Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/96900/Gau-933.inp" -scrdir="/scratch/webmo-13362/96900/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 934. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-Mar-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------- #N M062X/cc-pVTZ OPT FREQ Geom=Connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- 2. Diethyl Ether (C4H10O) ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 H 2 B10 1 A9 3 D8 0 H 2 B11 1 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.51129 B2 1.4082 B3 1.4082 B4 1.51129 B5 1.08972 B6 1.08899 B7 1.08899 B8 1.0979 B9 1.0979 B10 1.0979 B11 1.0979 B12 1.08899 B13 1.08972 B14 1.08899 A1 108.61233 A2 112.72485 A3 108.61233 A4 110.48985 A5 110.19991 A6 110.19991 A7 109.77482 A8 109.77482 A9 110.70392 A10 110.70392 A11 110.19991 A12 110.48985 A13 110.19991 D1 -180. D2 180. D3 180. D4 -59.84528 D5 59.84528 D6 -58.83483 D7 58.83483 D8 120.59229 D9 -120.59229 D10 59.84528 D11 -180. D12 -59.84528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5113 estimate D2E/DX2 ! ! R2 R(1,13) 1.089 estimate D2E/DX2 ! ! R3 R(1,14) 1.0897 estimate D2E/DX2 ! ! R4 R(1,15) 1.089 estimate D2E/DX2 ! ! R5 R(2,3) 1.4082 estimate D2E/DX2 ! ! R6 R(2,11) 1.0979 estimate D2E/DX2 ! ! R7 R(2,12) 1.0979 estimate D2E/DX2 ! ! R8 R(3,4) 1.4082 estimate D2E/DX2 ! ! R9 R(4,5) 1.5113 estimate D2E/DX2 ! ! R10 R(4,9) 1.0979 estimate D2E/DX2 ! ! R11 R(4,10) 1.0979 estimate D2E/DX2 ! ! R12 R(5,6) 1.0897 estimate D2E/DX2 ! ! R13 R(5,7) 1.089 estimate D2E/DX2 ! ! R14 R(5,8) 1.089 estimate D2E/DX2 ! ! A1 A(2,1,13) 110.1999 estimate D2E/DX2 ! ! A2 A(2,1,14) 110.4899 estimate D2E/DX2 ! ! A3 A(2,1,15) 110.1999 estimate D2E/DX2 ! ! A4 A(13,1,14) 108.708 estimate D2E/DX2 ! ! A5 A(13,1,15) 108.4834 estimate D2E/DX2 ! ! A6 A(14,1,15) 108.708 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.6123 estimate D2E/DX2 ! ! A8 A(1,2,11) 110.7039 estimate D2E/DX2 ! ! A9 A(1,2,12) 110.7039 estimate D2E/DX2 ! ! A10 A(3,2,11) 109.7748 estimate D2E/DX2 ! ! A11 A(3,2,12) 109.7748 estimate D2E/DX2 ! ! A12 A(11,2,12) 107.2629 estimate D2E/DX2 ! ! A13 A(2,3,4) 112.7249 estimate D2E/DX2 ! ! A14 A(3,4,5) 108.6123 estimate D2E/DX2 ! ! A15 A(3,4,9) 109.7748 estimate D2E/DX2 ! ! A16 A(3,4,10) 109.7748 estimate D2E/DX2 ! ! A17 A(5,4,9) 110.7039 estimate D2E/DX2 ! ! A18 A(5,4,10) 110.7039 estimate D2E/DX2 ! ! A19 A(9,4,10) 107.2629 estimate D2E/DX2 ! ! A20 A(4,5,6) 110.4899 estimate D2E/DX2 ! ! A21 A(4,5,7) 110.1999 estimate D2E/DX2 ! ! A22 A(4,5,8) 110.1999 estimate D2E/DX2 ! ! A23 A(6,5,7) 108.708 estimate D2E/DX2 ! ! A24 A(6,5,8) 108.708 estimate D2E/DX2 ! ! A25 A(7,5,8) 108.4834 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 59.8453 estimate D2E/DX2 ! ! D2 D(13,1,2,11) -179.5624 estimate D2E/DX2 ! ! D3 D(13,1,2,12) -60.747 estimate D2E/DX2 ! ! D4 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D5 D(14,1,2,11) -59.4077 estimate D2E/DX2 ! ! D6 D(14,1,2,12) 59.4077 estimate D2E/DX2 ! ! D7 D(15,1,2,3) -59.8453 estimate D2E/DX2 ! ! D8 D(15,1,2,11) 60.747 estimate D2E/DX2 ! ! D9 D(15,1,2,12) 179.5624 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(11,2,3,4) 58.8348 estimate D2E/DX2 ! ! D12 D(12,2,3,4) -58.8348 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) -58.8348 estimate D2E/DX2 ! ! D15 D(2,3,4,10) 58.8348 estimate D2E/DX2 ! ! D16 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D17 D(3,4,5,7) -59.8453 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 59.8453 estimate D2E/DX2 ! ! D19 D(9,4,5,6) 59.4077 estimate D2E/DX2 ! ! D20 D(9,4,5,7) 179.5624 estimate D2E/DX2 ! ! D21 D(9,4,5,8) -60.747 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -59.4077 estimate D2E/DX2 ! ! D23 D(10,4,5,7) 60.747 estimate D2E/DX2 ! ! D24 D(10,4,5,8) -179.5624 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 73 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 1.511291 3 8 0 1.334551 0.000000 1.960736 4 6 0 1.435541 0.000000 3.365311 5 6 0 2.898695 0.000000 3.743703 6 1 0 3.012413 0.000000 4.827472 7 1 0 3.391286 -0.883707 3.340809 8 1 0 3.391286 0.883707 3.340809 9 1 0 0.928892 0.884048 3.774144 10 1 0 0.928892 -0.884048 3.774144 11 1 0 -0.522664 0.884048 1.899440 12 1 0 -0.522664 -0.884048 1.899440 13 1 0 0.513395 -0.883707 -0.376026 14 1 0 -1.020777 0.000000 -0.381447 15 1 0 0.513395 0.883707 -0.376026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511291 0.000000 3 O 2.371817 1.408201 0.000000 4 C 3.658702 2.344818 1.408201 0.000000 5 C 4.734738 3.658702 2.371817 1.511291 0.000000 6 H 5.690265 4.480144 3.321655 2.150451 1.089718 7 H 4.841773 3.953340 2.629771 2.146270 1.088994 8 H 4.841773 3.953340 2.629771 2.146270 1.088994 9 H 3.986043 2.600939 2.057801 1.097897 2.159303 10 H 3.986043 2.600939 2.057801 1.097897 2.159303 11 H 2.159303 1.097897 2.057801 2.600939 3.986043 12 H 2.159303 1.097897 2.057801 2.600939 3.986043 13 H 1.088994 2.146270 2.629771 3.953340 4.841773 14 H 1.089718 2.150451 3.321655 4.480144 5.690265 15 H 1.088994 2.146270 2.629771 3.953340 4.841773 6 7 8 9 10 6 H 0.000000 7 H 1.770494 0.000000 8 H 1.770494 1.767414 0.000000 9 H 2.496417 3.062045 2.500232 0.000000 10 H 2.496417 2.500232 3.062045 1.768095 0.000000 11 H 4.674578 4.530066 4.170917 2.370976 2.957649 12 H 4.674578 4.170917 4.530066 2.957649 2.370976 13 H 5.839728 4.700757 5.022038 4.530066 4.170917 14 H 6.587826 5.839728 5.839728 4.674578 4.674578 15 H 5.839728 5.022038 4.700757 4.170917 4.530066 11 12 13 14 15 11 H 0.000000 12 H 1.768095 0.000000 13 H 3.062045 2.500232 0.000000 14 H 2.496417 2.496417 1.770494 0.000000 15 H 2.500232 3.062045 1.767414 1.770494 0.000000 Stoichiometry C4H10O Framework group C2V[C2(O),SGV(C4H2),X(H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.367369 0.408845 2 6 0 0.000000 1.172409 -0.516395 3 8 0 0.000000 0.000000 0.263660 4 6 0 0.000000 -1.172409 -0.516395 5 6 0 0.000000 -2.367369 0.408845 6 1 0 0.000000 -3.293913 -0.164742 7 1 0 0.883707 -2.350378 1.044991 8 1 0 -0.883707 -2.350378 1.044991 9 1 0 -0.884048 -1.185488 -1.167291 10 1 0 0.884048 -1.185488 -1.167291 11 1 0 -0.884048 1.185488 -1.167291 12 1 0 0.884048 1.185488 -1.167291 13 1 0 0.883707 2.350378 1.044991 14 1 0 0.000000 3.293913 -0.164742 15 1 0 -0.883707 2.350378 1.044991 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2031167 2.2601986 2.1166371 Standard basis: CC-pVTZ (5D, 7F) There are 105 symmetry adapted cartesian basis functions of A1 symmetry. There are 59 symmetry adapted cartesian basis functions of A2 symmetry. There are 64 symmetry adapted cartesian basis functions of B1 symmetry. There are 97 symmetry adapted cartesian basis functions of B2 symmetry. There are 91 symmetry adapted basis functions of A1 symmetry. There are 55 symmetry adapted basis functions of A2 symmetry. There are 59 symmetry adapted basis functions of B1 symmetry. There are 85 symmetry adapted basis functions of B2 symmetry. 290 basis functions, 430 primitive gaussians, 325 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.6201039802 Hartrees. NAtoms= 15 NActive= 15 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 290 RedAO= T EigKep= 7.84D-04 NBF= 91 55 59 85 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 91 55 59 85 ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (B2) (B1) (A1) (B1) (A2) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -233.633835375 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0059 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (A2) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.61905 -10.57894 -10.57892 -10.52238 -10.52238 Alpha occ. eigenvalues -- -1.15789 -0.87573 -0.82081 -0.70460 -0.69020 Alpha occ. eigenvalues -- -0.56867 -0.56757 -0.51044 -0.50293 -0.46108 Alpha occ. eigenvalues -- -0.44050 -0.43583 -0.41195 -0.40251 -0.38571 Alpha occ. eigenvalues -- -0.32722 Alpha virt. eigenvalues -- 0.07216 0.09040 0.10526 0.11649 0.14227 Alpha virt. eigenvalues -- 0.14431 0.15569 0.16488 0.16861 0.17056 Alpha virt. eigenvalues -- 0.17943 0.21733 0.24477 0.25630 0.27457 Alpha virt. eigenvalues -- 0.29803 0.32624 0.34369 0.34976 0.36052 Alpha virt. eigenvalues -- 0.39003 0.39952 0.40186 0.45412 0.46689 Alpha virt. eigenvalues -- 0.48485 0.49787 0.49868 0.50816 0.51291 Alpha virt. eigenvalues -- 0.51405 0.53030 0.53087 0.53803 0.53825 Alpha virt. eigenvalues -- 0.55328 0.56978 0.58699 0.62579 0.66207 Alpha virt. eigenvalues -- 0.67012 0.72012 0.75635 0.76781 0.81146 Alpha virt. eigenvalues -- 0.82223 0.82598 0.84942 0.90677 0.91445 Alpha virt. eigenvalues -- 0.92248 0.95131 0.99589 1.00728 1.01247 Alpha virt. eigenvalues -- 1.03993 1.05528 1.06923 1.08701 1.08990 Alpha virt. eigenvalues -- 1.10572 1.11596 1.12322 1.12702 1.13193 Alpha virt. eigenvalues -- 1.16337 1.16751 1.19562 1.20340 1.22712 Alpha virt. eigenvalues -- 1.23068 1.25327 1.27875 1.31082 1.32018 Alpha virt. eigenvalues -- 1.33774 1.34349 1.35171 1.36457 1.37258 Alpha virt. eigenvalues -- 1.40878 1.41621 1.43078 1.44883 1.47055 Alpha virt. eigenvalues -- 1.48081 1.51780 1.52536 1.57506 1.57952 Alpha virt. eigenvalues -- 1.61174 1.65015 1.78498 1.78567 1.98500 Alpha virt. eigenvalues -- 2.02737 2.06620 2.08938 2.20466 2.23506 Alpha virt. eigenvalues -- 2.25499 2.28918 2.32304 2.34809 2.34868 Alpha virt. eigenvalues -- 2.36622 2.40366 2.44699 2.47598 2.47836 Alpha virt. eigenvalues -- 2.51602 2.52359 2.56217 2.57539 2.63983 Alpha virt. eigenvalues -- 2.64995 2.68835 2.78493 2.79042 2.79636 Alpha virt. eigenvalues -- 2.80733 2.81991 2.83548 2.84292 2.87225 Alpha virt. eigenvalues -- 2.87740 2.90764 2.92912 2.94434 2.95595 Alpha virt. eigenvalues -- 2.99410 2.99994 3.01097 3.01532 3.03233 Alpha virt. eigenvalues -- 3.04631 3.07558 3.08703 3.09868 3.09969 Alpha virt. eigenvalues -- 3.10969 3.11565 3.11902 3.17996 3.18582 Alpha virt. eigenvalues -- 3.20105 3.22365 3.22550 3.24464 3.29845 Alpha virt. eigenvalues -- 3.30487 3.32625 3.33801 3.38017 3.38901 Alpha virt. eigenvalues -- 3.41577 3.41703 3.41976 3.43818 3.46899 Alpha virt. eigenvalues -- 3.47167 3.47789 3.49099 3.51200 3.52946 Alpha virt. eigenvalues -- 3.56716 3.60793 3.60825 3.62245 3.62846 Alpha virt. eigenvalues -- 3.69983 3.74810 3.75758 3.76511 3.77330 Alpha virt. eigenvalues -- 3.79111 3.79387 3.80114 3.82899 3.83305 Alpha virt. eigenvalues -- 3.84878 3.86380 3.93679 3.95305 3.96263 Alpha virt. eigenvalues -- 3.97276 4.01040 4.01193 4.02243 4.02424 Alpha virt. eigenvalues -- 4.03357 4.04091 4.04377 4.04715 4.09346 Alpha virt. eigenvalues -- 4.10587 4.12767 4.15267 4.15717 4.19046 Alpha virt. eigenvalues -- 4.19228 4.24265 4.28242 4.29051 4.30067 Alpha virt. eigenvalues -- 4.36846 4.37226 4.39918 4.41555 4.47412 Alpha virt. eigenvalues -- 4.47511 4.59467 4.60714 4.67247 4.74777 Alpha virt. eigenvalues -- 4.75983 4.76764 4.76773 4.80161 4.81036 Alpha virt. eigenvalues -- 4.82843 4.84713 4.85703 4.91019 4.91524 Alpha virt. eigenvalues -- 4.95603 4.97309 4.97333 5.04454 5.13400 Alpha virt. eigenvalues -- 5.15499 5.17132 5.24769 5.24803 5.27497 Alpha virt. eigenvalues -- 5.27898 5.28753 5.29812 5.32673 5.34132 Alpha virt. eigenvalues -- 5.35162 5.38408 5.43803 5.45975 5.48964 Alpha virt. eigenvalues -- 5.49624 5.50481 5.64660 5.75597 5.77687 Alpha virt. eigenvalues -- 5.79128 5.80182 5.82877 5.83166 6.01695 Alpha virt. eigenvalues -- 6.08962 6.18810 6.32323 6.44907 6.79212 Alpha virt. eigenvalues -- 6.85248 7.01746 7.34735 7.38404 10.82284 Alpha virt. eigenvalues -- 12.44062 12.94064 13.44086 13.68394 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.905568 0.338369 -0.048896 0.005730 -0.000276 0.000006 2 C 0.338369 4.745282 0.330425 -0.059673 0.005730 -0.000374 3 O -0.048896 0.330425 7.917111 0.330425 -0.048896 0.003991 4 C 0.005730 -0.059673 0.330425 4.745282 0.338369 -0.037337 5 C -0.000276 0.005730 -0.048896 0.338369 4.905568 0.387860 6 H 0.000006 -0.000374 0.003991 -0.037337 0.387860 0.614014 7 H -0.000019 -0.000014 0.003392 -0.036283 0.400075 -0.031935 8 H -0.000019 -0.000014 0.003392 -0.036283 0.400075 -0.031935 9 H 0.000440 -0.011530 -0.053735 0.396578 -0.032451 -0.000866 10 H 0.000440 -0.011530 -0.053735 0.396578 -0.032451 -0.000866 11 H -0.032451 0.396578 -0.053735 -0.011530 0.000440 0.000063 12 H -0.032451 0.396578 -0.053735 -0.011530 0.000440 0.000063 13 H 0.400075 -0.036283 0.003392 -0.000014 -0.000019 0.000004 14 H 0.387860 -0.037337 0.003991 -0.000374 0.000006 -0.000001 15 H 0.400075 -0.036283 0.003392 -0.000014 -0.000019 0.000004 7 8 9 10 11 12 1 C -0.000019 -0.000019 0.000440 0.000440 -0.032451 -0.032451 2 C -0.000014 -0.000014 -0.011530 -0.011530 0.396578 0.396578 3 O 0.003392 0.003392 -0.053735 -0.053735 -0.053735 -0.053735 4 C -0.036283 -0.036283 0.396578 0.396578 -0.011530 -0.011530 5 C 0.400075 0.400075 -0.032451 -0.032451 0.000440 0.000440 6 H -0.031935 -0.031935 -0.000866 -0.000866 0.000063 0.000063 7 H 0.589288 -0.036945 0.010536 -0.012848 0.000322 -0.000503 8 H -0.036945 0.589288 -0.012848 0.010536 -0.000503 0.000322 9 H 0.010536 -0.012848 0.699930 -0.089954 0.023129 -0.009460 10 H -0.012848 0.010536 -0.089954 0.699930 -0.009460 0.023129 11 H 0.000322 -0.000503 0.023129 -0.009460 0.699930 -0.089954 12 H -0.000503 0.000322 -0.009460 0.023129 -0.089954 0.699930 13 H 0.000093 -0.000042 0.000322 -0.000503 0.010536 -0.012848 14 H 0.000004 0.000004 0.000063 0.000063 -0.000866 -0.000866 15 H -0.000042 0.000093 -0.000503 0.000322 -0.012848 0.010536 13 14 15 1 C 0.400075 0.387860 0.400075 2 C -0.036283 -0.037337 -0.036283 3 O 0.003392 0.003991 0.003392 4 C -0.000014 -0.000374 -0.000014 5 C -0.000019 0.000006 -0.000019 6 H 0.000004 -0.000001 0.000004 7 H 0.000093 0.000004 -0.000042 8 H -0.000042 0.000004 0.000093 9 H 0.000322 0.000063 -0.000503 10 H -0.000503 0.000063 0.000322 11 H 0.010536 -0.000866 -0.012848 12 H -0.012848 -0.000866 0.010536 13 H 0.589288 -0.031935 -0.036945 14 H -0.031935 0.614014 -0.031935 15 H -0.036945 -0.031935 0.589288 Mulliken charges: 1 1 C -0.324450 2 C -0.019922 3 O -0.286779 4 C -0.019922 5 C -0.324450 6 H 0.097306 7 H 0.114879 8 H 0.114879 9 H 0.080349 10 H 0.080349 11 H 0.080349 12 H 0.080349 13 H 0.114879 14 H 0.097306 15 H 0.114879 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002614 2 C 0.140775 3 O -0.286779 4 C 0.140775 5 C 0.002614 Electronic spatial extent (au): = 626.4345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.1054 Tot= 1.1054 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1349 YY= -30.8547 ZZ= -33.8467 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5228 YY= 1.7574 ZZ= -1.2346 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.3955 XYY= 0.0000 XXY= 0.0000 XXZ= 0.7810 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.1884 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -62.7328 YYYY= -692.7951 ZZZZ= -114.5866 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -127.6176 XXZZ= -26.4991 YYZZ= -134.2552 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.906201039802D+02 E-N=-9.251136551815D+02 KE= 2.322590550939D+02 Symmetry A1 KE= 1.417143194670D+02 Symmetry A2 KE= 4.120865641155D+00 Symmetry B1 KE= 8.508234590739D+00 Symmetry B2 KE= 7.791563539495D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000338485 0.000000000 0.000065122 2 6 0.000167656 0.000000000 0.000118960 3 8 -0.000095869 0.000000000 0.000074230 4 6 -0.000073194 0.000000000 -0.000192101 5 6 -0.000147796 0.000000000 0.000311399 6 1 0.000021307 0.000000000 -0.000173661 7 1 0.000050010 0.000105667 -0.000043950 8 1 0.000050010 -0.000105667 -0.000043950 9 1 0.000040884 -0.000034524 0.000010063 10 1 0.000040884 0.000034524 0.000010063 11 1 0.000000494 -0.000034524 -0.000042102 12 1 0.000000494 0.000034524 -0.000042102 13 1 0.000055071 0.000105667 -0.000037413 14 1 0.000173464 0.000000000 0.000022852 15 1 0.000055071 -0.000105667 -0.000037413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338485 RMS 0.000102450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170489 RMS 0.000052953 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00617 0.00617 0.01583 0.01583 0.05359 Eigenvalues --- 0.05359 0.05797 0.05797 0.05839 0.05839 Eigenvalues --- 0.05932 0.05932 0.11355 0.11355 0.13732 Eigenvalues --- 0.13732 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21954 0.21954 0.25000 Eigenvalues --- 0.31221 0.31221 0.33916 0.33916 0.33916 Eigenvalues --- 0.33916 0.34845 0.34845 0.34929 0.34929 Eigenvalues --- 0.34929 0.34929 0.44288 0.44288 RFO step: Lambda=-1.08147402D-06 EMin= 6.16595755D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031908 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 1.73D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85593 -0.00001 0.00000 -0.00004 -0.00004 2.85588 R2 2.05790 -0.00005 0.00000 -0.00013 -0.00013 2.05777 R3 2.05927 -0.00017 0.00000 -0.00049 -0.00049 2.05878 R4 2.05790 -0.00005 0.00000 -0.00013 -0.00013 2.05777 R5 2.66111 -0.00012 0.00000 -0.00028 -0.00028 2.66084 R6 2.07472 -0.00004 0.00000 -0.00013 -0.00013 2.07460 R7 2.07472 -0.00004 0.00000 -0.00013 -0.00013 2.07460 R8 2.66111 -0.00012 0.00000 -0.00028 -0.00028 2.66084 R9 2.85593 -0.00001 0.00000 -0.00004 -0.00004 2.85588 R10 2.07472 -0.00004 0.00000 -0.00013 -0.00013 2.07460 R11 2.07472 -0.00004 0.00000 -0.00013 -0.00013 2.07460 R12 2.05927 -0.00017 0.00000 -0.00049 -0.00049 2.05878 R13 2.05790 -0.00005 0.00000 -0.00013 -0.00013 2.05777 R14 2.05790 -0.00005 0.00000 -0.00013 -0.00013 2.05777 A1 1.92335 0.00005 0.00000 0.00016 0.00016 1.92351 A2 1.92841 0.00006 0.00000 0.00065 0.00065 1.92906 A3 1.92335 0.00005 0.00000 0.00016 0.00016 1.92351 A4 1.89731 -0.00002 0.00000 0.00014 0.00014 1.89745 A5 1.89339 -0.00011 0.00000 -0.00127 -0.00127 1.89212 A6 1.89731 -0.00002 0.00000 0.00014 0.00014 1.89745 A7 1.89564 0.00002 0.00000 0.00010 0.00010 1.89574 A8 1.93215 -0.00003 0.00000 -0.00026 -0.00026 1.93189 A9 1.93215 -0.00003 0.00000 -0.00026 -0.00026 1.93189 A10 1.91593 0.00002 0.00000 0.00022 0.00022 1.91615 A11 1.91593 0.00002 0.00000 0.00022 0.00022 1.91615 A12 1.87209 0.00001 0.00000 -0.00002 -0.00002 1.87207 A13 1.96742 -0.00001 0.00000 -0.00005 -0.00005 1.96737 A14 1.89564 0.00002 0.00000 0.00010 0.00010 1.89574 A15 1.91593 0.00002 0.00000 0.00022 0.00022 1.91615 A16 1.91593 0.00002 0.00000 0.00022 0.00022 1.91615 A17 1.93215 -0.00003 0.00000 -0.00026 -0.00026 1.93189 A18 1.93215 -0.00003 0.00000 -0.00026 -0.00026 1.93189 A19 1.87209 0.00001 0.00000 -0.00002 -0.00002 1.87207 A20 1.92841 0.00006 0.00000 0.00065 0.00065 1.92906 A21 1.92335 0.00005 0.00000 0.00016 0.00016 1.92351 A22 1.92335 0.00005 0.00000 0.00016 0.00016 1.92351 A23 1.89731 -0.00002 0.00000 0.00014 0.00014 1.89745 A24 1.89731 -0.00002 0.00000 0.00014 0.00014 1.89745 A25 1.89339 -0.00011 0.00000 -0.00127 -0.00127 1.89212 D1 1.04450 -0.00004 0.00000 -0.00069 -0.00069 1.04381 D2 -3.13396 -0.00003 0.00000 -0.00051 -0.00051 -3.13447 D3 -1.06024 -0.00005 0.00000 -0.00087 -0.00087 -1.06110 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.03686 0.00001 0.00000 0.00018 0.00018 -1.03668 D6 1.03686 -0.00001 0.00000 -0.00018 -0.00018 1.03668 D7 -1.04450 0.00004 0.00000 0.00069 0.00069 -1.04381 D8 1.06024 0.00005 0.00000 0.00087 0.00087 1.06110 D9 3.13396 0.00003 0.00000 0.00051 0.00051 3.13447 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.02686 0.00002 0.00000 0.00012 0.00012 1.02698 D12 -1.02686 -0.00002 0.00000 -0.00012 -0.00012 -1.02698 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.02686 -0.00002 0.00000 -0.00012 -0.00012 -1.02698 D15 1.02686 0.00002 0.00000 0.00012 0.00012 1.02698 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04450 0.00004 0.00000 0.00069 0.00069 -1.04381 D18 1.04450 -0.00004 0.00000 -0.00069 -0.00069 1.04381 D19 1.03686 -0.00001 0.00000 -0.00018 -0.00018 1.03668 D20 3.13396 0.00003 0.00000 0.00051 0.00051 3.13447 D21 -1.06024 -0.00005 0.00000 -0.00087 -0.00087 -1.06110 D22 -1.03686 0.00001 0.00000 0.00018 0.00018 -1.03668 D23 1.06024 0.00005 0.00000 0.00087 0.00087 1.06110 D24 -3.13396 -0.00003 0.00000 -0.00051 -0.00051 -3.13447 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000873 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-5.407946D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5113 -DE/DX = 0.0 ! ! R2 R(1,13) 1.089 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0897 -DE/DX = -0.0002 ! ! R4 R(1,15) 1.089 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4082 -DE/DX = -0.0001 ! ! R6 R(2,11) 1.0979 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0979 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4082 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.5113 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0979 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0979 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0897 -DE/DX = -0.0002 ! ! R13 R(5,7) 1.089 -DE/DX = 0.0 ! ! R14 R(5,8) 1.089 -DE/DX = 0.0 ! ! A1 A(2,1,13) 110.1999 -DE/DX = 0.0 ! ! A2 A(2,1,14) 110.4899 -DE/DX = 0.0001 ! ! A3 A(2,1,15) 110.1999 -DE/DX = 0.0 ! ! A4 A(13,1,14) 108.708 -DE/DX = 0.0 ! ! A5 A(13,1,15) 108.4834 -DE/DX = -0.0001 ! ! A6 A(14,1,15) 108.708 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.6123 -DE/DX = 0.0 ! ! A8 A(1,2,11) 110.7039 -DE/DX = 0.0 ! ! A9 A(1,2,12) 110.7039 -DE/DX = 0.0 ! ! A10 A(3,2,11) 109.7748 -DE/DX = 0.0 ! ! A11 A(3,2,12) 109.7748 -DE/DX = 0.0 ! ! A12 A(11,2,12) 107.2629 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.7249 -DE/DX = 0.0 ! ! A14 A(3,4,5) 108.6123 -DE/DX = 0.0 ! ! A15 A(3,4,9) 109.7748 -DE/DX = 0.0 ! ! A16 A(3,4,10) 109.7748 -DE/DX = 0.0 ! ! A17 A(5,4,9) 110.7039 -DE/DX = 0.0 ! ! A18 A(5,4,10) 110.7039 -DE/DX = 0.0 ! ! A19 A(9,4,10) 107.2629 -DE/DX = 0.0 ! ! A20 A(4,5,6) 110.4899 -DE/DX = 0.0001 ! ! A21 A(4,5,7) 110.1999 -DE/DX = 0.0 ! ! A22 A(4,5,8) 110.1999 -DE/DX = 0.0 ! ! A23 A(6,5,7) 108.708 -DE/DX = 0.0 ! ! A24 A(6,5,8) 108.708 -DE/DX = 0.0 ! ! A25 A(7,5,8) 108.4834 -DE/DX = -0.0001 ! ! D1 D(13,1,2,3) 59.8453 -DE/DX = 0.0 ! ! D2 D(13,1,2,11) -179.5624 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) -60.747 -DE/DX = -0.0001 ! ! D4 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D5 D(14,1,2,11) -59.4077 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 59.4077 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -59.8453 -DE/DX = 0.0 ! ! D8 D(15,1,2,11) 60.747 -DE/DX = 0.0001 ! ! D9 D(15,1,2,12) 179.5624 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 58.8348 -DE/DX = 0.0 ! ! D12 D(12,2,3,4) -58.8348 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -58.8348 -DE/DX = 0.0 ! ! D15 D(2,3,4,10) 58.8348 -DE/DX = 0.0 ! ! D16 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,7) -59.8453 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 59.8453 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 59.4077 -DE/DX = 0.0 ! ! D20 D(9,4,5,7) 179.5624 -DE/DX = 0.0 ! ! D21 D(9,4,5,8) -60.747 -DE/DX = -0.0001 ! ! D22 D(10,4,5,6) -59.4077 -DE/DX = 0.0 ! ! D23 D(10,4,5,7) 60.747 -DE/DX = 0.0001 ! ! D24 D(10,4,5,8) -179.5624 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.511291 3 8 0 1.334551 0.000000 1.960736 4 6 0 1.435541 0.000000 3.365311 5 6 0 2.898695 0.000000 3.743703 6 1 0 3.012413 0.000000 4.827472 7 1 0 3.391286 -0.883707 3.340809 8 1 0 3.391286 0.883707 3.340809 9 1 0 0.928892 0.884048 3.774144 10 1 0 0.928892 -0.884048 3.774144 11 1 0 -0.522664 0.884048 1.899440 12 1 0 -0.522664 -0.884048 1.899440 13 1 0 0.513395 -0.883707 -0.376026 14 1 0 -1.020777 0.000000 -0.381447 15 1 0 0.513395 0.883707 -0.376026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511291 0.000000 3 O 2.371817 1.408201 0.000000 4 C 3.658702 2.344818 1.408201 0.000000 5 C 4.734738 3.658702 2.371817 1.511291 0.000000 6 H 5.690265 4.480144 3.321655 2.150451 1.089718 7 H 4.841773 3.953340 2.629771 2.146270 1.088994 8 H 4.841773 3.953340 2.629771 2.146270 1.088994 9 H 3.986043 2.600939 2.057801 1.097897 2.159303 10 H 3.986043 2.600939 2.057801 1.097897 2.159303 11 H 2.159303 1.097897 2.057801 2.600939 3.986043 12 H 2.159303 1.097897 2.057801 2.600939 3.986043 13 H 1.088994 2.146270 2.629771 3.953340 4.841773 14 H 1.089718 2.150451 3.321655 4.480144 5.690265 15 H 1.088994 2.146270 2.629771 3.953340 4.841773 6 7 8 9 10 6 H 0.000000 7 H 1.770494 0.000000 8 H 1.770494 1.767414 0.000000 9 H 2.496417 3.062045 2.500232 0.000000 10 H 2.496417 2.500232 3.062045 1.768095 0.000000 11 H 4.674578 4.530066 4.170917 2.370976 2.957649 12 H 4.674578 4.170917 4.530066 2.957649 2.370976 13 H 5.839728 4.700757 5.022038 4.530066 4.170917 14 H 6.587826 5.839728 5.839728 4.674578 4.674578 15 H 5.839728 5.022038 4.700757 4.170917 4.530066 11 12 13 14 15 11 H 0.000000 12 H 1.768095 0.000000 13 H 3.062045 2.500232 0.000000 14 H 2.496417 2.496417 1.770494 0.000000 15 H 2.500232 3.062045 1.767414 1.770494 0.000000 Stoichiometry C4H10O Framework group C2V[C2(O),SGV(C4H2),X(H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.367369 0.408845 2 6 0 0.000000 1.172409 -0.516395 3 8 0 0.000000 0.000000 0.263660 4 6 0 0.000000 -1.172409 -0.516395 5 6 0 0.000000 -2.367369 0.408845 6 1 0 0.000000 -3.293913 -0.164742 7 1 0 0.883707 -2.350378 1.044991 8 1 0 -0.883707 -2.350378 1.044991 9 1 0 -0.884048 -1.185488 -1.167291 10 1 0 0.884048 -1.185488 -1.167291 11 1 0 -0.884048 1.185488 -1.167291 12 1 0 0.884048 1.185488 -1.167291 13 1 0 0.883707 2.350378 1.044991 14 1 0 0.000000 3.293913 -0.164742 15 1 0 -0.883707 2.350378 1.044991 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2031167 2.2601986 2.1166371 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 H,4,B9,3,A8,2,D7,0 H,2,B10,1,A9,3,D8,0 H,2,B11,1,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.5112905 B2=1.40820058 B3=1.40820058 B4=1.5112905 B5=1.08971847 B6=1.08899402 B7=1.08899402 B8=1.09789677 B9=1.09789677 B10=1.09789677 B11=1.09789677 B12=1.08899402 B13=1.08971847 B14=1.08899402 A1=108.6123342 A2=112.7248543 A3=108.6123342 A4=110.4898533 A5=110.1999066 A6=110.1999066 A7=109.774817 A8=109.774817 A9=110.70392381 A10=110.70392381 A11=110.1999066 A12=110.4898533 A13=110.1999066 D1=180. D2=180. D3=180. D4=-59.84528409 D5=59.84528409 D6=-58.83483169 D7=58.83483169 D8=120.59228554 D9=-120.59228554 D10=59.84528409 D11=180. D12=-59.84528409 1\1\GINC-COMPUTE-0-15\FOpt\RM062X\CC-pVTZ\C4H10O1\ZDANOVSKAIA\24-Mar-2 017\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\2. Diethyl Ether ( C4H10O)\\0,1\C,0.,0.,0.\C,0.,0.,1.511290501\O,1.3345513042,0.,1.960736 4885\C,1.4355409727,0.,3.3653111451\C,2.8986945329,0.,3.7437033196\H,3 .0124127196,0.,4.8274719809\H,3.3912857831,-0.8837069028,3.3408088651\ H,3.3912857831,0.8837069028,3.3408088651\H,0.9288920159,0.8840476245,3 .7741435729\H,0.9288920159,-0.8840476245,3.7741435729\H,-0.5226636588, 0.8840476245,1.8994397239\H,-0.5226636588,-0.8840476245,1.8994397239\H ,0.5133950947,-0.8837069028,-0.3760260071\H,-1.0207765497,0.,-0.381446 684\H,0.5133950947,0.8837069028,-0.3760260071\\Version=EM64L-G09RevD.0 1\State=1-A1\HF=-233.6338354\RMSD=7.364e-09\RMSF=1.025e-04\Dipole=-0.3 438815,0.,0.2662624\Quadrupole=-0.0841298,-0.3887018,0.4728317,0.,1.07 68196,0.\PG=C02V [C2(O1),SGV(C4H2),X(H8)]\\@ IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 4 minutes 7.3 seconds. File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 24 17:28:07 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/96900/Gau-934.chk" ------------------------- 2. Diethyl Ether (C4H10O) ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,0. C,0,0.,0.,1.511290501 O,0,1.3345513042,0.,1.9607364885 C,0,1.4355409727,0.,3.3653111451 C,0,2.8986945329,0.,3.7437033196 H,0,3.0124127195,0.,4.8274719809 H,0,3.3912857831,-0.8837069028,3.3408088651 H,0,3.3912857831,0.8837069028,3.3408088651 H,0,0.9288920159,0.8840476245,3.7741435729 H,0,0.9288920159,-0.8840476245,3.7741435729 H,0,-0.5226636588,0.8840476245,1.8994397239 H,0,-0.5226636588,-0.8840476245,1.8994397239 H,0,0.5133950947,-0.8837069028,-0.3760260071 H,0,-1.0207765497,0.,-0.381446684 H,0,0.5133950947,0.8837069028,-0.3760260071 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5113 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.089 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.089 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4082 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.0979 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.0979 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4082 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5113 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0979 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0979 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0897 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.089 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.089 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 110.1999 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 110.4899 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 110.1999 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 108.708 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 108.4834 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 108.708 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.6123 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 110.7039 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 110.7039 calculate D2E/DX2 analytically ! ! A10 A(3,2,11) 109.7748 calculate D2E/DX2 analytically ! ! A11 A(3,2,12) 109.7748 calculate D2E/DX2 analytically ! ! A12 A(11,2,12) 107.2629 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.7249 calculate D2E/DX2 analytically ! ! A14 A(3,4,5) 108.6123 calculate D2E/DX2 analytically ! ! A15 A(3,4,9) 109.7748 calculate D2E/DX2 analytically ! ! A16 A(3,4,10) 109.7748 calculate D2E/DX2 analytically ! ! A17 A(5,4,9) 110.7039 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 110.7039 calculate D2E/DX2 analytically ! ! A19 A(9,4,10) 107.2629 calculate D2E/DX2 analytically ! ! A20 A(4,5,6) 110.4899 calculate D2E/DX2 analytically ! ! A21 A(4,5,7) 110.1999 calculate D2E/DX2 analytically ! ! A22 A(4,5,8) 110.1999 calculate D2E/DX2 analytically ! ! A23 A(6,5,7) 108.708 calculate D2E/DX2 analytically ! ! A24 A(6,5,8) 108.708 calculate D2E/DX2 analytically ! ! A25 A(7,5,8) 108.4834 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 59.8453 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,11) -179.5624 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,12) -60.747 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,11) -59.4077 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,12) 59.4077 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) -59.8453 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,11) 60.747 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,12) 179.5624 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 58.8348 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,4) -58.8348 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) -58.8348 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,10) 58.8348 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,7) -59.8453 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 59.8453 calculate D2E/DX2 analytically ! ! D19 D(9,4,5,6) 59.4077 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,7) 179.5624 calculate D2E/DX2 analytically ! ! D21 D(9,4,5,8) -60.747 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -59.4077 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,7) 60.747 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,8) -179.5624 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.511291 3 8 0 1.334551 0.000000 1.960736 4 6 0 1.435541 0.000000 3.365311 5 6 0 2.898695 0.000000 3.743703 6 1 0 3.012413 0.000000 4.827472 7 1 0 3.391286 -0.883707 3.340809 8 1 0 3.391286 0.883707 3.340809 9 1 0 0.928892 0.884048 3.774144 10 1 0 0.928892 -0.884048 3.774144 11 1 0 -0.522664 0.884048 1.899440 12 1 0 -0.522664 -0.884048 1.899440 13 1 0 0.513395 -0.883707 -0.376026 14 1 0 -1.020777 0.000000 -0.381447 15 1 0 0.513395 0.883707 -0.376026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511291 0.000000 3 O 2.371817 1.408201 0.000000 4 C 3.658702 2.344818 1.408201 0.000000 5 C 4.734738 3.658702 2.371817 1.511291 0.000000 6 H 5.690265 4.480144 3.321655 2.150451 1.089718 7 H 4.841773 3.953340 2.629771 2.146270 1.088994 8 H 4.841773 3.953340 2.629771 2.146270 1.088994 9 H 3.986043 2.600939 2.057801 1.097897 2.159303 10 H 3.986043 2.600939 2.057801 1.097897 2.159303 11 H 2.159303 1.097897 2.057801 2.600939 3.986043 12 H 2.159303 1.097897 2.057801 2.600939 3.986043 13 H 1.088994 2.146270 2.629771 3.953340 4.841773 14 H 1.089718 2.150451 3.321655 4.480144 5.690265 15 H 1.088994 2.146270 2.629771 3.953340 4.841773 6 7 8 9 10 6 H 0.000000 7 H 1.770494 0.000000 8 H 1.770494 1.767414 0.000000 9 H 2.496417 3.062045 2.500232 0.000000 10 H 2.496417 2.500232 3.062045 1.768095 0.000000 11 H 4.674578 4.530066 4.170917 2.370976 2.957649 12 H 4.674578 4.170917 4.530066 2.957649 2.370976 13 H 5.839728 4.700757 5.022038 4.530066 4.170917 14 H 6.587826 5.839728 5.839728 4.674578 4.674578 15 H 5.839728 5.022038 4.700757 4.170917 4.530066 11 12 13 14 15 11 H 0.000000 12 H 1.768095 0.000000 13 H 3.062045 2.500232 0.000000 14 H 2.496417 2.496417 1.770494 0.000000 15 H 2.500232 3.062045 1.767414 1.770494 0.000000 Stoichiometry C4H10O Framework group C2V[C2(O),SGV(C4H2),X(H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.367369 0.408845 2 6 0 0.000000 1.172409 -0.516395 3 8 0 0.000000 0.000000 0.263660 4 6 0 0.000000 -1.172409 -0.516395 5 6 0 0.000000 -2.367369 0.408845 6 1 0 0.000000 -3.293913 -0.164742 7 1 0 0.883707 -2.350378 1.044991 8 1 0 -0.883707 -2.350378 1.044991 9 1 0 -0.884048 -1.185488 -1.167291 10 1 0 0.884048 -1.185488 -1.167291 11 1 0 -0.884048 1.185488 -1.167291 12 1 0 0.884048 1.185488 -1.167291 13 1 0 0.883707 2.350378 1.044991 14 1 0 0.000000 3.293913 -0.164742 15 1 0 -0.883707 2.350378 1.044991 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2031167 2.2601986 2.1166371 Standard basis: CC-pVTZ (5D, 7F) There are 105 symmetry adapted cartesian basis functions of A1 symmetry. There are 59 symmetry adapted cartesian basis functions of A2 symmetry. There are 64 symmetry adapted cartesian basis functions of B1 symmetry. There are 97 symmetry adapted cartesian basis functions of B2 symmetry. There are 91 symmetry adapted basis functions of A1 symmetry. There are 55 symmetry adapted basis functions of A2 symmetry. There are 59 symmetry adapted basis functions of B1 symmetry. There are 85 symmetry adapted basis functions of B2 symmetry. 290 basis functions, 430 primitive gaussians, 325 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.6201039802 Hartrees. NAtoms= 15 NActive= 15 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 290 RedAO= T EigKep= 7.84D-04 NBF= 91 55 59 85 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 91 55 59 85 Initial guess from the checkpoint file: "/scratch/webmo-13362/96900/Gau-934.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (A2) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) 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(RM062X) = -233.633835375 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0059 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 290 NOA= 21 NOB= 21 NVA= 269 NVB= 269 **** Warning!!: The largest alpha MO coefficient is 0.10378410D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 2.69D-14 4.76D-09 XBig12= 2.25D+01 1.65D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 2.69D-14 4.76D-09 XBig12= 1.86D+00 3.00D-01. 21 vectors produced by pass 2 Test12= 2.69D-14 4.76D-09 XBig12= 5.59D-02 4.92D-02. 21 vectors produced by pass 3 Test12= 2.69D-14 4.76D-09 XBig12= 8.34D-04 5.05D-03. 21 vectors produced by pass 4 Test12= 2.69D-14 4.76D-09 XBig12= 1.00D-05 4.61D-04. 21 vectors produced by pass 5 Test12= 2.69D-14 4.76D-09 XBig12= 8.37D-08 3.11D-05. 17 vectors produced by pass 6 Test12= 2.69D-14 4.76D-09 XBig12= 4.81D-10 3.13D-06. 7 vectors produced by pass 7 Test12= 2.69D-14 4.76D-09 XBig12= 2.79D-12 2.02D-07. 3 vectors produced by pass 8 Test12= 2.69D-14 4.76D-09 XBig12= 1.29D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 153 with 21 vectors. Isotropic polarizability for W= 0.000000 54.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B1) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (A2) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.61905 -10.57894 -10.57892 -10.52238 -10.52238 Alpha occ. eigenvalues -- -1.15789 -0.87573 -0.82081 -0.70460 -0.69020 Alpha occ. eigenvalues -- -0.56867 -0.56757 -0.51044 -0.50293 -0.46108 Alpha occ. eigenvalues -- -0.44050 -0.43583 -0.41195 -0.40251 -0.38571 Alpha occ. eigenvalues -- -0.32722 Alpha virt. eigenvalues -- 0.07216 0.09040 0.10526 0.11649 0.14227 Alpha virt. eigenvalues -- 0.14431 0.15569 0.16488 0.16861 0.17056 Alpha virt. eigenvalues -- 0.17943 0.21733 0.24477 0.25630 0.27457 Alpha virt. eigenvalues -- 0.29803 0.32624 0.34369 0.34976 0.36052 Alpha virt. eigenvalues -- 0.39004 0.39952 0.40186 0.45412 0.46689 Alpha virt. eigenvalues -- 0.48485 0.49787 0.49868 0.50816 0.51291 Alpha virt. eigenvalues -- 0.51405 0.53030 0.53087 0.53803 0.53825 Alpha virt. eigenvalues -- 0.55328 0.56978 0.58699 0.62579 0.66207 Alpha virt. eigenvalues -- 0.67012 0.72012 0.75635 0.76781 0.81146 Alpha virt. eigenvalues -- 0.82223 0.82598 0.84942 0.90677 0.91445 Alpha virt. eigenvalues -- 0.92248 0.95131 0.99589 1.00728 1.01247 Alpha virt. eigenvalues -- 1.03993 1.05528 1.06923 1.08701 1.08990 Alpha virt. eigenvalues -- 1.10572 1.11596 1.12322 1.12702 1.13193 Alpha virt. eigenvalues -- 1.16337 1.16751 1.19562 1.20340 1.22712 Alpha virt. eigenvalues -- 1.23068 1.25327 1.27875 1.31082 1.32018 Alpha virt. eigenvalues -- 1.33774 1.34349 1.35171 1.36457 1.37258 Alpha virt. eigenvalues -- 1.40878 1.41621 1.43078 1.44883 1.47055 Alpha virt. eigenvalues -- 1.48081 1.51780 1.52536 1.57506 1.57952 Alpha virt. eigenvalues -- 1.61174 1.65015 1.78498 1.78567 1.98500 Alpha virt. eigenvalues -- 2.02737 2.06620 2.08938 2.20466 2.23506 Alpha virt. eigenvalues -- 2.25499 2.28918 2.32304 2.34809 2.34868 Alpha virt. eigenvalues -- 2.36622 2.40366 2.44699 2.47598 2.47836 Alpha virt. eigenvalues -- 2.51602 2.52359 2.56217 2.57539 2.63983 Alpha virt. eigenvalues -- 2.64995 2.68835 2.78493 2.79042 2.79636 Alpha virt. eigenvalues -- 2.80733 2.81991 2.83548 2.84292 2.87225 Alpha virt. eigenvalues -- 2.87740 2.90764 2.92912 2.94434 2.95595 Alpha virt. eigenvalues -- 2.99410 2.99994 3.01097 3.01532 3.03233 Alpha virt. eigenvalues -- 3.04631 3.07558 3.08703 3.09868 3.09969 Alpha virt. eigenvalues -- 3.10969 3.11565 3.11902 3.17996 3.18582 Alpha virt. eigenvalues -- 3.20105 3.22365 3.22550 3.24464 3.29845 Alpha virt. eigenvalues -- 3.30487 3.32625 3.33801 3.38017 3.38901 Alpha virt. eigenvalues -- 3.41577 3.41703 3.41976 3.43818 3.46899 Alpha virt. eigenvalues -- 3.47167 3.47789 3.49099 3.51200 3.52946 Alpha virt. eigenvalues -- 3.56716 3.60793 3.60825 3.62245 3.62846 Alpha virt. eigenvalues -- 3.69983 3.74810 3.75758 3.76511 3.77330 Alpha virt. eigenvalues -- 3.79111 3.79387 3.80114 3.82899 3.83305 Alpha virt. eigenvalues -- 3.84878 3.86380 3.93679 3.95305 3.96263 Alpha virt. eigenvalues -- 3.97276 4.01040 4.01193 4.02243 4.02424 Alpha virt. eigenvalues -- 4.03357 4.04091 4.04377 4.04715 4.09346 Alpha virt. eigenvalues -- 4.10587 4.12767 4.15267 4.15717 4.19046 Alpha virt. eigenvalues -- 4.19228 4.24265 4.28242 4.29051 4.30067 Alpha virt. eigenvalues -- 4.36846 4.37226 4.39918 4.41555 4.47412 Alpha virt. eigenvalues -- 4.47511 4.59467 4.60714 4.67247 4.74777 Alpha virt. eigenvalues -- 4.75983 4.76764 4.76773 4.80161 4.81036 Alpha virt. eigenvalues -- 4.82843 4.84713 4.85703 4.91019 4.91524 Alpha virt. eigenvalues -- 4.95603 4.97309 4.97333 5.04454 5.13400 Alpha virt. eigenvalues -- 5.15499 5.17132 5.24769 5.24803 5.27497 Alpha virt. eigenvalues -- 5.27898 5.28753 5.29812 5.32673 5.34132 Alpha virt. eigenvalues -- 5.35162 5.38408 5.43803 5.45975 5.48964 Alpha virt. eigenvalues -- 5.49624 5.50481 5.64660 5.75597 5.77687 Alpha virt. eigenvalues -- 5.79128 5.80182 5.82877 5.83166 6.01695 Alpha virt. eigenvalues -- 6.08962 6.18810 6.32323 6.44907 6.79212 Alpha virt. eigenvalues -- 6.85248 7.01746 7.34735 7.38404 10.82284 Alpha virt. eigenvalues -- 12.44062 12.94064 13.44086 13.68394 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.905568 0.338369 -0.048896 0.005730 -0.000276 0.000006 2 C 0.338369 4.745281 0.330425 -0.059673 0.005730 -0.000374 3 O -0.048896 0.330425 7.917111 0.330425 -0.048896 0.003991 4 C 0.005730 -0.059673 0.330425 4.745281 0.338369 -0.037337 5 C -0.000276 0.005730 -0.048896 0.338369 4.905568 0.387860 6 H 0.000006 -0.000374 0.003991 -0.037337 0.387860 0.614014 7 H -0.000019 -0.000014 0.003392 -0.036283 0.400075 -0.031935 8 H -0.000019 -0.000014 0.003392 -0.036283 0.400075 -0.031935 9 H 0.000440 -0.011530 -0.053735 0.396578 -0.032451 -0.000866 10 H 0.000440 -0.011530 -0.053735 0.396578 -0.032451 -0.000866 11 H -0.032451 0.396578 -0.053735 -0.011530 0.000440 0.000063 12 H -0.032451 0.396578 -0.053735 -0.011530 0.000440 0.000063 13 H 0.400075 -0.036283 0.003392 -0.000014 -0.000019 0.000004 14 H 0.387860 -0.037337 0.003991 -0.000374 0.000006 -0.000001 15 H 0.400075 -0.036283 0.003392 -0.000014 -0.000019 0.000004 7 8 9 10 11 12 1 C -0.000019 -0.000019 0.000440 0.000440 -0.032451 -0.032451 2 C -0.000014 -0.000014 -0.011530 -0.011530 0.396578 0.396578 3 O 0.003392 0.003392 -0.053735 -0.053735 -0.053735 -0.053735 4 C -0.036283 -0.036283 0.396578 0.396578 -0.011530 -0.011530 5 C 0.400075 0.400075 -0.032451 -0.032451 0.000440 0.000440 6 H -0.031935 -0.031935 -0.000866 -0.000866 0.000063 0.000063 7 H 0.589288 -0.036945 0.010536 -0.012848 0.000322 -0.000503 8 H -0.036945 0.589288 -0.012848 0.010536 -0.000503 0.000322 9 H 0.010536 -0.012848 0.699930 -0.089954 0.023129 -0.009460 10 H -0.012848 0.010536 -0.089954 0.699930 -0.009460 0.023129 11 H 0.000322 -0.000503 0.023129 -0.009460 0.699930 -0.089954 12 H -0.000503 0.000322 -0.009460 0.023129 -0.089954 0.699930 13 H 0.000093 -0.000042 0.000322 -0.000503 0.010536 -0.012848 14 H 0.000004 0.000004 0.000063 0.000063 -0.000866 -0.000866 15 H -0.000042 0.000093 -0.000503 0.000322 -0.012848 0.010536 13 14 15 1 C 0.400075 0.387860 0.400075 2 C -0.036283 -0.037337 -0.036283 3 O 0.003392 0.003991 0.003392 4 C -0.000014 -0.000374 -0.000014 5 C -0.000019 0.000006 -0.000019 6 H 0.000004 -0.000001 0.000004 7 H 0.000093 0.000004 -0.000042 8 H -0.000042 0.000004 0.000093 9 H 0.000322 0.000063 -0.000503 10 H -0.000503 0.000063 0.000322 11 H 0.010536 -0.000866 -0.012848 12 H -0.012848 -0.000866 0.010536 13 H 0.589288 -0.031935 -0.036945 14 H -0.031935 0.614014 -0.031935 15 H -0.036945 -0.031935 0.589288 Mulliken charges: 1 1 C -0.324451 2 C -0.019922 3 O -0.286779 4 C -0.019922 5 C -0.324451 6 H 0.097306 7 H 0.114879 8 H 0.114879 9 H 0.080349 10 H 0.080349 11 H 0.080349 12 H 0.080349 13 H 0.114879 14 H 0.097306 15 H 0.114879 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002614 2 C 0.140775 3 O -0.286779 4 C 0.140775 5 C 0.002614 APT charges: 1 1 C 0.017083 2 C 0.563173 3 O -0.830799 4 C 0.563173 5 C 0.017083 6 H -0.010185 7 H -0.002076 8 H -0.002076 9 H -0.075260 10 H -0.075260 11 H -0.075260 12 H -0.075260 13 H -0.002076 14 H -0.010185 15 H -0.002076 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002746 2 C 0.412654 3 O -0.830799 4 C 0.412654 5 C 0.002746 Electronic spatial extent (au): = 626.4345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.1054 Tot= 1.1054 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1349 YY= -30.8547 ZZ= -33.8467 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5228 YY= 1.7574 ZZ= -1.2346 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.3955 XYY= 0.0000 XXY= 0.0000 XXZ= 0.7810 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.1884 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -62.7328 YYYY= -692.7952 ZZZZ= -114.5866 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -127.6176 XXZZ= -26.4991 YYZZ= -134.2552 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.906201039802D+02 E-N=-9.251136517700D+02 KE= 2.322590541747D+02 Symmetry A1 KE= 1.417143191732D+02 Symmetry A2 KE= 4.120865575158D+00 Symmetry B1 KE= 8.508234118116D+00 Symmetry B2 KE= 7.791563530829D+01 Exact polarizability: 48.370 0.000 65.208 0.000 0.000 51.074 Approx polarizability: 58.621 0.000 62.400 0.000 0.000 60.518 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0007 0.0011 0.0012 17.9180 26.3522 75.6691 Low frequencies --- 125.7447 126.3740 200.3744 Diagonal vibrational polarizability: 8.6962954 5.5303361 1.8893217 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 B1 A2 A1 Frequencies -- 125.2930 126.3712 200.3744 Red. masses -- 3.4290 1.6365 2.6779 Frc consts -- 0.0317 0.0154 0.0633 IR Inten -- 4.3148 0.0000 0.6481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.00 0.00 -0.07 0.00 0.00 0.00 -0.13 0.16 2 6 0.02 0.00 0.00 0.15 0.00 0.00 0.00 0.05 -0.08 3 8 0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 4 6 0.02 0.00 0.00 -0.15 0.00 0.00 0.00 -0.05 -0.08 5 6 -0.18 0.00 0.00 0.07 0.00 0.00 0.00 0.13 0.16 6 1 -0.43 0.00 0.00 -0.09 0.00 0.00 0.00 -0.01 0.39 7 1 -0.12 -0.20 -0.07 0.24 -0.01 -0.23 0.00 0.29 0.16 8 1 -0.12 0.20 0.07 0.24 0.01 0.23 0.00 0.29 0.16 9 1 -0.06 0.19 0.10 -0.29 -0.01 0.19 0.00 -0.15 -0.08 10 1 -0.06 -0.19 -0.10 -0.29 0.01 -0.19 0.00 -0.15 -0.08 11 1 -0.06 -0.19 0.10 0.29 -0.01 -0.19 0.00 0.15 -0.08 12 1 -0.06 0.19 -0.10 0.29 0.01 0.19 0.00 0.15 -0.08 13 1 -0.12 0.20 -0.07 -0.24 -0.01 0.23 0.00 -0.29 0.16 14 1 -0.43 0.00 0.00 0.09 0.00 0.00 0.00 0.01 0.39 15 1 -0.12 -0.20 0.07 -0.24 0.01 -0.23 0.00 -0.29 0.16 4 5 6 A2 B1 B2 Frequencies -- 270.1969 275.4309 439.7437 Red. masses -- 1.1183 1.1659 2.5098 Frc consts -- 0.0481 0.0521 0.2860 IR Inten -- 0.0000 1.2786 3.1502 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.01 2 6 -0.07 0.00 0.00 -0.04 0.00 0.00 0.00 0.06 -0.18 3 8 0.00 0.00 0.00 0.09 0.00 0.00 0.00 0.16 0.00 4 6 0.07 0.00 0.00 -0.04 0.00 0.00 0.00 0.06 0.18 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 -0.01 6 1 -0.42 0.00 0.00 0.41 0.00 0.00 0.00 0.08 -0.34 7 1 0.16 -0.26 -0.22 -0.17 0.25 0.23 0.01 -0.36 -0.02 8 1 0.16 0.26 0.22 -0.17 -0.25 -0.23 -0.01 -0.36 -0.02 9 1 0.11 -0.01 -0.06 -0.10 0.04 0.08 0.01 0.03 0.17 10 1 0.11 0.01 0.06 -0.10 -0.04 -0.08 -0.01 0.03 0.17 11 1 -0.11 -0.01 0.06 -0.10 -0.04 0.08 -0.01 0.03 -0.17 12 1 -0.11 0.01 -0.06 -0.10 0.04 -0.08 0.01 0.03 -0.17 13 1 -0.16 -0.26 0.22 -0.17 -0.25 0.23 -0.01 -0.36 0.02 14 1 0.42 0.00 0.00 0.41 0.00 0.00 0.00 0.08 0.34 15 1 -0.16 0.26 -0.22 -0.17 0.25 -0.23 0.01 -0.36 0.02 7 8 9 A1 A2 B1 Frequencies -- 450.2179 820.8516 836.1956 Red. masses -- 3.3562 1.0777 1.0917 Frc consts -- 0.4008 0.4278 0.4497 IR Inten -- 0.1864 0.0000 0.5891 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.23 0.07 -0.03 0.00 0.00 -0.04 0.00 0.00 2 6 0.00 0.18 0.02 -0.05 0.00 0.00 -0.04 0.00 0.00 3 8 0.00 0.00 -0.15 0.00 0.00 0.00 0.03 0.00 0.00 4 6 0.00 -0.18 0.02 0.05 0.00 0.00 -0.04 0.00 0.00 5 6 0.00 -0.23 0.07 0.03 0.00 0.00 -0.04 0.00 0.00 6 1 0.00 -0.18 -0.02 -0.13 0.00 0.00 0.14 0.00 0.00 7 1 0.00 -0.31 0.06 -0.13 -0.22 0.22 0.13 0.22 -0.23 8 1 0.00 -0.31 0.06 -0.13 0.22 -0.22 0.13 -0.22 0.23 9 1 0.00 -0.28 0.02 -0.16 -0.14 0.28 0.15 0.17 -0.26 10 1 0.00 -0.28 0.02 -0.16 0.14 -0.28 0.15 -0.17 0.26 11 1 0.00 0.28 0.02 0.16 -0.14 -0.28 0.15 -0.17 -0.26 12 1 0.00 0.28 0.02 0.16 0.14 0.28 0.15 0.17 0.26 13 1 0.00 0.31 0.06 0.13 -0.22 -0.22 0.13 -0.22 -0.23 14 1 0.00 0.18 -0.02 0.13 0.00 0.00 0.14 0.00 0.00 15 1 0.00 0.31 0.06 0.13 0.22 0.22 0.13 0.22 0.23 10 11 12 A1 B2 A1 Frequencies -- 879.8747 961.5892 1087.9746 Red. masses -- 1.7604 1.9427 2.7643 Frc consts -- 0.8030 1.0583 1.9279 IR Inten -- 6.0013 2.7016 11.3971 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.03 0.00 0.15 0.02 0.00 0.11 0.10 2 6 0.00 -0.04 0.09 0.00 -0.06 -0.07 0.00 -0.22 -0.04 3 8 0.00 0.00 -0.14 0.00 -0.12 0.00 0.00 0.00 -0.12 4 6 0.00 0.04 0.09 0.00 -0.06 0.07 0.00 0.22 -0.04 5 6 0.00 0.10 0.03 0.00 0.15 -0.02 0.00 -0.11 0.10 6 1 0.00 0.38 -0.43 0.00 0.40 -0.42 0.00 -0.13 0.13 7 1 0.03 -0.23 -0.02 0.04 -0.09 -0.08 -0.02 -0.19 0.14 8 1 -0.03 -0.23 -0.02 -0.04 -0.09 -0.08 0.02 -0.19 0.14 9 1 0.00 -0.11 0.08 0.00 -0.21 0.07 0.02 0.36 -0.09 10 1 0.00 -0.11 0.08 0.00 -0.21 0.07 -0.02 0.36 -0.09 11 1 0.00 0.11 0.08 0.00 -0.21 -0.07 0.02 -0.36 -0.09 12 1 0.00 0.11 0.08 0.00 -0.21 -0.07 -0.02 -0.36 -0.09 13 1 0.03 0.23 -0.02 -0.04 -0.09 0.08 -0.02 0.19 0.14 14 1 0.00 -0.38 -0.43 0.00 0.40 0.42 0.00 0.13 0.13 15 1 -0.03 0.23 -0.02 0.04 -0.09 0.08 0.02 0.19 0.14 13 14 15 B2 A2 A1 Frequencies -- 1112.4159 1180.4152 1200.7469 Red. masses -- 2.0639 1.4943 2.6697 Frc consts -- 1.5048 1.2268 2.2679 IR Inten -- 1.9846 0.0000 24.6389 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.15 0.08 0.00 0.00 0.00 -0.04 0.12 2 6 0.00 -0.07 -0.14 -0.12 0.00 0.00 0.00 0.04 -0.19 3 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.17 4 6 0.00 -0.07 0.14 0.12 0.00 0.00 0.00 -0.04 -0.19 5 6 0.00 0.01 -0.15 -0.08 0.00 0.00 0.00 0.04 0.12 6 1 0.00 -0.20 0.22 0.17 0.00 0.00 0.00 0.25 -0.24 7 1 -0.04 0.38 -0.09 0.07 0.16 -0.21 0.07 -0.34 0.02 8 1 0.04 0.38 -0.09 0.07 -0.16 0.21 -0.07 -0.34 0.02 9 1 0.00 -0.04 0.15 -0.11 0.18 0.32 -0.01 -0.02 -0.17 10 1 0.00 -0.04 0.15 -0.11 -0.18 -0.32 0.01 -0.02 -0.17 11 1 0.00 -0.04 -0.15 0.11 0.18 -0.32 -0.01 0.02 -0.17 12 1 0.00 -0.04 -0.15 0.11 -0.18 0.32 0.01 0.02 -0.17 13 1 0.04 0.38 0.09 -0.07 0.16 0.21 0.07 0.34 0.02 14 1 0.00 -0.20 -0.22 -0.17 0.00 0.00 0.00 -0.25 -0.24 15 1 -0.04 0.38 0.09 -0.07 -0.16 -0.21 -0.07 0.34 0.02 16 17 18 B2 B1 A2 Frequencies -- 1207.7895 1210.1415 1310.6250 Red. masses -- 5.8550 1.6307 1.0787 Frc consts -- 5.0323 1.4070 1.0917 IR Inten -- 210.6998 11.4757 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 -0.09 0.00 0.00 -0.06 0.00 0.00 2 6 0.00 -0.27 0.16 0.13 0.00 0.00 0.01 0.00 0.00 3 8 0.00 0.42 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.27 -0.16 0.13 0.00 0.00 -0.01 0.00 0.00 5 6 0.00 0.04 0.00 -0.09 0.00 0.00 0.06 0.00 0.00 6 1 0.00 0.11 -0.12 0.18 0.00 0.00 -0.08 0.00 0.00 7 1 0.06 -0.06 -0.09 0.07 0.17 -0.21 -0.03 -0.09 0.12 8 1 -0.06 -0.06 -0.09 0.07 -0.17 0.21 -0.03 0.09 -0.12 9 1 -0.02 -0.35 -0.08 -0.12 0.11 0.34 -0.01 0.47 0.00 10 1 0.02 -0.35 -0.08 -0.12 -0.11 -0.34 -0.01 -0.47 0.00 11 1 0.02 -0.35 0.08 -0.12 -0.11 0.34 0.01 0.47 0.00 12 1 -0.02 -0.35 0.08 -0.12 0.11 -0.34 0.01 -0.47 0.00 13 1 -0.06 -0.06 0.09 0.07 -0.17 -0.21 0.03 -0.09 -0.12 14 1 0.00 0.11 0.12 0.18 0.00 0.00 0.08 0.00 0.00 15 1 0.06 -0.06 0.09 0.07 0.17 0.21 0.03 0.09 0.12 19 20 21 B1 B2 A1 Frequencies -- 1321.0289 1393.3893 1408.8145 Red. masses -- 1.1051 1.2211 1.2385 Frc consts -- 1.1363 1.3968 1.4482 IR Inten -- 5.5568 21.3080 1.2090 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.00 0.02 0.05 0.00 0.07 0.07 2 6 0.00 0.00 0.00 0.00 0.08 0.01 0.00 0.03 0.00 3 8 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.08 -0.01 0.00 -0.03 0.00 5 6 0.05 0.00 0.00 0.00 0.02 -0.05 0.00 -0.07 0.07 6 1 -0.07 0.00 0.00 0.00 -0.15 0.23 0.00 0.20 -0.36 7 1 -0.03 -0.08 0.12 -0.11 -0.15 0.11 0.13 0.31 -0.14 8 1 -0.03 0.08 -0.12 0.11 -0.15 0.11 -0.13 0.31 -0.14 9 1 -0.02 0.47 0.02 -0.01 -0.40 0.00 0.02 0.17 -0.04 10 1 -0.02 -0.47 -0.02 0.01 -0.40 0.00 -0.02 0.17 -0.04 11 1 -0.02 -0.47 0.02 0.01 -0.40 0.00 0.02 -0.17 -0.04 12 1 -0.02 0.47 -0.02 -0.01 -0.40 0.00 -0.02 -0.17 -0.04 13 1 -0.03 0.08 0.12 0.11 -0.15 -0.11 0.13 -0.31 -0.14 14 1 -0.07 0.00 0.00 0.00 -0.15 -0.23 0.00 -0.20 -0.36 15 1 -0.03 -0.08 -0.12 -0.11 -0.15 -0.11 -0.13 -0.31 -0.14 22 23 24 B2 A1 A2 Frequencies -- 1423.9924 1468.1103 1492.4924 Red. masses -- 1.3463 1.4972 1.0386 Frc consts -- 1.6084 1.9013 1.3630 IR Inten -- 46.4202 5.1736 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.04 0.00 -0.06 -0.01 0.03 0.00 0.00 2 6 0.00 -0.07 -0.02 0.00 0.12 0.05 0.02 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 4 6 0.00 -0.07 0.02 0.00 -0.12 0.05 -0.02 0.00 0.00 5 6 0.00 0.09 -0.04 0.00 0.06 -0.01 -0.03 0.00 0.00 6 1 0.00 -0.14 0.32 0.00 -0.05 0.17 0.50 0.00 0.00 7 1 -0.06 -0.33 0.06 0.05 -0.18 -0.08 0.03 -0.34 -0.07 8 1 0.06 -0.33 0.06 -0.05 -0.18 -0.08 0.03 0.34 0.07 9 1 0.00 0.26 0.03 0.07 0.42 -0.07 0.00 0.01 -0.03 10 1 0.00 0.26 0.03 -0.07 0.42 -0.07 0.00 -0.01 0.03 11 1 0.00 0.26 -0.03 0.07 -0.42 -0.07 0.00 0.01 0.03 12 1 0.00 0.26 -0.03 -0.07 -0.42 -0.07 0.00 -0.01 -0.03 13 1 0.06 -0.33 -0.06 0.05 0.18 -0.08 -0.03 -0.34 0.07 14 1 0.00 -0.14 -0.32 0.00 0.05 0.17 -0.50 0.00 0.00 15 1 -0.06 -0.33 -0.06 -0.05 0.18 -0.08 -0.03 0.34 -0.07 25 26 27 B1 B2 A1 Frequencies -- 1492.8824 1504.5113 1507.3013 Red. masses -- 1.0380 1.0508 1.0580 Frc consts -- 1.3630 1.4015 1.4163 IR Inten -- 11.9144 1.3036 4.1338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 -0.01 0.03 0.00 0.01 -0.03 2 6 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.00 0.03 0.01 3 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.02 0.00 0.00 0.00 -0.02 0.01 0.00 -0.03 0.01 5 6 -0.03 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.01 -0.03 6 1 0.50 0.00 0.00 0.00 0.10 -0.19 0.00 0.11 -0.19 7 1 0.03 -0.34 -0.07 -0.26 0.07 0.34 -0.26 0.06 0.34 8 1 0.03 0.34 0.07 0.26 0.07 0.34 0.26 0.06 0.34 9 1 0.00 0.02 -0.03 0.11 0.05 -0.15 0.10 0.07 -0.14 10 1 0.00 -0.02 0.03 -0.11 0.05 -0.15 -0.10 0.07 -0.14 11 1 0.00 -0.02 -0.03 -0.11 0.05 0.15 0.10 -0.07 -0.14 12 1 0.00 0.02 0.03 0.11 0.05 0.15 -0.10 -0.07 -0.14 13 1 0.03 0.34 -0.07 0.26 0.07 -0.34 -0.26 -0.06 0.34 14 1 0.50 0.00 0.00 0.00 0.10 0.19 0.00 -0.11 -0.19 15 1 0.03 -0.34 0.07 -0.26 0.07 -0.34 0.26 -0.06 0.34 28 29 30 B2 A1 B2 Frequencies -- 1527.3313 1545.3205 3001.3802 Red. masses -- 1.0905 1.0945 1.0549 Frc consts -- 1.4988 1.5400 5.5991 IR Inten -- 2.7428 2.3678 7.6170 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.06 0.00 -0.03 0.05 0.00 0.00 -0.05 3 8 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.00 4 6 0.00 0.00 -0.06 0.00 0.03 0.05 0.00 0.00 0.05 5 6 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.04 -0.09 0.00 -0.04 0.07 0.00 0.02 0.02 7 1 -0.10 0.03 0.14 0.08 0.00 -0.10 0.01 0.00 0.01 8 1 0.10 0.03 0.14 -0.08 0.00 -0.10 -0.01 0.00 0.01 9 1 -0.29 0.04 0.36 0.29 -0.13 -0.36 -0.41 0.00 -0.28 10 1 0.29 0.04 0.36 -0.29 -0.13 -0.36 0.41 0.00 -0.28 11 1 0.29 0.04 -0.36 0.29 0.13 -0.36 0.41 0.00 0.28 12 1 -0.29 0.04 -0.36 -0.29 0.13 -0.36 -0.41 0.00 0.28 13 1 0.10 0.03 -0.14 0.08 0.00 -0.10 -0.01 0.00 -0.01 14 1 0.00 0.04 0.09 0.00 0.04 0.07 0.00 0.02 -0.02 15 1 -0.10 0.03 -0.14 -0.08 0.00 -0.10 0.01 0.00 -0.01 31 32 33 A1 B1 A2 Frequencies -- 3009.6967 3032.6241 3035.8588 Red. masses -- 1.0553 1.1058 1.1077 Frc consts -- 5.6322 5.9919 6.0152 IR Inten -- 88.1155 93.7364 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 0.00 -0.05 0.07 0.00 0.00 0.07 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 6 0.00 0.00 -0.05 0.07 0.00 0.00 -0.07 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 6 1 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 0.04 0.00 0.03 -0.04 0.00 -0.03 8 1 0.01 0.00 0.00 0.04 0.00 -0.03 -0.04 0.00 0.03 9 1 0.41 0.01 0.28 -0.40 0.00 -0.30 0.40 0.00 0.29 10 1 -0.41 0.01 0.28 -0.40 0.00 0.30 0.40 0.00 -0.29 11 1 0.41 -0.01 0.28 -0.40 0.00 -0.30 -0.40 0.00 -0.29 12 1 -0.41 -0.01 0.28 -0.40 0.00 0.30 -0.40 0.00 0.29 13 1 -0.01 0.00 0.00 0.04 0.00 0.03 0.04 0.00 0.03 14 1 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.04 0.00 -0.03 0.04 0.00 -0.03 34 35 36 B2 A1 B2 Frequencies -- 3068.9864 3069.3261 3142.9412 Red. masses -- 1.0352 1.0352 1.1018 Frc consts -- 5.7445 5.7458 6.4122 IR Inten -- 24.9275 4.5367 11.2398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.00 -0.03 -0.02 0.00 -0.04 0.05 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.02 0.00 0.03 -0.02 0.00 -0.04 -0.05 6 1 0.00 0.38 0.24 0.00 -0.38 -0.24 0.00 0.46 0.28 7 1 -0.32 -0.01 -0.22 0.32 0.01 0.22 0.26 0.00 0.18 8 1 0.32 -0.01 -0.22 -0.32 0.01 0.22 -0.26 0.00 0.18 9 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 10 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.01 11 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.01 12 1 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 -0.01 13 1 0.32 -0.01 0.22 0.32 -0.01 0.22 -0.26 0.00 -0.18 14 1 0.00 0.38 -0.24 0.00 0.38 -0.24 0.00 0.46 -0.28 15 1 -0.32 -0.01 0.22 -0.32 -0.01 0.22 0.26 0.00 -0.18 37 38 39 A1 A2 B1 Frequencies -- 3143.1507 3151.8582 3151.9419 Red. masses -- 1.1016 1.1039 1.1037 Frc consts -- 6.4124 6.4610 6.4605 IR Inten -- 26.1410 0.0000 40.0957 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.05 -0.07 0.00 0.00 0.07 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 5 6 0.00 -0.04 -0.05 0.07 0.00 0.00 0.07 0.00 0.00 6 1 0.00 0.46 0.28 0.01 0.00 0.00 0.01 0.00 0.00 7 1 0.26 0.00 0.18 -0.40 -0.01 -0.29 -0.40 -0.01 -0.29 8 1 -0.26 0.00 0.18 -0.40 0.01 0.29 -0.40 0.01 0.29 9 1 0.02 0.00 0.02 -0.04 0.00 -0.03 -0.04 0.00 -0.03 10 1 -0.02 0.00 0.02 -0.04 0.00 0.03 -0.04 0.00 0.03 11 1 0.02 0.00 0.02 0.04 0.00 0.03 -0.04 0.00 -0.03 12 1 -0.02 0.00 0.02 0.04 0.00 -0.03 -0.04 0.00 0.03 13 1 0.26 0.00 0.18 0.40 -0.01 0.29 -0.40 0.01 -0.29 14 1 0.00 -0.46 0.28 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.26 0.00 0.18 0.40 0.01 -0.29 -0.40 -0.01 0.29 ------------------- - 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 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 74.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 99.14463 798.48788 852.64553 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.87361 0.10847 0.10158 Rotational constants (GHZ): 18.20312 2.26020 2.11664 Zero-point vibrational energy 362403.8 (Joules/Mol) 86.61659 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 180.27 181.82 288.29 388.75 396.28 (Kelvin) 632.69 647.76 1181.02 1203.10 1265.94 1383.51 1565.35 1600.52 1698.35 1727.60 1737.74 1741.12 1885.69 1900.66 2004.77 2026.97 2048.80 2112.28 2147.36 2147.92 2164.65 2168.67 2197.49 2223.37 4318.31 4330.28 4363.26 4367.92 4415.58 4416.07 4521.99 4522.29 4534.82 4534.94 Zero-point correction= 0.138032 (Hartree/Particle) Thermal correction to Energy= 0.144680 Thermal correction to Enthalpy= 0.145624 Thermal correction to Gibbs Free Energy= 0.108947 Sum of electronic and zero-point Energies= -233.495803 Sum of electronic and thermal Energies= -233.489155 Sum of electronic and thermal Enthalpies= -233.488211 Sum of electronic and thermal Free Energies= -233.524888 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.788 22.493 77.194 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.823 Rotational 0.889 2.981 24.338 Vibrational 89.011 16.531 14.032 Vibration 1 0.610 1.928 3.017 Vibration 2 0.611 1.927 3.001 Vibration 3 0.638 1.839 2.130 Vibration 4 0.674 1.728 1.595 Vibration 5 0.677 1.719 1.562 Vibration 6 0.800 1.384 0.827 Vibration 7 0.809 1.360 0.795 Q Log10(Q) Ln(Q) Total Bot 0.772576D-50 -50.112059 -115.387280 Total V=0 0.238928D+14 13.378267 30.804599 Vib (Bot) 0.663018D-62 -62.178475 -143.171230 Vib (Bot) 1 0.162900D+01 0.211920 0.487963 Vib (Bot) 2 0.161467D+01 0.208085 0.479134 Vib (Bot) 3 0.994971D+00 -0.002189 -0.005041 Vib (Bot) 4 0.715190D+00 -0.145579 -0.335207 Vib (Bot) 5 0.699712D+00 -0.155081 -0.357087 Vib (Bot) 6 0.393198D+00 -0.405389 -0.933442 Vib (Bot) 7 0.380831D+00 -0.419268 -0.965399 Vib (V=0) 0.205046D+02 1.311851 3.020649 Vib (V=0) 1 0.220400D+01 0.343212 0.790275 Vib (V=0) 2 0.219032D+01 0.340507 0.784047 Vib (V=0) 3 0.161354D+01 0.207779 0.478430 Vib (V=0) 4 0.137264D+01 0.137556 0.316734 Vib (V=0) 5 0.136000D+01 0.133538 0.307483 Vib (V=0) 6 0.113609D+01 0.055411 0.127589 Vib (V=0) 7 0.112852D+01 0.052508 0.120903 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250580D+08 7.398947 17.036704 Rotational 0.465018D+05 4.667469 10.747246 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000338478 0.000000000 0.000065164 2 6 0.000167676 0.000000000 0.000118985 3 8 -0.000095916 0.000000000 0.000074266 4 6 -0.000073213 0.000000000 -0.000192126 5 6 -0.000147836 0.000000000 0.000311381 6 1 0.000021312 0.000000000 -0.000173649 7 1 0.000050017 0.000105664 -0.000043951 8 1 0.000050017 -0.000105664 -0.000043951 9 1 0.000040901 -0.000034541 0.000010053 10 1 0.000040901 0.000034541 0.000010053 11 1 0.000000508 -0.000034541 -0.000042115 12 1 0.000000508 0.000034541 -0.000042115 13 1 0.000055074 0.000105664 -0.000037420 14 1 0.000173454 0.000000000 0.000022845 15 1 0.000055074 -0.000105664 -0.000037420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338478 RMS 0.000102455 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000170476 RMS 0.000052958 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 --- 0.00274 0.00289 0.00766 0.00805 0.04389 Eigenvalues --- 0.04421 0.04434 0.04450 0.04870 0.05109 Eigenvalues --- 0.06218 0.06318 0.10083 0.10395 0.12195 Eigenvalues --- 0.12451 0.12468 0.12478 0.13339 0.13612 Eigenvalues --- 0.16561 0.16680 0.22736 0.24068 0.25182 Eigenvalues --- 0.31579 0.31656 0.31936 0.31967 0.32089 Eigenvalues --- 0.33188 0.34400 0.34414 0.34471 0.34473 Eigenvalues --- 0.35161 0.35193 0.39141 0.43114 Angle between quadratic step and forces= 43.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044885 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000013 ClnCor: largest displacement from symmetrization is 2.04D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85593 -0.00001 0.00000 -0.00007 -0.00007 2.85586 R2 2.05790 -0.00005 0.00000 -0.00006 -0.00006 2.05784 R3 2.05927 -0.00017 0.00000 -0.00057 -0.00057 2.05870 R4 2.05790 -0.00005 0.00000 -0.00006 -0.00006 2.05784 R5 2.66111 -0.00012 0.00000 -0.00044 -0.00044 2.66067 R6 2.07472 -0.00004 0.00000 -0.00011 -0.00011 2.07462 R7 2.07472 -0.00004 0.00000 -0.00011 -0.00011 2.07462 R8 2.66111 -0.00012 0.00000 -0.00044 -0.00044 2.66067 R9 2.85593 -0.00001 0.00000 -0.00007 -0.00007 2.85586 R10 2.07472 -0.00004 0.00000 -0.00011 -0.00011 2.07462 R11 2.07472 -0.00004 0.00000 -0.00011 -0.00011 2.07462 R12 2.05927 -0.00017 0.00000 -0.00057 -0.00057 2.05870 R13 2.05790 -0.00005 0.00000 -0.00006 -0.00006 2.05784 R14 2.05790 -0.00005 0.00000 -0.00006 -0.00006 2.05784 A1 1.92335 0.00005 0.00000 0.00018 0.00018 1.92353 A2 1.92841 0.00006 0.00000 0.00080 0.00080 1.92921 A3 1.92335 0.00005 0.00000 0.00018 0.00018 1.92353 A4 1.89731 -0.00002 0.00000 0.00023 0.00023 1.89754 A5 1.89339 -0.00011 0.00000 -0.00166 -0.00166 1.89173 A6 1.89731 -0.00002 0.00000 0.00023 0.00023 1.89754 A7 1.89564 0.00002 0.00000 0.00012 0.00012 1.89577 A8 1.93215 -0.00003 0.00000 -0.00029 -0.00029 1.93186 A9 1.93215 -0.00003 0.00000 -0.00029 -0.00029 1.93186 A10 1.91593 0.00002 0.00000 0.00026 0.00026 1.91620 A11 1.91593 0.00002 0.00000 0.00026 0.00026 1.91620 A12 1.87209 0.00001 0.00000 -0.00006 -0.00006 1.87203 A13 1.96742 -0.00001 0.00000 0.00005 0.00005 1.96747 A14 1.89564 0.00002 0.00000 0.00012 0.00012 1.89577 A15 1.91593 0.00002 0.00000 0.00026 0.00026 1.91620 A16 1.91593 0.00002 0.00000 0.00026 0.00026 1.91620 A17 1.93215 -0.00003 0.00000 -0.00029 -0.00029 1.93186 A18 1.93215 -0.00003 0.00000 -0.00029 -0.00029 1.93186 A19 1.87209 0.00001 0.00000 -0.00006 -0.00006 1.87203 A20 1.92841 0.00006 0.00000 0.00080 0.00080 1.92921 A21 1.92335 0.00005 0.00000 0.00018 0.00018 1.92353 A22 1.92335 0.00005 0.00000 0.00018 0.00018 1.92353 A23 1.89731 -0.00002 0.00000 0.00023 0.00023 1.89754 A24 1.89731 -0.00002 0.00000 0.00023 0.00023 1.89754 A25 1.89339 -0.00011 0.00000 -0.00166 -0.00166 1.89173 D1 1.04450 -0.00004 0.00000 -0.00091 -0.00091 1.04358 D2 -3.13396 -0.00003 0.00000 -0.00069 -0.00069 -3.13465 D3 -1.06024 -0.00005 0.00000 -0.00114 -0.00114 -1.06137 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.03686 0.00001 0.00000 0.00022 0.00022 -1.03664 D6 1.03686 -0.00001 0.00000 -0.00022 -0.00022 1.03664 D7 -1.04450 0.00004 0.00000 0.00091 0.00091 -1.04358 D8 1.06024 0.00005 0.00000 0.00114 0.00114 1.06137 D9 3.13396 0.00003 0.00000 0.00069 0.00069 3.13465 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.02686 0.00002 0.00000 0.00012 0.00012 1.02698 D12 -1.02686 -0.00002 0.00000 -0.00012 -0.00012 -1.02698 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.02686 -0.00002 0.00000 -0.00012 -0.00012 -1.02698 D15 1.02686 0.00002 0.00000 0.00012 0.00012 1.02698 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04450 0.00004 0.00000 0.00091 0.00091 -1.04358 D18 1.04450 -0.00004 0.00000 -0.00091 -0.00091 1.04358 D19 1.03686 -0.00001 0.00000 -0.00022 -0.00022 1.03664 D20 3.13396 0.00003 0.00000 0.00069 0.00069 3.13465 D21 -1.06024 -0.00005 0.00000 -0.00114 -0.00114 -1.06137 D22 -1.03686 0.00001 0.00000 0.00022 0.00022 -1.03664 D23 1.06024 0.00005 0.00000 0.00114 0.00114 1.06137 D24 -3.13396 -0.00003 0.00000 -0.00069 -0.00069 -3.13465 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.001047 0.001800 YES RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-6.772187D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5113 -DE/DX = 0.0 ! ! R2 R(1,13) 1.089 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0897 -DE/DX = -0.0002 ! ! R4 R(1,15) 1.089 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4082 -DE/DX = -0.0001 ! ! R6 R(2,11) 1.0979 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0979 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4082 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.5113 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0979 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0979 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0897 -DE/DX = -0.0002 ! ! R13 R(5,7) 1.089 -DE/DX = 0.0 ! ! R14 R(5,8) 1.089 -DE/DX = 0.0 ! ! A1 A(2,1,13) 110.1999 -DE/DX = 0.0 ! ! A2 A(2,1,14) 110.4899 -DE/DX = 0.0001 ! ! A3 A(2,1,15) 110.1999 -DE/DX = 0.0 ! ! A4 A(13,1,14) 108.708 -DE/DX = 0.0 ! ! A5 A(13,1,15) 108.4834 -DE/DX = -0.0001 ! ! A6 A(14,1,15) 108.708 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.6123 -DE/DX = 0.0 ! ! A8 A(1,2,11) 110.7039 -DE/DX = 0.0 ! ! A9 A(1,2,12) 110.7039 -DE/DX = 0.0 ! ! A10 A(3,2,11) 109.7748 -DE/DX = 0.0 ! ! A11 A(3,2,12) 109.7748 -DE/DX = 0.0 ! ! A12 A(11,2,12) 107.2629 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.7249 -DE/DX = 0.0 ! ! A14 A(3,4,5) 108.6123 -DE/DX = 0.0 ! ! A15 A(3,4,9) 109.7748 -DE/DX = 0.0 ! ! A16 A(3,4,10) 109.7748 -DE/DX = 0.0 ! ! A17 A(5,4,9) 110.7039 -DE/DX = 0.0 ! ! A18 A(5,4,10) 110.7039 -DE/DX = 0.0 ! ! A19 A(9,4,10) 107.2629 -DE/DX = 0.0 ! ! A20 A(4,5,6) 110.4899 -DE/DX = 0.0001 ! ! A21 A(4,5,7) 110.1999 -DE/DX = 0.0 ! ! A22 A(4,5,8) 110.1999 -DE/DX = 0.0 ! ! A23 A(6,5,7) 108.708 -DE/DX = 0.0 ! ! A24 A(6,5,8) 108.708 -DE/DX = 0.0 ! ! A25 A(7,5,8) 108.4834 -DE/DX = -0.0001 ! ! D1 D(13,1,2,3) 59.8453 -DE/DX = 0.0 ! ! D2 D(13,1,2,11) -179.5624 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) -60.747 -DE/DX = -0.0001 ! ! D4 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D5 D(14,1,2,11) -59.4077 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 59.4077 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -59.8453 -DE/DX = 0.0 ! ! D8 D(15,1,2,11) 60.747 -DE/DX = 0.0001 ! ! D9 D(15,1,2,12) 179.5624 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 58.8348 -DE/DX = 0.0 ! ! D12 D(12,2,3,4) -58.8348 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -58.8348 -DE/DX = 0.0 ! ! D15 D(2,3,4,10) 58.8348 -DE/DX = 0.0 ! ! D16 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,7) -59.8453 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 59.8453 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 59.4077 -DE/DX = 0.0 ! ! D20 D(9,4,5,7) 179.5624 -DE/DX = 0.0 ! ! D21 D(9,4,5,8) -60.747 -DE/DX = -0.0001 ! ! D22 D(10,4,5,6) -59.4077 -DE/DX = 0.0 ! ! D23 D(10,4,5,7) 60.747 -DE/DX = 0.0001 ! ! D24 D(10,4,5,8) -179.5624 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-15\Freq\RM062X\CC-pVTZ\C4H10O1\ZDANOVSKAIA\24-Mar-2 017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Freq\\2. Diethyl Ether (C4H10O)\\0,1\C,0.,0.,0.\C,0.,0.,1.511290501\O, 1.3345513042,0.,1.9607364885\C,1.4355409727,0.,3.3653111451\C,2.898694 5329,0.,3.7437033196\H,3.0124127195,0.,4.8274719809\H,3.3912857831,-0. 8837069028,3.3408088651\H,3.3912857831,0.8837069028,3.3408088651\H,0.9 288920159,0.8840476245,3.7741435729\H,0.9288920159,-0.8840476245,3.774 1435729\H,-0.5226636588,0.8840476245,1.8994397239\H,-0.5226636588,-0.8 840476245,1.8994397239\H,0.5133950947,-0.8837069028,-0.3760260071\H,-1 .0207765497,0.,-0.381446684\H,0.5133950947,0.8837069028,-0.3760260071\ \Version=EM64L-G09RevD.01\State=1-A1\HF=-233.6338354\RMSD=1.363e-09\RM SF=1.025e-04\ZeroPoint=0.1380323\Thermal=0.1446801\Dipole=-0.3438818,0 .,0.2662627\DipoleDeriv=0.0600471,0.,-0.0165489,0.,0.0682232,0.,-0.042 0196,0.,-0.0770211,0.7817039,0.,0.3601322,0.,0.4101675,0.,0.1679442,0. ,0.4976474,-0.9345966,0.,-0.4025053,0.,-0.4150157,0.,-0.4025053,0.,-1. 1427838,0.3874478,0.,0.065984,0.,0.4101676,0.,0.258172,0.,0.8919035,-0 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THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 38 minutes 30.6 seconds. File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 24 17:31:20 2017.