Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10006378/Gau-30599.inp" -scrdir="/home/scan-user-1/run/10006378/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30600. 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: ES64L-G09RevD.01 24-Apr-2013 3-Dec-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.950334.cx1b/rwf ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.66928 0.36224 -0.13863 C 0.66994 -0.40791 0.2859 C -0.66991 -0.40787 -0.2859 C -1.66929 0.36228 0.13858 H 0.81464 -1.12948 1.11011 H 2.67091 0.31638 0.30834 H 1.55799 1.08707 -0.95546 H -0.81465 -1.12963 -1.10998 H -1.55806 1.08704 0.95548 H -2.671 0.31618 -0.30818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3312 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0978 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0977 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4568 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.1049 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3312 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.105 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0977 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0978 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.0693 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.9032 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 115.0275 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.4214 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 121.1572 calculate D2E/DX2 analytically ! ! A6 A(3,2,5) 114.4089 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 124.426 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 114.4055 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 121.1557 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 122.9023 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 122.0709 calculate D2E/DX2 analytically ! ! A12 A(9,4,10) 115.0268 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -178.7626 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) -0.124 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 1.2654 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) 179.904 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -90.9255 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) 90.3687 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,4) 90.3538 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) -88.3519 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,9) 1.2599 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,10) -178.7396 calculate D2E/DX2 analytically ! ! D11 D(8,3,4,9) 179.8827 calculate D2E/DX2 analytically ! ! D12 D(8,3,4,10) -0.1169 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.669278 0.362244 -0.138625 2 6 0 0.669942 -0.407912 0.285899 3 6 0 -0.669906 -0.407873 -0.285903 4 6 0 -1.669285 0.362282 0.138577 5 1 0 0.814635 -1.129478 1.110106 6 1 0 2.670908 0.316382 0.308338 7 1 0 1.557991 1.087073 -0.955456 8 1 0 -0.814647 -1.129629 -1.109978 9 1 0 -1.558056 1.087037 0.955481 10 1 0 -2.671001 0.316176 -0.308180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331177 0.000000 3 C 2.467094 1.456760 0.000000 4 C 3.350051 2.467161 1.331195 0.000000 5 H 2.124848 1.104948 2.161809 3.055990 0.000000 6 H 1.097790 2.128138 3.469684 4.343754 2.485778 7 H 1.097713 2.136486 2.765265 3.483897 3.119651 8 H 3.055993 2.161794 1.104980 2.124875 2.753785 9 H 3.483974 2.765355 2.136493 1.097713 3.250617 10 H 4.343834 3.469745 2.128174 1.097794 4.031266 6 7 8 9 10 6 H 0.000000 7 H 1.851951 0.000000 8 H 4.031335 3.250701 0.000000 9 H 4.347050 3.655329 3.119677 0.000000 10 H 5.377368 4.347139 2.485816 1.851948 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.669278 -0.362244 -0.138625 2 6 0 -0.669942 0.407912 0.285899 3 6 0 0.669906 0.407873 -0.285903 4 6 0 1.669285 -0.362282 0.138577 5 1 0 -0.814635 1.129478 1.110106 6 1 0 -2.670908 -0.316382 0.308338 7 1 0 -1.557991 -1.087073 -0.955456 8 1 0 0.814647 1.129629 -1.109978 9 1 0 1.558056 -1.087037 0.955481 10 1 0 2.671001 -0.316176 -0.308180 --------------------------------------------------------------------- Rotational constants (GHZ): 26.2833441 4.8041898 4.5714037 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.5519504864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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(RAM1) = 0.506945380107E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=2.30D-02 Max=6.47D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.66D-03 Max=8.91D-03 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=3.26D-04 Max=1.22D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=4.97D-05 Max=2.30D-04 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=6.26D-06 Max=2.35D-05 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=8.79D-07 Max=4.04D-06 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=9.75D-08 Max=4.60D-07 NDo= 33 LinEq1: Iter= 7 NonCon= 4 RMS=1.23D-08 Max=4.11D-08 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=1.69D-09 Max=5.29D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32229 -1.13712 -0.86665 -0.71990 -0.59483 Alpha occ. eigenvalues -- -0.56047 -0.53500 -0.47563 -0.42872 -0.37632 Alpha occ. eigenvalues -- -0.37535 Alpha virt. eigenvalues -- 0.04715 0.04735 0.14265 0.15466 0.15591 Alpha virt. eigenvalues -- 0.17467 0.18430 0.20000 0.20864 0.21081 Alpha virt. eigenvalues -- 0.21451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.211522 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140587 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140591 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.211525 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.873958 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888042 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.885884 0.000000 0.000000 0.000000 8 H 0.000000 0.873966 0.000000 0.000000 9 H 0.000000 0.000000 0.885889 0.000000 10 H 0.000000 0.000000 0.000000 0.888036 Mulliken charges: 1 1 C -0.211522 2 C -0.140587 3 C -0.140591 4 C -0.211525 5 H 0.126042 6 H 0.111958 7 H 0.114116 8 H 0.126034 9 H 0.114111 10 H 0.111964 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014552 2 C -0.014545 3 C -0.014557 4 C 0.014550 APT charges: 1 1 C -0.211522 2 C -0.140587 3 C -0.140591 4 C -0.211525 5 H 0.126042 6 H 0.111958 7 H 0.114116 8 H 0.126034 9 H 0.114111 10 H 0.111964 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014552 2 C -0.014545 3 C -0.014557 4 C 0.014550 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0460 Z= 0.0003 Tot= 0.0460 N-N= 6.955195048640D+01 E-N=-1.108317662342D+02 KE=-1.338618730375D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 34.077 0.000 20.834 3.718 0.000 14.910 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 -0.000011180 0.000013945 0.000012117 2 6 -0.000015138 0.000008939 0.000006735 3 6 -0.000017998 -0.000019224 -0.000011153 4 6 0.000028563 -0.000023611 0.000005334 5 1 0.000000896 0.000006633 -0.000016959 6 1 -0.000000174 -0.000010365 -0.000004334 7 1 0.000000763 -0.000006054 -0.000001345 8 1 0.000000813 0.000027107 0.000023727 9 1 0.000003147 0.000004129 -0.000007856 10 1 0.000010308 -0.000001500 -0.000006266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028563 RMS 0.000013004 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046485 RMS 0.000012929 Search for a saddle point. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00133 0.02177 0.02181 0.02707 0.02708 Eigenvalues --- 0.04975 0.05019 0.09861 0.09872 0.10932 Eigenvalues --- 0.11252 0.11809 0.11824 0.14048 0.14446 Eigenvalues --- 0.35369 0.35404 0.35593 0.35726 0.37625 Eigenvalues --- 0.37639 0.52256 0.82839 0.84616 Eigenvectors required to have negative eigenvalues: D8 D6 D7 D5 A6 1 0.50453 0.49987 0.49986 0.49520 -0.00868 A8 A4 A7 D10 D1 1 -0.00868 0.00865 0.00864 0.00849 0.00847 RFO step: Lambda0=3.802080627D-08 Lambda=-2.10217778D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146759 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51556 -0.00001 0.00000 -0.00001 -0.00001 2.51555 R2 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 R3 2.07438 0.00000 0.00000 -0.00001 -0.00001 2.07437 R4 2.75288 -0.00002 0.00000 -0.00003 -0.00003 2.75285 R5 2.08805 -0.00002 0.00000 -0.00005 -0.00005 2.08800 R6 2.51559 -0.00005 0.00000 -0.00004 -0.00004 2.51555 R7 2.08811 -0.00004 0.00000 -0.00011 -0.00011 2.08800 R8 2.07438 0.00000 0.00000 -0.00001 -0.00001 2.07437 R9 2.07453 -0.00001 0.00000 -0.00001 -0.00001 2.07452 A1 2.13051 -0.00001 0.00000 -0.00005 -0.00005 2.13046 A2 2.14507 0.00000 0.00000 0.00002 0.00002 2.14508 A3 2.00761 0.00000 0.00000 0.00003 0.00003 2.00764 A4 2.17156 0.00000 0.00000 -0.00003 -0.00003 2.17154 A5 2.11459 0.00000 0.00000 -0.00003 -0.00003 2.11456 A6 1.99681 0.00000 0.00000 0.00006 0.00006 1.99687 A7 2.17164 -0.00001 0.00000 -0.00011 -0.00011 2.17154 A8 1.99675 0.00001 0.00000 0.00011 0.00011 1.99687 A9 2.11457 0.00000 0.00000 0.00000 0.00000 2.11456 A10 2.14505 0.00000 0.00000 0.00003 0.00003 2.14508 A11 2.13054 -0.00001 0.00000 -0.00008 -0.00008 2.13046 A12 2.00760 0.00001 0.00000 0.00005 0.00005 2.00764 D1 -3.12000 0.00001 0.00000 0.00022 0.00022 -3.11978 D2 -0.00216 0.00001 0.00000 0.00013 0.00013 -0.00204 D3 0.02209 0.00000 0.00000 -0.00001 -0.00001 0.02208 D4 3.13992 -0.00001 0.00000 -0.00010 -0.00010 3.13982 D5 -1.58695 0.00000 0.00000 -0.00263 -0.00263 -1.58958 D6 1.57723 0.00000 0.00000 -0.00281 -0.00281 1.57443 D7 1.57697 0.00001 0.00000 -0.00255 -0.00255 1.57443 D8 -1.54203 0.00000 0.00000 -0.00272 -0.00272 -1.54475 D9 0.02199 0.00001 0.00000 0.00009 0.00009 0.02208 D10 -3.11959 -0.00001 0.00000 -0.00018 -0.00018 -3.11978 D11 3.13954 0.00001 0.00000 0.00027 0.00027 3.13982 D12 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003059 0.001800 NO RMS Displacement 0.001468 0.001200 NO Predicted change in Energy= 8.500059D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.669636 0.361876 -0.139001 2 6 0 0.669814 -0.407287 0.286167 3 6 0 -0.669822 -0.407333 -0.286091 4 6 0 -1.669678 0.361809 0.139036 5 1 0 0.813962 -1.127915 1.111258 6 1 0 2.671135 0.315938 0.308247 7 1 0 1.558966 1.085720 -0.956780 8 1 0 -0.813938 -1.128010 -1.111143 9 1 0 -1.559040 1.085701 0.956777 10 1 0 -2.671175 0.315803 -0.308209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331174 0.000000 3 C 2.467060 1.456745 0.000000 4 C 3.350869 2.467060 1.331174 0.000000 5 H 2.124806 1.104924 2.161814 3.054990 0.000000 6 H 1.097789 2.128104 3.469633 4.344352 2.485685 7 H 1.097707 2.136488 2.765235 3.485542 3.119614 8 H 3.054990 2.161814 1.104924 2.124806 2.754836 9 H 3.485542 2.765235 2.136488 1.097707 3.248861 10 H 4.344352 3.469633 2.128104 1.097789 4.030557 6 7 8 9 10 6 H 0.000000 7 H 1.851966 0.000000 8 H 4.030557 3.248861 0.000000 9 H 4.348277 3.658369 3.119614 0.000000 10 H 5.377759 4.348276 2.485685 1.851966 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.669691 -0.361789 -0.138608 2 6 0 -0.669748 0.407364 0.286294 3 6 0 0.669748 0.407364 -0.286294 4 6 0 1.669691 -0.361788 0.138608 5 1 0 -0.813677 1.128017 1.111400 6 1 0 -2.671079 -0.315816 0.308884 7 1 0 -1.559238 -1.085656 -0.956395 8 1 0 0.813677 1.128017 -1.111401 9 1 0 1.559238 -1.085656 0.956396 10 1 0 2.671079 -0.315816 -0.308885 --------------------------------------------------------------------- Rotational constants (GHZ): 26.3057535 4.8019597 4.5713753 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.5516615529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -0.000087 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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(RAM1) = 0.506945465129E-01 A.U. after 9 cycles NFock= 8 Conv=0.25D-08 -V/T= 1.0038 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 0.000000021 0.000000019 -0.000000006 2 6 -0.000000061 -0.000000029 -0.000000007 3 6 0.000000065 -0.000000029 0.000000010 4 6 -0.000000020 0.000000023 0.000000006 5 1 0.000000005 0.000000008 0.000000001 6 1 -0.000000001 0.000000005 0.000000003 7 1 -0.000000001 -0.000000002 -0.000000003 8 1 -0.000000009 0.000000005 -0.000000005 9 1 0.000000001 -0.000000001 0.000000003 10 1 -0.000000001 0.000000003 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000065 RMS 0.000000020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000012 Search for a saddle point. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00133 0.02177 0.02181 0.02707 0.02708 Eigenvalues --- 0.04975 0.05019 0.09861 0.09872 0.10932 Eigenvalues --- 0.11252 0.11809 0.11824 0.14048 0.14446 Eigenvalues --- 0.35369 0.35404 0.35593 0.35726 0.37625 Eigenvalues --- 0.37639 0.52256 0.82839 0.84616 Eigenvectors required to have negative eigenvalues: D8 D7 D6 D5 A8 1 -0.50457 -0.49986 -0.49986 -0.49515 0.00871 A6 A7 A4 D1 D10 1 0.00871 -0.00867 -0.00867 -0.00854 -0.00853 RFO step: Lambda0=5.991301205D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51555 0.00000 0.00000 0.00000 0.00000 2.51555 R2 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 R3 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 R4 2.75285 0.00000 0.00000 0.00000 0.00000 2.75285 R5 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 R6 2.51555 0.00000 0.00000 0.00000 0.00000 2.51555 R7 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 R8 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 R9 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A1 2.13046 0.00000 0.00000 0.00000 0.00000 2.13046 A2 2.14508 0.00000 0.00000 0.00000 0.00000 2.14508 A3 2.00764 0.00000 0.00000 0.00000 0.00000 2.00764 A4 2.17154 0.00000 0.00000 0.00000 0.00000 2.17154 A5 2.11456 0.00000 0.00000 0.00000 0.00000 2.11456 A6 1.99687 0.00000 0.00000 0.00000 0.00000 1.99687 A7 2.17154 0.00000 0.00000 0.00000 0.00000 2.17154 A8 1.99687 0.00000 0.00000 0.00000 0.00000 1.99687 A9 2.11456 0.00000 0.00000 0.00000 0.00000 2.11456 A10 2.14508 0.00000 0.00000 0.00000 0.00000 2.14508 A11 2.13046 0.00000 0.00000 0.00000 0.00000 2.13046 A12 2.00764 0.00000 0.00000 0.00000 0.00000 2.00764 D1 -3.11978 0.00000 0.00000 0.00000 0.00000 -3.11978 D2 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D3 0.02208 0.00000 0.00000 0.00000 0.00000 0.02208 D4 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D5 -1.58958 0.00000 0.00000 0.00000 0.00000 -1.58958 D6 1.57443 0.00000 0.00000 0.00000 0.00000 1.57443 D7 1.57443 0.00000 0.00000 0.00000 0.00000 1.57443 D8 -1.54475 0.00000 0.00000 0.00000 0.00000 -1.54475 D9 0.02208 0.00000 0.00000 0.00000 0.00000 0.02208 D10 -3.11978 0.00000 0.00000 0.00000 0.00000 -3.11978 D11 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D12 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-1.362868D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3312 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0978 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0977 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4567 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1049 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3312 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1049 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0978 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.0663 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.9042 -DE/DX = 0.0 ! ! A3 A(6,1,7) 115.0295 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.4198 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.1555 -DE/DX = 0.0 ! ! A6 A(3,2,5) 114.4121 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.4198 -DE/DX = 0.0 ! ! A8 A(2,3,8) 114.4121 -DE/DX = 0.0 ! ! A9 A(4,3,8) 121.1555 -DE/DX = 0.0 ! ! A10 A(3,4,9) 122.9042 -DE/DX = 0.0 ! ! A11 A(3,4,10) 122.0663 -DE/DX = 0.0 ! ! A12 A(9,4,10) 115.0295 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -178.75 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) -0.1166 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 1.2649 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 179.8982 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -91.0764 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 90.2079 -DE/DX = 0.0 ! ! D7 D(5,2,3,4) 90.2079 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) -88.5077 -DE/DX = 0.0 ! ! D9 D(2,3,4,9) 1.2649 -DE/DX = 0.0 ! ! D10 D(2,3,4,10) -178.75 -DE/DX = 0.0 ! ! D11 D(8,3,4,9) 179.8982 -DE/DX = 0.0 ! ! D12 D(8,3,4,10) -0.1166 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.669636 0.361876 -0.139001 2 6 0 0.669814 -0.407287 0.286167 3 6 0 -0.669822 -0.407333 -0.286091 4 6 0 -1.669678 0.361809 0.139036 5 1 0 0.813962 -1.127915 1.111258 6 1 0 2.671135 0.315938 0.308247 7 1 0 1.558966 1.085720 -0.956780 8 1 0 -0.813938 -1.128010 -1.111143 9 1 0 -1.559040 1.085701 0.956777 10 1 0 -2.671175 0.315803 -0.308209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331174 0.000000 3 C 2.467060 1.456745 0.000000 4 C 3.350869 2.467060 1.331174 0.000000 5 H 2.124806 1.104924 2.161814 3.054990 0.000000 6 H 1.097789 2.128104 3.469633 4.344352 2.485685 7 H 1.097707 2.136488 2.765235 3.485542 3.119614 8 H 3.054990 2.161814 1.104924 2.124806 2.754836 9 H 3.485542 2.765235 2.136488 1.097707 3.248861 10 H 4.344352 3.469633 2.128104 1.097789 4.030557 6 7 8 9 10 6 H 0.000000 7 H 1.851966 0.000000 8 H 4.030557 3.248861 0.000000 9 H 4.348277 3.658369 3.119614 0.000000 10 H 5.377759 4.348276 2.485685 1.851966 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.669691 -0.361789 -0.138608 2 6 0 -0.669748 0.407364 0.286294 3 6 0 0.669748 0.407364 -0.286294 4 6 0 1.669691 -0.361788 0.138608 5 1 0 -0.813677 1.128017 1.111400 6 1 0 -2.671079 -0.315816 0.308884 7 1 0 -1.559238 -1.085656 -0.956395 8 1 0 0.813677 1.128017 -1.111401 9 1 0 1.559238 -1.085656 0.956396 10 1 0 2.671079 -0.315816 -0.308885 --------------------------------------------------------------------- Rotational constants (GHZ): 26.3057535 4.8019597 4.5713753 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32230 -1.13716 -0.86661 -0.71995 -0.59478 Alpha occ. eigenvalues -- -0.56055 -0.53495 -0.47564 -0.42873 -0.37622 Alpha occ. eigenvalues -- -0.37546 Alpha virt. eigenvalues -- 0.04723 0.04726 0.14265 0.15466 0.15592 Alpha virt. eigenvalues -- 0.17467 0.18430 0.20002 0.20862 0.21080 Alpha virt. eigenvalues -- 0.21452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.211525 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140587 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140587 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.211525 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.873961 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888043 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.885884 0.000000 0.000000 0.000000 8 H 0.000000 0.873961 0.000000 0.000000 9 H 0.000000 0.000000 0.885884 0.000000 10 H 0.000000 0.000000 0.000000 0.888043 Mulliken charges: 1 1 C -0.211525 2 C -0.140587 3 C -0.140587 4 C -0.211525 5 H 0.126039 6 H 0.111957 7 H 0.114116 8 H 0.126039 9 H 0.114116 10 H 0.111957 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014548 2 C -0.014548 3 C -0.014548 4 C 0.014548 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0458 Z= 0.0000 Tot= 0.0458 N-N= 6.955166155286D+01 E-N=-1.108309951435D+02 KE=-1.338623725717D+01 1\1\GINC-CX1-1-11-1\FTS\RAM1\ZDO\C4H6\SCAN-USER-1\03-Dec-2015\0\\# opt =(calcfc,ts,noeigen) freq am1 geom=connectivity\\Title Card Required\\ 0,1\C,1.6696359349,0.3618763401,-0.1390009026\C,0.6698142718,-0.407287 4596,0.286167356\C,-0.669822295,-0.4073325926,-0.286091306\C,-1.669678 2421,0.3618093814,0.1390358017\H,0.8139619844,-1.1279147705,1.11125777 79\H,2.6711347799,0.3159379222,0.3082467319\H,1.5589657622,1.085719714 1,-0.9567804433\H,-0.8139378414,-1.1280104015,-1.1111432317\H,-1.55904 03583,1.0857013538,0.9567766924\H,-2.6711749963,0.3158025127,-0.308209 4765\\Version=ES64L-G09RevD.01\State=1-A\HF=0.0506945\RMSD=2.465e-09\R MSF=1.994e-08\Dipole=0.0000004,-0.0180351,0.0000005\PG=C01 [X(C4H6)]\\ @ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 0 minutes 3.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Thu Dec 3 19:37:35 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.6696359349,0.3618763401,-0.1390009026 C,0,0.6698142718,-0.4072874596,0.286167356 C,0,-0.669822295,-0.4073325926,-0.286091306 C,0,-1.6696782421,0.3618093814,0.1390358017 H,0,0.8139619844,-1.1279147705,1.1112577779 H,0,2.6711347799,0.3159379222,0.3082467319 H,0,1.5589657622,1.0857197141,-0.9567804433 H,0,-0.8139378414,-1.1280104015,-1.1111432317 H,0,-1.5590403583,1.0857013538,0.9567766924 H,0,-2.6711749963,0.3158025127,-0.3082094765 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3312 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0978 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0977 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4567 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.1049 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3312 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.1049 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0977 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0978 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.0663 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.9042 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 115.0295 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.4198 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 121.1555 calculate D2E/DX2 analytically ! ! A6 A(3,2,5) 114.4121 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 124.4198 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 114.4121 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 121.1555 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 122.9042 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 122.0663 calculate D2E/DX2 analytically ! ! A12 A(9,4,10) 115.0295 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -178.75 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) -0.1166 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 1.2649 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) 179.8982 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -91.0764 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) 90.2079 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,4) 90.2079 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) -88.5077 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,9) 1.2649 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,10) -178.75 calculate D2E/DX2 analytically ! ! D11 D(8,3,4,9) 179.8982 calculate D2E/DX2 analytically ! ! D12 D(8,3,4,10) -0.1166 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.669636 0.361876 -0.139001 2 6 0 0.669814 -0.407287 0.286167 3 6 0 -0.669822 -0.407333 -0.286091 4 6 0 -1.669678 0.361809 0.139036 5 1 0 0.813962 -1.127915 1.111258 6 1 0 2.671135 0.315938 0.308247 7 1 0 1.558966 1.085720 -0.956780 8 1 0 -0.813938 -1.128010 -1.111143 9 1 0 -1.559040 1.085701 0.956777 10 1 0 -2.671175 0.315803 -0.308209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331174 0.000000 3 C 2.467060 1.456745 0.000000 4 C 3.350869 2.467060 1.331174 0.000000 5 H 2.124806 1.104924 2.161814 3.054990 0.000000 6 H 1.097789 2.128104 3.469633 4.344352 2.485685 7 H 1.097707 2.136488 2.765235 3.485542 3.119614 8 H 3.054990 2.161814 1.104924 2.124806 2.754836 9 H 3.485542 2.765235 2.136488 1.097707 3.248861 10 H 4.344352 3.469633 2.128104 1.097789 4.030557 6 7 8 9 10 6 H 0.000000 7 H 1.851966 0.000000 8 H 4.030557 3.248861 0.000000 9 H 4.348277 3.658369 3.119614 0.000000 10 H 5.377759 4.348276 2.485685 1.851966 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.669691 -0.361789 -0.138608 2 6 0 -0.669748 0.407364 0.286294 3 6 0 0.669748 0.407364 -0.286294 4 6 0 1.669691 -0.361788 0.138608 5 1 0 -0.813677 1.128017 1.111400 6 1 0 -2.671079 -0.315816 0.308884 7 1 0 -1.559238 -1.085656 -0.956395 8 1 0 0.813677 1.128017 -1.111401 9 1 0 1.559238 -1.085656 0.956396 10 1 0 2.671079 -0.315816 -0.308885 --------------------------------------------------------------------- Rotational constants (GHZ): 26.3057535 4.8019597 4.5713753 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.5516615529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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(RAM1) = 0.506945465130E-01 A.U. after 2 cycles NFock= 1 Conv=0.27D-09 -V/T= 1.0038 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.80D-01 Max=2.52D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=3.98D-02 Max=1.80D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=4.18D-03 Max=1.76D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=3.90D-04 Max=1.77D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=3.32D-05 Max=1.47D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=3.89D-06 Max=1.66D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=5.77D-07 Max=2.69D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 7 RMS=7.04D-08 Max=2.71D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=8.12D-09 Max=3.22D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 34.84 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32230 -1.13716 -0.86661 -0.71995 -0.59478 Alpha occ. eigenvalues -- -0.56055 -0.53495 -0.47564 -0.42873 -0.37622 Alpha occ. eigenvalues -- -0.37546 Alpha virt. eigenvalues -- 0.04723 0.04726 0.14265 0.15466 0.15592 Alpha virt. eigenvalues -- 0.17467 0.18430 0.20002 0.20862 0.21080 Alpha virt. eigenvalues -- 0.21452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.211525 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140587 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140587 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.211525 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.873961 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888043 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.885884 0.000000 0.000000 0.000000 8 H 0.000000 0.873961 0.000000 0.000000 9 H 0.000000 0.000000 0.885884 0.000000 10 H 0.000000 0.000000 0.000000 0.888043 Mulliken charges: 1 1 C -0.211525 2 C -0.140587 3 C -0.140587 4 C -0.211525 5 H 0.126039 6 H 0.111957 7 H 0.114116 8 H 0.126039 9 H 0.114116 10 H 0.111957 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014548 2 C -0.014548 3 C -0.014548 4 C 0.014548 APT charges: 1 1 C -0.195874 2 C -0.078687 3 C -0.078687 4 C -0.195874 5 H 0.088109 6 H 0.095332 7 H 0.091121 8 H 0.088109 9 H 0.091121 10 H 0.095332 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.009421 2 C 0.009421 3 C 0.009421 4 C -0.009421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0458 Z= 0.0000 Tot= 0.0458 N-N= 6.955166155286D+01 E-N=-1.108309951437D+02 KE=-1.338623725711D+01 Exact polarizability: 53.569 0.000 28.187 3.615 0.000 22.772 Approx polarizability: 34.092 0.000 20.791 3.729 0.000 14.931 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 --- -85.2747 -1.6440 -1.0642 -0.6249 0.0748 0.1808 Low frequencies --- 0.4660 336.1993 381.9661 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.3894506 2.5249397 2.0748162 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 -- -85.2747 336.1993 381.9661 Red. masses -- 1.8707 1.7859 1.5886 Frc consts -- 0.0080 0.1189 0.1366 IR Inten -- 0.0369 1.6641 1.8597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.11 -0.06 0.15 -0.03 -0.02 0.05 0.01 -0.06 2 6 0.03 -0.11 0.07 0.03 0.06 0.09 -0.06 0.08 0.10 3 6 -0.03 -0.11 -0.07 -0.03 0.06 -0.09 -0.06 -0.08 0.10 4 6 0.09 0.11 0.06 -0.15 -0.03 0.02 0.05 -0.01 -0.06 5 1 0.18 -0.33 0.28 0.07 -0.16 0.27 -0.19 0.25 -0.09 6 1 -0.04 0.08 0.05 0.17 -0.39 0.05 -0.10 0.08 -0.43 7 1 -0.23 0.32 -0.27 0.27 0.23 -0.24 0.36 -0.14 0.11 8 1 -0.18 -0.33 -0.28 -0.07 -0.16 -0.27 -0.19 -0.25 -0.09 9 1 0.23 0.32 0.27 -0.27 0.23 0.24 0.36 0.14 0.11 10 1 0.04 0.08 -0.05 -0.17 -0.39 -0.05 -0.10 -0.08 -0.43 4 5 6 A A A Frequencies -- 650.7724 663.3338 938.7781 Red. masses -- 1.4514 1.4515 1.2216 Frc consts -- 0.3622 0.3763 0.6343 IR Inten -- 2.9517 2.2073 11.2275 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.00 0.03 0.01 0.02 0.06 -0.02 -0.02 2 6 0.05 -0.05 0.11 -0.05 0.13 -0.01 0.01 0.05 -0.05 3 6 -0.05 -0.05 -0.11 -0.05 -0.13 -0.01 -0.01 0.05 0.05 4 6 -0.05 0.03 0.00 0.03 -0.01 0.02 -0.06 -0.02 0.02 5 1 0.13 0.04 0.04 0.05 0.11 0.01 0.01 -0.38 0.32 6 1 -0.12 0.30 -0.43 0.10 -0.48 0.21 0.11 0.32 0.09 7 1 0.28 -0.19 0.23 0.14 0.31 -0.25 -0.19 -0.24 0.15 8 1 -0.13 0.04 -0.04 0.05 -0.11 0.01 -0.01 -0.38 -0.32 9 1 -0.28 -0.19 -0.23 0.14 -0.31 -0.25 0.19 -0.24 -0.15 10 1 0.12 0.30 0.43 0.10 0.48 0.21 -0.11 0.32 -0.09 7 8 9 A A A Frequencies -- 948.9809 969.2963 1050.4842 Red. masses -- 1.1877 1.5485 1.2875 Frc consts -- 0.6302 0.8572 0.8371 IR Inten -- 15.1587 12.4419 52.3535 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.04 -0.11 -0.01 0.05 -0.01 -0.06 0.09 2 6 0.02 -0.05 0.06 -0.08 0.06 -0.03 0.01 -0.02 -0.02 3 6 0.02 0.05 0.06 0.08 0.06 0.03 0.01 0.02 -0.02 4 6 0.02 0.00 -0.04 0.11 -0.01 -0.05 -0.01 0.06 0.09 5 1 -0.30 0.36 -0.36 0.04 -0.29 0.30 0.08 0.11 -0.12 6 1 0.12 0.01 0.21 -0.24 -0.27 -0.27 -0.19 0.18 -0.38 7 1 -0.24 0.10 -0.14 0.29 -0.04 0.11 0.02 0.38 -0.31 8 1 -0.30 -0.36 -0.36 -0.04 -0.29 -0.30 0.08 -0.11 -0.12 9 1 -0.24 -0.10 -0.14 -0.29 -0.04 -0.11 0.02 -0.38 -0.31 10 1 0.12 -0.01 0.21 0.24 -0.27 0.27 -0.19 -0.18 -0.38 10 11 12 A A A Frequencies -- 1055.7182 1063.1850 1202.0627 Red. masses -- 1.3427 1.6354 1.3424 Frc consts -- 0.8817 1.0892 1.1428 IR Inten -- 40.7217 1.3186 0.1672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 -0.08 -0.09 0.07 0.01 0.02 0.01 0.01 2 6 0.01 -0.03 0.02 0.06 -0.11 0.00 0.04 -0.02 -0.11 3 6 -0.01 -0.03 -0.02 0.06 0.11 0.00 -0.04 -0.02 0.11 4 6 0.03 0.08 0.08 -0.09 -0.07 0.01 -0.02 0.01 -0.01 5 1 0.04 0.00 0.00 0.17 0.17 -0.21 0.67 0.06 -0.06 6 1 0.14 -0.33 0.32 -0.13 -0.43 -0.08 0.03 -0.01 0.01 7 1 0.13 -0.35 0.33 0.38 -0.02 0.13 0.14 0.05 -0.02 8 1 -0.04 0.00 0.00 0.17 -0.17 -0.21 -0.67 0.06 0.06 9 1 -0.13 -0.35 -0.33 0.38 0.02 0.13 -0.14 0.05 0.02 10 1 -0.14 -0.33 -0.32 -0.13 0.43 -0.08 -0.03 -0.01 -0.01 13 14 15 A A A Frequencies -- 1280.2539 1320.7612 1400.9035 Red. masses -- 1.1891 1.6314 1.0753 Frc consts -- 1.1483 1.6767 1.2434 IR Inten -- 1.2231 0.3507 0.7582 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.05 0.02 0.06 0.06 0.02 0.02 0.01 2 6 -0.04 0.00 0.05 0.08 -0.07 -0.10 0.04 0.03 0.01 3 6 -0.04 0.00 0.05 -0.08 -0.07 0.10 0.04 -0.03 0.01 4 6 0.00 0.04 -0.05 -0.02 0.06 -0.06 0.02 -0.02 0.01 5 1 0.63 0.23 -0.04 -0.40 -0.21 -0.04 -0.06 -0.01 0.03 6 1 0.02 0.03 0.02 0.06 0.11 0.11 -0.15 -0.36 -0.32 7 1 -0.17 -0.09 -0.02 0.46 0.17 0.01 -0.47 -0.12 0.06 8 1 0.63 -0.23 -0.04 0.40 -0.21 0.04 -0.06 0.01 0.03 9 1 -0.17 0.09 -0.02 -0.46 0.17 -0.01 -0.47 0.12 0.06 10 1 0.02 -0.03 0.02 -0.06 0.11 -0.11 -0.15 0.36 -0.32 16 17 18 A A A Frequencies -- 1438.5353 1834.6759 1900.3814 Red. masses -- 1.4178 8.2313 9.5240 Frc consts -- 1.7287 16.3244 20.2651 IR Inten -- 1.4309 1.1974 0.0511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 -0.04 -0.30 -0.23 -0.12 0.27 0.20 0.11 2 6 -0.09 0.01 0.05 0.32 0.24 0.11 -0.47 -0.20 -0.04 3 6 0.09 0.01 -0.05 0.32 -0.24 0.11 0.47 -0.20 0.04 4 6 0.06 -0.06 0.04 -0.30 0.23 -0.12 -0.27 0.20 -0.11 5 1 0.09 0.06 0.03 -0.14 0.06 0.17 0.05 -0.11 -0.10 6 1 0.14 0.39 0.35 -0.18 0.05 0.16 0.18 -0.02 -0.06 7 1 0.40 0.08 -0.08 0.12 -0.11 -0.18 -0.09 0.13 0.16 8 1 -0.09 0.06 -0.03 -0.14 -0.06 0.17 -0.05 -0.11 0.10 9 1 -0.40 0.08 0.08 0.12 0.11 -0.18 0.09 0.13 -0.16 10 1 -0.14 0.39 -0.35 -0.18 -0.05 0.16 -0.18 -0.02 0.06 19 20 21 A A A Frequencies -- 3139.8797 3145.1770 3178.8281 Red. masses -- 1.0759 1.0781 1.1046 Frc consts -- 6.2495 6.2834 6.5767 IR Inten -- 12.9348 9.6286 7.9958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.04 0.03 0.04 2 6 0.00 -0.04 -0.04 -0.01 0.03 0.04 0.00 0.01 0.01 3 6 0.00 -0.04 0.04 -0.01 -0.03 0.04 0.00 0.01 -0.01 4 6 0.01 0.01 -0.01 0.01 0.01 -0.02 0.04 0.03 -0.04 5 1 -0.09 0.44 0.50 0.09 -0.43 -0.49 0.03 -0.15 -0.17 6 1 0.13 0.00 -0.05 -0.14 0.00 0.06 0.44 -0.01 -0.18 7 1 0.01 -0.11 -0.12 -0.02 0.13 0.15 0.03 -0.31 -0.34 8 1 0.09 0.44 -0.50 0.09 0.43 -0.49 -0.03 -0.15 0.17 9 1 -0.01 -0.11 0.12 -0.02 -0.13 0.15 -0.03 -0.31 0.34 10 1 -0.13 0.00 0.05 -0.14 0.00 0.06 -0.44 -0.01 0.18 22 23 24 A A A Frequencies -- 3179.1208 3215.3310 3215.7296 Red. masses -- 1.1037 1.0540 1.0536 Frc consts -- 6.5723 6.4200 6.4195 IR Inten -- 18.2324 42.3919 14.5685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.04 0.03 0.03 0.01 -0.03 -0.03 -0.01 2 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.02 0.04 0.03 -0.03 0.01 0.03 -0.03 0.01 5 1 0.03 -0.17 -0.19 0.00 -0.02 -0.03 0.00 0.01 0.02 6 1 0.44 -0.01 -0.18 -0.45 0.03 0.21 0.45 -0.03 -0.21 7 1 0.03 -0.30 -0.33 0.06 -0.33 -0.38 -0.06 0.33 0.38 8 1 0.03 0.17 -0.19 0.00 0.02 -0.03 0.00 0.01 -0.02 9 1 0.03 0.30 -0.33 0.06 0.33 -0.38 0.06 0.33 -0.38 10 1 0.44 0.01 -0.18 -0.45 -0.03 0.21 -0.45 -0.03 0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 68.60633 375.83431 394.79174 X 0.99999 0.00000 -0.00517 Y 0.00000 1.00000 0.00000 Z 0.00517 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.26248 0.23046 0.21939 Rotational constants (GHZ): 26.30575 4.80196 4.57138 1 imaginary frequencies ignored. Zero-point vibrational energy 224361.7 (Joules/Mol) 53.62374 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 483.72 549.56 936.32 954.39 1350.69 (Kelvin) 1365.37 1394.60 1511.41 1518.94 1529.68 1729.50 1842.00 1900.28 2015.59 2069.73 2639.69 2734.22 4517.58 4525.20 4573.62 4574.04 4626.14 4626.71 Zero-point correction= 0.085455 (Hartree/Particle) Thermal correction to Energy= 0.089531 Thermal correction to Enthalpy= 0.090475 Thermal correction to Gibbs Free Energy= 0.059400 Sum of electronic and zero-point Energies= 0.136149 Sum of electronic and thermal Energies= 0.140225 Sum of electronic and thermal Enthalpies= 0.141169 Sum of electronic and thermal Free Energies= 0.110095 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.181 13.895 65.401 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.836 Vibrational 54.404 7.933 3.682 Vibration 1 0.717 1.603 1.230 Vibration 2 0.751 1.509 1.031 Q Log10(Q) Ln(Q) Total Bot 0.476140D-27 -27.322265 -62.911841 Total V=0 0.964195D+12 11.984165 27.594559 Vib (Bot) 0.844135D-39 -39.073588 -89.970261 Vib (Bot) 1 0.553628D+00 -0.256782 -0.591263 Vib (Bot) 2 0.472703D+00 -0.325411 -0.749287 Vib (V=0) 0.170939D+01 0.232842 0.536138 Vib (V=0) 1 0.124599D+01 0.095515 0.219932 Vib (V=0) 2 0.118808D+01 0.074844 0.172335 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.361169D+05 4.557711 10.494517 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000021 0.000000020 -0.000000006 2 6 -0.000000061 -0.000000030 -0.000000008 3 6 0.000000065 -0.000000030 0.000000010 4 6 -0.000000020 0.000000024 0.000000005 5 1 0.000000005 0.000000008 0.000000001 6 1 -0.000000001 0.000000005 0.000000003 7 1 -0.000000001 -0.000000003 -0.000000003 8 1 -0.000000009 0.000000005 -0.000000005 9 1 0.000000001 -0.000000002 0.000000003 10 1 -0.000000001 0.000000003 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000065 RMS 0.000000020 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000039 RMS 0.000000012 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00133 0.02178 0.02181 0.02708 0.02708 Eigenvalues --- 0.04975 0.05020 0.09861 0.09872 0.10933 Eigenvalues --- 0.11252 0.11810 0.11823 0.14051 0.14445 Eigenvalues --- 0.35371 0.35405 0.35598 0.35732 0.37626 Eigenvalues --- 0.37640 0.52262 0.82844 0.84623 Eigenvectors required to have negative eigenvalues: D8 D7 D6 D5 A8 1 -0.50462 -0.49986 -0.49986 -0.49510 0.00874 A6 A7 A4 D1 D10 1 0.00874 -0.00868 -0.00868 -0.00857 -0.00857 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51555 0.00000 0.00000 0.00000 0.00000 2.51555 R2 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 R3 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 R4 2.75285 0.00000 0.00000 0.00000 0.00000 2.75285 R5 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 R6 2.51555 0.00000 0.00000 0.00000 0.00000 2.51555 R7 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 R8 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 R9 2.07452 0.00000 0.00000 0.00000 0.00000 2.07452 A1 2.13046 0.00000 0.00000 0.00000 0.00000 2.13046 A2 2.14508 0.00000 0.00000 0.00000 0.00000 2.14508 A3 2.00764 0.00000 0.00000 0.00000 0.00000 2.00764 A4 2.17154 0.00000 0.00000 0.00000 0.00000 2.17154 A5 2.11456 0.00000 0.00000 0.00000 0.00000 2.11456 A6 1.99687 0.00000 0.00000 0.00000 0.00000 1.99687 A7 2.17154 0.00000 0.00000 0.00000 0.00000 2.17154 A8 1.99687 0.00000 0.00000 0.00000 0.00000 1.99687 A9 2.11456 0.00000 0.00000 0.00000 0.00000 2.11456 A10 2.14508 0.00000 0.00000 0.00000 0.00000 2.14508 A11 2.13046 0.00000 0.00000 0.00000 0.00000 2.13046 A12 2.00764 0.00000 0.00000 0.00000 0.00000 2.00764 D1 -3.11978 0.00000 0.00000 0.00000 0.00000 -3.11978 D2 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D3 0.02208 0.00000 0.00000 0.00000 0.00000 0.02208 D4 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D5 -1.58958 0.00000 0.00000 0.00000 0.00000 -1.58958 D6 1.57443 0.00000 0.00000 0.00000 0.00000 1.57443 D7 1.57443 0.00000 0.00000 0.00000 0.00000 1.57443 D8 -1.54475 0.00000 0.00000 0.00000 0.00000 -1.54475 D9 0.02208 0.00000 0.00000 0.00000 0.00000 0.02208 D10 -3.11978 0.00000 0.00000 0.00000 0.00000 -3.11978 D11 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D12 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-1.404375D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3312 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0978 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0977 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4567 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1049 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3312 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1049 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0978 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.0663 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.9042 -DE/DX = 0.0 ! ! A3 A(6,1,7) 115.0295 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.4198 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.1555 -DE/DX = 0.0 ! ! A6 A(3,2,5) 114.4121 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.4198 -DE/DX = 0.0 ! ! A8 A(2,3,8) 114.4121 -DE/DX = 0.0 ! ! A9 A(4,3,8) 121.1555 -DE/DX = 0.0 ! ! A10 A(3,4,9) 122.9042 -DE/DX = 0.0 ! ! A11 A(3,4,10) 122.0663 -DE/DX = 0.0 ! ! A12 A(9,4,10) 115.0295 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -178.75 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) -0.1166 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 1.2649 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 179.8982 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -91.0764 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 90.2079 -DE/DX = 0.0 ! ! D7 D(5,2,3,4) 90.2079 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) -88.5077 -DE/DX = 0.0 ! ! D9 D(2,3,4,9) 1.2649 -DE/DX = 0.0 ! ! D10 D(2,3,4,10) -178.75 -DE/DX = 0.0 ! ! D11 D(8,3,4,9) 179.8982 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 2.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Thu Dec 3 19:37:36 2015.