Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/359118/Gau-27662.inp" -scrdir="/scratch/webmo-13362/359118/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27663. 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 6-Apr-2019 ****************************************** ------------------------------------------ #N MP2/6-31G(d) OPT FREQ Geom=Connectivity ------------------------------------------ 1/18=20,19=15,38=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=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; -------------------- Acetaldehyde (C2H4O) -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.50981 B2 1.22556 B3 1.11684 B4 1.11742 B5 1.11333 B6 1.11834 A1 122.77341 A2 116.79248 A3 108.13027 A4 111.71843 A5 109.11804 D1 -178.19286 D2 76.70374 D3 -163.38836 D4 -40.61425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5098 estimate D2E/DX2 ! ! R2 R(1,5) 1.1174 estimate D2E/DX2 ! ! R3 R(1,6) 1.1133 estimate D2E/DX2 ! ! R4 R(1,7) 1.1183 estimate D2E/DX2 ! ! R5 R(2,3) 1.2256 estimate D2E/DX2 ! ! R6 R(2,4) 1.1168 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.1303 estimate D2E/DX2 ! ! A2 A(2,1,6) 111.7184 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.118 estimate D2E/DX2 ! ! A4 A(5,1,6) 108.9695 estimate D2E/DX2 ! ! A5 A(5,1,7) 108.0696 estimate D2E/DX2 ! ! A6 A(6,1,7) 110.7302 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.7734 estimate D2E/DX2 ! ! A8 A(1,2,4) 116.7925 estimate D2E/DX2 ! ! A9 A(3,2,4) 120.4093 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 76.7037 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -101.4891 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -163.3884 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 18.4188 estimate D2E/DX2 ! ! D5 D(7,1,2,3) -40.6143 estimate D2E/DX2 ! ! D6 D(7,1,2,4) 141.1929 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 31 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 6 0 0.000000 0.000000 1.509805 3 8 0 1.030470 0.000000 2.173221 4 1 0 -0.996444 -0.031439 2.013231 5 1 0 0.244232 -1.033475 -0.347717 6 1 0 -0.991135 0.295689 -0.411984 7 1 0 0.802120 0.687846 -0.366274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509805 0.000000 3 O 2.405152 1.225556 0.000000 4 H 2.246550 1.116837 2.033461 0.000000 5 H 1.117420 2.139652 2.835731 2.849110 0.000000 6 H 1.113333 2.182442 3.295087 2.447184 1.815748 7 H 1.118341 2.153184 2.640892 3.068264 1.809567 6 7 6 H 0.000000 7 H 1.836203 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.170045 -0.143195 -0.003290 2 6 0 0.230473 0.420752 -0.008233 3 8 0 1.230784 -0.287249 0.001881 4 1 0 0.325209 1.533420 0.009676 5 1 0 -1.402827 -0.486917 1.034157 6 1 0 -1.922012 0.618605 -0.309424 7 1 0 -1.209212 -1.032453 -0.680322 --------------------------------------------------------------------- Rotational constants (GHZ): 54.0053486 10.1354898 9.0348191 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted basis functions of A symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0152993114 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 53 RedAO= T EigKep= 6.19D-03 NBF= 53 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 53 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=1893167. 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(RHF) = -152.909673874 A.U. after 14 cycles NFock= 14 Conv=0.16D-08 -V/T= 2.0037 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 3 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 12 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1735810249D-01 E2= -0.5456701680D-01 alpha-beta T2 = 0.1056756768D+00 E2= -0.3257611757D+00 beta-beta T2 = 0.1735810249D-01 E2= -0.5456701680D-01 ANorm= 0.1067891325D+01 E2 = -0.4348952093D+00 EUMP2 = -0.15334456908303D+03 IDoAtm=1111111 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=1874891. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.76D-03 Max=8.43D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.26D-03 Max=2.12D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=9.70D-04 Max=7.66D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.64D-04 Max=2.40D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.05D-05 Max=1.04D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.23D-05 Max=1.89D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.19D-06 Max=3.93D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.35D-06 Max=7.35D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.26D-07 Max=9.00D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.91D-08 Max=3.44D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=9.07D-09 Max=1.39D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.17D-09 Max=2.17D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.63D-10 Max=1.28D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=4.87D-11 Max=2.44D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.56645 -11.34236 -11.25077 -1.38083 -1.01301 Alpha occ. eigenvalues -- -0.79735 -0.66603 -0.61511 -0.59792 -0.55462 Alpha occ. eigenvalues -- -0.49129 -0.42274 Alpha virt. eigenvalues -- 0.14249 0.24373 0.25880 0.31183 0.31525 Alpha virt. eigenvalues -- 0.41388 0.43940 0.74547 0.74972 0.79150 Alpha virt. eigenvalues -- 0.81262 0.91308 0.96391 0.99425 1.07831 Alpha virt. eigenvalues -- 1.10113 1.11188 1.17136 1.18256 1.29657 Alpha virt. eigenvalues -- 1.35847 1.44249 1.65529 1.70767 1.79429 Alpha virt. eigenvalues -- 1.99375 2.09707 2.10524 2.13728 2.33832 Alpha virt. eigenvalues -- 2.44444 2.48506 2.55195 2.64990 2.86755 Alpha virt. eigenvalues -- 2.91847 3.18362 3.30090 4.18636 4.47416 Alpha virt. eigenvalues -- 4.74144 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.310723 0.308013 -0.072908 -0.086251 0.373295 0.362990 2 C 0.308013 4.539679 0.534044 0.383267 -0.026598 -0.027854 3 O -0.072908 0.534044 8.070857 -0.046504 -0.000807 0.002681 4 H -0.086251 0.383267 -0.046504 0.585046 0.002685 0.004151 5 H 0.373295 -0.026598 -0.000807 0.002685 0.485489 -0.022229 6 H 0.362990 -0.027854 0.002681 0.004151 -0.022229 0.525708 7 H 0.375290 -0.029243 0.001949 0.003272 -0.015982 -0.019360 7 1 C 0.375290 2 C -0.029243 3 O 0.001949 4 H 0.003272 5 H -0.015982 6 H -0.019360 7 H 0.474695 Mulliken charges: 1 1 C -0.571152 2 C 0.318692 3 O -0.489311 4 H 0.154333 5 H 0.204147 6 H 0.173913 7 H 0.209379 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016286 2 C 0.473025 3 O -0.489311 Electronic spatial extent (au): = 168.8386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7811 Y= 1.3775 Z= 0.0454 Tot= 3.1039 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6202 YY= -17.6540 ZZ= -17.8224 XY= 1.2274 XZ= -0.0952 YZ= 0.0186 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5880 YY= 1.3782 ZZ= 1.2097 XY= 1.2274 XZ= -0.0952 YZ= 0.0186 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9825 YYY= 0.5503 ZZZ= 0.7017 XYY= 0.7886 XXY= 0.8878 XXZ= 0.0390 XZZ= 0.9717 YZZ= -0.8643 YYZ= -0.4920 XYZ= 0.1510 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -151.3973 YYYY= -41.4017 ZZZZ= -22.5914 XXXY= -1.9953 XXXZ= 0.1821 YYYX= -0.0079 YYYZ= 0.6840 ZZZX= -1.1056 ZZZY= -0.2379 XXYY= -30.6965 XXZZ= -27.3228 YYZZ= -10.7063 XXYZ= -0.5642 YYXZ= 0.6847 ZZXY= 0.4338 N-N= 6.901529931143D+01 E-N=-4.968020085611D+02 KE= 1.523490353645D+02 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002550913 0.001085882 -0.010570976 2 6 -0.000445632 -0.000928531 0.002186827 3 8 -0.003458671 0.000894117 -0.000993326 4 1 0.004495866 0.000014525 -0.002414855 5 1 -0.003715460 0.013407875 0.002962576 6 1 0.012871480 -0.003609769 0.004368097 7 1 -0.012298496 -0.010864098 0.004461658 ------------------------------------------------------------------- Cartesian Forces: Max 0.013407875 RMS 0.006378514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016964321 RMS 0.005934544 Search for a local minimum. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00636 0.00639 0.07170 0.07661 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22001 0.31370 Eigenvalues --- 0.31733 0.31827 0.31887 0.32250 0.92963 RFO step: Lambda=-2.43013314D-03 EMin= 6.36243598D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02823846 RMS(Int)= 0.00057049 Iteration 2 RMS(Cart)= 0.00051580 RMS(Int)= 0.00018401 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00018401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85312 -0.00122 0.00000 -0.00386 -0.00386 2.84925 R2 2.11162 -0.01413 0.00000 -0.04407 -0.04407 2.06754 R3 2.10390 -0.01403 0.00000 -0.04319 -0.04319 2.06070 R4 2.11336 -0.01696 0.00000 -0.05305 -0.05305 2.06030 R5 2.31597 -0.00345 0.00000 -0.00370 -0.00370 2.31227 R6 2.11052 -0.00510 0.00000 -0.01587 -0.01587 2.09464 A1 1.88723 0.00189 0.00000 0.01196 0.01192 1.89915 A2 1.94985 0.00059 0.00000 0.00297 0.00296 1.95281 A3 1.90447 0.00127 0.00000 0.00807 0.00804 1.91251 A4 1.90188 -0.00140 0.00000 -0.00918 -0.00920 1.89267 A5 1.88617 -0.00122 0.00000 -0.00611 -0.00617 1.88000 A6 1.93261 -0.00113 0.00000 -0.00762 -0.00763 1.92498 A7 2.14280 0.00170 0.00000 0.00800 0.00751 2.15031 A8 2.03841 -0.00098 0.00000 -0.00405 -0.00453 2.03388 A9 2.10154 -0.00070 0.00000 -0.00236 -0.00285 2.09869 D1 1.33873 0.00074 0.00000 0.06828 0.06830 1.40703 D2 -1.77132 0.00022 0.00000 0.01057 0.01059 -1.76073 D3 -2.85166 0.00059 0.00000 0.06649 0.06649 -2.78518 D4 0.32147 0.00008 0.00000 0.00877 0.00878 0.33025 D5 -0.70885 0.00043 0.00000 0.06445 0.06442 -0.64443 D6 2.46428 -0.00008 0.00000 0.00673 0.00671 2.47099 Item Value Threshold Converged? Maximum Force 0.016964 0.000450 NO RMS Force 0.005935 0.000300 NO Maximum Displacement 0.061305 0.001800 NO RMS Displacement 0.028265 0.001200 NO Predicted change in Energy=-1.240829D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001669 -0.003301 0.000976 2 6 0 0.002358 -0.015353 1.508689 3 8 0 1.025103 0.032441 2.178692 4 1 0 -0.988781 -0.044864 2.004073 5 1 0 0.223168 -1.012094 -0.360028 6 1 0 -0.963844 0.303291 -0.402666 7 1 0 0.789570 0.658501 -0.359453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507761 0.000000 3 O 2.406479 1.223600 0.000000 4 H 2.234976 1.108438 2.022919 0.000000 5 H 1.094097 2.129401 2.859939 2.827247 0.000000 6 H 1.090478 2.165261 3.269966 2.431918 1.772302 7 H 1.090266 2.136290 2.624805 3.040314 1.764001 6 7 6 H 0.000000 7 H 1.789554 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.170143 -0.142024 -0.005263 2 6 0 0.230248 0.416694 0.003851 3 8 0 1.232030 -0.285876 -0.001243 4 1 0 0.322799 1.521171 -0.010249 5 1 0 -1.437625 -0.440348 1.012826 6 1 0 -1.898336 0.591766 -0.352290 7 1 0 -1.203707 -1.033604 -0.631871 --------------------------------------------------------------------- Rotational constants (GHZ): 55.4815918 10.1430806 9.0553141 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted basis functions of A symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.3568840697 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 53 RedAO= T EigKep= 6.10D-03 NBF= 53 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 53 Initial guess from the checkpoint file: "/scratch/webmo-13362/359118/Gau-27663.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007749 0.001596 0.000527 Ang= 0.91 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=1893182. 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(RHF) = -152.912132513 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0029 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 3 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 12 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1723648405D-01 E2= -0.5448690208D-01 alpha-beta T2 = 0.1044247923D+00 E2= -0.3245664412D+00 beta-beta T2 = 0.1723648405D-01 E2= -0.5448690208D-01 ANorm= 0.1067191529D+01 E2 = -0.4335402454D+00 EUMP2 = -0.15334567275882D+03 IDoAtm=1111111 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=1874891. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.67D-03 Max=8.53D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.20D-03 Max=2.15D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=9.48D-04 Max=7.56D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.52D-04 Max=2.32D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.63D-05 Max=1.00D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.05D-05 Max=1.72D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.49D-06 Max=3.44D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.27D-06 Max=6.87D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.52D-07 Max=2.77D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.42D-08 Max=1.11D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.58D-08 Max=1.17D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.35D-09 Max=1.47D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.47D-10 Max=1.25D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=4.71D-11 Max=2.90D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000721959 -0.001897356 0.000726382 2 6 -0.000244071 0.005779576 -0.000290133 3 8 0.000066576 -0.001401250 0.000148836 4 1 -0.000037920 -0.002455541 -0.000037967 5 1 -0.000467258 -0.000934006 -0.000677225 6 1 -0.001019027 0.000397362 0.000122230 7 1 0.000979741 0.000511216 0.000007876 ------------------------------------------------------------------- Cartesian Forces: Max 0.005779576 RMS 0.001546126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001739111 RMS 0.000833618 Search for a local minimum. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.10D-03 DEPred=-1.24D-03 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 5.0454D-01 4.3323D-01 Trust test= 8.89D-01 RLast= 1.44D-01 DXMaxT set to 4.33D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00587 0.00776 0.07110 0.07533 0.15808 Eigenvalues --- 0.16000 0.16000 0.16128 0.21936 0.31291 Eigenvalues --- 0.31744 0.31836 0.32043 0.32914 0.92929 RFO step: Lambda=-1.02576016D-03 EMin= 5.87444257D-03 Quartic linear search produced a step of -0.09677. Iteration 1 RMS(Cart)= 0.04995631 RMS(Int)= 0.00603765 Iteration 2 RMS(Cart)= 0.00445407 RMS(Int)= 0.00395186 Iteration 3 RMS(Cart)= 0.00000737 RMS(Int)= 0.00395185 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00395185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84925 -0.00019 0.00037 -0.00264 -0.00226 2.84699 R2 2.06754 0.00099 0.00427 -0.02090 -0.01664 2.05091 R3 2.06070 0.00097 0.00418 -0.02052 -0.01634 2.04436 R4 2.06030 0.00102 0.00513 -0.02565 -0.02052 2.03979 R5 2.31227 0.00008 0.00036 -0.00191 -0.00155 2.31072 R6 2.09464 0.00008 0.00154 -0.00831 -0.00677 2.08787 A1 1.89915 0.00077 -0.00115 0.01122 0.01006 1.90921 A2 1.95281 -0.00086 -0.00029 -0.00414 -0.00442 1.94839 A3 1.91251 -0.00040 -0.00078 0.00245 0.00166 1.91416 A4 1.89267 -0.00014 0.00089 -0.00650 -0.00559 1.88708 A5 1.88000 0.00016 0.00060 -0.00062 -0.00004 1.87996 A6 1.92498 0.00050 0.00074 -0.00218 -0.00145 1.92353 A7 2.15031 0.00027 -0.00073 0.00654 -0.00447 2.14585 A8 2.03388 -0.00017 0.00044 -0.00109 -0.01097 2.02291 A9 2.09869 -0.00004 0.00028 0.00054 -0.00979 2.08890 D1 1.40703 -0.00070 -0.00661 -0.06810 -0.07396 1.33307 D2 -1.76073 0.00174 -0.00102 0.19605 0.19430 -1.56643 D3 -2.78518 -0.00090 -0.00643 -0.07138 -0.07708 -2.86226 D4 0.33025 0.00154 -0.00085 0.19277 0.19118 0.52143 D5 -0.64443 -0.00112 -0.00623 -0.07525 -0.08075 -0.72518 D6 2.47099 0.00132 -0.00065 0.18890 0.18751 2.65850 Item Value Threshold Converged? Maximum Force 0.001739 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.140858 0.001800 NO RMS Displacement 0.049956 0.001200 NO Predicted change in Energy=-5.775306D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002857 0.008566 0.002631 2 6 0 -0.001567 0.056509 1.508423 3 8 0 1.021387 0.028127 2.177715 4 1 0 -0.978246 -0.119403 1.994075 5 1 0 0.196555 -1.007821 -0.324934 6 1 0 -0.948053 0.319348 -0.409121 7 1 0 0.796311 0.633296 -0.378507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506562 0.000000 3 O 2.401828 1.222781 0.000000 4 H 2.223689 1.104855 2.013460 0.000000 5 H 1.085293 2.129143 2.831393 2.747226 0.000000 6 H 1.081829 2.154506 3.264234 2.443106 1.754592 7 H 1.079408 2.128332 2.636505 3.056919 1.748097 6 7 6 H 0.000000 7 H 1.772655 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167808 -0.142320 0.001402 2 6 0 0.230333 0.416700 -0.047878 3 8 0 1.229737 -0.285309 0.011834 4 1 0 0.319050 1.508402 0.097109 5 1 0 -1.411605 -0.413498 1.023598 6 1 0 -1.898249 0.579658 -0.338537 7 1 0 -1.222239 -1.038367 -0.597982 --------------------------------------------------------------------- Rotational constants (GHZ): 55.8592914 10.1803678 9.0966345 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted basis functions of A symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.5388920569 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 53 RedAO= T EigKep= 6.20D-03 NBF= 53 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 53 Initial guess from the checkpoint file: "/scratch/webmo-13362/359118/Gau-27663.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004685 -0.001279 0.000177 Ang= 0.56 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=1893182. 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(RHF) = -152.910369056 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0025 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 3 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 12 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1721316511D-01 E2= -0.5449263710D-01 alpha-beta T2 = 0.1042019376D+00 E2= -0.3243783425D+00 beta-beta T2 = 0.1721316511D-01 E2= -0.5449263710D-01 ANorm= 0.1067065259D+01 E2 = -0.4333636167D+00 EUMP2 = -0.15334373267288D+03 IDoAtm=1111111 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=1874891. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.63D-03 Max=8.52D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.18D-03 Max=2.19D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=9.43D-04 Max=7.54D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.51D-04 Max=2.12D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.70D-05 Max=9.81D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.04D-05 Max=1.55D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.39D-06 Max=3.31D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.47D-06 Max=1.54D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.31D-07 Max=6.13D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.13D-07 Max=8.94D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.75D-08 Max=8.74D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.65D-09 Max=1.59D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.28D-10 Max=4.77D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.23D-10 Max=1.03D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=2.13D-11 Max=8.95D-11 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001655937 0.008314885 0.005111434 2 6 0.001623785 -0.026452065 -0.002892299 3 8 0.002633747 0.009473063 0.002083708 4 1 -0.003669125 0.007909666 0.001607715 5 1 0.000725665 -0.007045066 0.000714708 6 1 -0.006376571 0.002724519 -0.003012378 7 1 0.006718437 0.005074999 -0.003612888 ------------------------------------------------------------------- Cartesian Forces: Max 0.026452065 RMS 0.007496418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009151569 RMS 0.004519727 Search for a local minimum. Step number 3 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.94D-03 DEPred=-5.78D-04 R=-3.36D+00 Trust test=-3.36D+00 RLast= 3.59D-01 DXMaxT set to 2.17D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00548 0.05019 0.07213 0.07451 0.15978 Eigenvalues --- 0.16000 0.16066 0.16589 0.22000 0.31348 Eigenvalues --- 0.31799 0.31878 0.32073 0.34491 0.93087 RFO step: Lambda=-1.60440620D-04 EMin= 5.47696639D-03 Quartic linear search produced a step of -0.82234. Iteration 1 RMS(Cart)= 0.03498885 RMS(Int)= 0.00235534 Iteration 2 RMS(Cart)= 0.00238239 RMS(Int)= 0.00073878 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00073878 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84699 0.00051 0.00186 -0.00041 0.00146 2.84845 R2 2.05091 0.00651 0.01368 0.00450 0.01819 2.06909 R3 2.04436 0.00753 0.01344 0.00496 0.01840 2.06276 R4 2.03979 0.00915 0.01687 0.00570 0.02257 2.06236 R5 2.31072 0.00312 0.00127 0.00052 0.00180 2.31252 R6 2.08787 0.00269 0.00557 0.00107 0.00663 2.09451 A1 1.90921 -0.00440 -0.00828 -0.00017 -0.00845 1.90076 A2 1.94839 0.00077 0.00363 -0.00442 -0.00079 1.94760 A3 1.91416 0.00128 -0.00136 0.00030 -0.00105 1.91311 A4 1.88708 0.00136 0.00460 -0.00097 0.00361 1.89069 A5 1.87996 0.00132 0.00004 0.00361 0.00366 1.88362 A6 1.92353 -0.00037 0.00119 0.00190 0.00309 1.92662 A7 2.14585 0.00153 0.00367 0.00115 0.00677 2.15262 A8 2.02291 0.00128 0.00902 -0.00076 0.01022 2.03313 A9 2.08890 -0.00034 0.00805 -0.00182 0.00818 2.09709 D1 1.33307 0.00633 0.06082 0.05664 0.11743 1.45050 D2 -1.56643 -0.00514 -0.15978 0.06360 -0.09617 -1.66260 D3 -2.86226 0.00563 0.06339 0.05254 0.11591 -2.74634 D4 0.52143 -0.00584 -0.15721 0.05950 -0.09769 0.42373 D5 -0.72518 0.00657 0.06641 0.05218 0.11857 -0.60661 D6 2.65850 -0.00489 -0.15419 0.05914 -0.09503 2.56347 Item Value Threshold Converged? Maximum Force 0.009152 0.000450 NO RMS Force 0.004520 0.000300 NO Maximum Displacement 0.109291 0.001800 NO RMS Displacement 0.034820 0.001200 NO Predicted change in Energy=-1.925337D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003404 -0.000479 0.000595 2 6 0 0.002539 -0.001325 1.507927 3 8 0 1.022355 0.065028 2.181047 4 1 0 -0.985388 -0.094518 2.001678 5 1 0 0.194768 -1.018338 -0.354632 6 1 0 -0.956610 0.328582 -0.401416 7 1 0 0.808176 0.639672 -0.364916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507332 0.000000 3 O 2.407680 1.223731 0.000000 4 H 2.234029 1.108366 2.022043 0.000000 5 H 1.094917 2.130819 2.878932 2.792564 0.000000 6 H 1.091568 2.162035 3.264181 2.440226 1.772584 7 H 1.091353 2.137164 2.618782 3.058869 1.767872 6 7 6 H 0.000000 7 H 1.792367 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.170382 -0.142983 -0.003992 2 6 0 0.229697 0.415427 -0.006816 3 8 0 1.233098 -0.285026 0.001459 4 1 0 0.321490 1.519838 0.011262 5 1 0 -1.455618 -0.380242 1.026149 6 1 0 -1.889803 0.574605 -0.402768 7 1 0 -1.196743 -1.068659 -0.581470 --------------------------------------------------------------------- Rotational constants (GHZ): 55.5548141 10.1327020 9.0504016 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted basis functions of A symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.3428774366 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 53 RedAO= T EigKep= 6.08D-03 NBF= 53 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 53 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/359118/Gau-27663.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.012223 0.000875 -0.000017 Ang= 1.40 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007549 0.002138 -0.000235 Ang= 0.90 deg. Keep R1 ints in memory in canonical form, NReq=1893182. 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(RHF) = -152.912326502 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0029 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 3 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 12 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1724292994D-01 E2= -0.5449207042D-01 alpha-beta T2 = 0.1044679879D+00 E2= -0.3246003039D+00 beta-beta T2 = 0.1724292994D-01 E2= -0.5449207042D-01 ANorm= 0.1067217807D+01 E2 = -0.4335844448D+00 EUMP2 = -0.15334591094634D+03 IDoAtm=1111111 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=1874891. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.66D-03 Max=8.51D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.20D-03 Max=2.18D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=9.46D-04 Max=7.59D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.51D-04 Max=2.31D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.59D-05 Max=1.00D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.04D-05 Max=1.72D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.48D-06 Max=3.56D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.25D-06 Max=6.87D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.16D-07 Max=8.98D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.07D-08 Max=4.66D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.59D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.21D-09 Max=1.62D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.51D-10 Max=1.29D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=4.67D-11 Max=2.44D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000399022 0.000658380 0.000443027 2 6 0.000521173 -0.000675305 -0.000049101 3 8 -0.000041870 0.000791345 -0.000029045 4 1 -0.000260651 -0.000383413 -0.000295866 5 1 -0.000611206 -0.000532313 -0.000033478 6 1 -0.000360351 0.000253006 -0.000100491 7 1 0.000353883 -0.000111701 0.000064953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791345 RMS 0.000405573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000671892 RMS 0.000317520 Search for a local minimum. Step number 4 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -2.38D-04 DEPred=-1.93D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 3.6430D-01 5.3513D-01 Trust test= 1.24D+00 RLast= 1.78D-01 DXMaxT set to 3.64D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00165 0.06216 0.07421 0.07685 0.15955 Eigenvalues --- 0.16023 0.16181 0.17210 0.21869 0.31338 Eigenvalues --- 0.31806 0.31911 0.32089 0.35802 0.93123 RFO step: Lambda=-3.11784874D-04 EMin= 1.65458116D-03 Quartic linear search produced a step of 0.58768. Iteration 1 RMS(Cart)= 0.08162243 RMS(Int)= 0.00410899 Iteration 2 RMS(Cart)= 0.00406857 RMS(Int)= 0.00018043 Iteration 3 RMS(Cart)= 0.00000976 RMS(Int)= 0.00018011 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84845 -0.00037 -0.00048 -0.00310 -0.00357 2.84487 R2 2.06909 0.00040 0.00091 -0.00168 -0.00077 2.06833 R3 2.06276 0.00043 0.00121 -0.00121 0.00000 2.06276 R4 2.06236 0.00017 0.00121 -0.00376 -0.00256 2.05980 R5 2.31252 -0.00001 0.00015 -0.00032 -0.00018 2.31234 R6 2.09451 0.00013 -0.00008 -0.00115 -0.00123 2.09328 A1 1.90076 -0.00015 0.00095 0.00098 0.00190 1.90266 A2 1.94760 -0.00010 -0.00306 -0.00512 -0.00819 1.93941 A3 1.91311 -0.00006 0.00035 0.00150 0.00185 1.91496 A4 1.89069 -0.00012 -0.00116 -0.00617 -0.00736 1.88333 A5 1.88362 0.00026 0.00213 0.00598 0.00809 1.89171 A6 1.92662 0.00017 0.00097 0.00309 0.00406 1.93069 A7 2.15262 0.00023 0.00135 0.00389 0.00477 2.15739 A8 2.03313 -0.00053 -0.00044 -0.00665 -0.00757 2.02556 A9 2.09709 0.00030 -0.00094 0.00258 0.00116 2.09825 D1 1.45050 0.00067 0.02555 0.14132 0.16687 1.61738 D2 -1.66260 0.00039 0.05767 0.14845 0.20610 -1.45650 D3 -2.74634 0.00037 0.02282 0.13114 0.15398 -2.59236 D4 0.42373 0.00009 0.05494 0.13827 0.19321 0.61695 D5 -0.60661 0.00048 0.02223 0.13266 0.15489 -0.45172 D6 2.56347 0.00020 0.05434 0.13979 0.19412 2.75758 Item Value Threshold Converged? Maximum Force 0.000672 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.218024 0.001800 NO RMS Displacement 0.082141 0.001200 NO Predicted change in Energy=-2.255622D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006922 0.002760 0.001046 2 6 0 0.003558 0.007504 1.506477 3 8 0 1.009047 0.166059 2.185549 4 1 0 -0.968282 -0.209891 1.991553 5 1 0 0.118757 -1.027173 -0.352063 6 1 0 -0.931978 0.393472 -0.395602 7 1 0 0.851219 0.585891 -0.366679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505442 0.000000 3 O 2.408937 1.223637 0.000000 4 H 2.226738 1.107714 2.022079 0.000000 5 H 1.094511 2.130258 2.942090 2.709638 0.000000 6 H 1.091568 2.154555 3.237536 2.462494 1.767533 7 H 1.090000 2.135831 2.591339 3.083036 1.771634 6 7 6 H 0.000000 7 H 1.793782 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.169767 -0.145880 -0.003328 2 6 0 0.228251 0.412493 -0.014438 3 8 0 1.235290 -0.282377 0.003365 4 1 0 0.311672 1.516281 0.027070 5 1 0 -1.520294 -0.209102 1.031606 6 1 0 -1.856432 0.502019 -0.551269 7 1 0 -1.168178 -1.149860 -0.427736 --------------------------------------------------------------------- Rotational constants (GHZ): 55.8679279 10.1224246 9.0504780 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted basis functions of A symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.3709327677 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 53 RedAO= T EigKep= 5.95D-03 NBF= 53 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 53 Initial guess from the checkpoint file: "/scratch/webmo-13362/359118/Gau-27663.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999389 0.034787 0.003296 -0.000554 Ang= 4.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=1893182. 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(RHF) = -152.912705993 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0029 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 3 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 12 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1724473873D-01 E2= -0.5449980639D-01 alpha-beta T2 = 0.1044250517D+00 E2= -0.3245443654D+00 beta-beta T2 = 0.1724473873D-01 E2= -0.5449980639D-01 ANorm= 0.1067199386D+01 E2 = -0.4335439782D+00 EUMP2 = -0.15334624997150D+03 IDoAtm=1111111 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=1874891. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.64D-03 Max=8.46D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.19D-03 Max=2.29D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=9.38D-04 Max=7.61D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.47D-04 Max=2.26D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.47D-05 Max=1.01D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.01D-05 Max=1.69D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.41D-06 Max=3.82D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.24D-06 Max=6.77D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.16D-07 Max=9.04D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.02D-08 Max=4.34D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.60D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.22D-09 Max=1.69D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.68D-10 Max=1.34D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=5.74D-11 Max=4.97D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177821 0.002038154 0.000762832 2 6 0.001974349 -0.005139873 -0.000512809 3 8 -0.000274455 0.002308450 0.000338006 4 1 -0.000933837 0.001039820 0.000090963 5 1 -0.000650583 -0.001044683 0.000205975 6 1 -0.000630192 0.000495105 -0.000679295 7 1 0.000692538 0.000303027 -0.000205673 ------------------------------------------------------------------- Cartesian Forces: Max 0.005139873 RMS 0.001481657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001626832 RMS 0.000791537 Search for a local minimum. Step number 5 out of a maximum of 31 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 3 4 5 DE= -3.39D-04 DEPred=-2.26D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 6.1268D-01 1.3192D+00 Trust test= 1.50D+00 RLast= 4.40D-01 DXMaxT set to 6.13D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00025 0.06513 0.07341 0.07517 0.15931 Eigenvalues --- 0.16056 0.16222 0.17472 0.22031 0.31332 Eigenvalues --- 0.31792 0.32012 0.32091 0.35579 0.93160 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.66356943D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.97535 -1.97535 Iteration 1 RMS(Cart)= 0.09793348 RMS(Int)= 0.58291630 Iteration 2 RMS(Cart)= 0.09241311 RMS(Int)= 0.47592013 Iteration 3 RMS(Cart)= 0.09224578 RMS(Int)= 0.36908650 Iteration 4 RMS(Cart)= 0.09219217 RMS(Int)= 0.26238558 Iteration 5 RMS(Cart)= 0.09216393 RMS(Int)= 0.15600162 Iteration 6 RMS(Cart)= 0.09214456 RMS(Int)= 0.05184167 Iteration 7 RMS(Cart)= 0.04397279 RMS(Int)= 0.00170034 Iteration 8 RMS(Cart)= 0.00142775 RMS(Int)= 0.00061832 Iteration 9 RMS(Cart)= 0.00000143 RMS(Int)= 0.00061832 Iteration 10 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84487 -0.00009 -0.00705 -0.01559 -0.02265 2.82223 R2 2.06833 0.00085 -0.00151 0.00760 0.00608 2.07441 R3 2.06276 0.00097 0.00000 0.01086 0.01086 2.07362 R4 2.05980 0.00077 -0.00505 -0.00145 -0.00649 2.05331 R5 2.31234 0.00026 -0.00035 -0.00020 -0.00055 2.31179 R6 2.09328 0.00066 -0.00243 0.00130 -0.00113 2.09214 A1 1.90266 -0.00087 0.00376 0.00228 0.00508 1.90774 A2 1.93941 0.00059 -0.01618 -0.03107 -0.04784 1.89157 A3 1.91496 0.00003 0.00364 0.00447 0.00770 1.92266 A4 1.88333 -0.00010 -0.01454 -0.03933 -0.05515 1.82818 A5 1.89171 0.00049 0.01598 0.04658 0.06182 1.95353 A6 1.93069 -0.00016 0.00802 0.01826 0.02625 1.95694 A7 2.15739 0.00057 0.00943 0.03123 0.03958 2.19697 A8 2.02556 -0.00044 -0.01496 -0.03756 -0.05360 1.97196 A9 2.09825 0.00001 0.00230 0.00696 0.00816 2.10641 D1 1.61738 0.00163 0.32964 0.98389 1.31332 2.93070 D2 -1.45650 -0.00063 0.40713 0.97322 1.38005 -0.07645 D3 -2.59236 0.00131 0.30417 0.91810 1.22285 -1.36951 D4 0.61695 -0.00094 0.38166 0.90742 1.28958 1.90652 D5 -0.45172 0.00153 0.30596 0.92337 1.22909 0.77736 D6 2.75758 -0.00072 0.38345 0.91269 1.29582 -2.22979 Item Value Threshold Converged? Maximum Force 0.001627 0.000450 NO RMS Force 0.000792 0.000300 NO Maximum Displacement 1.258667 0.001800 NO RMS Displacement 0.581595 0.001200 NO Predicted change in Energy=-1.333729D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020897 0.003205 0.003470 2 6 0 0.009116 0.003940 1.496882 3 8 0 0.613588 0.785509 2.218229 4 1 0 -0.508312 -0.875949 1.925559 5 1 0 -0.428874 -0.928862 -0.362550 6 1 0 -0.652327 0.795152 -0.348222 7 1 0 1.035156 0.135625 -0.363087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493459 0.000000 3 O 2.422486 1.223347 0.000000 4 H 2.178853 1.107114 2.026021 0.000000 5 H 1.097731 2.125898 3.268978 2.290099 0.000000 6 H 1.097314 2.113748 2.861696 2.825491 1.738494 7 H 1.086563 2.128282 2.695044 2.939979 1.810115 6 7 6 H 0.000000 7 H 1.811848 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.169811 -0.155961 0.011310 2 6 0 0.218866 0.392820 -0.017589 3 8 0 1.250192 -0.264950 -0.000767 4 1 0 0.250156 1.495243 0.079293 5 1 0 -1.878542 0.659946 0.203688 6 1 0 -1.421660 -0.513221 -0.995186 7 1 0 -1.245820 -0.943522 0.756018 --------------------------------------------------------------------- Rotational constants (GHZ): 57.9864338 10.0165000 9.0380982 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted basis functions of A symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4467006723 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 53 RedAO= T EigKep= 6.21D-03 NBF= 53 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 53 Initial guess from the checkpoint file: "/scratch/webmo-13362/359118/Gau-27663.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.969832 0.242687 0.022583 -0.004436 Ang= 28.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=1893182. 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(RHF) = -152.909076662 A.U. after 15 cycles NFock= 15 Conv=0.23D-08 -V/T= 2.0027 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 3 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 12 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1725711744D-01 E2= -0.5455860150D-01 alpha-beta T2 = 0.1044310875D+00 E2= -0.3247253779D+00 beta-beta T2 = 0.1725711744D-01 E2= -0.5455860150D-01 ANorm= 0.1067213813D+01 E2 = -0.4338425809D+00 EUMP2 = -0.15334291924258D+03 IDoAtm=1111111 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=1874931. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.73D-03 Max=8.76D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.22D-03 Max=2.13D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=9.54D-04 Max=7.58D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.56D-04 Max=2.11D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.73D-05 Max=9.92D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.04D-05 Max=1.59D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.54D-06 Max=3.44D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.40D-06 Max=1.26D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.78D-07 Max=5.53D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.08D-07 Max=1.01D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.71D-08 Max=1.05D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.55D-09 Max=1.43D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.99D-10 Max=2.11D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=7.03D-11 Max=5.78D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016433971 0.000485071 -0.004884651 2 6 0.010875608 -0.015767295 0.008492275 3 8 -0.003706618 0.004006736 -0.003515757 4 1 -0.005681655 0.003343555 0.006545281 5 1 0.007084899 0.000641454 0.000065114 6 1 0.007147367 0.003936239 -0.002499494 7 1 0.000714370 0.003354240 -0.004202768 ------------------------------------------------------------------- Cartesian Forces: Max 0.016433971 RMS 0.006950480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011505566 RMS 0.005381948 Search for a local minimum. Step number 6 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 6 5 DE= 3.33D-03 DEPred=-1.33D-03 R=-2.50D+00 Trust test=-2.50D+00 RLast= 3.16D+00 DXMaxT set to 3.06D-01 ITU= -1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.05948 0.07264 0.08519 0.16077 Eigenvalues --- 0.16306 0.16690 0.17732 0.23590 0.31733 Eigenvalues --- 0.31948 0.32096 0.33772 0.36278 0.93219 RFO step: Lambda=-2.80329259D-04 EMin= 6.26238563D-04 Quartic linear search produced a step of -0.84464. Iteration 1 RMS(Cart)= 0.09632132 RMS(Int)= 0.43229765 Iteration 2 RMS(Cart)= 0.09249253 RMS(Int)= 0.32548566 Iteration 3 RMS(Cart)= 0.09227794 RMS(Int)= 0.21902659 Iteration 4 RMS(Cart)= 0.09221463 RMS(Int)= 0.11354131 Iteration 5 RMS(Cart)= 0.08322274 RMS(Int)= 0.02091567 Iteration 6 RMS(Cart)= 0.01597574 RMS(Int)= 0.00049656 Iteration 7 RMS(Cart)= 0.00030287 RMS(Int)= 0.00036072 Iteration 8 RMS(Cart)= 0.00000005 RMS(Int)= 0.00036072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82223 0.01151 0.01913 0.00290 0.02203 2.84426 R2 2.07441 -0.00347 -0.00514 0.00154 -0.00360 2.07081 R3 2.07362 -0.00074 -0.00917 0.00274 -0.00643 2.06719 R4 2.05331 0.00249 0.00549 0.00264 0.00813 2.06144 R5 2.31179 -0.00134 0.00046 -0.00025 0.00022 2.31201 R6 2.09214 0.00253 0.00096 0.00202 0.00298 2.09512 A1 1.90774 0.00208 -0.00429 0.00405 -0.00016 1.90758 A2 1.89157 0.00377 0.04041 -0.00034 0.04010 1.93166 A3 1.92266 0.00187 -0.00651 -0.00132 -0.00770 1.91496 A4 1.82818 0.00321 0.04658 0.00217 0.04874 1.87692 A5 1.95353 -0.00341 -0.05222 0.00200 -0.05004 1.90349 A6 1.95694 -0.00714 -0.02217 -0.00626 -0.02837 1.92857 A7 2.19697 -0.00907 -0.03343 -0.00126 -0.03563 2.16134 A8 1.97196 0.01135 0.04527 0.00438 0.04871 2.02067 A9 2.10641 -0.00139 -0.00689 0.00212 -0.00571 2.10070 D1 2.93070 0.00060 -1.10929 0.10455 -1.00480 1.92590 D2 -0.07645 -0.00709 -1.16565 0.05965 -1.10608 -1.18253 D3 -1.36951 0.00745 -1.03287 0.10902 -0.92381 -2.29332 D4 1.90652 -0.00024 -1.08923 0.06412 -1.02509 0.88143 D5 0.77736 0.00224 -1.03814 0.10020 -0.93789 -0.16052 D6 -2.22979 -0.00545 -1.09450 0.05529 -1.03917 3.01423 Item Value Threshold Converged? Maximum Force 0.011506 0.000450 NO RMS Force 0.005382 0.000300 NO Maximum Displacement 0.917463 0.001800 NO RMS Displacement 0.458792 0.001200 NO Predicted change in Energy=-8.848620D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008515 0.006878 0.001342 2 6 0 0.011652 -0.013359 1.506318 3 8 0 0.968698 0.323234 2.190152 4 1 0 -0.914380 -0.390449 1.985335 5 1 0 -0.000457 -1.022390 -0.374637 6 1 0 -0.889908 0.503671 -0.376383 7 1 0 0.905123 0.511037 -0.361846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505115 0.000000 3 O 2.411000 1.223462 0.000000 4 H 2.223922 1.108688 2.024173 0.000000 5 H 1.095826 2.134545 3.054195 2.608462 0.000000 6 H 1.093912 2.150511 3.173968 2.525423 1.766349 7 H 1.090866 2.136193 2.559689 3.103631 1.780909 6 7 6 H 0.000000 7 H 1.795105 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.169739 -0.148788 -0.002628 2 6 0 0.227768 0.410075 -0.006942 3 8 0 1.237657 -0.280517 0.001200 4 1 0 0.304865 1.515864 0.014863 5 1 0 -1.640495 0.060600 0.964522 6 1 0 -1.778884 0.328266 -0.775936 7 1 0 -1.134916 -1.228310 -0.155629 --------------------------------------------------------------------- Rotational constants (GHZ): 56.0228867 10.1009911 9.0384390 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted basis functions of A symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.3453380248 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 53 RedAO= T EigKep= 5.77D-03 NBF= 53 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 53 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/359118/Gau-27663.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998362 0.056882 0.006182 -0.000454 Ang= 6.56 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981412 -0.191019 -0.018103 0.003816 Ang= -22.13 deg. Keep R1 ints in memory in canonical form, NReq=1893153. 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(RHF) = -152.913249265 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0029 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 3 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 12 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1725206587D-01 E2= -0.5450081778D-01 alpha-beta T2 = 0.1044726845D+00 E2= -0.3245497613D+00 beta-beta T2 = 0.1725206587D-01 E2= -0.5450081778D-01 ANorm= 0.1067228568D+01 E2 = -0.4335513969D+00 EUMP2 = -0.15334680066212D+03 IDoAtm=1111111 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=1874952. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.62D-03 Max=8.40D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.19D-03 Max=2.44D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=9.30D-04 Max=7.64D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.44D-04 Max=2.23D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.32D-05 Max=1.01D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.98D-05 Max=1.69D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.39D-06 Max=4.13D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.23D-06 Max=6.46D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.16D-07 Max=1.16D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.77D-08 Max=3.61D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=9.37D-09 Max=1.47D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.14D-09 Max=1.89D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.46D-10 Max=1.36D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=4.36D-11 Max=2.44D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000361875 -0.000115344 0.000430981 2 6 0.001755378 -0.001631441 -0.001452706 3 8 -0.000416613 0.000908918 0.000824834 4 1 -0.000409110 0.000476642 -0.000211761 5 1 -0.000891372 -0.000021797 0.000151853 6 1 -0.000123326 0.000033146 -0.000105156 7 1 -0.000276831 0.000349875 0.000361954 ------------------------------------------------------------------- Cartesian Forces: Max 0.001755378 RMS 0.000739313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001317691 RMS 0.000551788 Search for a local minimum. Step number 7 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 7 DE= -5.51D-04 DEPred=-8.85D-04 R= 6.22D-01 TightC=F SS= 1.41D+00 RLast= 6.93D-01 DXNew= 5.1520D-01 2.0798D+00 Trust test= 6.22D-01 RLast= 6.93D-01 DXMaxT set to 5.15D-01 ITU= 1 -1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00077 0.04701 0.07568 0.08192 0.16082 Eigenvalues --- 0.16299 0.16476 0.17647 0.23700 0.31758 Eigenvalues --- 0.31885 0.32095 0.33984 0.36380 0.93203 RFO step: Lambda=-5.64965081D-05 EMin= 7.69266198D-04 Quartic linear search produced a step of 0.49342. Iteration 1 RMS(Cart)= 0.06664026 RMS(Int)= 0.00257063 Iteration 2 RMS(Cart)= 0.00263315 RMS(Int)= 0.00008583 Iteration 3 RMS(Cart)= 0.00000360 RMS(Int)= 0.00008578 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84426 -0.00083 -0.00030 -0.00358 -0.00388 2.84037 R2 2.07081 -0.00002 0.00123 -0.00107 0.00016 2.07097 R3 2.06719 0.00015 0.00219 -0.00031 0.00187 2.06907 R4 2.06144 -0.00019 0.00081 -0.00158 -0.00077 2.06067 R5 2.31201 0.00039 -0.00016 0.00044 0.00028 2.31228 R6 2.09512 0.00009 0.00091 -0.00046 0.00044 2.09556 A1 1.90758 -0.00010 0.00243 0.00401 0.00641 1.91399 A2 1.93166 -0.00002 -0.00382 -0.00485 -0.00870 1.92296 A3 1.91496 -0.00030 0.00000 -0.00230 -0.00236 1.91260 A4 1.87692 -0.00027 -0.00316 -0.00392 -0.00708 1.86984 A5 1.90349 0.00070 0.00581 0.00938 0.01514 1.91863 A6 1.92857 -0.00001 -0.00104 -0.00202 -0.00312 1.92545 A7 2.16134 0.00132 0.00195 0.00735 0.00908 2.17042 A8 2.02067 -0.00094 -0.00241 -0.00557 -0.00820 2.01247 A9 2.10070 -0.00034 0.00121 -0.00140 -0.00040 2.10030 D1 1.92590 0.00099 0.15223 0.01680 0.16906 2.09496 D2 -1.18253 -0.00004 0.13518 0.00369 0.13890 -1.04364 D3 -2.29332 0.00059 0.14755 0.01156 0.15909 -2.13423 D4 0.88143 -0.00044 0.13050 -0.00155 0.12893 1.01036 D5 -0.16052 0.00037 0.14368 0.00427 0.14796 -0.01257 D6 3.01423 -0.00065 0.12663 -0.00884 0.11780 3.13202 Item Value Threshold Converged? Maximum Force 0.001318 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.160070 0.001800 NO RMS Displacement 0.066571 0.001200 NO Predicted change in Energy=-1.329503D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012818 0.002076 0.001342 2 6 0 0.019589 -0.020804 1.504213 3 8 0 0.932341 0.407940 2.197235 4 1 0 -0.879727 -0.466659 1.975545 5 1 0 -0.065459 -1.021346 -0.382705 6 1 0 -0.860961 0.551438 -0.364065 7 1 0 0.930642 0.465977 -0.361283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503060 0.000000 3 O 2.414993 1.223608 0.000000 4 H 2.216715 1.108923 2.024268 0.000000 5 H 1.095908 2.137470 3.113608 2.555789 0.000000 6 H 1.094903 2.143198 3.129982 2.551598 1.762618 7 H 1.090459 2.132381 2.559177 3.099679 1.790197 6 7 6 H 0.000000 7 H 1.793642 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.170386 -0.150721 -0.000929 2 6 0 0.225840 0.405826 -0.000736 3 8 0 1.241312 -0.276840 -0.000062 4 1 0 0.294953 1.512590 0.001749 5 1 0 -1.704492 0.192960 0.892171 6 1 0 -1.724155 0.218891 -0.870146 7 1 0 -1.129526 -1.240344 -0.013290 --------------------------------------------------------------------- Rotational constants (GHZ): 56.5019792 10.0711547 9.0255365 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted basis functions of A symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.3447939492 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 53 RedAO= T EigKep= 5.76D-03 NBF= 53 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 53 Initial guess from the checkpoint file: "/scratch/webmo-13362/359118/Gau-27663.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999552 0.029720 0.003551 -0.000803 Ang= 3.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=1893153. 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(RHF) = -152.913318550 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0029 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 3 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 12 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1725911674D-01 E2= -0.5451545847D-01 alpha-beta T2 = 0.1044717541D+00 E2= -0.3245640731D+00 beta-beta T2 = 0.1725911674D-01 E2= -0.5451545847D-01 ANorm= 0.1067234739D+01 E2 = -0.4335949900D+00 EUMP2 = -0.15334691354002D+03 IDoAtm=1111111 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=1874973. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.63D-03 Max=8.39D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.19D-03 Max=2.47D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=9.30D-04 Max=7.67D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.44D-04 Max=2.24D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.30D-05 Max=1.01D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.97D-05 Max=1.68D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.36D-06 Max=4.11D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.23D-06 Max=6.49D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.15D-07 Max=1.22D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.38D-08 Max=2.21D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.63D-09 Max=6.38D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.42D-09 Max=2.28D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.33D-10 Max=1.31D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=3.99D-11 Max=2.49D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000662975 -0.000855505 -0.000076620 2 6 -0.000432750 0.000029224 0.000196801 3 8 -0.000079764 -0.000008413 -0.000252623 4 1 -0.000088776 -0.000035896 0.000214987 5 1 0.000032607 0.000394688 0.000095874 6 1 0.000129240 0.000266426 0.000215095 7 1 -0.000223532 0.000209474 -0.000393514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000855505 RMS 0.000314603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000625641 RMS 0.000262121 Search for a local minimum. Step number 8 out of a maximum of 31 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 7 8 DE= -1.13D-04 DEPred=-1.33D-04 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 3.55D-01 DXNew= 8.6646D-01 1.0655D+00 Trust test= 8.49D-01 RLast= 3.55D-01 DXMaxT set to 8.66D-01 ITU= 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00104 0.04280 0.07450 0.08252 0.16191 Eigenvalues --- 0.16327 0.16911 0.17625 0.24223 0.31669 Eigenvalues --- 0.31889 0.32083 0.34433 0.36354 0.93284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-3.39677424D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02966 -0.02966 Iteration 1 RMS(Cart)= 0.00742212 RMS(Int)= 0.00003230 Iteration 2 RMS(Cart)= 0.00003218 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84037 0.00016 -0.00012 0.00022 0.00010 2.84047 R2 2.07097 -0.00040 0.00000 -0.00130 -0.00129 2.06967 R3 2.06907 -0.00004 0.00006 -0.00008 -0.00003 2.06904 R4 2.06067 0.00003 -0.00002 -0.00005 -0.00007 2.06060 R5 2.31228 -0.00021 0.00001 -0.00023 -0.00022 2.31206 R6 2.09556 0.00018 0.00001 0.00055 0.00057 2.09613 A1 1.91399 0.00012 0.00019 0.00165 0.00184 1.91583 A2 1.92296 -0.00051 -0.00026 -0.00453 -0.00479 1.91816 A3 1.91260 0.00063 -0.00007 0.00406 0.00398 1.91658 A4 1.86984 0.00017 -0.00021 0.00038 0.00017 1.87001 A5 1.91863 -0.00012 0.00045 0.00151 0.00195 1.92058 A6 1.92545 -0.00030 -0.00009 -0.00316 -0.00325 1.92220 A7 2.17042 -0.00036 0.00027 -0.00115 -0.00089 2.16953 A8 2.01247 0.00034 -0.00024 0.00126 0.00102 2.01348 A9 2.10030 0.00002 -0.00001 -0.00011 -0.00012 2.10017 D1 2.09496 0.00013 0.00501 0.01343 0.01845 2.11340 D2 -1.04364 0.00011 0.00412 0.01293 0.01706 -1.02658 D3 -2.13423 0.00011 0.00472 0.01219 0.01691 -2.11732 D4 1.01036 0.00009 0.00382 0.01169 0.01552 1.02588 D5 -0.01257 -0.00019 0.00439 0.00798 0.01236 -0.00021 D6 3.13202 -0.00021 0.00349 0.00748 0.01097 -3.14019 Item Value Threshold Converged? Maximum Force 0.000626 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.016708 0.001800 NO RMS Displacement 0.007423 0.001200 NO Predicted change in Energy=-4.968523D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014654 0.000657 0.001383 2 6 0 0.019351 -0.021518 1.504326 3 8 0 0.927212 0.416781 2.197589 4 1 0 -0.876655 -0.474730 1.975649 5 1 0 -0.071780 -1.020912 -0.383897 6 1 0 -0.856284 0.556823 -0.360458 7 1 0 0.932746 0.461521 -0.364309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503113 0.000000 3 O 2.414383 1.223492 0.000000 4 H 2.217690 1.109222 2.024349 0.000000 5 H 1.095223 2.138335 3.119137 2.552174 0.000000 6 H 1.094889 2.139774 3.121550 2.553803 1.762170 7 H 1.090423 2.135279 2.562295 3.102564 1.790829 6 7 6 H 0.000000 7 H 1.791571 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.170125 -0.150755 -0.000202 2 6 0 0.226066 0.406022 -0.000347 3 8 0 1.240937 -0.277329 0.000016 4 1 0 0.296155 1.513027 0.000792 5 1 0 -1.711409 0.206763 0.882242 6 1 0 -1.714471 0.207795 -0.879925 7 1 0 -1.133414 -1.240559 0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 56.4510991 10.0754989 9.0274990 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted basis functions of A symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.3486789227 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 53 RedAO= T EigKep= 5.75D-03 NBF= 53 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 53 Initial guess from the checkpoint file: "/scratch/webmo-13362/359118/Gau-27663.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003048 0.000492 0.000251 Ang= 0.35 deg. Keep R1 ints in memory in canonical form, NReq=1893153. 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(RHF) = -152.913352952 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0029 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 3 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 12 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1725581590D-01 E2= -0.5451125518D-01 alpha-beta T2 = 0.1044549267D+00 E2= -0.3245435121D+00 beta-beta T2 = 0.1725581590D-01 E2= -0.5451125518D-01 ANorm= 0.1067223762D+01 E2 = -0.4335660224D+00 EUMP2 = -0.15334691897412D+03 IDoAtm=1111111 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=1874973. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.62D-03 Max=8.39D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.19D-03 Max=2.47D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=9.29D-04 Max=7.66D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.43D-04 Max=2.24D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.28D-05 Max=1.01D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.97D-05 Max=1.68D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.35D-06 Max=4.10D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.23D-06 Max=6.47D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.14D-07 Max=1.22D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.34D-08 Max=2.21D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.03D-09 Max=3.88D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-09 Max=1.73D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.20D-10 Max=1.81D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=3.93D-11 Max=2.44D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004605 -0.000349239 0.000020649 2 6 -0.000009722 -0.000061381 0.000067899 3 8 0.000014857 0.000049048 0.000030870 4 1 0.000003687 0.000060322 -0.000006058 5 1 0.000065425 0.000047114 -0.000043919 6 1 -0.000028465 0.000179540 -0.000030679 7 1 -0.000050386 0.000074596 -0.000038762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349239 RMS 0.000095163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123982 RMS 0.000063389 Search for a local minimum. Step number 9 out of a maximum of 31 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 7 8 9 DE= -5.43D-06 DEPred=-4.97D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 1.4572D+00 1.1586D-01 Trust test= 1.09D+00 RLast= 3.86D-02 DXMaxT set to 8.66D-01 ITU= 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00109 0.03946 0.06746 0.08627 0.15732 Eigenvalues --- 0.16369 0.17007 0.17619 0.24365 0.31629 Eigenvalues --- 0.31887 0.32343 0.33994 0.36616 0.93545 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.53901610D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10649 -0.10416 -0.00233 Iteration 1 RMS(Cart)= 0.00078034 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84047 0.00009 0.00000 0.00016 0.00016 2.84063 R2 2.06967 -0.00003 -0.00014 -0.00002 -0.00015 2.06952 R3 2.06904 0.00012 0.00000 0.00044 0.00044 2.06948 R4 2.06060 0.00000 -0.00001 -0.00001 -0.00002 2.06058 R5 2.31206 0.00005 -0.00002 0.00007 0.00004 2.31211 R6 2.09613 -0.00003 0.00006 -0.00015 -0.00008 2.09604 A1 1.91583 0.00012 0.00021 0.00110 0.00131 1.91714 A2 1.91816 -0.00005 -0.00053 -0.00039 -0.00092 1.91724 A3 1.91658 0.00002 0.00042 -0.00030 0.00011 1.91669 A4 1.87001 0.00004 0.00000 0.00063 0.00063 1.87064 A5 1.92058 -0.00004 0.00024 -0.00001 0.00023 1.92081 A6 1.92220 -0.00010 -0.00035 -0.00100 -0.00136 1.92085 A7 2.16953 0.00000 -0.00007 0.00022 0.00014 2.16967 A8 2.01348 0.00001 0.00009 -0.00026 -0.00018 2.01331 A9 2.10017 -0.00001 -0.00001 0.00005 0.00004 2.10021 D1 2.11340 0.00000 0.00236 -0.00169 0.00067 2.11407 D2 -1.02658 -0.00005 0.00214 -0.00307 -0.00093 -1.02751 D3 -2.11732 0.00010 0.00217 -0.00050 0.00167 -2.11565 D4 1.02588 0.00005 0.00195 -0.00187 0.00008 1.02596 D5 -0.00021 -0.00004 0.00166 -0.00219 -0.00053 -0.00074 D6 -3.14019 -0.00009 0.00144 -0.00357 -0.00213 3.14087 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.001883 0.001800 NO RMS Displacement 0.000780 0.001200 YES Predicted change in Energy=-4.408987D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014836 -0.000124 0.001420 2 6 0 0.019538 -0.021884 1.504455 3 8 0 0.927035 0.417168 2.197760 4 1 0 -0.876922 -0.474146 1.975723 5 1 0 -0.071562 -1.021218 -0.384893 6 1 0 -0.856018 0.557110 -0.359686 7 1 0 0.932336 0.461715 -0.364495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503199 0.000000 3 O 2.414569 1.223515 0.000000 4 H 2.217611 1.109177 2.024352 0.000000 5 H 1.095142 2.139300 3.120296 2.553507 0.000000 6 H 1.095123 2.139359 3.120800 2.553050 1.762704 7 H 1.090411 2.135426 2.562648 3.102559 1.790899 6 7 6 H 0.000000 7 H 1.790903 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.170217 -0.150617 -0.000010 2 6 0 0.226129 0.406002 -0.000011 3 8 0 1.241024 -0.277357 0.000004 4 1 0 0.296171 1.512966 -0.000012 5 1 0 -1.712737 0.206393 0.881779 6 1 0 -1.713325 0.207599 -0.880925 7 1 0 -1.133776 -1.240418 -0.000751 --------------------------------------------------------------------- Rotational constants (GHZ): 56.4530786 10.0737463 9.0264487 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted basis functions of A symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.3456039354 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 53 RedAO= T EigKep= 5.75D-03 NBF= 53 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 53 Initial guess from the checkpoint file: "/scratch/webmo-13362/359118/Gau-27663.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 0.000074 0.000014 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=1893153. 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(RHF) = -152.913349327 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0029 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 3 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 12 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1725625634D-01 E2= -0.5451124248D-01 alpha-beta T2 = 0.1044595979D+00 E2= -0.3245476296D+00 beta-beta T2 = 0.1725625634D-01 E2= -0.5451124248D-01 ANorm= 0.1067226363D+01 E2 = -0.4335701146D+00 EUMP2 = -0.15334691944191D+03 IDoAtm=1111111 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=1874973. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.62D-03 Max=8.39D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.19D-03 Max=2.47D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=9.29D-04 Max=7.66D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.43D-04 Max=2.24D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.28D-05 Max=1.01D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.97D-05 Max=1.68D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.35D-06 Max=4.11D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.23D-06 Max=6.48D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.14D-07 Max=1.22D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.32D-08 Max=2.22D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.67D-09 Max=2.66D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.59D-10 Max=2.47D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=7.79D-11 Max=4.04D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080133 -0.000046584 -0.000017551 2 6 -0.000017937 -0.000002570 0.000032218 3 8 0.000001430 0.000000474 -0.000012477 4 1 0.000012975 0.000002398 0.000016672 5 1 0.000032809 0.000018201 -0.000005186 6 1 0.000026198 0.000019645 -0.000004943 7 1 0.000024657 0.000008436 -0.000008733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080133 RMS 0.000025969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037259 RMS 0.000019601 Search for a local minimum. Step number 10 out of a maximum of 31 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 7 8 9 10 DE= -4.68D-07 DEPred=-4.41D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.75D-03 DXMaxT set to 8.66D-01 ITU= 0 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00104 0.04408 0.06238 0.08149 0.15613 Eigenvalues --- 0.16363 0.17436 0.17657 0.24449 0.31352 Eigenvalues --- 0.31901 0.32306 0.33932 0.36627 0.93646 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.90533164D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06269 -0.05648 -0.00967 0.00347 Iteration 1 RMS(Cart)= 0.00031604 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84063 0.00004 0.00002 0.00008 0.00010 2.84074 R2 2.06952 -0.00002 -0.00002 -0.00006 -0.00007 2.06945 R3 2.06948 -0.00001 0.00002 -0.00003 -0.00001 2.06948 R4 2.06058 0.00003 0.00000 0.00008 0.00008 2.06065 R5 2.31211 -0.00001 0.00000 0.00000 0.00000 2.31211 R6 2.09604 0.00000 0.00000 -0.00002 -0.00002 2.09602 A1 1.91714 0.00002 0.00007 0.00017 0.00024 1.91738 A2 1.91724 0.00002 -0.00006 0.00012 0.00006 1.91730 A3 1.91669 -0.00002 0.00004 -0.00021 -0.00016 1.91653 A4 1.87064 0.00001 0.00007 0.00019 0.00026 1.87090 A5 1.92081 -0.00002 -0.00003 -0.00014 -0.00016 1.92065 A6 1.92085 -0.00001 -0.00009 -0.00013 -0.00022 1.92062 A7 2.16967 -0.00003 -0.00003 -0.00008 -0.00011 2.16956 A8 2.01331 0.00004 0.00002 0.00014 0.00017 2.01347 A9 2.10021 -0.00001 0.00000 -0.00006 -0.00006 2.10015 D1 2.11407 -0.00002 -0.00043 0.00072 0.00029 2.11436 D2 -1.02751 -0.00002 -0.00043 0.00084 0.00041 -1.02710 D3 -2.11565 0.00002 -0.00034 0.00113 0.00078 -2.11487 D4 1.02596 0.00002 -0.00035 0.00125 0.00090 1.02686 D5 -0.00074 0.00000 -0.00047 0.00091 0.00044 -0.00030 D6 3.14087 0.00000 -0.00047 0.00103 0.00056 3.14143 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000600 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-2.871386D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5032 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0951 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0951 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2235 -DE/DX = 0.0 ! ! R6 R(2,4) 1.1092 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.8441 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.8499 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.8183 -DE/DX = 0.0 ! ! A4 A(5,1,6) 107.18 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.0546 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.0564 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.313 -DE/DX = 0.0 ! ! A8 A(1,2,4) 115.3539 -DE/DX = 0.0 ! ! A9 A(3,2,4) 120.3331 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 121.1273 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -58.8718 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -121.2179 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 58.7829 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) -0.0423 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) 179.9585 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014836 -0.000124 0.001420 2 6 0 0.019538 -0.021884 1.504455 3 8 0 0.927035 0.417168 2.197760 4 1 0 -0.876922 -0.474146 1.975723 5 1 0 -0.071562 -1.021218 -0.384893 6 1 0 -0.856018 0.557110 -0.359686 7 1 0 0.932336 0.461715 -0.364495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503199 0.000000 3 O 2.414569 1.223515 0.000000 4 H 2.217611 1.109177 2.024352 0.000000 5 H 1.095142 2.139300 3.120296 2.553507 0.000000 6 H 1.095123 2.139359 3.120800 2.553050 1.762704 7 H 1.090411 2.135426 2.562648 3.102559 1.790899 6 7 6 H 0.000000 7 H 1.790903 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.170217 -0.150617 -0.000010 2 6 0 0.226129 0.406002 -0.000011 3 8 0 1.241024 -0.277357 0.000004 4 1 0 0.296171 1.512966 -0.000012 5 1 0 -1.712737 0.206393 0.881779 6 1 0 -1.713325 0.207599 -0.880925 7 1 0 -1.133776 -1.240418 -0.000751 --------------------------------------------------------------------- Rotational constants (GHZ): 56.4530786 10.0737463 9.0264487 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.56735 -11.34027 -11.24314 -1.38220 -1.02120 Alpha occ. eigenvalues -- -0.80080 -0.66927 -0.61783 -0.60307 -0.55932 Alpha occ. eigenvalues -- -0.49520 -0.42370 Alpha virt. eigenvalues -- 0.15117 0.24607 0.27583 0.29993 0.30311 Alpha virt. eigenvalues -- 0.41868 0.44652 0.74591 0.75554 0.79059 Alpha virt. eigenvalues -- 0.80603 0.90736 0.95961 0.97449 1.10518 Alpha virt. eigenvalues -- 1.11566 1.11775 1.18622 1.19949 1.29477 Alpha virt. eigenvalues -- 1.35367 1.47947 1.66639 1.72096 1.80896 Alpha virt. eigenvalues -- 1.98198 2.10701 2.11034 2.14587 2.37173 Alpha virt. eigenvalues -- 2.37310 2.48005 2.62856 2.67903 2.88047 Alpha virt. eigenvalues -- 2.90896 3.19554 3.30378 4.21590 4.48574 Alpha virt. eigenvalues -- 4.74955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.313940 0.314534 -0.071567 -0.091972 0.371416 0.371408 2 C 0.314534 4.507105 0.551858 0.381032 -0.028831 -0.028831 3 O -0.071567 0.551858 8.052000 -0.050229 0.001190 0.001195 4 H -0.091972 0.381032 -0.050229 0.605077 0.002748 0.002750 5 H 0.371416 -0.028831 0.001190 0.002748 0.507176 -0.025464 6 H 0.371408 -0.028831 0.001195 0.002750 -0.025464 0.507219 7 H 0.374393 -0.032357 0.005478 0.004144 -0.017905 -0.017913 7 1 C 0.374393 2 C -0.032357 3 O 0.005478 4 H 0.004144 5 H -0.017905 6 H -0.017913 7 H 0.473326 Mulliken charges: 1 1 C -0.582151 2 C 0.335490 3 O -0.489926 4 H 0.146449 5 H 0.189668 6 H 0.189636 7 H 0.210834 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007987 2 C 0.481939 3 O -0.489926 Electronic spatial extent (au): = 168.3970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8462 Y= 1.4122 Z= 0.0001 Tot= 3.1773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.4451 YY= -17.6773 ZZ= -17.8530 XY= 1.0308 XZ= -0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4533 YY= 1.3145 ZZ= 1.1388 XY= 1.0308 XZ= -0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4820 YYY= -0.3378 ZZZ= 0.0017 XYY= 0.9773 XXY= 0.8967 XXZ= 0.0001 XZZ= 0.6539 YZZ= 0.2435 YYZ= -0.0013 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -151.1613 YYYY= -39.3119 ZZZZ= -22.4492 XXXY= -1.5611 XXXZ= 0.0005 YYYX= 0.7922 YYYZ= 0.0015 ZZZX= -0.0029 ZZZY= -0.0003 XXYY= -31.4858 XXZZ= -26.0512 YYZZ= -11.1869 XXYZ= -0.0014 YYXZ= 0.0018 ZZXY= -1.1898 N-N= 6.934560393536D+01 E-N=-4.975389529478D+02 KE= 1.524677372906D+02 B after Tr= -0.020527 0.009888 -0.005908 Rot= 0.995913 -0.031360 -0.010889 0.083999 Ang= -10.36 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 Variables: B1=1.50319913 B2=1.22351547 B3=1.10917739 B4=1.09514236 B5=1.09512323 B6=1.09041085 A1=124.31297421 A2=115.35394078 A3=109.84413855 A4=109.84994021 A5=109.81832433 D1=-179.99914502 D2=121.12733917 D3=-121.21794375 D4=-0.04231236 1\1\GINC-COMPUTE-0-3\FOpt\RMP2-FC\6-31G(d)\C2H4O1\ZDANOVSKAIA\06-Apr-2 019\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\Acetaldehyde (C2H4O )\\0,1\C,0.0487060203,-0.1224452042,-0.0017919054\C,0.0534074424,-0.14 42061249,1.5012423497\O,0.9609045286,0.294846086,2.1945476857\H,-0.843 0525473,-0.596467729,1.9725102335\H,-0.037692337,-1.1435395785,-0.3881 057475\H,-0.8221482346,0.4347886424,-0.3628987996\H,0.9662061417,0.339 3936768,-0.3677074573\\Version=EM64L-G09RevD.01\State=1-A\HF=-152.9133 493\MP2=-153.3469194\RMSD=3.531e-09\RMSF=2.597e-05\Dipole=-0.6723977,- 0.3221932,-0.7128934\PG=C01 [X(C2H4O1)]\\@ RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Job cpu time: 0 days 0 hours 0 minutes 23.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 16:36:32 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/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=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/359118/Gau-27663.chk" -------------------- Acetaldehyde (C2H4O) -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0148363614,-0.0001235007,0.0014204038 C,0,0.0195377835,-0.0218844213,1.5044546589 O,0,0.9270348697,0.4171677895,2.1977599949 H,0,-0.8769222062,-0.4741460254,1.9757225427 H,0,-0.0715619959,-1.0212178749,-0.3848934383 H,0,-0.8560178935,0.5571103459,-0.3596864904 H,0,0.9323364829,0.4617153803,-0.364495148 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5032 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0951 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0951 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.0904 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2235 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.1092 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.8441 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 109.8499 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 109.8183 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 107.18 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 110.0546 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 110.0564 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.313 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 115.3539 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 120.3331 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 121.1273 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -58.8718 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -121.2179 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 58.7829 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) -0.0423 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,4) 179.9585 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 0.014836 -0.000124 0.001420 2 6 0 0.019538 -0.021884 1.504455 3 8 0 0.927035 0.417168 2.197760 4 1 0 -0.876922 -0.474146 1.975723 5 1 0 -0.071562 -1.021218 -0.384893 6 1 0 -0.856018 0.557110 -0.359686 7 1 0 0.932336 0.461715 -0.364495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503199 0.000000 3 O 2.414569 1.223515 0.000000 4 H 2.217611 1.109177 2.024352 0.000000 5 H 1.095142 2.139300 3.120296 2.553507 0.000000 6 H 1.095123 2.139359 3.120800 2.553050 1.762704 7 H 1.090411 2.135426 2.562648 3.102559 1.790899 6 7 6 H 0.000000 7 H 1.790903 0.000000 Stoichiometry C2H4O Framework group C1[X(C2H4O)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.170217 -0.150617 -0.000010 2 6 0 0.226129 0.406002 -0.000011 3 8 0 1.241024 -0.277357 0.000004 4 1 0 0.296171 1.512966 -0.000012 5 1 0 -1.712737 0.206393 0.881779 6 1 0 -1.713325 0.207599 -0.880925 7 1 0 -1.133776 -1.240418 -0.000751 --------------------------------------------------------------------- Rotational constants (GHZ): 56.4530786 10.0737463 9.0264487 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted basis functions of A symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.3456039354 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 53 RedAO= T EigKep= 5.75D-03 NBF= 53 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 53 Initial guess from the checkpoint file: "/scratch/webmo-13362/359118/Gau-27663.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=1893153. 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(RHF) = -152.913349327 A.U. after 1 cycles NFock= 1 Conv=0.64D-09 -V/T= 2.0029 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 3 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Disk-based method using ON**2 memory for 9 occupieds at a time. Permanent disk used for amplitudes= 296184 words. Estimated scratch disk usage= 2984328 words. Actual scratch disk usage= 2984328 words. JobTyp=1 Pass 1: I= 4 to 12 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1725625631D-01 E2= -0.5451124242D-01 alpha-beta T2 = 0.1044595977D+00 E2= -0.3245476292D+00 beta-beta T2 = 0.1725625631D-01 E2= -0.5451124242D-01 ANorm= 0.1067226363D+01 E2 = -0.4335701141D+00 EUMP2 = -0.15334691944139D+03 G2DrvN: will do 8 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=1111111 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=1874504. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 24. 21 vectors produced by pass 0 Test12= 2.05D-15 4.17D-09 XBig12= 6.83D+00 1.75D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 2.05D-15 4.17D-09 XBig12= 3.91D-01 1.89D-01. 21 vectors produced by pass 2 Test12= 2.05D-15 4.17D-09 XBig12= 1.63D-02 3.26D-02. 21 vectors produced by pass 3 Test12= 2.05D-15 4.17D-09 XBig12= 1.54D-04 3.01D-03. 21 vectors produced by pass 4 Test12= 2.05D-15 4.17D-09 XBig12= 8.64D-07 1.91D-04. 21 vectors produced by pass 5 Test12= 2.05D-15 4.17D-09 XBig12= 3.29D-09 9.40D-06. 13 vectors produced by pass 6 Test12= 2.05D-15 4.17D-09 XBig12= 1.06D-11 6.26D-07. 3 vectors produced by pass 7 Test12= 2.05D-15 4.17D-09 XBig12= 3.83D-14 4.02D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 142 with 24 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 484128 In DefCFB: NBatch= 1 ICI= 12 ICA= 41 LFMax= 21 Large arrays: LIAPS= 5528112 LIARS= 2737980 words. Semi-Direct transformation. ModeAB= 2 MOrb= 12 LenV= 33346904 LASXX= 734307 LTotXX= 734307 LenRXX= 734307 LTotAB= 777294 MaxLAS= 910116 LenRXY= 910116 NonZer= 1468614 LenScr= 2936832 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 4581255 MaxDsk= -1 SrtSym= F ITran= 4 JobTyp=0 Pass 1: I= 1 to 12. (rs|ai) integrals will be sorted in core. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1725625631D-01 E2= -0.5451124242D-01 alpha-beta T2 = 0.1044595977D+00 E2= -0.3245476292D+00 beta-beta T2 = 0.1725625631D-01 E2= -0.5451124242D-01 ANorm= 0.1509285997D+01 E2 = -0.4335701141D+00 EUMP2 = -0.15334691944139D+03 IDoAtm=1111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.62D-03 Max=8.39D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=3.19D-03 Max=2.47D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=9.29D-04 Max=7.66D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.43D-04 Max=2.24D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.28D-05 Max=1.01D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.97D-05 Max=1.68D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.35D-06 Max=4.11D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.23D-06 Max=6.48D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.14D-07 Max=1.22D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.32D-08 Max=2.22D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.67D-09 Max=2.66D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.59D-10 Max=2.47D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 0 RMS=7.79D-11 Max=4.04D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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. R2 and R3 integrals will be kept in memory, NReq= 2869192. DD1Dir will call FoFMem 1 times, MxPair= 156 NAB= 78 NAA= 0 NBB= 0. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.56735 -11.34027 -11.24314 -1.38220 -1.02120 Alpha occ. eigenvalues -- -0.80080 -0.66927 -0.61783 -0.60307 -0.55932 Alpha occ. eigenvalues -- -0.49520 -0.42370 Alpha virt. eigenvalues -- 0.15117 0.24607 0.27583 0.29993 0.30311 Alpha virt. eigenvalues -- 0.41868 0.44652 0.74591 0.75554 0.79059 Alpha virt. eigenvalues -- 0.80603 0.90736 0.95961 0.97449 1.10518 Alpha virt. eigenvalues -- 1.11566 1.11775 1.18622 1.19949 1.29477 Alpha virt. eigenvalues -- 1.35367 1.47947 1.66639 1.72096 1.80896 Alpha virt. eigenvalues -- 1.98198 2.10701 2.11034 2.14587 2.37173 Alpha virt. eigenvalues -- 2.37310 2.48005 2.62856 2.67903 2.88047 Alpha virt. eigenvalues -- 2.90896 3.19554 3.30378 4.21590 4.48574 Alpha virt. eigenvalues -- 4.74955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.313940 0.314534 -0.071567 -0.091972 0.371416 0.371408 2 C 0.314534 4.507105 0.551858 0.381032 -0.028831 -0.028831 3 O -0.071567 0.551858 8.052000 -0.050229 0.001190 0.001195 4 H -0.091972 0.381032 -0.050229 0.605077 0.002748 0.002750 5 H 0.371416 -0.028831 0.001190 0.002748 0.507176 -0.025464 6 H 0.371408 -0.028831 0.001195 0.002750 -0.025464 0.507219 7 H 0.374393 -0.032357 0.005478 0.004144 -0.017905 -0.017913 7 1 C 0.374393 2 C -0.032357 3 O 0.005478 4 H 0.004144 5 H -0.017905 6 H -0.017913 7 H 0.473326 Mulliken charges: 1 1 C -0.582151 2 C 0.335490 3 O -0.489926 4 H 0.146449 5 H 0.189668 6 H 0.189636 7 H 0.210834 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007987 2 C 0.481939 3 O -0.489926 APT charges: 1 1 C -0.130807 2 C 0.657147 3 O -0.510824 4 H -0.092542 5 H 0.026318 6 H 0.026287 7 H 0.024421 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.053781 2 C 0.564605 3 O -0.510824 Electronic spatial extent (au): = 168.3970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8462 Y= 1.4122 Z= 0.0001 Tot= 3.1773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.4451 YY= -17.6773 ZZ= -17.8530 XY= 1.0308 XZ= -0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4533 YY= 1.3145 ZZ= 1.1388 XY= 1.0308 XZ= -0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4820 YYY= -0.3378 ZZZ= 0.0017 XYY= 0.9773 XXY= 0.8967 XXZ= 0.0001 XZZ= 0.6539 YZZ= 0.2435 YYZ= -0.0013 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -151.1613 YYYY= -39.3119 ZZZZ= -22.4492 XXXY= -1.5611 XXXZ= 0.0005 YYYX= 0.7922 YYYZ= 0.0015 ZZZX= -0.0029 ZZZY= -0.0003 XXYY= -31.4858 XXZZ= -26.0512 YYZZ= -11.1869 XXYZ= -0.0014 YYXZ= 0.0018 ZZXY= -1.1898 N-N= 6.934560393536D+01 E-N=-4.975389527909D+02 KE= 1.524677372260D+02 Exact polarizability: 27.939 -2.086 24.540 0.000 0.000 17.018 Approx polarizability: 23.368 -3.931 20.950 0.000 0.000 15.651 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.4004 -3.1220 0.0015 0.0016 0.0018 4.2368 Low frequencies --- 146.9876 514.0652 797.4379 Diagonal vibrational polarizability: 2.2711686 1.4792555 0.8213702 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 -- 146.9872 514.0652 797.4379 Red. masses -- 1.2423 2.5886 1.1282 Frc consts -- 0.0158 0.4030 0.4227 IR Inten -- 0.5057 13.1431 0.9890 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.17 -0.03 0.00 0.00 0.00 -0.07 2 6 0.00 0.00 -0.11 0.02 0.21 0.00 0.00 0.00 -0.07 3 8 0.00 0.00 0.08 -0.20 -0.11 0.00 0.00 0.00 0.03 4 1 0.00 0.00 -0.31 0.22 0.19 0.00 0.00 0.00 0.64 5 1 0.28 -0.39 0.34 0.00 -0.33 0.01 0.45 0.20 0.14 6 1 -0.28 0.39 0.34 0.00 -0.33 -0.01 -0.45 -0.20 0.14 7 1 0.00 0.00 -0.44 0.75 -0.01 0.00 0.00 0.00 0.25 4 5 6 A A A Frequencies -- 925.0328 1166.6210 1168.5584 Red. masses -- 2.0679 2.1006 1.7262 Frc consts -- 1.0425 1.6844 1.3888 IR Inten -- 6.0256 21.9582 0.6746 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.02 0.00 0.03 0.19 0.00 0.00 0.00 0.14 2 6 -0.12 -0.08 0.00 -0.14 -0.20 0.00 0.00 0.00 -0.21 3 8 -0.11 0.03 0.00 0.04 0.03 0.00 0.00 0.00 0.04 4 1 -0.39 -0.05 0.00 -0.10 -0.21 0.00 0.00 0.00 0.67 5 1 0.44 0.39 -0.04 -0.03 -0.21 0.11 -0.44 -0.09 -0.11 6 1 0.44 0.39 0.04 -0.04 -0.21 -0.11 0.43 0.08 -0.11 7 1 -0.27 -0.02 0.00 0.83 0.21 0.00 0.00 0.00 -0.27 7 8 9 A A A Frequencies -- 1438.3177 1466.3502 1526.9520 Red. masses -- 1.2633 1.2303 1.0564 Frc consts -- 1.5398 1.5587 1.4512 IR Inten -- 17.7473 12.7881 17.7477 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.07 0.00 0.06 -0.01 0.00 -0.01 0.05 0.00 2 6 0.00 0.00 0.00 -0.04 -0.07 0.00 0.02 0.00 0.00 3 8 0.01 -0.02 0.00 -0.04 0.07 0.00 -0.02 0.01 0.00 4 1 -0.36 0.02 0.00 0.92 -0.16 0.00 0.03 0.00 0.00 5 1 -0.44 -0.30 -0.19 -0.12 -0.04 -0.10 0.33 -0.41 0.38 6 1 -0.44 -0.30 0.19 -0.12 -0.04 0.10 0.33 -0.41 -0.38 7 1 -0.46 0.05 0.00 -0.22 -0.02 0.00 -0.39 0.03 0.00 10 11 12 A A A Frequencies -- 1534.3935 1796.1618 2992.9518 Red. masses -- 1.0485 7.9579 1.0855 Frc consts -- 1.4544 15.1266 5.7290 IR Inten -- 10.5904 97.3512 120.1651 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 -0.06 0.02 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.02 0.56 -0.30 0.00 0.01 0.08 0.00 3 8 0.00 0.00 0.00 -0.34 0.22 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.07 -0.47 -0.18 0.00 -0.09 -0.99 0.00 5 1 -0.14 -0.45 0.06 -0.19 0.03 -0.09 -0.01 0.02 0.03 6 1 0.14 0.45 0.06 -0.19 0.03 0.09 -0.01 0.02 -0.03 7 1 0.00 0.00 0.73 0.29 0.01 0.00 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 3105.5438 3185.7280 3236.2459 Red. masses -- 1.0368 1.1006 1.1041 Frc consts -- 5.8916 6.5809 6.8132 IR Inten -- 1.7190 5.7596 5.7179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 0.00 0.09 -0.03 0.09 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 5 1 0.30 -0.20 -0.52 0.36 -0.23 -0.56 0.15 -0.09 -0.25 6 1 0.30 -0.20 0.51 -0.36 0.24 -0.56 0.15 -0.09 0.25 7 1 -0.02 0.44 0.00 0.00 0.00 0.02 0.03 -0.90 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 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 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 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 44.02621 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 31.968871 179.152934 199.939231 X 0.999663 0.025954 -0.000002 Y -0.025954 0.999663 0.000005 Z 0.000002 -0.000004 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.70932 0.48346 0.43320 Rotational constants (GHZ): 56.45308 10.07375 9.02645 Zero-point vibrational energy 149541.3 (Joules/Mol) 35.74122 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.48 739.62 1147.33 1330.91 1678.51 (Kelvin) 1681.29 2069.42 2109.75 2196.94 2207.65 2584.27 4306.18 4468.18 4583.55 4656.23 Zero-point correction= 0.056957 (Hartree/Particle) Thermal correction to Energy= 0.060841 Thermal correction to Enthalpy= 0.061785 Thermal correction to Gibbs Free Energy= 0.031968 Sum of electronic and zero-point Energies= -153.289962 Sum of electronic and thermal Energies= -153.286079 Sum of electronic and thermal Enthalpies= -153.285134 Sum of electronic and thermal Free Energies= -153.314952 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 38.178 11.000 62.755 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.273 Rotational 0.889 2.981 21.665 Vibrational 36.401 5.038 3.818 Vibration 1 0.617 1.906 2.711 Vibration 2 0.869 1.219 0.624 Q Log10(Q) Ln(Q) Total Bot 0.197608D-14 -14.704196 -33.857663 Total V=0 0.312082D+12 11.494269 26.466531 Vib (Bot) 0.142073D-25 -25.847489 -59.516044 Vib (Bot) 1 0.138069D+01 0.140096 0.322583 Vib (Bot) 2 0.315700D+00 -0.500725 -1.152962 Vib (V=0) 0.224375D+01 0.350975 0.808150 Vib (V=0) 1 0.196844D+01 0.294121 0.677239 Vib (V=0) 2 0.109133D+01 0.037955 0.087394 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.114821D+08 7.060022 16.256302 Rotational 0.121135D+05 4.083271 9.402079 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080133 -0.000046583 -0.000017547 2 6 -0.000017929 -0.000002561 0.000032225 3 8 0.000001424 0.000000463 -0.000012485 4 1 0.000012974 0.000002400 0.000016672 5 1 0.000032809 0.000018199 -0.000005187 6 1 0.000026198 0.000019645 -0.000004944 7 1 0.000024657 0.000008436 -0.000008734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080133 RMS 0.000025969 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037258 RMS 0.000019601 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 --- 0.00115 0.04583 0.05891 0.06058 0.11658 Eigenvalues --- 0.13184 0.14015 0.16605 0.23533 0.31272 Eigenvalues --- 0.32079 0.35325 0.35666 0.36688 0.83493 Angle between quadratic step and forces= 64.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045768 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84063 0.00004 0.00000 0.00013 0.00013 2.84076 R2 2.06952 -0.00002 0.00000 -0.00007 -0.00007 2.06945 R3 2.06948 -0.00001 0.00000 -0.00004 -0.00004 2.06945 R4 2.06058 0.00003 0.00000 0.00010 0.00010 2.06068 R5 2.31211 -0.00001 0.00000 0.00001 0.00001 2.31212 R6 2.09604 0.00000 0.00000 -0.00004 -0.00004 2.09600 A1 1.91714 0.00002 0.00000 0.00028 0.00028 1.91742 A2 1.91724 0.00002 0.00000 0.00018 0.00018 1.91742 A3 1.91669 -0.00002 0.00000 -0.00034 -0.00034 1.91635 A4 1.87064 0.00001 0.00000 0.00035 0.00035 1.87099 A5 1.92081 -0.00002 0.00000 -0.00021 -0.00021 1.92060 A6 1.92085 -0.00001 0.00000 -0.00024 -0.00024 1.92060 A7 2.16967 -0.00003 0.00000 -0.00023 -0.00023 2.16944 A8 2.01331 0.00004 0.00000 0.00030 0.00030 2.01361 A9 2.10021 -0.00001 0.00000 -0.00007 -0.00007 2.10013 D1 2.11407 -0.00002 0.00000 0.00044 0.00044 2.11451 D2 -1.02751 -0.00002 0.00000 0.00043 0.00043 -1.02708 D3 -2.11565 0.00002 0.00000 0.00114 0.00114 -2.11451 D4 1.02596 0.00002 0.00000 0.00112 0.00112 1.02708 D5 -0.00074 0.00000 0.00000 0.00074 0.00074 0.00000 D6 3.14087 0.00000 0.00000 0.00072 0.00072 3.14159 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000849 0.001800 YES RMS Displacement 0.000458 0.001200 YES Predicted change in Energy=-4.232212D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5032 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0951 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0951 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2235 -DE/DX = 0.0 ! ! R6 R(2,4) 1.1092 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.8441 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.8499 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.8183 -DE/DX = 0.0 ! ! A4 A(5,1,6) 107.18 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.0546 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.0564 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.313 -DE/DX = 0.0 ! ! A8 A(1,2,4) 115.3539 -DE/DX = 0.0 ! ! A9 A(3,2,4) 120.3331 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 121.1273 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -58.8718 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -121.2179 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 58.7829 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) -0.0423 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 13.7 seconds. File lengths (MBytes): RWF= 81 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 16:36:45 2019.