Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324317/Gau-2186.inp" -scrdir="/scratch/webmo-13362/324317/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2187. 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 27-Jan-2019 ****************************************** -------------------------------------------- #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; -------- Acrolein -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 1 B2 2 A1 C 3 B3 1 A2 2 D1 0 H 4 B4 3 A3 1 D2 0 H 4 B5 3 A4 1 D3 0 H 3 B6 1 A5 2 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.21323 B2 1.46264 B3 1.33454 B4 1.08004 B5 1.08 B6 1.08004 B7 1.07994 A1 119.99868 A2 119.99927 A3 120.00218 A4 120.00114 A5 119.99855 A6 120.00318 D1 180. D2 0. D3 -180. D4 0. D5 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2132 estimate D2E/DX2 ! ! R2 R(1,3) 1.4626 estimate D2E/DX2 ! ! R3 R(1,8) 1.0799 estimate D2E/DX2 ! ! R4 R(3,4) 1.3345 estimate D2E/DX2 ! ! R5 R(3,7) 1.08 estimate D2E/DX2 ! ! R6 R(4,5) 1.08 estimate D2E/DX2 ! ! R7 R(4,6) 1.08 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.9987 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0032 estimate D2E/DX2 ! ! A3 A(3,1,8) 119.9981 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.9993 estimate D2E/DX2 ! ! A5 A(1,3,7) 119.9985 estimate D2E/DX2 ! ! A6 A(4,3,7) 120.0022 estimate D2E/DX2 ! ! A7 A(3,4,5) 120.0022 estimate D2E/DX2 ! ! A8 A(3,4,6) 120.0011 estimate D2E/DX2 ! ! A9 A(5,4,6) 119.9967 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,3,7) 0.0 estimate D2E/DX2 ! ! D3 D(8,1,3,4) 0.0 estimate D2E/DX2 ! ! D4 D(8,1,3,7) 180.0 estimate D2E/DX2 ! ! D5 D(1,3,4,5) 0.0 estimate D2E/DX2 ! ! D6 D(1,3,4,6) 180.0 estimate D2E/DX2 ! ! D7 D(7,3,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(7,3,4,6) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 34 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.213234 3 6 0 1.266703 0.000000 -0.731293 4 6 0 1.266717 0.000000 -2.065832 5 1 0 0.331399 0.000000 -2.605899 6 1 0 2.202019 0.000000 -2.605841 7 1 0 2.202021 0.000000 -0.191226 8 1 0 -0.935228 0.000000 -0.540023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.213234 0.000000 3 C 1.462644 2.320716 0.000000 4 C 2.423270 3.515231 1.334540 0.000000 5 H 2.626887 3.833484 2.094980 1.080042 0.000000 6 H 3.411641 4.408426 2.094934 1.080000 1.870620 7 H 2.210309 2.611782 1.080042 2.094980 3.054483 8 H 1.079942 1.987099 2.210222 2.678928 2.423259 6 7 8 6 H 0.000000 7 H 2.414615 0.000000 8 H 3.756317 3.156579 0.000000 Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123738 -0.757749 0.000000 2 8 0 -1.221994 -1.273278 0.000000 3 6 0 0.000000 0.699651 0.000000 4 6 0 1.208060 1.266739 0.000000 5 1 0 2.094381 0.649547 0.000000 6 1 0 1.299462 2.342864 0.000000 7 1 0 -0.886321 1.316843 0.000000 8 1 0 0.762505 -1.374877 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 46.6913386 4.7911709 4.3452851 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 52 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.7899170318 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 68 RedAO= T EigKep= 5.18D-03 NBF= 52 16 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 52 16 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=4285432. 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) = -191.908913503 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0086 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14236 -10.27223 -10.21585 -10.20621 -1.04185 Alpha occ. eigenvalues -- -0.80429 -0.64673 -0.58107 -0.48832 -0.47034 Alpha occ. eigenvalues -- -0.41368 -0.39816 -0.39775 -0.29082 -0.25436 Alpha virt. eigenvalues -- -0.06128 0.05821 0.10661 0.11359 0.15677 Alpha virt. eigenvalues -- 0.19122 0.26731 0.31742 0.35159 0.50471 Alpha virt. eigenvalues -- 0.52299 0.55309 0.58301 0.61249 0.63290 Alpha virt. eigenvalues -- 0.66880 0.68283 0.81737 0.82952 0.85928 Alpha virt. eigenvalues -- 0.87164 0.90349 0.95037 0.98582 1.05681 Alpha virt. eigenvalues -- 1.09456 1.15780 1.27025 1.32654 1.43554 Alpha virt. eigenvalues -- 1.54602 1.54729 1.65373 1.76934 1.80904 Alpha virt. eigenvalues -- 1.84269 1.90333 1.99912 2.07154 2.15232 Alpha virt. eigenvalues -- 2.18338 2.31907 2.41066 2.41786 2.58482 Alpha virt. eigenvalues -- 2.61490 2.84103 2.93705 3.03304 3.83532 Alpha virt. eigenvalues -- 4.06973 4.14700 4.37468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.571532 0.531859 0.364458 -0.008002 -0.008924 0.003072 2 O 0.531859 7.990475 -0.068725 0.005506 0.000139 -0.000105 3 C 0.364458 -0.068725 5.114059 0.513455 -0.045573 -0.018767 4 C -0.008002 0.005506 0.513455 5.103660 0.375007 0.362354 5 H -0.008924 0.000139 -0.045573 0.375007 0.541544 -0.036245 6 H 0.003072 -0.000105 -0.018767 0.362354 -0.036245 0.531909 7 H -0.030129 0.000117 0.365408 -0.047676 0.005339 -0.006224 8 H 0.349129 -0.053825 -0.117902 0.011793 0.008224 -0.000235 7 8 1 C -0.030129 0.349129 2 O 0.000117 -0.053825 3 C 0.365408 -0.117902 4 C -0.047676 0.011793 5 H 0.005339 0.008224 6 H -0.006224 -0.000235 7 H 0.547972 0.004504 8 H 0.004504 0.682784 Mulliken charges: 1 1 C 0.227006 2 O -0.405441 3 C -0.106415 4 C -0.316097 5 H 0.160488 6 H 0.164241 7 H 0.160689 8 H 0.115528 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.342534 2 O -0.405441 3 C 0.054274 4 C 0.008633 Electronic spatial extent (au): = 291.7632 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4308 Y= 1.8822 Z= 0.0000 Tot= 3.0743 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3630 YY= -23.2141 ZZ= -24.2328 XY= -2.8559 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4263 YY= 0.7225 ZZ= -0.2962 XY= -2.8559 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0982 YYY= 4.1750 ZZZ= 0.0000 XYY= 4.0676 XXY= 3.6937 XXZ= 0.0000 XZZ= -2.7048 YZZ= -3.3195 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -145.6727 YYYY= -186.9568 ZZZZ= -22.5174 XXXY= -58.4678 XXXZ= 0.0000 YYYX= -56.3670 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.6936 XXZZ= -29.0670 YYZZ= -37.7651 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -18.8039 N-N= 1.037899170318D+02 E-N=-6.551170055614D+02 KE= 1.902729481350D+02 Symmetry A' KE= 1.844975641209D+02 Symmetry A" KE= 5.775384014097D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.023950458 0.000000000 0.021365181 2 8 -0.008092433 0.000000000 0.014605717 3 6 -0.004666886 0.000000000 -0.017634733 4 6 0.003841098 0.000000000 0.003412658 5 1 -0.002252058 0.000000000 -0.006793761 6 1 0.000555714 0.000000000 -0.007231370 7 1 -0.000025177 0.000000000 0.008353372 8 1 -0.013310715 0.000000000 -0.016077065 ------------------------------------------------------------------- Cartesian Forces: Max 0.023950458 RMS 0.009741083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019568191 RMS 0.008304266 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01260 0.01260 0.02107 0.02955 0.02955 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.35989 0.35989 0.35994 0.36001 Eigenvalues --- 0.36635 0.58446 0.98445 RFO step: Lambda=-5.91524163D-03 EMin= 1.26010219D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03974778 RMS(Int)= 0.00091982 Iteration 2 RMS(Cart)= 0.00118835 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.17D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29268 0.01460 0.00000 0.01475 0.01475 2.30743 R2 2.76400 0.00774 0.00000 0.02080 0.02080 2.78479 R3 2.04080 0.01957 0.00000 0.05348 0.05348 2.09427 R4 2.52191 0.01061 0.00000 0.01797 0.01797 2.53989 R5 2.04098 0.00416 0.00000 0.01136 0.01136 2.05234 R6 2.04098 0.00535 0.00000 0.01461 0.01461 2.05560 R7 2.04090 0.00410 0.00000 0.01120 0.01120 2.05210 A1 2.09437 0.01732 0.00000 0.07666 0.07666 2.17103 A2 2.09445 -0.00124 0.00000 0.00637 0.00637 2.10082 A3 2.09436 -0.01608 0.00000 -0.08303 -0.08303 2.01133 A4 2.09438 0.00689 0.00000 0.03048 0.03048 2.12486 A5 2.09437 -0.01084 0.00000 -0.05983 -0.05983 2.03454 A6 2.09443 0.00395 0.00000 0.02935 0.02935 2.12378 A7 2.09443 0.00241 0.00000 0.01450 0.01450 2.10894 A8 2.09441 0.00490 0.00000 0.02954 0.02954 2.12395 A9 2.09434 -0.00731 0.00000 -0.04404 -0.04404 2.05030 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.019568 0.000450 NO RMS Force 0.008304 0.000300 NO Maximum Displacement 0.089950 0.001800 NO RMS Displacement 0.039793 0.001200 NO Predicted change in Energy=-3.033054D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018147 0.000000 0.041055 2 8 0 -0.037286 0.000000 1.260834 3 6 0 1.270742 0.000000 -0.735250 4 6 0 1.269727 0.000000 -2.079300 5 1 0 0.335274 0.000000 -2.636123 6 1 0 2.193280 0.000000 -2.650517 7 1 0 2.195361 0.000000 -0.165522 8 1 0 -0.911613 0.000000 -0.562056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.221038 0.000000 3 C 1.473649 2.386480 0.000000 4 C 2.462186 3.586750 1.344050 0.000000 5 H 2.695895 3.914725 2.118588 1.087775 0.000000 6 H 3.460601 4.502676 2.125870 1.085927 1.858062 7 H 2.186992 2.649378 1.086053 2.125875 3.092538 8 H 1.108240 2.021725 2.189216 2.657118 2.420017 6 7 8 6 H 0.000000 7 H 2.484995 0.000000 8 H 3.741929 3.132176 0.000000 Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142685 -0.751141 0.000000 2 8 0 -1.212333 -1.340026 0.000000 3 6 0 0.000000 0.715585 0.000000 4 6 0 1.206071 1.308766 0.000000 5 1 0 2.118588 0.716679 0.000000 6 1 0 1.310232 2.389686 0.000000 7 1 0 -0.919747 1.293146 0.000000 8 1 0 0.809278 -1.318558 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 48.2571553 4.5924856 4.1934115 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 52 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.5865471962 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 68 RedAO= T EigKep= 5.79D-03 NBF= 52 16 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 52 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/324317/Gau-2187.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.000000 0.000000 -0.009667 Ang= -1.11 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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 symmetry-blocked form, NReq=4285432. 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) = -191.911820837 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000172568 0.000000000 0.009034279 2 8 0.001893204 0.000000000 -0.007557579 3 6 0.000417977 0.000000000 -0.006114242 4 6 -0.000603269 0.000000000 0.008193984 5 1 0.000193896 0.000000000 -0.001091230 6 1 -0.000832741 0.000000000 -0.000889328 7 1 0.000613372 0.000000000 0.001143894 8 1 -0.001509872 0.000000000 -0.002719778 ------------------------------------------------------------------- Cartesian Forces: Max 0.009034279 RMS 0.003300805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007636244 RMS 0.002270932 Search for a local minimum. Step number 2 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.91D-03 DEPred=-3.03D-03 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 5.0454D-01 4.7910D-01 Trust test= 9.59D-01 RLast= 1.60D-01 DXMaxT set to 4.79D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01260 0.01260 0.02150 0.02955 0.02955 Eigenvalues --- 0.14411 0.16000 0.16000 0.16037 0.21864 Eigenvalues --- 0.23890 0.34169 0.35990 0.35992 0.36040 Eigenvalues --- 0.36861 0.61303 1.03752 RFO step: Lambda=-2.43583961D-04 EMin= 1.26010219D-02 Quartic linear search produced a step of -0.00366. Iteration 1 RMS(Cart)= 0.00965545 RMS(Int)= 0.00004706 Iteration 2 RMS(Cart)= 0.00004955 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.33D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30743 -0.00764 -0.00005 -0.00708 -0.00713 2.30029 R2 2.78479 -0.00083 -0.00008 -0.00135 -0.00143 2.78337 R3 2.09427 0.00275 -0.00020 0.00994 0.00975 2.10402 R4 2.53989 -0.00621 -0.00007 -0.00980 -0.00986 2.53002 R5 2.05234 0.00112 -0.00004 0.00360 0.00356 2.05590 R6 2.05560 0.00039 -0.00005 0.00172 0.00167 2.05727 R7 2.05210 -0.00024 -0.00004 -0.00017 -0.00021 2.05189 A1 2.17103 -0.00136 -0.00028 -0.00279 -0.00307 2.16796 A2 2.10082 0.00221 -0.00002 0.01286 0.01284 2.11366 A3 2.01133 -0.00085 0.00030 -0.01007 -0.00977 2.00156 A4 2.12486 -0.00187 -0.00011 -0.00712 -0.00723 2.11763 A5 2.03454 0.00026 0.00022 -0.00256 -0.00234 2.03220 A6 2.12378 0.00160 -0.00011 0.00968 0.00957 2.13335 A7 2.10894 0.00061 -0.00005 0.00440 0.00435 2.11328 A8 2.12395 0.00092 -0.00011 0.00702 0.00691 2.13086 A9 2.05030 -0.00153 0.00016 -0.01142 -0.01126 2.03904 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007636 0.000450 NO RMS Force 0.002271 0.000300 NO Maximum Displacement 0.029324 0.001800 NO RMS Displacement 0.009673 0.001200 NO Predicted change in Energy=-1.220042D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020308 0.000000 0.039774 2 8 0 -0.034281 0.000000 1.255812 3 6 0 1.274210 0.000000 -0.732977 4 6 0 1.266890 0.000000 -2.071787 5 1 0 0.331475 0.000000 -2.628721 6 1 0 2.183645 0.000000 -2.653639 7 1 0 2.197650 0.000000 -0.157768 8 1 0 -0.906265 0.000000 -0.577574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.217263 0.000000 3 C 1.472893 2.380637 0.000000 4 C 2.452072 3.572949 1.338830 0.000000 5 H 2.686576 3.901715 2.117214 1.088658 0.000000 6 H 3.454635 4.494776 2.125092 1.085814 1.852338 7 H 2.186285 2.641918 1.087938 2.128329 3.096485 8 H 1.113398 2.030187 2.186006 2.637286 2.395664 6 7 8 6 H 0.000000 7 H 2.495911 0.000000 8 H 3.722579 3.132176 0.000000 Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144720 -0.749007 0.000000 2 8 0 -1.213698 -1.331257 0.000000 3 6 0 0.000000 0.716759 0.000000 4 6 0 1.206464 1.297199 0.000000 5 1 0 2.117153 0.700690 0.000000 6 1 0 1.327440 2.376253 0.000000 7 1 0 -0.921863 1.294492 0.000000 8 1 0 0.816389 -1.311080 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 48.0569818 4.6250818 4.2190350 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 52 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.7987290853 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 68 RedAO= T EigKep= 5.70D-03 NBF= 52 16 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 52 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/324317/Gau-2187.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001976 Ang= 0.23 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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 symmetry-blocked form, NReq=4285432. 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) = -191.911962534 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000897241 0.000000000 0.002954853 2 8 0.000102799 0.000000000 -0.002595100 3 6 0.001180902 0.000000000 -0.000898932 4 6 -0.000028889 0.000000000 0.001274068 5 1 0.000173063 0.000000000 -0.000167363 6 1 -0.000237013 0.000000000 -0.000429463 7 1 -0.000185698 0.000000000 -0.000066341 8 1 -0.000107923 0.000000000 -0.000071722 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954853 RMS 0.000923360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002597416 RMS 0.000611113 Search for a local minimum. Step number 3 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.42D-04 DEPred=-1.22D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-02 DXNew= 8.0575D-01 8.8650D-02 Trust test= 1.16D+00 RLast= 2.95D-02 DXMaxT set to 4.79D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01260 0.01260 0.02156 0.02955 0.02955 Eigenvalues --- 0.13010 0.16000 0.16032 0.16414 0.21578 Eigenvalues --- 0.23741 0.33749 0.35991 0.36009 0.36038 Eigenvalues --- 0.38651 0.61123 0.93493 RFO step: Lambda=-1.20486743D-05 EMin= 1.26010219D-02 Quartic linear search produced a step of 0.18834. Iteration 1 RMS(Cart)= 0.00296468 RMS(Int)= 0.00000740 Iteration 2 RMS(Cart)= 0.00000751 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.63D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30029 -0.00260 -0.00134 -0.00199 -0.00334 2.29696 R2 2.78337 0.00092 -0.00027 0.00338 0.00311 2.78647 R3 2.10402 0.00013 0.00184 -0.00046 0.00138 2.10540 R4 2.53002 -0.00068 -0.00186 0.00018 -0.00168 2.52834 R5 2.05590 -0.00019 0.00067 -0.00103 -0.00036 2.05554 R6 2.05727 -0.00006 0.00031 -0.00031 0.00000 2.05727 R7 2.05189 0.00003 -0.00004 0.00023 0.00019 2.05208 A1 2.16796 0.00002 -0.00058 0.00127 0.00069 2.16865 A2 2.11366 -0.00001 0.00242 -0.00184 0.00058 2.11424 A3 2.00156 -0.00001 -0.00184 0.00057 -0.00127 2.00029 A4 2.11763 -0.00048 -0.00136 -0.00128 -0.00264 2.11499 A5 2.03220 0.00020 -0.00044 0.00075 0.00031 2.03252 A6 2.13335 0.00028 0.00180 0.00052 0.00232 2.13567 A7 2.11328 -0.00001 0.00082 -0.00060 0.00022 2.11350 A8 2.13086 0.00051 0.00130 0.00306 0.00436 2.13522 A9 2.03904 -0.00049 -0.00212 -0.00246 -0.00458 2.03446 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002597 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.006744 0.001800 NO RMS Displacement 0.002966 0.001200 NO Predicted change in Energy=-9.751643D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020331 0.000000 0.040054 2 8 0 -0.036457 0.000000 1.254223 3 6 0 1.276549 0.000000 -0.732072 4 6 0 1.267291 0.000000 -2.069982 5 1 0 0.331188 0.000000 -2.625763 6 1 0 2.180735 0.000000 -2.657208 7 1 0 2.199325 0.000000 -0.156160 8 1 0 -0.905330 0.000000 -0.579972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215497 0.000000 3 C 1.474538 2.381040 0.000000 4 C 2.450951 3.570728 1.337942 0.000000 5 H 2.683880 3.897365 2.116548 1.088660 0.000000 6 H 3.455802 4.496135 2.126899 1.085917 1.849814 7 H 2.187810 2.643464 1.087745 2.128709 3.096590 8 H 1.114128 2.029585 2.187175 2.634466 2.390447 6 7 8 6 H 0.000000 7 H 2.501117 0.000000 8 H 3.720041 3.133449 0.000000 Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146706 -0.748657 0.000000 2 8 0 -1.214455 -1.329472 0.000000 3 6 0 0.000000 0.718565 0.000000 4 6 0 1.207906 1.293936 0.000000 5 1 0 2.116406 0.694095 0.000000 6 1 0 1.337783 2.372058 0.000000 7 1 0 -0.920799 1.297631 0.000000 8 1 0 0.815047 -1.311073 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 47.9973387 4.6288368 4.2216985 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 52 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.8289871610 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 68 RedAO= T EigKep= 5.69D-03 NBF= 52 16 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 52 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/324317/Gau-2187.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000867 Ang= 0.10 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=4285432. 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) = -191.911973191 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000436770 0.000000000 0.000126741 2 8 0.000010585 0.000000000 -0.000096366 3 6 0.000357398 0.000000000 0.000086245 4 6 0.000011059 0.000000000 -0.000076829 5 1 -0.000015989 0.000000000 0.000003740 6 1 -0.000024059 0.000000000 -0.000041474 7 1 -0.000057149 0.000000000 -0.000064871 8 1 0.000154925 0.000000000 0.000062816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436770 RMS 0.000128358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280250 RMS 0.000085942 Search for a local minimum. Step number 4 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.07D-05 DEPred=-9.75D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 8.98D-03 DXNew= 8.0575D-01 2.6932D-02 Trust test= 1.09D+00 RLast= 8.98D-03 DXMaxT set to 4.79D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01260 0.01260 0.02157 0.02955 0.02955 Eigenvalues --- 0.12330 0.16005 0.16031 0.16366 0.20980 Eigenvalues --- 0.23675 0.34129 0.35985 0.36020 0.36063 Eigenvalues --- 0.37173 0.63296 0.94441 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.25327912D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10354 -0.10354 Iteration 1 RMS(Cart)= 0.00074873 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.58D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29696 -0.00010 -0.00035 0.00011 -0.00024 2.29672 R2 2.78647 0.00028 0.00032 0.00057 0.00089 2.78736 R3 2.10540 -0.00016 0.00014 -0.00051 -0.00037 2.10503 R4 2.52834 0.00011 -0.00017 0.00027 0.00009 2.52844 R5 2.05554 -0.00008 -0.00004 -0.00019 -0.00022 2.05532 R6 2.05727 0.00001 0.00000 0.00005 0.00005 2.05732 R7 2.05208 0.00000 0.00002 -0.00001 0.00001 2.05210 A1 2.16865 0.00002 0.00007 0.00001 0.00008 2.16873 A2 2.11424 0.00003 0.00006 0.00027 0.00033 2.11457 A3 2.00029 -0.00004 -0.00013 -0.00029 -0.00042 1.99988 A4 2.11499 -0.00014 -0.00027 -0.00054 -0.00081 2.11418 A5 2.03252 0.00010 0.00003 0.00046 0.00049 2.03301 A6 2.13567 0.00005 0.00024 0.00008 0.00032 2.13599 A7 2.11350 -0.00005 0.00002 -0.00030 -0.00028 2.11323 A8 2.13522 0.00007 0.00045 0.00020 0.00065 2.13587 A9 2.03446 -0.00002 -0.00047 0.00010 -0.00037 2.03409 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.001606 0.001800 YES RMS Displacement 0.000749 0.001200 YES Predicted change in Energy=-3.188818D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2155 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.4745 -DE/DX = 0.0003 ! ! R3 R(1,8) 1.1141 -DE/DX = -0.0002 ! ! R4 R(3,4) 1.3379 -DE/DX = 0.0001 ! ! R5 R(3,7) 1.0877 -DE/DX = -0.0001 ! ! R6 R(4,5) 1.0887 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.2545 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.1371 -DE/DX = 0.0 ! ! A3 A(3,1,8) 114.6084 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.1802 -DE/DX = -0.0001 ! ! A5 A(1,3,7) 116.4547 -DE/DX = 0.0001 ! ! A6 A(4,3,7) 122.3651 -DE/DX = 0.0 ! ! A7 A(3,4,5) 121.0948 -DE/DX = 0.0 ! ! A8 A(3,4,6) 122.3393 -DE/DX = 0.0001 ! ! A9 A(5,4,6) 116.5659 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 0.0 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) 0.0 -DE/DX = 0.0 ! ! D4 D(8,1,3,7) 180.0 -DE/DX = 0.0 ! ! D5 D(1,3,4,5) 0.0 -DE/DX = 0.0 ! ! D6 D(1,3,4,6) 180.0 -DE/DX = 0.0 ! ! D7 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D8 D(7,3,4,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020331 0.000000 0.040054 2 8 0 -0.036457 0.000000 1.254223 3 6 0 1.276549 0.000000 -0.732072 4 6 0 1.267291 0.000000 -2.069982 5 1 0 0.331188 0.000000 -2.625763 6 1 0 2.180735 0.000000 -2.657208 7 1 0 2.199325 0.000000 -0.156160 8 1 0 -0.905330 0.000000 -0.579972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215497 0.000000 3 C 1.474538 2.381040 0.000000 4 C 2.450951 3.570728 1.337942 0.000000 5 H 2.683880 3.897365 2.116548 1.088660 0.000000 6 H 3.455802 4.496135 2.126899 1.085917 1.849814 7 H 2.187810 2.643464 1.087745 2.128709 3.096590 8 H 1.114128 2.029585 2.187175 2.634466 2.390447 6 7 8 6 H 0.000000 7 H 2.501117 0.000000 8 H 3.720041 3.133449 0.000000 Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146706 -0.748657 0.000000 2 8 0 -1.214455 -1.329472 0.000000 3 6 0 0.000000 0.718565 0.000000 4 6 0 1.207906 1.293936 0.000000 5 1 0 2.116406 0.694095 0.000000 6 1 0 1.337783 2.372058 0.000000 7 1 0 -0.920799 1.297631 0.000000 8 1 0 0.815047 -1.311073 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 47.9973387 4.6288368 4.2216985 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14800 -10.27785 -10.22167 -10.21121 -1.04234 Alpha occ. eigenvalues -- -0.80384 -0.64962 -0.57493 -0.47825 -0.47585 Alpha occ. eigenvalues -- -0.41904 -0.39769 -0.39552 -0.29346 -0.25712 Alpha virt. eigenvalues -- -0.06509 0.05787 0.10615 0.11069 0.15246 Alpha virt. eigenvalues -- 0.18591 0.26334 0.31100 0.35314 0.50367 Alpha virt. eigenvalues -- 0.51136 0.55740 0.58216 0.61529 0.63343 Alpha virt. eigenvalues -- 0.66059 0.68085 0.80472 0.82026 0.85179 Alpha virt. eigenvalues -- 0.86484 0.90657 0.94580 0.98521 1.05240 Alpha virt. eigenvalues -- 1.08664 1.14628 1.27293 1.32695 1.43489 Alpha virt. eigenvalues -- 1.54385 1.55657 1.65185 1.75598 1.78801 Alpha virt. eigenvalues -- 1.84257 1.89747 1.98662 2.04274 2.12953 Alpha virt. eigenvalues -- 2.15844 2.29482 2.40813 2.41555 2.58887 Alpha virt. eigenvalues -- 2.61179 2.86413 2.92761 3.00271 3.85112 Alpha virt. eigenvalues -- 4.05670 4.15018 4.37709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.577412 0.538919 0.352242 -0.006915 -0.008278 0.002728 2 O 0.538919 7.973608 -0.061506 0.004335 0.000084 -0.000073 3 C 0.352242 -0.061506 5.105556 0.534510 -0.042485 -0.018248 4 C -0.006915 0.004335 0.534510 5.088938 0.370848 0.363630 5 H -0.008278 0.000084 -0.042485 0.370848 0.540249 -0.038295 6 H 0.002728 -0.000073 -0.018248 0.363630 -0.038295 0.527057 7 H -0.031865 0.001534 0.354649 -0.044046 0.005009 -0.005443 8 H 0.345272 -0.054482 -0.125921 0.010918 0.009736 -0.000234 7 8 1 C -0.031865 0.345272 2 O 0.001534 -0.054482 3 C 0.354649 -0.125921 4 C -0.044046 0.010918 5 H 0.005009 0.009736 6 H -0.005443 -0.000234 7 H 0.555856 0.005568 8 H 0.005568 0.706940 Mulliken charges: 1 1 C 0.230484 2 O -0.402419 3 C -0.098797 4 C -0.322219 5 H 0.163132 6 H 0.168878 7 H 0.158739 8 H 0.102203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.332686 2 O -0.402419 3 C 0.059942 4 C 0.009792 Electronic spatial extent (au): = 298.6178 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3789 Y= 2.0822 Z= 0.0000 Tot= 3.1614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.0575 YY= -23.6790 ZZ= -24.3127 XY= -2.4889 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0411 YY= 0.3374 ZZ= -0.2963 XY= -2.4889 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3345 YYY= 4.9515 ZZZ= 0.0000 XYY= 4.5668 XXY= 4.2496 XXZ= 0.0000 XZZ= -2.7242 YZZ= -3.3752 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -145.4773 YYYY= -195.7369 ZZZZ= -22.6231 XXXY= -59.2054 XXXZ= 0.0000 YYYX= -56.8523 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.2651 XXZZ= -29.3220 YYZZ= -39.1320 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -19.3925 N-N= 1.028289871610D+02 E-N=-6.530348856566D+02 KE= 1.901321778853D+02 Symmetry A' KE= 1.843402865152D+02 Symmetry A" KE= 5.791891370062D+00 B after Tr= 0.007236 0.000000 -0.027865 Rot= 1.000000 0.000000 -0.000534 0.000000 Ang= -0.06 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,1,B2,2,A1 C,3,B3,1,A2,2,D1,0 H,4,B4,3,A3,1,D2,0 H,4,B5,3,A4,1,D3,0 H,3,B6,1,A5,2,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.21549652 B2=1.47453786 B3=1.33794224 B4=1.08866003 B5=1.08591654 B6=1.08774491 B7=1.11412826 A1=124.25450062 A2=121.18019258 A3=121.09484504 A4=122.33926199 A5=116.45472146 A6=121.1371284 D1=180. D2=0. D3=180. D4=0. D5=180. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C3H4O1\AVANAARTSEN\27-Jan-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\Acrolein\\0,1\C,0. 0198836539,0.,0.0393812808\O,-0.0369042411,0.,1.2535505176\C,1.2761017 381,0.,-0.7327443648\C,1.2668434269,0.,-2.0706545765\H,0.3307407701,0. ,-2.6264355468\H,2.1802877713,0.,-2.6578804017\H,2.1988774251,0.,-0.15 68329023\H,-0.9057777998,0.,-0.5806450521\\Version=EM64L-G09RevD.01\St ate=1-A'\HF=-191.9119732\RMSD=2.512e-09\RMSF=1.284e-04\Dipole=0.328800 5,0.,-1.1995614\Quadrupole=1.6501677,-0.2203169,-1.4298508,0.,1.035554 7,0.\PG=CS [SG(C3H4O1)]\\@ TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 0 hours 0 minutes 20.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 27 12:54:41 2019. 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-13362/324317/Gau-2187.chk" -------- Acrolein -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0203310498,0.,0.0400538508 O,0,-0.0364568451,0.,1.2542230877 C,0,1.276549134,0.,-0.7320717947 C,0,1.2672908228,0.,-2.0699820064 H,0,0.331188166,0.,-2.6257629767 H,0,2.1807351672,0.,-2.6572078316 H,0,2.199324821,0.,-0.1561603322 H,0,-0.9053304039,0.,-0.579972482 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2155 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4745 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.1141 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.3379 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.0877 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0887 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0859 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.2545 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.1371 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 114.6084 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.1802 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 116.4547 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 122.3651 calculate D2E/DX2 analytically ! ! A7 A(3,4,5) 121.0948 calculate D2E/DX2 analytically ! ! A8 A(3,4,6) 122.3393 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 116.5659 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 0.0 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,7) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(1,3,4,6) 180.0 calculate D2E/DX2 analytically ! ! D7 D(7,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(7,3,4,6) 0.0 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 0.020331 0.000000 0.040054 2 8 0 -0.036457 0.000000 1.254223 3 6 0 1.276549 0.000000 -0.732072 4 6 0 1.267291 0.000000 -2.069982 5 1 0 0.331188 0.000000 -2.625763 6 1 0 2.180735 0.000000 -2.657208 7 1 0 2.199325 0.000000 -0.156160 8 1 0 -0.905330 0.000000 -0.579972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215497 0.000000 3 C 1.474538 2.381040 0.000000 4 C 2.450951 3.570728 1.337942 0.000000 5 H 2.683880 3.897365 2.116548 1.088660 0.000000 6 H 3.455802 4.496135 2.126899 1.085917 1.849814 7 H 2.187810 2.643464 1.087745 2.128709 3.096590 8 H 1.114128 2.029585 2.187175 2.634466 2.390447 6 7 8 6 H 0.000000 7 H 2.501117 0.000000 8 H 3.720041 3.133449 0.000000 Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146706 -0.748657 0.000000 2 8 0 -1.214455 -1.329472 0.000000 3 6 0 0.000000 0.718565 0.000000 4 6 0 1.207906 1.293936 0.000000 5 1 0 2.116406 0.694095 0.000000 6 1 0 1.337783 2.372058 0.000000 7 1 0 -0.920799 1.297631 0.000000 8 1 0 0.815047 -1.311073 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 47.9973387 4.6288368 4.2216985 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 16 symmetry adapted cartesian basis functions of A" symmetry. There are 52 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.8289871610 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 68 RedAO= T EigKep= 5.69D-03 NBF= 52 16 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 52 16 Initial guess from the checkpoint file: "/scratch/webmo-13362/324317/Gau-2187.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=4285432. 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) = -191.911973191 A.U. after 1 cycles NFock= 1 Conv=0.77D-09 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 68 NOA= 15 NOB= 15 NVA= 53 NVB= 53 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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 symmetry-blocked form, NReq=4254753. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 2.94D-15 3.70D-09 XBig12= 5.84D+01 6.12D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 2.94D-15 3.70D-09 XBig12= 1.02D+01 7.48D-01. 24 vectors produced by pass 2 Test12= 2.94D-15 3.70D-09 XBig12= 1.26D-01 9.84D-02. 24 vectors produced by pass 3 Test12= 2.94D-15 3.70D-09 XBig12= 6.74D-04 6.69D-03. 24 vectors produced by pass 4 Test12= 2.94D-15 3.70D-09 XBig12= 6.75D-07 1.91D-04. 14 vectors produced by pass 5 Test12= 2.94D-15 3.70D-09 XBig12= 2.56D-10 2.90D-06. 3 vectors produced by pass 6 Test12= 2.94D-15 3.70D-09 XBig12= 1.23D-13 6.79D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 137 with 27 vectors. Isotropic polarizability for W= 0.000000 33.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14800 -10.27785 -10.22167 -10.21121 -1.04234 Alpha occ. eigenvalues -- -0.80384 -0.64962 -0.57493 -0.47825 -0.47585 Alpha occ. eigenvalues -- -0.41904 -0.39769 -0.39552 -0.29346 -0.25712 Alpha virt. eigenvalues -- -0.06509 0.05787 0.10615 0.11069 0.15246 Alpha virt. eigenvalues -- 0.18591 0.26334 0.31100 0.35314 0.50367 Alpha virt. eigenvalues -- 0.51136 0.55740 0.58216 0.61529 0.63343 Alpha virt. eigenvalues -- 0.66059 0.68085 0.80472 0.82026 0.85179 Alpha virt. eigenvalues -- 0.86484 0.90657 0.94580 0.98521 1.05240 Alpha virt. eigenvalues -- 1.08664 1.14628 1.27293 1.32695 1.43489 Alpha virt. eigenvalues -- 1.54385 1.55657 1.65185 1.75598 1.78801 Alpha virt. eigenvalues -- 1.84257 1.89747 1.98662 2.04274 2.12953 Alpha virt. eigenvalues -- 2.15844 2.29482 2.40813 2.41555 2.58887 Alpha virt. eigenvalues -- 2.61179 2.86413 2.92761 3.00271 3.85112 Alpha virt. eigenvalues -- 4.05670 4.15018 4.37709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.577412 0.538919 0.352242 -0.006915 -0.008278 0.002728 2 O 0.538919 7.973608 -0.061506 0.004335 0.000084 -0.000073 3 C 0.352242 -0.061506 5.105556 0.534510 -0.042485 -0.018248 4 C -0.006915 0.004335 0.534510 5.088938 0.370848 0.363630 5 H -0.008278 0.000084 -0.042485 0.370848 0.540249 -0.038295 6 H 0.002728 -0.000073 -0.018248 0.363630 -0.038295 0.527057 7 H -0.031865 0.001534 0.354649 -0.044046 0.005009 -0.005443 8 H 0.345272 -0.054482 -0.125921 0.010918 0.009736 -0.000234 7 8 1 C -0.031865 0.345272 2 O 0.001534 -0.054482 3 C 0.354649 -0.125921 4 C -0.044046 0.010918 5 H 0.005009 0.009736 6 H -0.005443 -0.000234 7 H 0.555856 0.005568 8 H 0.005568 0.706940 Mulliken charges: 1 1 C 0.230484 2 O -0.402419 3 C -0.098797 4 C -0.322219 5 H 0.163132 6 H 0.168878 7 H 0.158739 8 H 0.102203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.332686 2 O -0.402419 3 C 0.059942 4 C 0.009792 APT charges: 1 1 C 0.801173 2 O -0.648177 3 C -0.207479 4 C 0.019511 5 H 0.039956 6 H 0.043144 7 H 0.030318 8 H -0.078446 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.722727 2 O -0.648177 3 C -0.177161 4 C 0.102611 Electronic spatial extent (au): = 298.6178 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3789 Y= 2.0822 Z= 0.0000 Tot= 3.1614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.0575 YY= -23.6790 ZZ= -24.3127 XY= -2.4889 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0411 YY= 0.3374 ZZ= -0.2963 XY= -2.4889 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3345 YYY= 4.9515 ZZZ= 0.0000 XYY= 4.5668 XXY= 4.2496 XXZ= 0.0000 XZZ= -2.7242 YZZ= -3.3752 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -145.4773 YYYY= -195.7369 ZZZZ= -22.6231 XXXY= -59.2054 XXXZ= 0.0000 YYYX= -56.8523 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.2651 XXZZ= -29.3220 YYZZ= -39.1320 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -19.3925 N-N= 1.028289871610D+02 E-N=-6.530348855774D+02 KE= 1.901321778304D+02 Symmetry A' KE= 1.843402865004D+02 Symmetry A" KE= 5.791891329996D+00 Exact polarizability: 44.972 11.462 41.748 0.000 0.000 13.941 Approx polarizability: 78.751 26.676 60.593 0.000 0.000 19.621 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -13.5587 -0.0014 -0.0012 -0.0010 9.9126 14.1731 Low frequencies --- 174.5439 321.8838 572.8920 Diagonal vibrational polarizability: 1.7976472 4.8822038 5.4268320 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 -- 174.5425 321.8833 572.8920 Red. masses -- 3.4632 2.7010 4.9133 Frc consts -- 0.0622 0.1649 0.9501 IR Inten -- 3.9719 9.3751 5.8770 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.25 0.06 -0.17 0.00 0.25 0.01 0.00 2 8 0.00 0.00 0.23 -0.11 0.12 0.00 0.11 0.32 0.00 3 6 0.00 0.00 -0.24 0.14 -0.18 0.00 -0.17 -0.14 0.00 4 6 0.00 0.00 0.19 -0.03 0.18 0.00 -0.20 -0.21 0.00 5 1 0.00 0.00 0.36 0.21 0.53 0.00 -0.34 -0.41 0.00 6 1 0.00 0.00 0.43 -0.45 0.23 0.00 0.02 -0.24 0.00 7 1 0.00 0.00 -0.33 0.04 -0.34 0.00 -0.34 -0.42 0.00 8 1 0.00 0.00 -0.61 -0.08 -0.39 0.00 0.21 -0.06 0.00 4 5 6 A" A' A" Frequencies -- 611.1363 930.2462 992.3640 Red. masses -- 1.1813 1.5764 1.3379 Frc consts -- 0.2599 0.8037 0.7763 IR Inten -- 7.2827 21.4762 36.2153 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.05 -0.14 0.00 0.00 0.00 -0.03 2 8 0.00 0.00 0.00 -0.04 -0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.12 -0.01 0.09 0.00 0.00 0.00 -0.04 4 6 0.00 0.00 -0.02 0.00 0.13 0.00 0.00 0.00 0.17 5 1 0.00 0.00 0.51 -0.34 -0.41 0.00 0.00 0.00 -0.67 6 1 0.00 0.00 -0.65 0.71 0.05 0.00 0.00 0.00 -0.71 7 1 0.00 0.00 -0.34 -0.20 -0.20 0.00 0.00 0.00 -0.02 8 1 0.00 0.00 -0.43 -0.03 -0.27 0.00 0.00 0.00 0.12 7 8 9 A" A" A' Frequencies -- 1023.8006 1044.3975 1181.8024 Red. masses -- 1.6332 1.1748 2.0132 Frc consts -- 1.0086 0.7550 1.6566 IR Inten -- 8.0800 7.9622 36.5577 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.12 -0.10 0.20 0.00 2 8 0.00 0.00 -0.04 0.00 0.00 -0.03 0.01 -0.03 0.00 3 6 0.00 0.00 -0.15 0.00 0.00 0.02 0.09 -0.17 0.00 4 6 0.00 0.00 0.04 0.00 0.00 0.01 0.01 0.07 0.00 5 1 0.00 0.00 0.17 0.00 0.00 -0.47 -0.16 -0.19 0.00 6 1 0.00 0.00 -0.21 0.00 0.00 0.30 0.29 0.03 0.00 7 1 0.00 0.00 0.65 0.00 0.00 -0.65 -0.29 -0.78 0.00 8 1 0.00 0.00 -0.67 0.00 0.00 -0.50 -0.06 0.26 0.00 10 11 12 A' A' A' Frequencies -- 1309.4886 1411.1225 1475.8777 Red. masses -- 1.4790 1.1958 1.2261 Frc consts -- 1.4943 1.4029 1.5735 IR Inten -- 2.3254 6.0216 9.6696 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.03 0.06 0.00 -0.03 0.05 0.00 2 8 -0.01 -0.01 0.00 0.06 -0.01 0.00 0.06 0.01 0.00 3 6 -0.10 0.12 0.00 0.06 0.06 0.00 -0.07 -0.08 0.00 4 6 0.12 -0.06 0.00 -0.02 -0.02 0.00 -0.03 0.00 0.00 5 1 0.39 0.34 0.00 -0.20 -0.27 0.00 0.28 0.46 0.00 6 1 -0.12 -0.02 0.00 -0.39 0.01 0.00 0.60 -0.06 0.00 7 1 -0.56 -0.59 0.00 -0.02 -0.08 0.00 0.09 0.19 0.00 8 1 -0.04 -0.10 0.00 -0.49 -0.69 0.00 -0.33 -0.42 0.00 13 14 15 A' A' A' Frequencies -- 1701.6959 1804.2836 2899.4408 Red. masses -- 4.0292 9.3970 1.0841 Frc consts -- 6.8745 18.0238 5.3698 IR Inten -- 2.3527 211.3088 106.3355 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 0.58 0.37 0.00 0.07 -0.05 0.00 2 8 -0.06 -0.04 0.00 -0.39 -0.22 0.00 0.00 0.00 0.00 3 6 0.31 0.21 0.00 -0.09 -0.07 0.00 0.00 0.00 0.00 4 6 -0.32 -0.17 0.00 0.03 0.01 0.00 0.00 0.00 0.00 5 1 0.12 0.56 0.00 -0.02 -0.06 0.00 0.01 -0.01 0.00 6 1 0.41 -0.29 0.00 -0.03 0.02 0.00 -0.01 0.00 0.00 7 1 0.01 -0.34 0.00 0.12 0.23 0.00 0.01 0.00 0.00 8 1 0.10 0.10 0.00 -0.02 -0.49 0.00 -0.84 0.53 0.00 16 17 18 A' A' A' Frequencies -- 3162.4575 3197.1756 3250.9457 Red. masses -- 1.0599 1.0941 1.1150 Frc consts -- 6.2452 6.5893 6.9432 IR Inten -- 6.2992 2.7680 7.8453 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 -0.07 0.04 0.00 -0.01 0.01 0.00 4 6 0.07 0.01 0.00 0.02 -0.01 0.00 -0.03 0.09 0.00 5 1 -0.67 0.45 0.00 -0.15 0.10 0.00 0.45 -0.29 0.00 6 1 -0.05 -0.56 0.00 0.01 0.07 0.00 -0.10 -0.82 0.00 7 1 -0.10 0.06 0.00 0.82 -0.52 0.00 0.14 -0.09 0.00 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 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 Molecular mass: 56.02621 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 37.600860 389.890869 427.491729 X 0.624499 0.781025 0.000000 Y 0.781025 -0.624499 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.30351 0.22215 0.20261 Rotational constants (GHZ): 47.99734 4.62884 4.22170 Zero-point vibrational energy 161888.0 (Joules/Mol) 38.69215 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 251.13 463.12 824.26 879.29 1338.42 (Kelvin) 1427.79 1473.02 1502.65 1700.35 1884.06 2030.29 2123.46 2448.36 2595.96 4171.64 4550.07 4600.02 4677.38 Zero-point correction= 0.061660 (Hartree/Particle) Thermal correction to Energy= 0.066013 Thermal correction to Enthalpy= 0.066957 Thermal correction to Gibbs Free Energy= 0.035383 Sum of electronic and zero-point Energies= -191.850313 Sum of electronic and thermal Energies= -191.845961 Sum of electronic and thermal Enthalpies= -191.845016 Sum of electronic and thermal Free Energies= -191.876591 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.424 13.700 66.453 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.991 Rotational 0.889 2.981 23.354 Vibrational 39.646 7.738 5.109 Vibration 1 0.627 1.874 2.386 Vibration 2 0.707 1.632 1.301 Vibration 3 0.929 1.090 0.499 Vibration 4 0.970 1.008 0.431 Q Log10(Q) Ln(Q) Total Bot 0.531095D-16 -16.274828 -37.474176 Total V=0 0.122090D+13 12.086681 27.830612 Vib (Bot) 0.113697D-27 -27.944251 -64.344015 Vib (Bot) 1 0.115286D+01 0.061778 0.142249 Vib (Bot) 2 0.583349D+00 -0.234071 -0.538969 Vib (Bot) 3 0.267879D+00 -0.572062 -1.317221 Vib (Bot) 4 0.241529D+00 -0.617031 -1.420766 Vib (V=0) 0.261372D+01 0.417258 0.960773 Vib (V=0) 1 0.175662D+01 0.244678 0.563392 Vib (V=0) 2 0.126831D+01 0.103225 0.237683 Vib (V=0) 3 0.106724D+01 0.028261 0.065074 Vib (V=0) 4 0.105528D+01 0.023368 0.053806 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164832D+08 7.217042 16.617854 Rotational 0.283388D+05 4.452381 10.251985 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000436780 0.000000000 0.000126746 2 8 0.000010588 0.000000000 -0.000096368 3 6 0.000357399 0.000000000 0.000086244 4 6 0.000011056 0.000000000 -0.000076829 5 1 -0.000015991 0.000000000 0.000003738 6 1 -0.000024054 0.000000000 -0.000041477 7 1 -0.000057145 0.000000000 -0.000064870 8 1 0.000154927 0.000000000 0.000062814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436780 RMS 0.000128359 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000280255 RMS 0.000085943 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00706 0.02162 0.03060 0.04298 0.07635 Eigenvalues --- 0.10116 0.10861 0.11607 0.14300 0.16498 Eigenvalues --- 0.22594 0.30067 0.31393 0.36013 0.36224 Eigenvalues --- 0.36728 0.62688 0.86643 Angle between quadratic step and forces= 28.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00105984 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.37D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29696 -0.00010 0.00000 -0.00020 -0.00020 2.29676 R2 2.78647 0.00028 0.00000 0.00104 0.00104 2.78751 R3 2.10540 -0.00016 0.00000 -0.00053 -0.00053 2.10486 R4 2.52834 0.00011 0.00000 0.00017 0.00017 2.52852 R5 2.05554 -0.00008 0.00000 -0.00028 -0.00028 2.05526 R6 2.05727 0.00001 0.00000 0.00005 0.00005 2.05732 R7 2.05208 0.00000 0.00000 0.00000 0.00000 2.05209 A1 2.16865 0.00002 0.00000 0.00023 0.00023 2.16888 A2 2.11424 0.00003 0.00000 0.00033 0.00033 2.11457 A3 2.00029 -0.00004 0.00000 -0.00056 -0.00056 1.99973 A4 2.11499 -0.00014 0.00000 -0.00116 -0.00116 2.11383 A5 2.03252 0.00010 0.00000 0.00079 0.00079 2.03330 A6 2.13567 0.00005 0.00000 0.00037 0.00037 2.13605 A7 2.11350 -0.00005 0.00000 -0.00045 -0.00045 2.11305 A8 2.13522 0.00007 0.00000 0.00070 0.00070 2.13592 A9 2.03446 -0.00002 0.00000 -0.00025 -0.00025 2.03421 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.002360 0.001800 NO RMS Displacement 0.001060 0.001200 YES Predicted change in Energy=-4.068628D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C3H4O1\AVANAARTSEN\27-Jan-20 19\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\Acrolein\\0,1\C,0.0203310498,0.,0.0400538508\O,-0.0364568451,0., 1.2542230877\C,1.276549134,0.,-0.7320717947\C,1.2672908228,0.,-2.06998 20064\H,0.331188166,0.,-2.6257629767\H,2.1807351672,0.,-2.6572078316\H ,2.199324821,0.,-0.1561603322\H,-0.9053304039,0.,-0.579972482\\Version =EM64L-G09RevD.01\State=1-A'\HF=-191.9119732\RMSD=7.704e-10\RMSF=1.284 e-04\ZeroPoint=0.0616599\Thermal=0.0660126\Dipole=0.3288004,0.,-1.1995 612\DipoleDeriv=0.9498901,0.,-0.447238,0.,0.23655,0.,-0.097213,0.,1.21 70791,-0.5130958,0.,0.1388607,0.,-0.3470531,0.,0.1307288,0.,-1.0843818 ,-0.1947957,0.,0.3766107,0.,-0.1055901,0.,0.2206058,0.,-0.3220505,0.10 09513,0.,0.0450516,0.,-0.2205051,0.,-0.0623524,0.,0.1780865,-0.0557424 ,0.,-0.0755846,0.,0.1356276,0.,-0.0265422,0.,0.0399821,-0.0275625,0.,0 .0627756,0.,0.1284795,0.,0.0450513,0.,0.028515,-0.0491419,0.,-0.029250 1,0.,0.1294568,0.,-0.052605,0.,0.0106378,-0.210503,0.,-0.071226,0.,0.0 430343,0.,-0.1576732,0.,-0.0678683\Polar=33.3629676,0.,13.9406522,-5.8 329895,0.,53.3573955\PG=CS [SG(C3H4O1)]\NImag=0\\0.57196254,0.,0.18563 685,0.01460837,0.,0.97521251,-0.11090624,0.,0.02180415,0.08332479,0.,- 0.06140976,0.,0.,0.02287130,0.01634235,0.,-0.75266894,-0.03924075,0.,0 .85123597,-0.22682163,0.,0.02479871,0.01273882,0.,0.03153302,0.6129344 6,0.,-0.07688688,0.,0.,0.02133661,0.,0.,0.11364248,0.03378969,0.,-0.09 117211,0.04786180,0.,-0.06407876,0.07174580,0.,0.85447884,0.01008235,0 .,0.02969994,-0.00697278,0.,0.00704553,-0.12224428,0.,-0.00589861,0.64 997114,0.,0.00247798,0.,0.,0.00255543,0.,0.,-0.04832026,0.,0.,0.116920 00,0.01351133,0.,-0.03940974,0.00210933,0.,0.01079160,-0.01581414,0.,- 0.54848603,-0.01234765,0.,0.85588665,0.00028713,0.,0.00417736,-0.00018 081,0.,-0.00137228,0.00395690,0.,-0.00241097,-0.26897750,0.,-0.1204476 5,0.27996402,0.,-0.00940801,0.,0.,0.00165205,0.,0.,0.00521572,0.,0.,-0 .03769087,0.,0.,0.02435015,-0.00385155,0.,0.00016057,0.00108293,0.,0.0 0106355,-0.03036274,0.,-0.01319818,-0.11768335,0.,-0.12899772,0.133635 58,0.,0.13463382,0.00005759,0.,-0.00029247,0.00033718,0.,-0.00025139,0 .00590247,0.,-0.00328682,-0.26761836,0.,0.13112773,-0.01616965,0.,0.01 418616,0.27592510,0.,0.01496671,0.,0.,-0.00356661,0.,0.,0.00888572,0., 0.,-0.03925301,0.,0.,0.00368385,0.,0.,0.02371061,-0.00502185,0.,-0.003 54883,0.00222355,0.,-0.00174857,0.03015051,0.,-0.01245592,0.12735607,0 .,-0.13851129,-0.01349934,0.,0.01072597,-0.14154084,0.,0.14389199,-0.0 2058549,0.,-0.01897759,0.00493696,0.,0.00161956,-0.26389104,0.,-0.1258 2376,0.00585960,0.,0.00310163,0.00072147,0.,0.00134724,0.00097604,0.,- 0.00035600,0.27573191,0.,0.00310318,0.,0.,-0.00198832,0.,0.,-0.0400876 6,0.,0.,0.00469640,0.,0.,0.01168437,0.,0.,-0.00726420,0.,0.,0.02709604 ,0.01621343,0.,0.01025147,-0.00288399,0.,0.00144416,-0.12513040,0.,-0. 13305612,-0.02872304,0.,-0.01302160,0.00066284,0.,-0.00458977,0.000275 73,0.,0.00121634,0.13669205,0.,0.13927665,-0.22407624,0.,-0.07581846,0 .01672208,0.,-0.01567605,-0.02257571,0.,-0.01597713,-0.00010018,0.,-0. 00124058,0.00039843,0.,0.00164573,0.00058962,0.,0.00068789,-0.00374945 ,0.,0.00289339,0.23279144,0.,-0.05848006,0.,0.,0.01854931,0.,0.,0.0162 1427,0.,0.,-0.00138567,0.,0.,0.00051273,0.,0.,-0.00116308,0.,0.,0.0027 6018,0.,0.,0.02299232,-0.08559177,0.,-0.09882493,-0.03295702,0.,-0.046 03901,0.01307924,0.,0.00796828,0.00055110,0.,0.00174813,-0.00074553,0. ,0.00020177,-0.00021811,0.,0.00043031,0.00239687,0.,-0.00152114,0.1034 8521,0.,0.13603657\\0.00043678,0.,-0.00012675,-0.00001059,0.,0.0000963 7,-0.00035740,0.,-0.00008624,-0.00001106,0.,0.00007683,0.00001599,0.,- 0.00000374,0.00002405,0.,0.00004148,0.00005715,0.,0.00006487,-0.000154 93,0.,-0.00006281\\\@ There was a great rattling of the words for the fewness of ideas. -- Charles Baxter in Gryphon Job cpu time: 0 days 0 hours 0 minutes 23.7 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 27 12:55:05 2019.