -0.560249 -0.212066 -0.490265 10 1 0 -0.673199 -1.304026 -0.470673 11 1 0 -0.243630 0.053825 -1.509284 12 6 0 -1.879444 0.440963 -0.180445 13 1 0 -1.890277 1.531841 -0.225716 14 6 0 -2.999220 -0.203148 0.150345 15 1 0 -3.037111 -1.289368 0.209962 16 1 0 -3.922475 0.326599 0.369892 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2768643 1.3347294 1.3143333 ********************************************************************** 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 -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80862 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47485 -0.45810 -0.43916 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38020 -0.35060 -0.33829 Alpha occ. eigenvalues -- -0.32900 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02741 0.10996 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14704 0.15083 0.15795 0.18785 0.18828 Alpha virt. eigenvalues -- 0.19135 0.20591 0.24361 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37522 0.37743 0.48795 0.51646 0.53033 Alpha virt. eigenvalues -- 0.53181 0.54842 0.58047 0.60562 0.60755 Alpha virt. eigenvalues -- 0.65082 0.66978 0.67848 0.68783 0.70381 Alpha virt. eigenvalues -- 0.74652 0.76288 0.79368 0.83499 0.84897 Alpha virt. eigenvalues -- 0.86694 0.87553 0.90044 0.90132 0.93155 Alpha virt. eigenvalues -- 0.93340 0.95925 0.96570 0.99383 1.10447 Alpha virt. eigenvalues -- 1.17501 1.18905 1.30466 1.30963 1.33678 Alpha virt. eigenvalues -- 1.37827 1.47354 1.48768 1.60921 1.62166 Alpha virt. eigenvalues -- 1.67720 1.71134 1.75443 1.85535 1.90203 Alpha virt. eigenvalues -- 1.91173 1.94116 1.98930 1.99921 2.01707 Alpha virt. eigenvalues -- 2.08911 2.13620 2.20153 2.23351 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35737 2.41830 2.46358 2.51933 Alpha virt. eigenvalues -- 2.59872 2.61721 2.78458 2.78809 2.85136 Alpha virt. eigenvalues -- 2.93632 4.10562 4.12833 4.18608 4.32156 Alpha virt. eigenvalues -- 4.39385 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007049 0.368717 0.365375 0.685008 -0.047491 -0.032348 2 H 0.368717 0.574901 -0.043782 -0.035267 0.006120 -0.012405 3 H 0.365375 -0.043782 0.568444 -0.024692 -0.008203 0.004903 4 C 0.685008 -0.035267 -0.024692 4.770342 0.367101 0.388340 5 H -0.047491 0.006120 -0.008203 0.367101 0.610165 -0.056902 6 C -0.032348 -0.012405 0.004903 0.388340 -0.056902 5.054575 7 H 0.000818 0.000154 -0.000207 -0.032387 -0.001957 0.363118 8 H -0.006769 0.007085 0.000054 -0.037932 0.005400 0.367802 9 C -0.001593 0.000191 -0.000103 -0.041037 -0.002107 0.351909 10 H 0.000083 0.000020 0.000005 -0.002063 0.004042 -0.038445 11 H 0.001650 0.000066 -0.000051 0.000500 -0.000168 -0.043985 12 C -0.000045 -0.000008 0.000002 0.003960 0.000030 -0.041037 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002107 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001593 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C 0.000818 -0.006769 -0.001593 0.000083 0.001650 -0.000045 2 H 0.000154 0.007085 0.000191 0.000020 0.000066 -0.000008 3 H -0.000207 0.000054 -0.000103 0.000005 -0.000051 0.000002 4 C -0.032387 -0.037932 -0.041037 -0.002063 0.000500 0.003960 5 H -0.001957 0.005400 -0.002107 0.004042 -0.000168 0.000030 6 C 0.363118 0.367802 0.351909 -0.038445 -0.043985 -0.041037 7 H 0.596227 -0.035498 -0.043985 -0.004588 0.006297 0.000500 8 H -0.035498 0.597677 -0.038445 0.005349 -0.004588 -0.002063 9 C -0.043985 -0.038445 5.054575 0.367802 0.363118 0.388340 10 H -0.004588 0.005349 0.367802 0.597677 -0.035498 -0.037932 11 H 0.006297 -0.004588 0.363118 -0.035498 0.596227 -0.032387 12 C 0.000500 -0.002063 0.388340 -0.037932 -0.032387 4.770342 13 H -0.000168 0.004042 -0.056902 0.005400 -0.001957 0.367101 14 C 0.001650 0.000083 -0.032348 -0.006769 0.000818 0.685008 15 H 0.000066 0.000020 -0.012405 0.007085 0.000154 -0.035267 16 H -0.000051 0.000005 0.004903 0.000054 -0.000207 -0.024692 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002107 -0.001593 0.000191 -0.000103 7 H -0.000168 0.001650 0.000066 -0.000051 8 H 0.004042 0.000083 0.000020 0.000005 9 C -0.056902 -0.032348 -0.012405 0.004903 10 H 0.005400 -0.006769 0.007085 0.000054 11 H -0.001957 0.000818 0.000154 -0.000207 12 C 0.367101 0.685008 -0.035267 -0.024692 13 H 0.610165 -0.047491 0.006120 -0.008203 14 C -0.047491 5.007049 0.368717 0.365375 15 H 0.006120 0.368717 0.574901 -0.043782 16 H -0.008203 0.365375 -0.043782 0.568444 Mulliken charges: 1 1 C -0.340453 2 H 0.134208 3 H 0.138255 4 C -0.041853 5 H 0.123964 6 C -0.301912 7 H 0.150013 8 H 0.137778 9 C -0.301912 10 H 0.137778 11 H 0.150013 12 C -0.041853 13 H 0.123964 14 C -0.340453 15 H 0.134208 16 H 0.138255 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067990 4 C 0.082111 6 C -0.014122 9 C -0.014122 12 C 0.082111 14 C -0.067990 Electronic spatial extent (au): = 926.2916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3815 YY= -35.8020 ZZ= -40.5339 XY= -0.1564 XZ= -1.1407 YZ= -0.4387 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1424 YY= 2.4372 ZZ= -2.2947 XY= -0.1564 XZ= -1.1407 YZ= -0.4387 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5194 YYYY= -100.4459 ZZZZ= -83.7595 XXXY= -8.2820 XXXZ= -27.2869 YYYX= 1.2012 YYYZ= -0.9519 ZZZX= 0.3443 ZZZY= -0.9024 XXYY= -187.1110 XXZZ= -215.9165 YYZZ= -33.4070 XXYZ= -0.2053 YYXZ= -0.4415 ZZXY= -0.0974 N-N= 2.114837372883D+02 E-N=-9.649340333934D+02 KE= 2.322230148602D+02 1|1| IMPERIAL COLLEGE-CHWS-123|FOpt|RB3LYP|6-31G(d)|C6H10|JB713|15-Dec -2015|0||# opt=(calcfc,noeigen) freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,2.9983723415,-0.22 51598988,0.1351070001|H,3.0319769227,-1.3130071794,0.1171272199|H,3.92 36716515,0.2839465626,0.3917493133|C,1.8811931563,0.4453000398,-0.1487 817385|H,1.8963278751,1.5365785828,-0.1161657573|C,0.559485877,-0.1787 789454,-0.5042067859|H,0.2440769029,0.1603303066,-1.5016372714|H,0.668 1332694,-1.2697930215,-0.5625289868|C,-0.5594878458,0.1787780922,0.504 2049374|H,-0.6681351598,1.2697921713,0.562527236|H,-0.2440789019,-0.16 03312571,1.5016354048|C,-1.8811951411,-0.4453007934,0.1487798112|H,-1. 8963299116,-1.5365793281,0.1161636794|C,-2.998374297,0.2251592326,-0.1 351088432|H,-3.0319788363,1.313006516,-0.1171289171|H,-3.923673633,-0. 2839471505,-0.3917512317||Version=EM64W-G09RevD.01|State=1-A|HF=-234.6 117117|RMSD=8.284e-009|RMSF=1.732e-006|Dipole=0.,0.,0.|Quadrupole=-0.1 05202,1.8400023,-1.7348003,0.063167,0.8537425,-0.0760152|PG=C01 [X(C6H 10)]||@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 3 minutes 51.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 13:24:24 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-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; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "D:\Transition states\anti2631Freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.9983723415,-0.2251598988,0.1351070001 H,0,3.0319769227,-1.3130071794,0.1171272199 H,0,3.9236716515,0.2839465626,0.3917493133 C,0,1.8811931563,0.4453000398,-0.1487817385 H,0,1.8963278751,1.5365785828,-0.1161657573 C,0,0.559485877,-0.1787789454,-0.5042067859 H,0,0.2440769029,0.1603303066,-1.5016372714 H,0,0.6681332694,-1.2697930215,-0.5625289868 C,0,-0.5594878458,0.1787780922,0.5042049374 H,0,-0.6681351598,1.2697921713,0.562527236 H,0,-0.2440789019,-0.1603312571,1.5016354048 C,0,-1.8811951411,-0.4453007934,0.1487798112 H,0,-1.8963299116,-1.5365793281,0.1161636794 C,0,-2.998374297,0.2251592326,-0.1351088432 H,0,-3.0319788363,1.313006516,-0.1171289171 H,0,-3.923673633,-0.2839471505,-0.3917512317 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0868 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3335 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0919 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.5042 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0997 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.098 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5482 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.098 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0997 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5042 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0919 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3335 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0885 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0868 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.4717 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.6564 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8712 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.9824 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.2983 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.715 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 109.7785 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 109.7467 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 112.6652 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 106.6555 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 108.1956 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 109.6098 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 109.6098 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 108.1956 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 112.6652 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 106.6555 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.7467 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.7785 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 115.715 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 125.2983 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 118.9824 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 121.6564 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 121.8712 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.4717 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.9167 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.7046 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.3785 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.5905 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -120.7686 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -3.8516 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) 118.5825 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) 59.9965 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) 176.9135 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) -60.6524 calculate D2E/DX2 analytically ! ! D11 D(4,6,9,10) 57.489 calculate D2E/DX2 analytically ! ! D12 D(4,6,9,11) -58.4482 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,12) 180.0 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) -64.0628 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) 180.0 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) 58.4482 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) 180.0 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) 64.0628 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) -57.4891 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) 60.6524 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) -118.5825 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) -176.9135 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) 3.8516 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) -59.9965 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) 120.7686 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) -0.7046 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) 179.5905 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) -179.9167 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) 0.3785 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998372 -0.225160 0.135107 2 1 0 3.031977 -1.313007 0.117127 3 1 0 3.923672 0.283947 0.391749 4 6 0 1.881193 0.445300 -0.148782 5 1 0 1.896328 1.536579 -0.116166 6 6 0 0.559486 -0.178779 -0.504207 7 1 0 0.244077 0.160330 -1.501637 8 1 0 0.668133 -1.269793 -0.562529 9 6 0 -0.559488 0.178778 0.504205 10 1 0 -0.668135 1.269792 0.562527 11 1 0 -0.244079 -0.160331 1.501635 12 6 0 -1.881195 -0.445301 0.148780 13 1 0 -1.896330 -1.536579 0.116164 14 6 0 -2.998374 0.225159 -0.135109 15 1 0 -3.031979 1.313007 -0.117129 16 1 0 -3.923674 -0.283947 -0.391751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088515 0.000000 3 H 1.086846 1.849540 0.000000 4 C 1.333491 2.118173 2.118945 0.000000 5 H 2.093170 3.076404 2.436634 1.091871 0.000000 6 C 2.521714 2.790294 3.512065 1.504231 2.209112 7 H 3.227023 3.544504 4.140001 2.142796 2.558031 8 H 2.647257 2.459991 3.731392 2.141085 3.095711 9 C 3.599690 3.908180 4.485803 2.540541 2.873937 10 H 3.982568 4.534321 4.699547 2.772151 2.666134 11 H 3.519246 3.738725 4.335825 2.758160 3.174606 12 C 4.884550 4.989306 5.855537 3.877793 4.274076 13 H 5.067375 4.933375 6.104317 4.274076 4.886976 14 C 6.019699 6.228540 6.942316 4.884550 5.067375 15 H 6.228540 6.612290 7.049751 4.989306 4.933375 16 H 6.942316 7.049752 7.906782 5.855537 6.104316 6 7 8 9 10 6 C 0.000000 7 H 1.099702 0.000000 8 H 1.097961 1.762669 0.000000 9 C 1.548174 2.160893 2.177919 0.000000 10 H 2.177919 2.514719 3.082346 1.097961 0.000000 11 H 2.160893 3.059537 2.514719 1.099702 1.762669 12 C 2.540541 2.758160 2.772151 1.504231 2.141085 13 H 2.873937 3.174606 2.666134 2.209112 3.095711 14 C 3.599690 3.519246 3.982568 2.521714 2.647257 15 H 3.908180 3.738725 4.534321 2.790294 2.459991 16 H 4.485803 4.335824 4.699548 3.512065 3.731392 11 12 13 14 15 11 H 0.000000 12 C 2.142796 0.000000 13 H 2.558031 1.091871 0.000000 14 C 3.227023 1.333491 2.093170 0.000000 15 H 3.544504 2.118173 3.076404 1.088515 0.000000 16 H 4.140001 2.118945 2.436634 1.086846 1.849540 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 2.999220 0.203148 -0.150345 2 1 0 3.037111 1.289368 -0.209962 3 1 0 3.922475 -0.326599 -0.369892 4 6 0 1.879444 -0.440963 0.180445 5 1 0 1.890277 -1.531841 0.225716 6 6 0 0.560249 0.212066 0.490265 7 1 0 0.243630 -0.053825 1.509284 8 1 0 0.673199 1.304026 0.470673 9 6 0 -0.560249 -0.212066 -0.490265 10 1 0 -0.673199 -1.304026 -0.470673 11 1 0 -0.243630 0.053825 -1.509284 12 6 0 -1.879444 0.440963 -0.180445 13 1 0 -1.890277 1.531841 -0.225716 14 6 0 -2.999220 -0.203148 0.150345 15 1 0 -3.037111 -1.289368 0.209962 16 1 0 -3.922475 0.326599 0.369892 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2768643 1.3347294 1.3143333 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 211.4837372883 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= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "D:\Transition states\anti2631Freq.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=19629291. 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) = -234.611711678 A.U. after 1 cycles NFock= 1 Conv=0.46D-08 -V/T= 2.0103 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=19575916. 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= 7.65D+01 5.72D+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= 5.56D+00 4.92D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.52D-02 4.08D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.86D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.30D-08 4.21D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.88D-11 6.59D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 259 with 51 vectors. Isotropic polarizability for W= 0.000000 63.29 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 -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80862 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47485 -0.45810 -0.43916 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38020 -0.35060 -0.33829 Alpha occ. eigenvalues -- -0.32900 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02741 0.10996 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14704 0.15083 0.15795 0.18785 0.18828 Alpha virt. eigenvalues -- 0.19135 0.20591 0.24361 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37522 0.37743 0.48795 0.51646 0.53033 Alpha virt. eigenvalues -- 0.53181 0.54842 0.58047 0.60562 0.60755 Alpha virt. eigenvalues -- 0.65082 0.66978 0.67848 0.68783 0.70381 Alpha virt. eigenvalues -- 0.74652 0.76288 0.79368 0.83499 0.84897 Alpha virt. eigenvalues -- 0.86694 0.87553 0.90044 0.90132 0.93155 Alpha virt. eigenvalues -- 0.93340 0.95925 0.96570 0.99383 1.10447 Alpha virt. eigenvalues -- 1.17501 1.18905 1.30466 1.30963 1.33678 Alpha virt. eigenvalues -- 1.37827 1.47354 1.48768 1.60921 1.62166 Alpha virt. eigenvalues -- 1.67720 1.71134 1.75443 1.85535 1.90203 Alpha virt. eigenvalues -- 1.91173 1.94116 1.98930 1.99921 2.01707 Alpha virt. eigenvalues -- 2.08911 2.13620 2.20153 2.23351 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35737 2.41830 2.46358 2.51933 Alpha virt. eigenvalues -- 2.59872 2.61721 2.78458 2.78809 2.85136 Alpha virt. eigenvalues -- 2.93632 4.10562 4.12833 4.18608 4.32156 Alpha virt. eigenvalues -- 4.39385 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007049 0.368717 0.365375 0.685008 -0.047491 -0.032348 2 H 0.368717 0.574901 -0.043782 -0.035267 0.006120 -0.012405 3 H 0.365375 -0.043782 0.568443 -0.024692 -0.008203 0.004903 4 C 0.685008 -0.035267 -0.024692 4.770343 0.367101 0.388340 5 H -0.047491 0.006120 -0.008203 0.367101 0.610165 -0.056902 6 C -0.032348 -0.012405 0.004903 0.388340 -0.056902 5.054574 7 H 0.000818 0.000154 -0.000207 -0.032387 -0.001957 0.363118 8 H -0.006769 0.007085 0.000054 -0.037932 0.005400 0.367802 9 C -0.001593 0.000191 -0.000103 -0.041037 -0.002107 0.351909 10 H 0.000083 0.000020 0.000005 -0.002063 0.004042 -0.038445 11 H 0.001650 0.000066 -0.000051 0.000500 -0.000168 -0.043985 12 C -0.000045 -0.000008 0.000002 0.003960 0.000030 -0.041037 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002107 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001593 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C 0.000818 -0.006769 -0.001593 0.000083 0.001650 -0.000045 2 H 0.000154 0.007085 0.000191 0.000020 0.000066 -0.000008 3 H -0.000207 0.000054 -0.000103 0.000005 -0.000051 0.000002 4 C -0.032387 -0.037932 -0.041037 -0.002063 0.000500 0.003960 5 H -0.001957 0.005400 -0.002107 0.004042 -0.000168 0.000030 6 C 0.363118 0.367802 0.351909 -0.038445 -0.043985 -0.041037 7 H 0.596227 -0.035498 -0.043985 -0.004588 0.006297 0.000500 8 H -0.035498 0.597677 -0.038445 0.005349 -0.004588 -0.002063 9 C -0.043985 -0.038445 5.054574 0.367802 0.363118 0.388340 10 H -0.004588 0.005349 0.367802 0.597677 -0.035498 -0.037932 11 H 0.006297 -0.004588 0.363118 -0.035498 0.596227 -0.032387 12 C 0.000500 -0.002063 0.388340 -0.037932 -0.032387 4.770343 13 H -0.000168 0.004042 -0.056902 0.005400 -0.001957 0.367101 14 C 0.001650 0.000083 -0.032348 -0.006769 0.000818 0.685008 15 H 0.000066 0.000020 -0.012405 0.007085 0.000154 -0.035267 16 H -0.000051 0.000005 0.004903 0.000054 -0.000207 -0.024692 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002107 -0.001593 0.000191 -0.000103 7 H -0.000168 0.001650 0.000066 -0.000051 8 H 0.004042 0.000083 0.000020 0.000005 9 C -0.056902 -0.032348 -0.012405 0.004903 10 H 0.005400 -0.006769 0.007085 0.000054 11 H -0.001957 0.000818 0.000154 -0.000207 12 C 0.367101 0.685008 -0.035267 -0.024692 13 H 0.610165 -0.047491 0.006120 -0.008203 14 C -0.047491 5.007049 0.368717 0.365375 15 H 0.006120 0.368717 0.574901 -0.043782 16 H -0.008203 0.365375 -0.043782 0.568443 Mulliken charges: 1 1 C -0.340453 2 H 0.134208 3 H 0.138255 4 C -0.041854 5 H 0.123965 6 C -0.301912 7 H 0.150013 8 H 0.137778 9 C -0.301912 10 H 0.137778 11 H 0.150013 12 C -0.041854 13 H 0.123965 14 C -0.340453 15 H 0.134208 16 H 0.138255 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067990 4 C 0.082111 6 C -0.014121 9 C -0.014121 12 C 0.082111 14 C -0.067990 APT charges: 1 1 C -0.106847 2 H 0.017953 3 H 0.013843 4 C 0.069884 5 H -0.013630 6 C 0.103729 7 H -0.043751 8 H -0.041180 9 C 0.103729 10 H -0.041180 11 H -0.043751 12 C 0.069884 13 H -0.013630 14 C -0.106847 15 H 0.017953 16 H 0.013843 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075052 4 C 0.056254 6 C 0.018798 9 C 0.018798 12 C 0.056254 14 C -0.075052 Electronic spatial extent (au): = 926.2916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3815 YY= -35.8020 ZZ= -40.5339 XY= -0.1564 XZ= -1.1407 YZ= -0.4387 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1424 YY= 2.4372 ZZ= -2.2947 XY= -0.1564 XZ= -1.1407 YZ= -0.4387 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5190 YYYY= -100.4459 ZZZZ= -83.7595 XXXY= -8.2819 XXXZ= -27.2870 YYYX= 1.2012 YYYZ= -0.9519 ZZZX= 0.3443 ZZZY= -0.9024 XXYY= -187.1110 XXZZ= -215.9165 YYZZ= -33.4070 XXYZ= -0.2053 YYXZ= -0.4415 ZZXY= -0.0974 N-N= 2.114837372883D+02 E-N=-9.649340393016D+02 KE= 2.322230169132D+02 Exact polarizability: 93.189 7.740 58.613 -10.103 -2.603 38.073 Approx polarizability: 117.309 18.328 87.027 -17.269 -6.647 54.747 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 --- -0.0007 -0.0006 0.0001 2.3061 2.9627 10.1462 Low frequencies --- 73.7569 80.7243 120.9475 Diagonal vibrational polarizability: 1.5858586 0.9512351 3.7868072 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 -- 73.7569 80.7243 120.9473 Red. masses -- 2.7056 2.6835 2.4754 Frc consts -- 0.0087 0.0103 0.0213 IR Inten -- 0.0176 0.1200 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.21 -0.04 0.18 -0.03 -0.13 0.01 -0.10 2 1 0.10 0.04 0.45 -0.19 0.19 0.09 -0.23 0.01 -0.27 3 1 0.07 0.04 0.25 0.02 0.32 -0.13 -0.11 0.06 -0.13 4 6 -0.02 0.00 -0.10 0.05 0.00 -0.04 -0.03 -0.03 0.13 5 1 -0.06 -0.01 -0.32 0.19 -0.01 -0.16 0.06 -0.02 0.29 6 6 -0.04 -0.03 -0.12 -0.01 -0.18 0.07 -0.06 -0.08 0.11 7 1 -0.05 -0.04 -0.13 0.05 -0.30 0.06 -0.19 -0.25 0.02 8 1 -0.05 -0.02 -0.10 -0.11 -0.17 0.17 -0.06 -0.08 0.29 9 6 -0.04 -0.03 -0.12 -0.01 -0.18 0.07 0.06 0.08 -0.11 10 1 -0.05 -0.02 -0.10 -0.11 -0.17 0.17 0.06 0.08 -0.29 11 1 -0.05 -0.04 -0.13 0.05 -0.30 0.06 0.19 0.25 -0.02 12 6 -0.02 0.00 -0.10 0.05 0.00 -0.04 0.03 0.03 -0.13 13 1 -0.06 -0.01 -0.32 0.19 -0.01 -0.16 -0.06 0.02 -0.29 14 6 0.05 0.03 0.21 -0.04 0.18 -0.03 0.13 -0.01 0.10 15 1 0.10 0.04 0.45 -0.19 0.19 0.09 0.23 -0.01 0.27 16 1 0.07 0.04 0.25 0.02 0.32 -0.13 0.11 -0.06 0.13 4 5 6 A A A Frequencies -- 220.5559 348.9071 394.8204 Red. masses -- 1.7676 2.4938 1.9835 Frc consts -- 0.0507 0.1789 0.1822 IR Inten -- 0.1577 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.03 0.16 0.00 -0.02 0.08 -0.05 -0.03 2 1 -0.17 0.04 -0.27 0.11 -0.01 -0.28 0.38 -0.06 0.01 3 1 0.08 0.12 0.26 0.21 0.01 0.18 -0.08 -0.30 -0.12 4 6 0.04 -0.01 0.10 0.17 -0.01 0.04 -0.02 0.15 0.01 5 1 0.17 0.00 0.41 0.30 0.00 0.29 -0.12 0.14 -0.10 6 6 -0.02 -0.05 -0.13 0.07 -0.09 0.00 -0.06 0.04 0.08 7 1 -0.10 0.04 -0.13 0.11 -0.22 -0.02 -0.09 -0.17 0.01 8 1 -0.03 -0.04 -0.20 0.06 -0.08 0.16 -0.23 0.06 0.23 9 6 -0.02 -0.05 -0.13 -0.07 0.09 0.00 0.06 -0.04 -0.08 10 1 -0.03 -0.04 -0.20 -0.06 0.08 -0.16 0.23 -0.06 -0.23 11 1 -0.10 0.04 -0.13 -0.11 0.22 0.02 0.09 0.17 -0.01 12 6 0.04 -0.01 0.10 -0.17 0.01 -0.04 0.02 -0.15 -0.01 13 1 0.17 0.00 0.41 -0.30 0.00 -0.29 0.12 -0.14 0.10 14 6 -0.01 0.05 0.03 -0.16 0.00 0.02 -0.08 0.05 0.03 15 1 -0.17 0.04 -0.27 -0.11 0.01 0.28 -0.38 0.06 -0.01 16 1 0.08 0.12 0.26 -0.21 -0.01 -0.18 0.08 0.30 0.12 7 8 9 A A A Frequencies -- 462.3647 625.9159 669.5676 Red. masses -- 1.9626 1.5558 1.4830 Frc consts -- 0.2472 0.3591 0.3917 IR Inten -- 2.9002 0.0000 19.9752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 0.02 -0.03 -0.01 0.03 -0.01 -0.01 0.02 2 1 -0.33 0.04 0.18 -0.06 -0.03 -0.31 -0.14 -0.02 -0.28 3 1 0.00 0.26 -0.11 0.05 -0.05 0.49 0.13 0.05 0.47 4 6 0.00 -0.13 0.00 -0.08 0.03 -0.11 -0.04 -0.02 -0.12 5 1 -0.04 -0.13 -0.09 -0.03 0.05 0.23 0.01 0.00 0.21 6 6 0.10 0.06 -0.01 -0.03 -0.01 -0.04 0.03 0.03 0.05 7 1 0.06 0.28 0.03 0.09 -0.19 -0.05 0.18 -0.13 0.05 8 1 0.30 0.04 -0.19 -0.11 0.00 0.11 0.06 0.03 0.20 9 6 0.10 0.06 -0.01 0.03 0.01 0.04 0.03 0.03 0.05 10 1 0.30 0.04 -0.19 0.11 0.00 -0.11 0.06 0.03 0.20 11 1 0.06 0.28 0.03 -0.09 0.19 0.05 0.18 -0.13 0.05 12 6 0.00 -0.13 0.00 0.08 -0.03 0.11 -0.04 -0.02 -0.12 13 1 -0.04 -0.13 -0.09 0.03 -0.05 -0.23 0.01 0.00 0.21 14 6 -0.10 0.03 0.02 0.03 0.01 -0.03 -0.01 -0.01 0.02 15 1 -0.33 0.04 0.18 0.06 0.03 0.31 -0.14 -0.02 -0.28 16 1 0.00 0.26 -0.11 -0.05 0.05 -0.49 0.13 0.05 0.47 10 11 12 A A A Frequencies -- 788.3157 938.3666 938.6132 Red. masses -- 1.2179 2.0491 1.3493 Frc consts -- 0.4459 1.0630 0.7004 IR Inten -- 4.0582 8.7488 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.11 0.03 -0.02 0.01 0.02 0.11 2 1 -0.10 -0.01 0.05 0.32 0.02 0.13 -0.01 -0.01 -0.46 3 1 0.00 0.06 -0.10 -0.26 -0.34 0.27 -0.21 -0.12 -0.45 4 6 0.01 -0.01 0.04 -0.06 0.06 0.04 -0.02 0.01 -0.02 5 1 -0.09 -0.01 0.00 0.04 0.07 -0.02 0.06 0.01 0.00 6 6 0.04 0.05 -0.06 0.14 -0.06 -0.04 0.01 -0.03 -0.02 7 1 -0.16 -0.40 -0.24 0.16 -0.08 -0.04 0.02 0.01 -0.01 8 1 0.05 0.05 0.45 0.18 -0.07 -0.04 0.05 -0.03 -0.04 9 6 0.04 0.05 -0.06 0.14 -0.06 -0.04 -0.01 0.03 0.02 10 1 0.05 0.05 0.45 0.18 -0.07 -0.04 -0.05 0.03 0.04 11 1 -0.16 -0.40 -0.24 0.16 -0.08 -0.04 -0.02 -0.01 0.01 12 6 0.01 -0.01 0.04 -0.06 0.06 0.04 0.02 -0.01 0.02 13 1 -0.09 -0.01 0.00 0.04 0.07 -0.02 -0.06 -0.01 0.00 14 6 -0.02 -0.01 0.00 -0.11 0.03 -0.02 -0.01 -0.02 -0.11 15 1 -0.10 -0.01 0.05 0.32 0.02 0.13 0.01 0.01 0.46 16 1 0.00 0.06 -0.10 -0.26 -0.34 0.27 0.21 0.12 0.45 13 14 15 A A A Frequencies -- 940.1020 941.8761 1002.5557 Red. masses -- 1.4009 1.4220 1.8479 Frc consts -- 0.7295 0.7433 1.0943 IR Inten -- 64.9315 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.12 0.06 -0.05 0.03 0.06 0.01 0.00 2 1 0.04 0.02 0.47 -0.38 -0.03 -0.07 -0.02 0.00 -0.24 3 1 0.21 0.12 0.44 0.21 0.31 -0.20 0.14 0.07 0.15 4 6 0.03 -0.02 0.03 0.02 -0.02 -0.03 0.02 -0.05 -0.05 5 1 -0.02 -0.02 -0.01 -0.23 -0.02 0.07 0.14 -0.06 -0.21 6 6 -0.04 0.02 0.01 0.00 0.10 0.04 -0.15 -0.02 0.08 7 1 -0.06 0.02 0.00 0.03 -0.11 0.00 -0.38 0.30 0.09 8 1 -0.05 0.02 0.02 -0.19 0.12 0.18 -0.03 -0.04 -0.22 9 6 -0.04 0.02 0.01 0.00 -0.10 -0.04 0.15 0.02 -0.08 10 1 -0.05 0.02 0.02 0.19 -0.12 -0.18 0.03 0.04 0.22 11 1 -0.06 0.02 0.00 -0.03 0.11 0.00 0.38 -0.30 -0.09 12 6 0.03 -0.02 0.03 -0.02 0.02 0.03 -0.02 0.05 0.05 13 1 -0.02 -0.02 -0.01 0.23 0.02 -0.07 -0.14 0.06 0.21 14 6 0.00 -0.02 -0.12 -0.06 0.05 -0.03 -0.06 -0.01 0.00 15 1 0.04 0.02 0.47 0.38 0.03 0.07 0.02 0.00 0.24 16 1 0.21 0.12 0.44 -0.21 -0.31 0.20 -0.14 -0.07 -0.15 16 17 18 A A A Frequencies -- 1033.6885 1035.9204 1042.7723 Red. masses -- 2.4935 1.0883 1.3214 Frc consts -- 1.5698 0.6881 0.8466 IR Inten -- 0.0000 19.6544 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.00 0.01 -0.01 0.01 0.01 0.01 2 1 0.02 0.00 -0.27 -0.01 -0.01 -0.34 0.10 0.02 0.27 3 1 -0.03 -0.09 0.26 0.03 -0.03 0.24 -0.05 -0.02 -0.18 4 6 -0.02 0.01 -0.02 0.02 -0.01 0.05 -0.02 -0.01 -0.09 5 1 -0.04 0.00 -0.22 -0.05 -0.04 -0.54 0.20 0.02 0.55 6 6 0.15 0.07 0.20 -0.01 0.00 0.01 0.00 0.01 0.07 7 1 0.15 0.17 0.22 -0.11 0.05 -0.01 -0.03 0.09 0.08 8 1 0.35 0.04 0.11 0.08 -0.01 0.03 0.05 0.00 -0.06 9 6 -0.15 -0.07 -0.20 -0.01 0.00 0.01 0.00 -0.01 -0.07 10 1 -0.35 -0.04 -0.11 0.08 -0.01 0.03 -0.05 0.00 0.06 11 1 -0.15 -0.17 -0.22 -0.11 0.05 -0.01 0.03 -0.09 -0.08 12 6 0.02 -0.01 0.02 0.02 -0.01 0.05 0.02 0.01 0.09 13 1 0.04 0.00 0.22 -0.05 -0.04 -0.54 -0.20 -0.02 -0.55 14 6 0.03 -0.02 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 15 1 -0.02 0.00 0.27 -0.01 -0.01 -0.34 -0.10 -0.02 -0.27 16 1 0.03 0.09 -0.26 0.03 -0.03 0.24 0.05 0.02 0.18 19 20 21 A A A Frequencies -- 1068.1060 1203.3554 1251.2183 Red. masses -- 1.3457 2.0960 1.4139 Frc consts -- 0.9046 1.7883 1.3042 IR Inten -- 9.5946 0.0000 0.6614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 0.05 -0.06 -0.01 -0.04 0.03 0.01 2 1 0.29 0.04 0.01 -0.26 -0.03 0.07 0.14 0.02 -0.02 3 1 -0.13 -0.17 0.00 0.18 0.21 -0.06 -0.13 -0.14 0.01 4 6 0.02 -0.07 -0.04 -0.06 0.13 0.01 0.06 -0.08 0.02 5 1 0.40 -0.07 0.09 -0.29 0.13 0.06 0.07 -0.08 -0.06 6 6 -0.06 0.04 0.02 0.02 -0.15 0.02 -0.03 0.07 -0.03 7 1 -0.30 0.06 -0.05 0.07 0.15 0.11 0.44 -0.11 0.07 8 1 0.27 0.00 0.12 0.24 -0.17 -0.25 -0.43 0.11 0.03 9 6 -0.06 0.04 0.02 -0.02 0.15 -0.02 -0.03 0.07 -0.03 10 1 0.27 0.00 0.12 -0.24 0.17 0.25 -0.43 0.11 0.03 11 1 -0.30 0.06 -0.05 -0.07 -0.15 -0.11 0.44 -0.11 0.07 12 6 0.02 -0.07 -0.04 0.06 -0.13 -0.01 0.06 -0.08 0.02 13 1 0.40 -0.07 0.09 0.29 -0.13 -0.06 0.07 -0.08 -0.06 14 6 -0.01 0.05 0.00 -0.05 0.06 0.01 -0.04 0.03 0.01 15 1 0.29 0.04 0.01 0.26 0.03 -0.07 0.14 0.02 -0.02 16 1 -0.13 -0.17 0.00 -0.18 -0.21 0.06 -0.13 -0.14 0.01 22 23 24 A A A Frequencies -- 1289.1478 1323.8142 1339.0322 Red. masses -- 1.2798 1.1071 1.2595 Frc consts -- 1.2531 1.1432 1.3305 IR Inten -- 6.4110 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 -0.02 -0.03 0.01 0.01 0.07 -0.01 2 1 -0.06 -0.02 0.04 -0.14 -0.03 0.04 0.25 0.06 -0.07 3 1 0.05 0.07 -0.07 -0.04 -0.06 0.01 -0.03 -0.02 0.01 4 6 -0.01 0.03 0.03 0.02 0.01 0.01 0.02 -0.06 0.00 5 1 0.18 0.03 -0.07 0.26 0.01 -0.10 -0.53 -0.07 0.13 6 6 -0.08 0.00 -0.04 -0.02 -0.02 0.03 -0.01 -0.04 0.02 7 1 0.45 -0.03 0.12 0.45 0.03 0.19 0.17 0.03 0.10 8 1 0.44 -0.05 0.14 -0.36 0.01 -0.16 -0.23 -0.02 -0.14 9 6 -0.08 0.00 -0.04 0.02 0.02 -0.03 0.01 0.04 -0.02 10 1 0.44 -0.05 0.14 0.36 -0.01 0.16 0.23 0.02 0.14 11 1 0.45 -0.03 0.12 -0.45 -0.03 -0.19 -0.17 -0.03 -0.10 12 6 -0.01 0.03 0.03 -0.02 -0.01 -0.01 -0.02 0.06 0.00 13 1 0.18 0.03 -0.07 -0.26 -0.01 0.10 0.53 0.07 -0.13 14 6 0.01 -0.03 0.00 0.02 0.03 -0.01 -0.01 -0.07 0.01 15 1 -0.06 -0.02 0.04 0.14 0.03 -0.04 -0.25 -0.06 0.07 16 1 0.05 0.07 -0.07 0.04 0.06 -0.01 0.03 0.02 -0.01 25 26 27 A A A Frequencies -- 1343.0173 1383.8029 1473.9214 Red. masses -- 1.2417 1.4073 1.1805 Frc consts -- 1.3196 1.5877 1.5110 IR Inten -- 1.3998 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.01 2 1 -0.30 -0.06 0.08 0.14 0.01 -0.01 0.39 -0.03 -0.11 3 1 -0.03 -0.06 0.02 0.07 0.11 -0.05 0.22 0.40 -0.08 4 6 0.01 0.06 -0.01 -0.01 -0.02 0.02 -0.07 -0.01 0.02 5 1 0.55 0.06 -0.15 0.00 -0.02 0.01 0.17 -0.01 -0.06 6 6 0.03 0.02 0.01 -0.12 0.03 -0.02 0.03 0.01 0.01 7 1 -0.07 0.00 -0.03 0.42 0.01 0.14 0.01 -0.17 -0.05 8 1 -0.20 0.04 -0.03 0.44 -0.02 0.21 -0.09 0.01 -0.19 9 6 0.03 0.02 0.01 0.12 -0.03 0.02 -0.03 -0.01 -0.01 10 1 -0.20 0.04 -0.03 -0.44 0.02 -0.21 0.09 -0.01 0.19 11 1 -0.07 0.00 -0.03 -0.42 -0.01 -0.14 -0.01 0.17 0.05 12 6 0.01 0.06 -0.01 0.01 0.02 -0.02 0.07 0.01 -0.02 13 1 0.55 0.06 -0.15 0.00 0.02 -0.01 -0.17 0.01 0.06 14 6 -0.03 -0.07 0.01 -0.01 -0.01 0.01 0.01 0.02 -0.01 15 1 -0.30 -0.06 0.08 -0.14 -0.01 0.01 -0.39 0.03 0.11 16 1 -0.03 -0.06 0.02 -0.07 -0.11 0.05 -0.22 -0.40 0.08 28 29 30 A A A Frequencies -- 1476.4767 1508.9638 1523.5451 Red. masses -- 1.1822 1.1108 1.1070 Frc consts -- 1.5184 1.4902 1.5139 IR Inten -- 1.4942 0.0000 5.6312 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 2 1 -0.41 0.03 0.11 0.12 -0.01 -0.02 0.08 -0.01 -0.01 3 1 -0.23 -0.42 0.08 0.07 0.13 -0.03 0.04 0.08 -0.02 4 6 0.07 0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 5 1 -0.20 0.01 0.06 0.05 0.00 0.00 0.02 0.00 0.02 6 6 -0.03 -0.01 -0.01 0.03 -0.04 -0.04 0.02 -0.04 -0.05 7 1 -0.01 0.12 0.04 -0.02 0.47 0.09 0.00 0.48 0.10 8 1 0.08 -0.02 0.11 -0.20 0.01 0.44 -0.16 0.00 0.46 9 6 -0.03 -0.01 -0.01 -0.03 0.04 0.04 0.02 -0.04 -0.05 10 1 0.08 -0.02 0.11 0.20 -0.01 -0.44 -0.16 0.00 0.46 11 1 -0.01 0.12 0.04 0.02 -0.47 -0.09 0.00 0.48 0.10 12 6 0.07 0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 13 1 -0.20 0.01 0.06 -0.05 0.00 0.00 0.02 0.00 0.02 14 6 0.02 0.02 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 15 1 -0.41 0.03 0.11 -0.12 0.01 0.02 0.08 -0.01 -0.01 16 1 -0.23 -0.42 0.08 -0.07 -0.13 0.03 0.04 0.08 -0.02 31 32 33 A A A Frequencies -- 1731.2456 1734.4799 3021.3497 Red. masses -- 4.4485 4.4988 1.0617 Frc consts -- 7.8556 7.9742 5.7104 IR Inten -- 0.0000 18.1396 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.12 -0.07 -0.22 -0.12 0.07 0.00 0.00 0.00 2 1 -0.31 0.18 0.07 0.30 -0.17 -0.07 0.00 -0.01 0.00 3 1 0.02 -0.32 0.00 -0.03 0.32 -0.01 0.00 0.00 0.00 4 6 -0.26 -0.10 0.08 0.27 0.10 -0.08 0.00 0.00 0.00 5 1 0.25 -0.13 -0.06 -0.26 0.13 0.06 0.00 0.02 0.00 6 6 0.04 0.01 -0.01 -0.05 0.00 0.01 0.01 -0.01 -0.05 7 1 0.10 -0.03 0.01 -0.07 0.03 0.01 -0.18 -0.16 0.58 8 1 -0.11 0.02 0.02 0.13 -0.02 -0.01 0.04 0.32 -0.02 9 6 -0.04 -0.01 0.01 -0.05 0.00 0.01 -0.01 0.01 0.05 10 1 0.11 -0.02 -0.02 0.13 -0.02 -0.01 -0.04 -0.32 0.02 11 1 -0.10 0.03 -0.01 -0.07 0.03 0.01 0.18 0.16 -0.58 12 6 0.26 0.10 -0.08 0.27 0.10 -0.08 0.00 0.00 0.00 13 1 -0.25 0.13 0.06 -0.26 0.13 0.06 0.00 -0.02 0.00 14 6 -0.23 -0.12 0.07 -0.22 -0.12 0.07 0.00 0.00 0.00 15 1 0.31 -0.18 -0.07 0.30 -0.17 -0.07 0.00 0.01 0.00 16 1 -0.02 0.32 0.00 -0.03 0.32 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3030.8997 3059.7990 3079.8317 Red. masses -- 1.0612 1.0984 1.1026 Frc consts -- 5.7436 6.0590 6.1622 IR Inten -- 53.5048 0.0000 35.7070 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.01 6 6 0.01 -0.02 -0.04 0.01 0.06 -0.02 -0.01 -0.06 0.03 7 1 -0.17 -0.15 0.55 -0.09 -0.07 0.29 0.11 0.09 -0.35 8 1 0.04 0.38 -0.02 -0.06 -0.62 0.01 0.06 0.58 -0.01 9 6 0.01 -0.02 -0.04 -0.01 -0.06 0.02 -0.01 -0.06 0.03 10 1 0.04 0.38 -0.02 0.06 0.62 -0.01 0.06 0.58 -0.01 11 1 -0.17 -0.15 0.55 0.09 0.07 -0.29 0.11 0.09 -0.35 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 37 38 39 A A A Frequencies -- 3134.9226 3136.0165 3154.8134 Red. masses -- 1.0835 1.0835 1.0661 Frc consts -- 6.2740 6.2783 6.2519 IR Inten -- 0.0000 56.1998 14.7688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.03 -0.01 2 1 0.00 0.09 0.00 0.00 0.09 0.00 -0.01 -0.55 0.03 3 1 0.14 -0.08 -0.03 0.14 -0.08 -0.03 -0.34 0.21 0.08 4 6 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 -0.02 0.00 5 1 -0.01 0.68 -0.03 -0.01 0.67 -0.03 0.00 0.16 -0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.01 0.01 -0.03 0.02 0.01 -0.05 0.01 0.00 -0.01 8 1 0.00 0.04 0.00 0.01 0.10 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 -0.04 0.00 0.01 0.10 0.00 0.00 0.01 0.00 11 1 -0.01 -0.01 0.03 0.02 0.01 -0.05 0.01 0.00 -0.01 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 -0.01 -0.02 0.00 13 1 0.01 -0.68 0.03 -0.01 0.67 -0.03 0.00 0.16 -0.01 14 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.03 -0.01 15 1 0.00 -0.09 0.00 0.00 0.09 0.00 -0.01 -0.55 0.03 16 1 -0.14 0.08 0.03 0.14 -0.08 -0.03 -0.34 0.21 0.08 40 41 42 A A A Frequencies -- 3155.0696 3233.1448 3233.1720 Red. masses -- 1.0664 1.1155 1.1155 Frc consts -- 6.2545 6.8702 6.8704 IR Inten -- 0.0000 0.0000 45.4259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.01 0.04 -0.06 -0.01 -0.04 0.06 0.01 2 1 0.01 0.55 -0.03 0.02 0.42 -0.02 -0.02 -0.43 0.02 3 1 0.34 -0.21 -0.08 -0.47 0.27 0.11 0.47 -0.27 -0.11 4 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 -0.17 0.01 0.00 0.08 0.00 0.00 -0.08 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 0.17 -0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 14 6 0.04 0.03 -0.01 -0.04 0.06 0.01 -0.04 0.06 0.01 15 1 -0.01 -0.55 0.03 -0.02 -0.42 0.02 -0.02 -0.43 0.02 16 1 -0.34 0.21 0.08 0.47 -0.27 -0.11 0.47 -0.27 -0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.877701352.140161373.12292 X 0.99998 0.00351 -0.00545 Y -0.00345 0.99993 0.01133 Z 0.00549 -0.01131 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78117 0.06406 0.06308 Rotational constants (GHZ): 16.27686 1.33473 1.31433 Zero-point vibrational energy 374125.6 (Joules/Mol) 89.41816 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.12 116.14 174.02 317.33 502.00 (Kelvin) 568.06 665.24 900.55 963.36 1134.21 1350.10 1350.45 1352.60 1355.15 1442.45 1487.25 1490.46 1500.31 1536.76 1731.36 1800.22 1854.79 1904.67 1926.57 1932.30 1990.98 2120.64 2124.32 2171.06 2192.04 2490.87 2495.53 4347.04 4360.78 4402.36 4431.19 4510.45 4512.02 4539.07 4539.44 4651.77 4651.81 Zero-point correction= 0.142497 (Hartree/Particle) Thermal correction to Energy= 0.149845 Thermal correction to Enthalpy= 0.150789 Thermal correction to Gibbs Free Energy= 0.110912 Sum of electronic and zero-point Energies= -234.469215 Sum of electronic and thermal Energies= -234.461867 Sum of electronic and thermal Enthalpies= -234.460922 Sum of electronic and thermal Free Energies= -234.500799 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.029 25.457 83.928 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.252 19.495 17.975 Vibration 1 0.599 1.966 4.051 Vibration 2 0.600 1.962 3.873 Vibration 3 0.609 1.932 3.085 Vibration 4 0.647 1.810 1.955 Vibration 5 0.726 1.577 1.171 Vibration 6 0.762 1.481 0.982 Vibration 7 0.820 1.334 0.759 Q Log10(Q) Ln(Q) Total Bot 0.963668D-51 -51.016072 -117.468848 Total V=0 0.337147D+15 14.527819 33.451540 Vib (Bot) 0.203000D-63 -63.692504 -146.657410 Vib (Bot) 1 0.279479D+01 0.446349 1.027757 Vib (Bot) 2 0.255091D+01 0.406695 0.936450 Vib (Bot) 3 0.168927D+01 0.227699 0.524296 Vib (Bot) 4 0.896633D+00 -0.047385 -0.109109 Vib (Bot) 5 0.529167D+00 -0.276407 -0.636450 Vib (Bot) 6 0.453141D+00 -0.343766 -0.791551 Vib (Bot) 7 0.367145D+00 -0.435162 -1.001997 Vib (V=0) 0.710211D+02 1.851388 4.262978 Vib (V=0) 1 0.333916D+01 0.523638 1.205720 Vib (V=0) 2 0.309945D+01 0.491285 1.131225 Vib (V=0) 3 0.226171D+01 0.354437 0.816122 Vib (V=0) 4 0.152662D+01 0.183731 0.423057 Vib (V=0) 5 0.122802D+01 0.089207 0.205406 Vib (V=0) 6 0.117479D+01 0.069959 0.161087 Vib (V=0) 7 0.112032D+01 0.049342 0.113614 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162418D+06 5.210634 11.997928 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003573 -0.000002042 0.000000750 2 1 -0.000000133 -0.000000320 0.000000007 3 1 0.000000161 0.000000072 -0.000000086 4 6 -0.000005952 -0.000001163 -0.000001823 5 1 -0.000000804 0.000001057 -0.000000447 6 6 0.000002157 -0.000000367 0.000001088 7 1 -0.000000236 0.000001528 -0.000001694 8 1 0.000001553 -0.000000557 0.000000598 9 6 -0.000002148 0.000000367 -0.000001083 10 1 -0.000001556 0.000000556 -0.000000600 11 1 0.000000234 -0.000001528 0.000001692 12 6 0.000005944 0.000001167 0.000001821 13 1 0.000000805 -0.000001059 0.000000448 14 6 -0.000003576 0.000002044 -0.000000751 15 1 0.000000134 0.000000316 -0.000000007 16 1 -0.000000158 -0.000000071 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005952 RMS 0.000001756 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004344 RMS 0.000001183 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00224 0.00233 0.00281 0.01867 0.01877 Eigenvalues --- 0.03148 0.03173 0.03852 0.03908 0.03983 Eigenvalues --- 0.04391 0.04518 0.04520 0.07899 0.07977 Eigenvalues --- 0.10108 0.10853 0.10914 0.11376 0.11514 Eigenvalues --- 0.12496 0.13305 0.14138 0.15539 0.16970 Eigenvalues --- 0.17182 0.20669 0.26671 0.30590 0.31577 Eigenvalues --- 0.32722 0.32857 0.33612 0.33957 0.34953 Eigenvalues --- 0.34969 0.35849 0.35856 0.36348 0.36355 Eigenvalues --- 0.64227 0.64258 Angle between quadratic step and forces= 56.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000857 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 2.05699 0.00000 0.00000 0.00000 0.00000 2.05700 R2 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R3 2.51993 0.00000 0.00000 0.00001 0.00001 2.51994 R4 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R5 2.84259 0.00000 0.00000 -0.00001 -0.00001 2.84257 R6 2.07814 0.00000 0.00000 0.00001 0.00001 2.07814 R7 2.07484 0.00000 0.00000 0.00000 0.00000 2.07485 R8 2.92563 0.00000 0.00000 0.00001 0.00001 2.92563 R9 2.07484 0.00000 0.00000 0.00000 0.00000 2.07485 R10 2.07814 0.00000 0.00000 0.00001 0.00001 2.07814 R11 2.84259 0.00000 0.00000 -0.00001 -0.00001 2.84257 R12 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R13 2.51993 0.00000 0.00000 0.00001 0.00001 2.51994 R14 2.05699 0.00000 0.00000 0.00000 0.00000 2.05700 R15 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 A1 2.03281 0.00000 0.00000 0.00000 0.00000 2.03282 A2 2.12331 0.00000 0.00000 0.00000 0.00000 2.12330 A3 2.12705 0.00000 0.00000 0.00000 0.00000 2.12706 A4 2.07663 0.00000 0.00000 0.00000 0.00000 2.07664 A5 2.18687 0.00000 0.00000 0.00000 0.00000 2.18687 A6 2.01961 0.00000 0.00000 -0.00001 -0.00001 2.01960 A7 1.91600 0.00000 0.00000 0.00000 0.00000 1.91599 A8 1.91544 0.00000 0.00000 -0.00001 -0.00001 1.91543 A9 1.96638 0.00000 0.00000 0.00000 0.00000 1.96638 A10 1.86149 0.00000 0.00000 0.00001 0.00001 1.86150 A11 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 A12 1.91305 0.00000 0.00000 0.00001 0.00001 1.91306 A13 1.91305 0.00000 0.00000 0.00001 0.00001 1.91306 A14 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 A15 1.96638 0.00000 0.00000 0.00000 0.00000 1.96638 A16 1.86149 0.00000 0.00000 0.00001 0.00001 1.86150 A17 1.91544 0.00000 0.00000 -0.00001 -0.00001 1.91543 A18 1.91600 0.00000 0.00000 0.00000 0.00000 1.91599 A19 2.01961 0.00000 0.00000 -0.00001 -0.00001 2.01960 A20 2.18687 0.00000 0.00000 0.00000 0.00000 2.18687 A21 2.07663 0.00000 0.00000 0.00000 0.00000 2.07664 A22 2.12331 0.00000 0.00000 0.00000 0.00000 2.12330 A23 2.12705 0.00000 0.00000 0.00000 0.00000 2.12706 A24 2.03281 0.00000 0.00000 0.00000 0.00000 2.03282 D1 3.14014 0.00000 0.00000 0.00000 0.00000 3.14014 D2 0.01230 0.00000 0.00000 0.00000 0.00000 0.01230 D3 -0.00661 0.00000 0.00000 0.00000 0.00000 -0.00661 D4 -3.13445 0.00000 0.00000 0.00000 0.00000 -3.13444 D5 -2.10781 0.00000 0.00000 -0.00002 -0.00002 -2.10782 D6 -0.06722 0.00000 0.00000 -0.00001 -0.00001 -0.06723 D7 2.06965 0.00000 0.00000 -0.00001 -0.00001 2.06965 D8 1.04714 0.00000 0.00000 -0.00001 -0.00001 1.04712 D9 3.08772 0.00000 0.00000 -0.00001 -0.00001 3.08772 D10 -1.05858 0.00000 0.00000 -0.00001 -0.00001 -1.05859 D11 1.00337 0.00000 0.00000 0.00001 0.00001 1.00338 D12 -1.02011 0.00000 0.00000 -0.00001 -0.00001 -1.02012 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11811 0.00000 0.00000 0.00002 0.00002 -1.11809 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02011 0.00000 0.00000 0.00001 0.00001 1.02012 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11811 0.00000 0.00000 -0.00002 -0.00002 1.11809 D19 -1.00337 0.00000 0.00000 -0.00001 -0.00001 -1.00338 D20 1.05858 0.00000 0.00000 0.00001 0.00001 1.05859 D21 -2.06966 0.00000 0.00000 0.00001 0.00001 -2.06965 D22 -3.08772 0.00000 0.00000 0.00001 0.00001 -3.08772 D23 0.06722 0.00000 0.00000 0.00001 0.00001 0.06723 D24 -1.04714 0.00000 0.00000 0.00001 0.00001 -1.04712 D25 2.10781 0.00000 0.00000 0.00002 0.00002 2.10782 D26 -0.01230 0.00000 0.00000 0.00000 0.00000 -0.01230 D27 3.13445 0.00000 0.00000 0.00000 0.00000 3.13444 D28 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D29 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-1.582775D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0997 -DE/DX = 0.0 ! ! R7 R(6,8) 1.098 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5482 -DE/DX = 0.0 ! ! R9 R(9,10) 1.098 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4717 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6564 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8712 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9824 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2983 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.715 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7785 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7467 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6652 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6555 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.1956 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.6098 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.6098 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.1956 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6652 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6555 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7467 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7785 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.715 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2983 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9824 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6564 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8712 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4717 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9167 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.7046 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.3785 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.5905 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -120.7686 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -3.8516 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.5825 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 59.9965 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 176.9135 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.6524 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.489 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.4482 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.0628 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 180.0 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.4482 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.0628 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.4891 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.6524 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.5825 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -176.9135 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 3.8516 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -59.9965 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 120.7686 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.7046 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.5905 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9167 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.3785 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-123|Freq|RB3LYP|6-31G(d)|C6H10|JB713|15-Dec -2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,2.9983723415,-0.2251598988,0.13510 70001|H,3.0319769227,-1.3130071794,0.1171272199|H,3.9236716515,0.28394 65626,0.3917493133|C,1.8811931563,0.4453000398,-0.1487817385|H,1.89632 78751,1.5365785828,-0.1161657573|C,0.559485877,-0.1787789454,-0.504206 7859|H,0.2440769029,0.1603303066,-1.5016372714|H,0.6681332694,-1.26979 30215,-0.5625289868|C,-0.5594878458,0.1787780922,0.5042049374|H,-0.668 1351598,1.2697921713,0.562527236|H,-0.2440789019,-0.1603312571,1.50163 54048|C,-1.8811951411,-0.4453007934,0.1487798112|H,-1.8963299116,-1.53 65793281,0.1161636794|C,-2.998374297,0.2251592326,-0.1351088432|H,-3.0 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Job cpu time: 0 days 0 hours 2 minutes 32.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 13:26:56 2015.