Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/112075/Gau-27569.inp" -scrdir="/scratch/webmo-13362/112075/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27570. 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: EM64L-G09RevD.01 24-Apr-2013 24-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- C2H3N aminoacetylene Cs ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0. C -1.35568 0.00002 -0.08903 C -2.56506 0.00003 -0.09698 H -3.62871 0.00005 -0.13886 H 0.44048 -0.83506 -0.37385 H 0.4405 0.83509 -0.37375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3586 estimate D2E/DX2 ! ! R2 R(1,5) 1.0154 estimate D2E/DX2 ! ! R3 R(1,6) 1.0154 estimate D2E/DX2 ! ! R4 R(2,3) 1.2094 estimate D2E/DX2 ! ! R5 R(3,4) 1.0645 estimate D2E/DX2 ! ! A1 A(2,1,5) 114.1254 estimate D2E/DX2 ! ! A2 A(2,1,6) 114.1254 estimate D2E/DX2 ! ! A3 A(5,1,6) 110.6481 estimate D2E/DX2 ! ! A4 L(1,2,3,5,-1) 181.3027 estimate D2E/DX2 ! ! A5 L(2,3,4,5,-1) 179.2826 estimate D2E/DX2 ! ! A6 L(1,2,3,5,-2) 173.1082 estimate D2E/DX2 ! ! A7 L(2,3,4,5,-2) 186.0088 estimate D2E/DX2 ! ! D1 D(2,1,6,5) -130.3431 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 23 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 -1.355683 0.000020 -0.089032 3 6 0 -2.565058 0.000034 -0.096984 4 1 0 -3.628707 0.000049 -0.138857 5 1 0 0.440478 -0.835061 -0.373848 6 1 0 0.440497 0.835093 -0.373754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.358603 0.000000 3 C 2.566891 1.209401 0.000000 4 H 3.631363 2.273570 1.064473 0.000000 5 H 1.015436 2.001168 3.131658 4.160636 0.000000 6 H 1.015436 2.001168 3.131658 4.160636 1.670154 6 6 H 0.000000 Stoichiometry C2H3N Framework group C1[X(C2H3N)] 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 7 0 -1.194190 -0.000005 -0.091025 2 6 0 0.161493 0.000000 -0.001993 3 6 0 1.370868 0.000000 0.005959 4 1 0 2.434517 0.000003 0.047832 5 1 0 -1.634677 -0.835061 0.282823 6 1 0 -1.634677 0.835093 0.282729 --------------------------------------------------------------------- Rotational constants (GHZ): 303.6642207 9.2819116 9.0904169 Standard basis: 6-31G(d) (6D, 7F) There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted basis functions of A symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.2368002648 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 4.52D-04 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1776245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -132.678036398 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0099 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.36322 -10.20593 -10.16321 -0.92108 -0.71548 Alpha occ. eigenvalues -- -0.55815 -0.52277 -0.48915 -0.35064 -0.26148 Alpha occ. eigenvalues -- -0.21616 Alpha virt. eigenvalues -- 0.06226 0.06507 0.10709 0.13882 0.15590 Alpha virt. eigenvalues -- 0.26792 0.42876 0.55091 0.55172 0.57304 Alpha virt. eigenvalues -- 0.64086 0.68685 0.69963 0.77362 0.82838 Alpha virt. eigenvalues -- 0.83414 0.89045 0.90083 0.93720 1.19895 Alpha virt. eigenvalues -- 1.35509 1.41730 1.43130 1.55596 1.56784 Alpha virt. eigenvalues -- 1.65891 1.88242 1.89312 1.95555 1.98956 Alpha virt. eigenvalues -- 2.16661 2.34499 2.44248 2.64665 2.79055 Alpha virt. eigenvalues -- 2.81257 3.34975 3.97113 4.22594 4.62200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.966563 0.340511 -0.124019 0.001600 0.326424 0.326424 2 C 0.340511 4.571679 0.896786 -0.016896 -0.037263 -0.037263 3 C -0.124019 0.896786 5.182300 0.354281 -0.002899 -0.002899 4 H 0.001600 -0.016896 0.354281 0.483918 -0.000037 -0.000037 5 H 0.326424 -0.037263 -0.002899 -0.000037 0.406060 -0.033001 6 H 0.326424 -0.037263 -0.002899 -0.000037 -0.033001 0.406060 Mulliken charges: 1 1 N -0.837503 2 C 0.282447 3 C -0.303550 4 H 0.177173 5 H 0.340716 6 H 0.340716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.156071 2 C 0.282447 3 C -0.126376 Electronic spatial extent (au): = 158.3345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3620 Y= 0.0001 Z= 1.3018 Tot= 1.8841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9707 YY= -16.5490 ZZ= -19.6902 XY= -0.0001 XZ= -2.1211 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0993 YY= -0.4790 ZZ= -3.6203 XY= -0.0001 XZ= -2.1211 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0041 YYY= 0.0001 ZZZ= 1.0783 XYY= -5.8706 XXY= 0.0002 XXZ= 4.1869 XZZ= -2.0159 YZZ= 0.0000 YYZ= 0.8866 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.0472 YYYY= -19.9197 ZZZZ= -20.4281 XXXY= -0.0003 XXXZ= -6.2031 YYYX= -0.0003 YYYZ= 0.0000 ZZZX= -1.8625 ZZZY= 0.0000 XXYY= -26.7595 XXZZ= -33.9508 YYZZ= -6.8021 XXYZ= -0.0004 YYXZ= -1.5391 ZZXY= 0.0001 N-N= 5.923680026475D+01 E-N=-4.267279622169D+02 KE= 1.313825707565D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000188400 0.000000000 -0.000094157 2 6 -0.000036524 -0.000000006 0.000113446 3 6 -0.000065182 0.000000004 -0.000061539 4 1 -0.000014979 0.000000000 -0.000002874 5 1 -0.000035860 0.000007998 0.000022558 6 1 -0.000035855 -0.000007996 0.000022564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188400 RMS 0.000062605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115201 RMS 0.000049182 Search for a local minimum. Step number 1 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.53231 R2 0.00000 0.45074 R3 0.00000 0.00000 0.45074 R4 0.00000 0.00000 0.00000 1.00238 R5 0.00000 0.00000 0.00000 0.00000 0.37937 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.04610 A5 0.00000 0.00000 0.00000 0.00000 0.00573 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 D1 A6 0.04610 A7 0.00000 0.00573 D1 0.00000 0.00000 0.00824 ITU= 0 Eigenvalues --- 0.00573 0.00573 0.04156 0.04610 0.04610 Eigenvalues --- 0.16000 0.16000 0.37937 0.45074 0.45074 Eigenvalues --- 0.53231 1.00238 RFO step: Lambda=-2.03495593D-07 EMin= 5.72504736D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00075575 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56739 0.00012 0.00000 0.00022 0.00022 2.56760 R2 1.91890 -0.00003 0.00000 -0.00007 -0.00007 1.91882 R3 1.91890 -0.00003 0.00000 -0.00007 -0.00007 1.91883 R4 2.28544 0.00008 0.00000 0.00008 0.00008 2.28552 R5 2.01156 0.00002 0.00000 0.00004 0.00004 2.01160 A1 1.99186 -0.00001 0.00000 -0.00006 -0.00006 1.99181 A2 1.99186 -0.00002 0.00000 -0.00009 -0.00009 1.99177 A3 1.93117 0.00004 0.00000 0.00030 0.00030 1.93147 A4 3.16433 -0.00005 0.00000 -0.00113 -0.00113 3.16320 A5 3.12907 0.00000 0.00000 -0.00045 -0.00045 3.12862 A6 3.02131 0.00006 0.00000 0.00140 0.00140 3.02271 A7 3.24647 0.00000 0.00000 0.00028 0.00028 3.24674 D1 -2.27492 0.00000 0.00000 -0.00011 -0.00011 -2.27502 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.001356 0.001800 YES RMS Displacement 0.000756 0.001200 YES Predicted change in Energy=-1.017478D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3586 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.0154 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0154 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2094 -DE/DX = 0.0001 ! ! R5 R(3,4) 1.0645 -DE/DX = 0.0 ! ! A1 A(2,1,5) 114.1254 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.1254 -DE/DX = 0.0 ! ! A3 A(5,1,6) 110.6481 -DE/DX = 0.0 ! ! A4 L(1,2,3,5,-1) 181.3027 -DE/DX = -0.0001 ! ! A5 L(2,3,4,5,-1) 179.2826 -DE/DX = 0.0 ! ! A6 L(1,2,3,5,-2) 173.1082 -DE/DX = 0.0001 ! ! A7 L(2,3,4,5,-2) 186.0088 -DE/DX = 0.0 ! ! D1 D(2,1,6,5) -130.3431 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 -1.355683 0.000020 -0.089032 3 6 0 -2.565058 0.000034 -0.096984 4 1 0 -3.628707 0.000049 -0.138857 5 1 0 0.440478 -0.835061 -0.373848 6 1 0 0.440497 0.835093 -0.373754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.358603 0.000000 3 C 2.566891 1.209401 0.000000 4 H 3.631363 2.273570 1.064473 0.000000 5 H 1.015436 2.001168 3.131658 4.160636 0.000000 6 H 1.015436 2.001168 3.131658 4.160636 1.670154 6 6 H 0.000000 Stoichiometry C2H3N Framework group C1[X(C2H3N)] 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 7 0 -1.194190 -0.000005 -0.091025 2 6 0 0.161493 0.000000 -0.001993 3 6 0 1.370868 0.000000 0.005959 4 1 0 2.434517 0.000003 0.047832 5 1 0 -1.634677 -0.835061 0.282823 6 1 0 -1.634677 0.835093 0.282729 --------------------------------------------------------------------- Rotational constants (GHZ): 303.6642207 9.2819116 9.0904169 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C2H3N1\BESSELMAN\24-Apr-201 7\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H3N aminoacetylen e Cs\\0,1\N,0.,0.,0.\C,-1.35568299,0.00002032,-0.08903197\C,-2.565058, 0.00003444,-0.09698401\H,-3.628707,0.00004881,-0.13885699\H,0.440478,- 0.8350609,-0.37384799\H,0.44049688,0.83509288,-0.37375429\\Version=EM6 4L-G09RevD.01\State=1-A\HF=-132.6780364\RMSD=3.484e-09\RMSF=6.261e-05\ Dipole=0.5358611,0.0000227,-0.5121739\Quadrupole=3.0477064,-0.3561365, -2.69157,0.00005,-1.576999,0.0001489\PG=C01 [X(C2H3N1)]\\@ SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 0 minutes 17.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 24 11:12:44 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/112075/Gau-27570.chk" ----------------------- C2H3N aminoacetylene Cs ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,0. C,0,-1.35568299,0.00002032,-0.08903197 C,0,-2.565058,0.00003444,-0.09698401 H,0,-3.628707,0.00004881,-0.13885699 H,0,0.440478,-0.8350609,-0.37384799 H,0,0.44049688,0.83509288,-0.37375429 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3586 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0154 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0154 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.2094 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0645 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 114.1254 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 114.1254 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 110.6481 calculate D2E/DX2 analytically ! ! A4 L(1,2,3,5,-1) 181.3027 calculate D2E/DX2 analytically ! ! A5 L(2,3,4,5,-1) 179.2826 calculate D2E/DX2 analytically ! ! A6 L(1,2,3,5,-2) 173.1082 calculate D2E/DX2 analytically ! ! A7 L(2,3,4,5,-2) 186.0088 calculate D2E/DX2 analytically ! ! D1 D(2,1,6,5) -130.3431 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 7 0 0.000000 0.000000 0.000000 2 6 0 -1.355683 0.000020 -0.089032 3 6 0 -2.565058 0.000034 -0.096984 4 1 0 -3.628707 0.000049 -0.138857 5 1 0 0.440478 -0.835061 -0.373848 6 1 0 0.440497 0.835093 -0.373754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.358603 0.000000 3 C 2.566891 1.209401 0.000000 4 H 3.631363 2.273570 1.064473 0.000000 5 H 1.015436 2.001168 3.131658 4.160636 0.000000 6 H 1.015436 2.001168 3.131658 4.160636 1.670154 6 6 H 0.000000 Stoichiometry C2H3N Framework group C1[X(C2H3N)] 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 7 0 -1.194190 -0.000005 -0.091025 2 6 0 0.161493 0.000000 -0.001993 3 6 0 1.370868 0.000000 0.005959 4 1 0 2.434517 0.000003 0.047832 5 1 0 -1.634677 -0.835061 0.282823 6 1 0 -1.634677 0.835093 0.282729 --------------------------------------------------------------------- Rotational constants (GHZ): 303.6642207 9.2819116 9.0904169 Standard basis: 6-31G(d) (6D, 7F) There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted basis functions of A symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.2368002648 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 4.52D-04 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 Initial guess from the checkpoint file: "/scratch/webmo-13362/112075/Gau-27570.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1776245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -132.678036398 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 51 NOA= 11 NOB= 11 NVA= 40 NVB= 40 **** Warning!!: The largest alpha MO coefficient is 0.17825698D+02 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. Keep R1 ints in memory in canonical form, NReq=1749194. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 2.10D-15 4.76D-09 XBig12= 4.95D+01 4.68D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 2.10D-15 4.76D-09 XBig12= 1.41D+01 1.22D+00. 18 vectors produced by pass 2 Test12= 2.10D-15 4.76D-09 XBig12= 2.47D-01 2.05D-01. 18 vectors produced by pass 3 Test12= 2.10D-15 4.76D-09 XBig12= 1.79D-04 3.42D-03. 18 vectors produced by pass 4 Test12= 2.10D-15 4.76D-09 XBig12= 2.35D-07 9.42D-05. 9 vectors produced by pass 5 Test12= 2.10D-15 4.76D-09 XBig12= 1.40D-10 2.66D-06. 2 vectors produced by pass 6 Test12= 2.10D-15 4.76D-09 XBig12= 7.77D-14 7.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 101 with 21 vectors. Isotropic polarizability for W= 0.000000 22.90 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.36322 -10.20593 -10.16321 -0.92108 -0.71548 Alpha occ. eigenvalues -- -0.55815 -0.52277 -0.48915 -0.35064 -0.26148 Alpha occ. eigenvalues -- -0.21616 Alpha virt. eigenvalues -- 0.06226 0.06507 0.10709 0.13882 0.15590 Alpha virt. eigenvalues -- 0.26792 0.42876 0.55091 0.55172 0.57304 Alpha virt. eigenvalues -- 0.64086 0.68685 0.69963 0.77362 0.82838 Alpha virt. eigenvalues -- 0.83414 0.89045 0.90083 0.93720 1.19895 Alpha virt. eigenvalues -- 1.35509 1.41730 1.43130 1.55596 1.56784 Alpha virt. eigenvalues -- 1.65891 1.88242 1.89312 1.95555 1.98956 Alpha virt. eigenvalues -- 2.16661 2.34499 2.44248 2.64665 2.79055 Alpha virt. eigenvalues -- 2.81257 3.34975 3.97113 4.22594 4.62200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.966563 0.340510 -0.124019 0.001600 0.326424 0.326424 2 C 0.340510 4.571678 0.896786 -0.016896 -0.037263 -0.037263 3 C -0.124019 0.896786 5.182300 0.354281 -0.002899 -0.002899 4 H 0.001600 -0.016896 0.354281 0.483918 -0.000037 -0.000037 5 H 0.326424 -0.037263 -0.002899 -0.000037 0.406060 -0.033001 6 H 0.326424 -0.037263 -0.002899 -0.000037 -0.033001 0.406060 Mulliken charges: 1 1 N -0.837503 2 C 0.282447 3 C -0.303550 4 H 0.177173 5 H 0.340716 6 H 0.340716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.156071 2 C 0.282447 3 C -0.126377 APT charges: 1 1 N -0.513574 2 C 0.342012 3 C -0.416872 4 H 0.201853 5 H 0.193290 6 H 0.193290 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.126993 2 C 0.342012 3 C -0.215019 Electronic spatial extent (au): = 158.3345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3620 Y= 0.0001 Z= 1.3018 Tot= 1.8841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9707 YY= -16.5490 ZZ= -19.6902 XY= -0.0001 XZ= -2.1211 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0993 YY= -0.4790 ZZ= -3.6203 XY= -0.0001 XZ= -2.1211 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0041 YYY= 0.0001 ZZZ= 1.0783 XYY= -5.8706 XXY= 0.0002 XXZ= 4.1869 XZZ= -2.0159 YZZ= 0.0000 YYZ= 0.8866 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.0472 YYYY= -19.9197 ZZZZ= -20.4281 XXXY= -0.0003 XXXZ= -6.2031 YYYX= -0.0003 YYYZ= 0.0000 ZZZX= -1.8625 ZZZY= 0.0000 XXYY= -26.7595 XXZZ= -33.9508 YYZZ= -6.8021 XXYZ= -0.0004 YYXZ= -1.5391 ZZXY= 0.0001 N-N= 5.923680026475D+01 E-N=-4.267279630336D+02 KE= 1.313825711647D+02 Exact polarizability: 42.547 0.000 14.721 -0.445 0.000 11.434 Approx polarizability: 72.428 0.000 18.907 0.199 0.000 14.451 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 --- -26.7114 -11.6036 -10.7718 0.0005 0.0010 0.0014 Low frequencies --- 323.3811 352.6972 483.7913 Diagonal vibrational polarizability: 10.0378721 2.9406556 22.7230358 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 -- 323.3811 352.6969 483.7913 Red. masses -- 2.1725 3.9072 1.5934 Frc consts -- 0.1339 0.2864 0.2197 IR Inten -- 34.9881 3.6385 69.6779 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.00 0.04 0.00 -0.11 0.00 0.02 0.00 -0.06 2 6 0.00 0.00 -0.22 0.00 0.44 0.00 0.00 0.00 0.22 3 6 0.00 0.00 0.23 0.00 -0.23 0.00 0.00 0.00 -0.02 4 1 0.04 0.00 -0.92 0.00 -0.34 0.00 0.03 0.00 -0.86 5 1 0.07 0.00 0.15 0.45 -0.33 0.05 -0.14 -0.01 -0.29 6 1 0.07 0.00 0.15 -0.45 -0.33 -0.05 -0.14 0.01 -0.29 4 5 6 A A A Frequencies -- 651.3525 669.4578 1088.0719 Red. masses -- 1.1797 1.4527 4.8235 Frc consts -- 0.2949 0.3836 3.3646 IR Inten -- 33.2869 243.6008 11.3533 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.02 0.00 0.07 0.00 0.15 0.41 0.00 -0.01 2 6 0.00 -0.02 0.00 -0.02 0.00 -0.09 -0.18 0.00 0.01 3 6 0.00 0.12 0.00 -0.01 0.00 0.01 -0.35 0.00 0.00 4 1 0.00 -0.99 0.00 -0.02 0.00 0.11 -0.39 0.00 -0.04 5 1 0.04 -0.03 0.02 -0.29 -0.12 -0.62 0.50 0.00 0.10 6 1 -0.04 -0.03 -0.02 -0.29 0.12 -0.62 0.50 0.00 0.10 7 8 9 A A A Frequencies -- 1219.9399 1673.4617 2264.8321 Red. masses -- 1.2613 1.1025 6.1916 Frc consts -- 1.1059 1.8192 18.7121 IR Inten -- 0.1186 26.8787 79.9372 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.10 0.00 0.08 0.00 -0.02 -0.10 0.00 0.01 2 6 0.00 0.10 0.00 0.00 0.00 -0.02 0.56 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.38 0.00 0.00 4 1 0.00 -0.07 0.00 -0.01 0.00 0.01 -0.71 0.00 -0.01 5 1 -0.66 0.18 -0.14 -0.53 0.40 0.22 -0.09 -0.01 -0.05 6 1 0.66 0.18 0.14 -0.53 -0.40 0.22 -0.09 0.01 -0.05 10 11 12 A A A Frequencies -- 3504.7424 3512.8237 3594.5407 Red. masses -- 1.0984 1.0986 1.0977 Frc consts -- 7.9489 7.9871 8.3561 IR Inten -- 61.9011 21.5355 19.1811 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.00 -0.02 0.03 0.00 -0.02 0.00 0.08 0.00 2 6 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 3 6 0.08 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 4 1 -0.70 0.00 -0.03 0.67 0.00 0.03 0.00 0.00 0.00 5 1 -0.21 -0.42 0.17 -0.22 -0.44 0.17 -0.31 -0.58 0.26 6 1 -0.21 0.42 0.17 -0.22 0.44 0.17 0.31 -0.58 -0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 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 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: 41.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5.94321 194.43637 198.53228 X 0.99989 0.00000 -0.01510 Y 0.00000 1.00000 0.00006 Z 0.01510 -0.00006 0.99989 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.57357 0.44546 0.43627 Rotational constants (GHZ): 303.66422 9.28191 9.09042 Zero-point vibrational energy 115673.5 (Joules/Mol) 27.64662 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 465.27 507.45 696.07 937.15 963.20 (Kelvin) 1565.49 1755.22 2407.74 3258.58 5042.54 5054.16 5171.74 Zero-point correction= 0.044058 (Hartree/Particle) Thermal correction to Energy= 0.048180 Thermal correction to Enthalpy= 0.049124 Thermal correction to Gibbs Free Energy= 0.020094 Sum of electronic and zero-point Energies= -132.633979 Sum of electronic and thermal Energies= -132.629856 Sum of electronic and thermal Enthalpies= -132.628912 Sum of electronic and thermal Free Energies= -132.657943 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 30.234 12.787 61.100 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.062 Rotational 0.889 2.981 20.067 Vibrational 28.456 6.826 3.970 Vibration 1 0.708 1.629 1.293 Vibration 2 0.729 1.570 1.154 Vibration 3 0.840 1.286 0.700 Q Log10(Q) Ln(Q) Total Bot 0.572099D-09 -9.242529 -21.281710 Total V=0 0.105332D+12 11.022560 25.380382 Vib (Bot) 0.102154D-19 -19.990743 -46.030387 Vib (Bot) 1 0.580124D+00 -0.236479 -0.544513 Vib (Bot) 2 0.522193D+00 -0.282169 -0.649718 Vib (Bot) 3 0.344574D+00 -0.462717 -1.065446 Vib (V=0) 0.188081D+01 0.274346 0.631704 Vib (V=0) 1 0.126586D+01 0.102386 0.235753 Vib (V=0) 2 0.122297D+01 0.087416 0.201282 Vib (V=0) 3 0.110723D+01 0.044239 0.101864 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.103289D+08 7.014053 16.150453 Rotational 0.542202D+04 3.734161 8.598224 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000188394 0.000000000 -0.000094158 2 6 -0.000036547 -0.000000006 0.000113447 3 6 -0.000065158 0.000000004 -0.000061540 4 1 -0.000014982 0.000000000 -0.000002874 5 1 -0.000035856 0.000007997 0.000022559 6 1 -0.000035851 -0.000007995 0.000022565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188394 RMS 0.000062604 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115203 RMS 0.000049179 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. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.49165 R2 0.01008 0.45036 R3 0.01021 0.00039 0.45040 R4 0.02991 -0.00442 -0.00429 1.10162 R5 -0.00220 0.00008 0.00008 -0.00397 0.42147 A1 0.01481 0.00234 -0.00854 0.00064 0.00001 A2 0.03345 -0.00368 0.01072 -0.00235 0.00020 A3 -0.01574 0.01487 0.01615 -0.00428 0.00016 A4 -0.00310 -0.00191 -0.00013 -0.00170 0.00011 A5 -0.00143 -0.00114 0.00046 0.00166 0.00006 A6 0.00416 0.00033 0.00146 0.00234 -0.00013 A7 0.00093 0.00006 0.00039 -0.00110 -0.00004 D1 -0.03575 -0.01356 -0.01206 0.00505 -0.00033 A1 A2 A3 A4 A5 A1 0.07521 A2 -0.05555 0.12639 A3 -0.05034 -0.03124 0.11060 A4 -0.01132 0.01355 0.00560 0.09438 A5 -0.00417 0.00491 0.00144 0.03350 0.05032 A6 0.00040 0.00213 -0.00347 -0.00489 -0.00050 A7 -0.00021 0.00067 -0.00052 0.00022 0.00369 D1 -0.01117 -0.00432 -0.00248 -0.00106 0.00025 A6 A7 D1 A6 0.02422 A7 0.00492 0.00259 D1 0.00072 0.00018 0.02169 ITU= 0 Eigenvalues --- 0.00122 0.02254 0.02458 0.03332 0.10570 Eigenvalues --- 0.14075 0.16716 0.42139 0.44846 0.45058 Eigenvalues --- 0.50200 1.10320 Angle between quadratic step and forces= 78.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00076162 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56739 0.00012 0.00000 0.00024 0.00024 2.56762 R2 1.91890 -0.00003 0.00000 -0.00010 -0.00010 1.91880 R3 1.91890 -0.00003 0.00000 -0.00010 -0.00010 1.91880 R4 2.28544 0.00008 0.00000 0.00005 0.00005 2.28548 R5 2.01156 0.00002 0.00000 0.00004 0.00004 2.01160 A1 1.99186 -0.00001 0.00000 -0.00014 -0.00014 1.99172 A2 1.99186 -0.00002 0.00000 -0.00014 -0.00014 1.99172 A3 1.93117 0.00004 0.00000 0.00048 0.00048 1.93165 A4 3.16433 -0.00005 0.00000 -0.00073 -0.00073 3.16360 A5 3.12907 0.00000 0.00000 0.00116 0.00116 3.13024 A6 3.02131 0.00006 0.00000 0.00451 0.00451 3.02581 A7 3.24647 0.00000 0.00000 -0.00944 -0.00944 3.23703 D1 -2.27492 0.00000 0.00000 -0.00011 -0.00011 -2.27503 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 39.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 24 11:12:47 2017.