Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10600. 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 05-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 1\Min_GS_Ethene.ch k Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=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=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=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; 1/14=-1,18=20,19=15,26=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 1.52934 -0.6161 -0.25102 C 1.47225 0.73837 -0.25449 H 2.01082 -1.17032 0.5446 H 1.90001 1.33597 0.53989 H 1.33614 -1.19959 -1.14283 H 1.2249 1.29923 -1.14713 The following ModRedundant input section has been read: X 4 F X 6 F X 2 F X 1 F X 3 F X 5 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! X1 R(1,-1) 1.5293 Frozen ! ! Y1 R(1,-2) -0.6161 Frozen ! ! Z1 R(1,-3) -0.251 Frozen ! ! X2 R(2,-1) 1.4722 Frozen ! ! Y2 R(2,-2) 0.7384 Frozen ! ! Z2 R(2,-3) -0.2545 Frozen ! ! X3 R(3,-1) 2.0108 Frozen ! ! Y3 R(3,-2) -1.1703 Frozen ! ! Z3 R(3,-3) 0.5446 Frozen ! ! X4 R(4,-1) 1.9 Frozen ! ! Y4 R(4,-2) 1.336 Frozen ! ! Z4 R(4,-3) 0.5399 Frozen ! ! X5 R(5,-1) 1.3361 Frozen ! ! Y5 R(5,-2) -1.1996 Frozen ! ! Z5 R(5,-3) -1.1428 Frozen ! ! X6 R(6,-1) 1.2249 Frozen ! ! Y6 R(6,-2) 1.2992 Frozen ! ! Z6 R(6,-3) -1.1471 Frozen ! ! R1 R(1,2) 1.3557 estimate D2E/DX2 ! ! R2 R(1,3) 1.0826 estimate D2E/DX2 ! ! R3 R(1,5) 1.0831 estimate D2E/DX2 ! ! R4 R(2,4) 1.0822 estimate D2E/DX2 ! ! R5 R(2,6) 1.0828 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.1474 estimate D2E/DX2 ! ! A2 A(2,1,5) 121.9123 estimate D2E/DX2 ! ! A3 A(3,1,5) 114.1211 estimate D2E/DX2 ! ! A4 A(1,2,4) 122.2214 estimate D2E/DX2 ! ! A5 A(1,2,6) 121.9525 estimate D2E/DX2 ! ! A6 A(4,2,6) 114.166 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.3326 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 164.1222 estimate D2E/DX2 ! ! D3 D(5,1,2,4) -164.067 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 0.3879 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529344 -0.616099 -0.251022 2 6 0 1.472245 0.738370 -0.254490 3 1 0 2.010816 -1.170319 0.544595 4 1 0 1.900011 1.335973 0.539894 5 1 0 1.336137 -1.199590 -1.142834 6 1 0 1.224902 1.299226 -1.147131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355676 0.000000 3 H 1.082581 2.138151 0.000000 4 H 2.138581 1.082201 2.508745 0.000000 5 H 1.083106 2.136204 1.817544 3.094932 0.000000 6 H 2.136391 1.082842 3.094875 1.817464 2.501294 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677892 -0.000366 -0.032573 2 6 0 -0.677784 -0.000408 -0.030903 3 1 0 1.254120 -0.907709 0.096538 4 1 0 -1.254624 -0.907470 0.094215 5 1 0 1.250575 0.909831 0.096636 6 1 0 -1.250717 0.909990 0.093469 --------------------------------------------------------------------- Rotational constants (GHZ): 149.3077850 29.0330577 24.4374272 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.3870379662 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= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. 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(RPM6) = 0.304124184617E-01 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0044 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.97731 -0.75373 -0.58683 -0.52695 -0.44648 Alpha occ. eigenvalues -- -0.38521 Alpha virt. eigenvalues -- 0.03652 0.20237 0.20712 0.22845 0.23678 Alpha virt. eigenvalues -- 0.23805 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286057 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.285878 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856934 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856966 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857052 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857114 Mulliken charges: 1 1 C -0.286057 2 C -0.285878 3 H 0.143066 4 H 0.143034 5 H 0.142948 6 H 0.142886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000042 2 C 0.000042 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 0.0037 Z= 0.4340 Tot= 0.4340 N-N= 2.738703796620D+01 E-N=-4.040169259035D+01 KE=-6.958527380127D+00 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 0.015434281 0.035947406 -0.007057588 2 6 0.017359597 -0.034576400 -0.006572509 3 1 -0.008847903 -0.000956847 0.002089844 4 1 -0.008602982 0.000217042 0.002085617 5 1 -0.007777927 -0.001027797 0.004813475 6 1 -0.007565066 0.000396598 0.004641161 ------------------------------------------------------------------- Cartesian Forces: Max 0.035947406 RMS 0.013836245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018676376 RMS 0.005496422 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D+03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.89004 0.00555 0.00000 0.00000 0.00000 2.89004 Y1 -1.16426 0.00961 0.00000 0.00000 0.00000 -1.16426 Z1 -0.47436 -0.00248 0.00000 0.00000 0.00000 -0.47436 X2 2.78214 0.00616 0.00000 0.00000 0.00000 2.78214 Y2 1.39532 -0.00906 0.00000 0.00000 0.00000 1.39532 Z2 -0.48092 -0.00238 0.00000 0.00000 0.00000 -0.48092 X3 3.79989 -0.00358 0.00000 0.00000 0.00000 3.79989 Y3 -2.21158 0.00289 0.00000 0.00000 0.00000 -2.21158 Z3 1.02914 -0.00002 0.00000 0.00000 0.00000 1.02914 X4 3.59050 -0.00324 0.00000 0.00000 0.00000 3.59050 Y4 2.52462 -0.00322 0.00000 0.00000 0.00000 2.52462 Z4 1.02025 0.00003 0.00000 0.00000 0.00000 1.02025 X5 2.52493 -0.00259 0.00000 0.00000 0.00000 2.52493 Y5 -2.26690 0.00279 0.00000 0.00000 0.00000 -2.26690 Z5 -2.15964 0.00246 0.00000 0.00000 0.00000 -2.15964 X6 2.31473 -0.00230 0.00000 0.00000 0.00000 2.31473 Y6 2.45518 -0.00302 0.00000 0.00000 0.00000 2.45518 Z6 -2.16776 0.00240 0.00000 0.00000 0.00000 -2.16776 R1 2.56186 -0.01868 0.00000 0.00000 0.00000 2.56186 R2 2.04578 0.00118 0.00000 0.00000 0.00000 2.04578 R3 2.04677 0.00105 0.00000 0.00000 0.00000 2.04677 R4 2.04506 0.00129 0.00000 0.00000 0.00000 2.04506 R5 2.04627 0.00112 0.00000 0.00000 0.00000 2.04627 A1 2.13187 0.00331 0.00000 0.00000 0.00000 2.13187 A2 2.12777 0.00341 0.00000 0.00000 0.00000 2.12777 A3 1.99179 -0.00409 0.00000 0.00000 0.00000 1.99179 A4 2.13317 0.00319 0.00000 0.00000 0.00000 2.13317 A5 2.12847 0.00333 0.00000 0.00000 0.00000 2.12847 A6 1.99257 -0.00411 0.00000 0.00000 0.00000 1.99257 D1 -0.00581 0.00021 0.00000 0.00000 0.00000 -0.00581 D2 2.86447 0.01066 0.00000 0.00000 0.00000 2.86447 D3 -2.86351 -0.01067 0.00000 0.00000 0.00000 -2.86351 D4 0.00677 -0.00022 0.00000 0.00000 0.00000 0.00677 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-5.153384D-17 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! X1 R(1,-1) 1.5293 -DE/DX = 0.0056 ! ! Y1 R(1,-2) -0.6161 -DE/DX = 0.0096 ! ! Z1 R(1,-3) -0.251 -DE/DX = -0.0025 ! ! X2 R(2,-1) 1.4722 -DE/DX = 0.0062 ! ! Y2 R(2,-2) 0.7384 -DE/DX = -0.0091 ! ! Z2 R(2,-3) -0.2545 -DE/DX = -0.0024 ! ! X3 R(3,-1) 2.0108 -DE/DX = -0.0036 ! ! Y3 R(3,-2) -1.1703 -DE/DX = 0.0029 ! ! Z3 R(3,-3) 0.5446 -DE/DX = 0.0 ! ! X4 R(4,-1) 1.9 -DE/DX = -0.0032 ! ! Y4 R(4,-2) 1.336 -DE/DX = -0.0032 ! ! Z4 R(4,-3) 0.5399 -DE/DX = 0.0 ! ! X5 R(5,-1) 1.3361 -DE/DX = -0.0026 ! ! Y5 R(5,-2) -1.1996 -DE/DX = 0.0028 ! ! Z5 R(5,-3) -1.1428 -DE/DX = 0.0025 ! ! X6 R(6,-1) 1.2249 -DE/DX = -0.0023 ! ! Y6 R(6,-2) 1.2992 -DE/DX = -0.003 ! ! Z6 R(6,-3) -1.1471 -DE/DX = 0.0024 ! ! R1 R(1,2) 1.3557 -DE/DX = -0.0187 ! ! R2 R(1,3) 1.0826 -DE/DX = 0.0012 ! ! R3 R(1,5) 1.0831 -DE/DX = 0.001 ! ! R4 R(2,4) 1.0822 -DE/DX = 0.0013 ! ! R5 R(2,6) 1.0828 -DE/DX = 0.0011 ! ! A1 A(2,1,3) 122.1474 -DE/DX = 0.0033 ! ! A2 A(2,1,5) 121.9123 -DE/DX = 0.0034 ! ! A3 A(3,1,5) 114.1211 -DE/DX = -0.0041 ! ! A4 A(1,2,4) 122.2214 -DE/DX = 0.0032 ! ! A5 A(1,2,6) 121.9525 -DE/DX = 0.0033 ! ! A6 A(4,2,6) 114.166 -DE/DX = -0.0041 ! ! D1 D(3,1,2,4) -0.3326 -DE/DX = 0.0002 ! ! D2 D(3,1,2,6) 164.1222 -DE/DX = 0.0107 ! ! D3 D(5,1,2,4) -164.067 -DE/DX = -0.0107 ! ! D4 D(5,1,2,6) 0.3879 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529344 -0.616099 -0.251022 2 6 0 1.472245 0.738370 -0.254490 3 1 0 2.010816 -1.170319 0.544595 4 1 0 1.900011 1.335973 0.539894 5 1 0 1.336137 -1.199590 -1.142834 6 1 0 1.224902 1.299226 -1.147131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355676 0.000000 3 H 1.082581 2.138151 0.000000 4 H 2.138581 1.082201 2.508745 0.000000 5 H 1.083106 2.136204 1.817544 3.094932 0.000000 6 H 2.136391 1.082842 3.094875 1.817464 2.501294 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677892 -0.000366 -0.032573 2 6 0 -0.677784 -0.000408 -0.030903 3 1 0 1.254120 -0.907709 0.096538 4 1 0 -1.254624 -0.907470 0.094215 5 1 0 1.250575 0.909831 0.096636 6 1 0 -1.250717 0.909990 0.093469 --------------------------------------------------------------------- Rotational constants (GHZ): 149.3077850 29.0330577 24.4374272 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RPM6|ZDO|C2H4|AMS1015|05-Feb-2018| 0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,1.529344,-0.616099,-0.251022|C,1.472245 ,0.73837,-0.25449|H,2.010816,-1.170319,0.544595|H,1.900011,1.335973,0. 539894|H,1.336137,-1.19959,-1.142834|H,1.224902,1.299226,-1.147131||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=0.0304124|RMSD=6.890e-009|RMSF=1.3 84e-002|Dipole=0.1577909,0.0072811,-0.0648078|PG=C01 [X(C2H4)]||@ HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 18:40:26 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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=3900000,70=2,71=2,75=-5,116=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 1\Min_GS_Ethene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.529344,-0.616099,-0.251022 C,0,1.472245,0.73837,-0.25449 H,0,2.010816,-1.170319,0.544595 H,0,1.900011,1.335973,0.539894 H,0,1.336137,-1.19959,-1.142834 H,0,1.224902,1.299226,-1.147131 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! X1 R(1,-1) 1.5293 frozen, calculate D2E/DX2 analyt! ! Y1 R(1,-2) -0.6161 frozen, calculate D2E/DX2 analyt! ! Z1 R(1,-3) -0.251 frozen, calculate D2E/DX2 analyt! ! X2 R(2,-1) 1.4722 frozen, calculate D2E/DX2 analyt! ! Y2 R(2,-2) 0.7384 frozen, calculate D2E/DX2 analyt! ! Z2 R(2,-3) -0.2545 frozen, calculate D2E/DX2 analyt! ! X3 R(3,-1) 2.0108 frozen, calculate D2E/DX2 analyt! ! Y3 R(3,-2) -1.1703 frozen, calculate D2E/DX2 analyt! ! Z3 R(3,-3) 0.5446 frozen, calculate D2E/DX2 analyt! ! X4 R(4,-1) 1.9 frozen, calculate D2E/DX2 analyt! ! Y4 R(4,-2) 1.336 frozen, calculate D2E/DX2 analyt! ! Z4 R(4,-3) 0.5399 frozen, calculate D2E/DX2 analyt! ! X5 R(5,-1) 1.3361 frozen, calculate D2E/DX2 analyt! ! Y5 R(5,-2) -1.1996 frozen, calculate D2E/DX2 analyt! ! Z5 R(5,-3) -1.1428 frozen, calculate D2E/DX2 analyt! ! X6 R(6,-1) 1.2249 frozen, calculate D2E/DX2 analyt! ! Y6 R(6,-2) 1.2992 frozen, calculate D2E/DX2 analyt! ! Z6 R(6,-3) -1.1471 frozen, calculate D2E/DX2 analyt! ! R1 R(1,2) 1.3557 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0826 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0831 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0822 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.1474 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.9123 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 114.1211 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 122.2214 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 121.9525 calculate D2E/DX2 analytically ! ! A6 A(4,2,6) 114.166 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.3326 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 164.1222 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) -164.067 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.3879 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 1.529344 -0.616099 -0.251022 2 6 0 1.472245 0.738370 -0.254490 3 1 0 2.010816 -1.170319 0.544595 4 1 0 1.900011 1.335973 0.539894 5 1 0 1.336137 -1.199590 -1.142834 6 1 0 1.224902 1.299226 -1.147131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355676 0.000000 3 H 1.082581 2.138151 0.000000 4 H 2.138581 1.082201 2.508745 0.000000 5 H 1.083106 2.136204 1.817544 3.094932 0.000000 6 H 2.136391 1.082842 3.094875 1.817464 2.501294 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677892 -0.000366 -0.032573 2 6 0 -0.677784 -0.000408 -0.030903 3 1 0 1.254120 -0.907709 0.096538 4 1 0 -1.254624 -0.907470 0.094215 5 1 0 1.250575 0.909831 0.096636 6 1 0 -1.250717 0.909990 0.093469 --------------------------------------------------------------------- Rotational constants (GHZ): 149.3077850 29.0330577 24.4374272 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.3870379662 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= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 1\Min_GS_Ethene.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=884401. 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(RPM6) = 0.304124184616E-01 A.U. after 2 cycles NFock= 1 Conv=0.77D-09 -V/T= 1.0044 Range of M.O.s used for correlation: 1 12 NBasis= 12 NAE= 6 NBE= 6 NFC= 0 NFV= 0 NROrb= 12 NOA= 6 NOB= 6 NVA= 6 NVB= 6 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=867399. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 21. LinEq1: Iter= 0 NonCon= 21 RMS=5.63D-01 Max=3.04D+00 NDo= 21 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=5.43D-02 Max=1.96D-01 NDo= 21 LinEq1: Iter= 2 NonCon= 21 RMS=8.90D-03 Max=3.11D-02 NDo= 21 LinEq1: Iter= 3 NonCon= 21 RMS=7.83D-04 Max=4.29D-03 NDo= 21 LinEq1: Iter= 4 NonCon= 21 RMS=5.59D-05 Max=2.32D-04 NDo= 21 LinEq1: Iter= 5 NonCon= 21 RMS=6.66D-06 Max=2.93D-05 NDo= 21 LinEq1: Iter= 6 NonCon= 18 RMS=5.54D-07 Max=1.99D-06 NDo= 21 LinEq1: Iter= 7 NonCon= 1 RMS=5.36D-08 Max=2.41D-07 NDo= 21 LinEq1: Iter= 8 NonCon= 0 RMS=1.83D-09 Max=9.96D-09 NDo= 21 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 15.41 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) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.97731 -0.75373 -0.58683 -0.52695 -0.44648 Alpha occ. eigenvalues -- -0.38521 Alpha virt. eigenvalues -- 0.03652 0.20237 0.20712 0.22845 0.23678 Alpha virt. eigenvalues -- 0.23805 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286057 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.285878 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856934 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856966 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857052 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857114 Mulliken charges: 1 1 C -0.286057 2 C -0.285878 3 H 0.143066 4 H 0.143034 5 H 0.142948 6 H 0.142886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000042 2 C 0.000042 APT charges: 1 1 C -0.340689 2 C -0.340171 3 H 0.170442 4 H 0.170437 5 H 0.170035 6 H 0.169942 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000212 2 C 0.000209 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= 0.0037 Z= 0.4340 Tot= 0.4340 N-N= 2.738703796620D+01 E-N=-4.040169259563D+01 KE=-6.958527379512D+00 Exact polarizability: 30.525 0.001 11.867 -0.062 0.003 3.827 Approx polarizability: 21.793 0.000 7.650 -0.038 0.002 2.375 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 --- -0.0093 -0.0013 -0.0001 170.0771 182.1573 192.3865 Low frequencies --- 847.2717 863.2449 1050.7116 Diagonal vibrational polarizability: 1.0347715 1.1434416 3.3570118 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 -- 841.8177 863.2435 1050.3922 Red. masses -- 1.0504 1.0079 1.5174 Frc consts -- 0.4386 0.4425 0.9864 IR Inten -- 19.6768 0.0012 6.5153 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.15 2 6 0.00 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 -0.15 3 1 -0.42 -0.26 0.03 -0.04 0.03 0.50 0.05 -0.03 -0.47 4 1 0.42 -0.26 0.04 -0.03 -0.03 -0.50 0.05 0.03 0.49 5 1 0.42 -0.26 -0.03 0.04 0.03 -0.50 0.05 0.03 -0.48 6 1 -0.42 -0.26 -0.04 0.03 -0.03 0.50 0.05 -0.03 0.50 4 5 6 A A A Frequencies -- 1064.2625 1138.3304 1323.0384 Red. masses -- 1.1587 1.5646 1.0154 Frc consts -- 0.7732 1.1945 1.0472 IR Inten -- 140.9240 0.0008 0.1021 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.16 0.00 0.02 0.00 -0.01 2 6 0.00 0.00 0.08 0.00 -0.16 0.00 -0.02 0.00 -0.01 3 1 0.06 -0.02 -0.50 -0.45 -0.19 -0.02 0.42 0.26 0.04 4 1 -0.06 -0.02 -0.49 -0.45 0.19 0.02 -0.43 0.26 0.04 5 1 0.06 0.02 -0.50 0.45 -0.18 0.02 0.42 -0.26 0.04 6 1 -0.06 0.02 -0.48 0.45 0.18 -0.02 -0.43 -0.26 0.04 7 8 9 A A A Frequencies -- 1332.0972 1651.2019 2703.1901 Red. masses -- 1.1053 7.8839 1.0856 Frc consts -- 1.1556 12.6647 4.6740 IR Inten -- 24.5402 0.0014 0.0368 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.56 0.00 0.00 0.00 0.06 0.00 2 6 0.07 0.00 0.00 -0.56 0.00 0.00 0.00 -0.06 0.00 3 1 -0.40 -0.30 -0.03 0.05 -0.30 -0.01 0.29 -0.40 0.05 4 1 -0.39 0.30 0.03 -0.05 -0.30 -0.01 0.28 0.39 -0.05 5 1 -0.40 0.30 -0.03 0.05 0.30 -0.01 -0.30 -0.41 -0.05 6 1 -0.40 -0.30 0.03 -0.05 0.30 -0.01 -0.29 0.40 0.05 10 11 12 A A A Frequencies -- 2735.1079 2767.9286 2773.2945 Red. masses -- 1.1063 1.0477 1.0530 Frc consts -- 4.8759 4.7291 4.7717 IR Inten -- 110.0589 2.9984 143.0173 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.05 0.00 0.01 -0.04 0.00 -0.01 2 6 0.00 0.07 0.00 -0.04 0.00 0.01 -0.05 0.00 0.01 3 1 0.28 -0.38 0.05 -0.29 0.46 -0.05 0.25 -0.38 0.04 4 1 -0.29 -0.39 0.05 0.25 0.39 -0.04 0.29 0.46 -0.05 5 1 -0.29 -0.40 -0.06 -0.28 -0.45 -0.05 0.24 0.38 0.04 6 1 0.30 -0.41 -0.06 0.23 -0.37 -0.04 0.29 -0.45 -0.05 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 12.08739 62.16160 73.85152 X 1.00000 -0.00001 0.00039 Y 0.00001 1.00000 -0.00003 Z -0.00039 0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.16563 1.39337 1.17281 Rotational constants (GHZ): 149.30778 29.03306 24.43743 Zero-point vibrational energy 121085.4 (Joules/Mol) 28.94011 (Kcal/Mol) Vibrational temperatures: 1211.19 1242.01 1511.28 1531.23 1637.80 (Kelvin) 1903.55 1916.59 2375.71 3889.28 3935.21 3982.43 3990.15 Zero-point correction= 0.046119 (Hartree/Particle) Thermal correction to Energy= 0.049184 Thermal correction to Enthalpy= 0.050128 Thermal correction to Gibbs Free Energy= 0.023911 Sum of electronic and zero-point Energies= 0.076531 Sum of electronic and thermal Energies= 0.079596 Sum of electronic and thermal Enthalpies= 0.080540 Sum of electronic and thermal Free Energies= 0.054324 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 30.863 8.300 55.178 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 18.657 Vibrational 29.086 2.339 0.594 Q Log10(Q) Ln(Q) Total Bot 0.100383D-10 -10.998339 -25.324612 Total V=0 0.164016D+11 10.214887 23.520646 Vib (Bot) 0.645338D-21 -21.190213 -48.792268 Vib (V=0) 0.105442D+01 0.023013 0.052990 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.266657D+04 3.425953 7.888549 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015434282 0.035947407 -0.007057589 2 6 0.017359596 -0.034576402 -0.006572509 3 1 -0.008847903 -0.000956848 0.002089844 4 1 -0.008602982 0.000217042 0.002085618 5 1 -0.007777928 -0.001027798 0.004813475 6 1 -0.007565067 0.000396598 0.004641161 ------------------------------------------------------------------- Cartesian Forces: Max 0.035947407 RMS 0.013836245 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018676377 RMS 0.005496423 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.89004 0.00555 0.00000 0.00000 0.00000 2.89004 Y1 -1.16426 0.00961 0.00000 0.00000 0.00000 -1.16426 Z1 -0.47436 -0.00248 0.00000 0.00000 0.00000 -0.47436 X2 2.78214 0.00616 0.00000 0.00000 0.00000 2.78214 Y2 1.39532 -0.00906 0.00000 0.00000 0.00000 1.39532 Z2 -0.48092 -0.00238 0.00000 0.00000 0.00000 -0.48092 X3 3.79989 -0.00358 0.00000 0.00000 0.00000 3.79989 Y3 -2.21158 0.00289 0.00000 0.00000 0.00000 -2.21158 Z3 1.02914 -0.00002 0.00000 0.00000 0.00000 1.02914 X4 3.59050 -0.00324 0.00000 0.00000 0.00000 3.59050 Y4 2.52462 -0.00322 0.00000 0.00000 0.00000 2.52462 Z4 1.02025 0.00003 0.00000 0.00000 0.00000 1.02025 X5 2.52493 -0.00259 0.00000 0.00000 0.00000 2.52493 Y5 -2.26690 0.00279 0.00000 0.00000 0.00000 -2.26690 Z5 -2.15964 0.00246 0.00000 0.00000 0.00000 -2.15964 X6 2.31473 -0.00230 0.00000 0.00000 0.00000 2.31473 Y6 2.45518 -0.00302 0.00000 0.00000 0.00000 2.45518 Z6 -2.16776 0.00240 0.00000 0.00000 0.00000 -2.16776 R1 2.56186 -0.01868 0.00000 0.00000 0.00000 2.56186 R2 2.04578 0.00118 0.00000 0.00000 0.00000 2.04578 R3 2.04677 0.00105 0.00000 0.00000 0.00000 2.04677 R4 2.04506 0.00129 0.00000 0.00000 0.00000 2.04506 R5 2.04627 0.00112 0.00000 0.00000 0.00000 2.04627 A1 2.13187 0.00331 0.00000 0.00000 0.00000 2.13187 A2 2.12777 0.00341 0.00000 0.00000 0.00000 2.12777 A3 1.99179 -0.00409 0.00000 0.00000 0.00000 1.99179 A4 2.13317 0.00319 0.00000 0.00000 0.00000 2.13317 A5 2.12847 0.00333 0.00000 0.00000 0.00000 2.12847 A6 1.99257 -0.00411 0.00000 0.00000 0.00000 1.99257 D1 -0.00581 0.00021 0.00000 0.00000 0.00000 -0.00581 D2 2.86447 0.01066 0.00000 0.00000 0.00000 2.86447 D3 -2.86351 -0.01067 0.00000 0.00000 0.00000 -2.86351 D4 0.00677 -0.00022 0.00000 0.00000 0.00000 0.00677 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-3.134507D-18 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! X1 R(1,-1) 1.5293 -DE/DX = 0.0056 ! ! Y1 R(1,-2) -0.6161 -DE/DX = 0.0096 ! ! Z1 R(1,-3) -0.251 -DE/DX = -0.0025 ! ! X2 R(2,-1) 1.4722 -DE/DX = 0.0062 ! ! Y2 R(2,-2) 0.7384 -DE/DX = -0.0091 ! ! Z2 R(2,-3) -0.2545 -DE/DX = -0.0024 ! ! X3 R(3,-1) 2.0108 -DE/DX = -0.0036 ! ! Y3 R(3,-2) -1.1703 -DE/DX = 0.0029 ! ! Z3 R(3,-3) 0.5446 -DE/DX = 0.0 ! ! X4 R(4,-1) 1.9 -DE/DX = -0.0032 ! ! Y4 R(4,-2) 1.336 -DE/DX = -0.0032 ! ! Z4 R(4,-3) 0.5399 -DE/DX = 0.0 ! ! X5 R(5,-1) 1.3361 -DE/DX = -0.0026 ! ! Y5 R(5,-2) -1.1996 -DE/DX = 0.0028 ! ! Z5 R(5,-3) -1.1428 -DE/DX = 0.0025 ! ! X6 R(6,-1) 1.2249 -DE/DX = -0.0023 ! ! Y6 R(6,-2) 1.2992 -DE/DX = -0.003 ! ! Z6 R(6,-3) -1.1471 -DE/DX = 0.0024 ! ! R1 R(1,2) 1.3557 -DE/DX = -0.0187 ! ! R2 R(1,3) 1.0826 -DE/DX = 0.0012 ! ! R3 R(1,5) 1.0831 -DE/DX = 0.001 ! ! R4 R(2,4) 1.0822 -DE/DX = 0.0013 ! ! R5 R(2,6) 1.0828 -DE/DX = 0.0011 ! ! A1 A(2,1,3) 122.1474 -DE/DX = 0.0033 ! ! A2 A(2,1,5) 121.9123 -DE/DX = 0.0034 ! ! A3 A(3,1,5) 114.1211 -DE/DX = -0.0041 ! ! A4 A(1,2,4) 122.2214 -DE/DX = 0.0032 ! ! A5 A(1,2,6) 121.9525 -DE/DX = 0.0033 ! ! A6 A(4,2,6) 114.166 -DE/DX = -0.0041 ! ! D1 D(3,1,2,4) -0.3326 -DE/DX = 0.0002 ! ! D2 D(3,1,2,6) 164.1222 -DE/DX = 0.0107 ! ! D3 D(5,1,2,4) -164.067 -DE/DX = -0.0107 ! ! D4 D(5,1,2,6) 0.3879 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RPM6|ZDO|C2H4|AMS1015|05-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,1.529344,-0.616099,-0.251022|C,1.472245,0.73837 ,-0.25449|H,2.010816,-1.170319,0.544595|H,1.900011,1.335973,0.539894|H ,1.336137,-1.19959,-1.142834|H,1.224902,1.299226,-1.147131||Version=EM 64W-G09RevD.01|State=1-A|HF=0.0304124|RMSD=7.724e-010|RMSF=1.384e-002| ZeroPoint=0.046119|Thermal=0.0491838|Dipole=0.1577909,0.0072811,-0.064 8078|DipoleDeriv=-0.3506193,-0.0513049,0.006829,0.0011222,-0.3329428,- 0.0004303,0.0058527,0.0200098,-0.3385037,-0.3542044,0.0481163,0.006406 3,-0.0034008,-0.3281318,0.0010357,0.0074176,-0.0189839,-0.3381758,0.18 00604,-0.027048,-0.0039914,-0.0064035,0.1639499,-0.0355797,0.0084633,- 0.1121384,0.1673145,0.1771113,0.0288444,-0.0072719,0.0077573,0.1675829 ,0.035078,-0.0008542,0.1122111,0.1666169,0.1706109,0.0578018,-0.00251, 0.0194612,0.1684412,0.030053,-0.0146512,0.0998612,0.1710541,0.1770406, -0.05641,0.0005366,-0.0185363,0.161096,-0.0301567,-0.0062295,-0.100959 5,0.1716904|Polar=4.9778237,-1.0431143,30.4826262,2.7716467,0.055482,1 0.7592708|HyperPolar=1.9045074,0.2775291,-1.6851012,-0.2090777,0.64493 2,-0.0228412,0.7039117,1.1815093,0.0281757,-2.0511466|PG=C01 [X(C2H4)] |NImag=0||0.18618405,-0.04536660,0.77886103,0.09755289,0.01065028,0.38 871624,-0.06890678,0.01814455,-0.00535179,0.18264949,0.02203348,-0.541 84633,0.00018581,-0.00583941,0.78254378,-0.00542251,0.00162636,-0.0792 3429,0.09838268,-0.00380620,0.38897534,-0.07754550,0.04352130,-0.05917 402,0.00269872,0.00696219,-0.00547065,0.06618738,0.04127694,-0.0830584 8,0.06911415,0.01357685,-0.03191103,0.02538692,-0.05348488,0.11223921, -0.05877881,0.07095559,-0.14213181,-0.00357207,0.01099658,-0.00001868, 0.07611188,-0.08760802,0.16028724,0.00422611,-0.00385883,-0.00325697,- 0.06981834,-0.04232745,-0.05246820,-0.00322641,-0.00042388,0.00195853, 0.05681719,-0.01040143,-0.03355648,-0.02562624,-0.04015108,-0.09112038 ,-0.07450297,0.00019477,-0.00055466,-0.00013523,0.04871802,0.12204496, -0.00254437,-0.01107883,0.00015215,-0.05197242,-0.07633716,-0.14196492 ,0.00193005,0.00030958,0.00047902,0.06774377,0.09434031,0.15996186,-0. 04894843,-0.01777733,-0.02765516,0.00607227,-0.00205779,0.00022694,0.0 0381815,-0.00211881,-0.01172704,0.00808481,-0.00022044,-0.00395100,0.0 3440356,-0.01815250,-0.08823370,-0.08119255,-0.00724401,-0.03344099,-0 .02684033,0.00291536,0.00642334,0.00557021,0.00106930,-0.00314854,-0.0 0054504,0.02191557,0.11897596,-0.02799712,-0.08403165,-0.16531872,-0.0 0170661,-0.01193827,-0.00202948,-0.01062864,-0.00696824,-0.01963864,-0 .00276790,0.00001273,0.00101422,0.04133391,0.10288570,0.18530861,0.004 99055,0.00533687,-0.00211501,-0.05269542,0.02122905,-0.03524830,0.0080 6772,0.00117383,-0.00399249,0.00391670,0.00186009,-0.01120606,-0.00343 040,-0.00050377,0.00176642,0.03915082,0.01060994,-0.03216625,0.0268686 0,0.02151327,-0.08422524,0.07813616,-0.00010877,-0.00313827,0.00022081 ,-0.00317713,0.00633520,-0.00668880,0.00025881,-0.00057598,0.00003979, -0.02909610,0.11377065,-0.00281013,0.01187828,-0.00218369,-0.03577984, 0.08089920,-0.16572811,-0.00276847,-0.00023428,0.00102287,-0.01120907, 0.00591130,-0.01964231,0.00177226,0.00012189,0.00066412,0.05079533,-0. 09857645,0.18586723||-0.01543428,-0.03594741,0.00705759,-0.01735960,0. 03457640,0.00657251,0.00884790,0.00095685,-0.00208984,0.00860298,-0.00 021704,-0.00208562,0.00777793,0.00102780,-0.00481347,0.00756507,-0.000 39660,-0.00464116|||@ HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 18:40:30 2018.