Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/359586/Gau-27235.inp" -scrdir="/scratch/webmo-13362/359586/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27236. 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 7-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; -------------------- R-2-butanol (C4H10O) -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 O 3 B7 2 A6 1 D5 0 H 8 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 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 1.53471 B2 1.5383 B3 1.53577 B4 1.11454 B5 1.11427 B6 1.11418 B7 1.41032 B8 0.94207 B9 1.11835 B10 1.11623 B11 1.116 B12 1.11408 B13 1.11478 B14 1.11434 A1 112.88685 A2 111.82209 A3 111.15097 A4 111.08272 A5 111.05333 A6 109.74004 A7 107.35175 A8 109.86072 A9 108.67521 A10 109.45327 A11 111.56333 A12 110.92359 A13 111.12787 D1 176.48861 D2 179.9289 D3 -60.3213 D4 59.8602 D5 -62.68365 D6 -58.34845 D7 54.86422 D8 121.07116 D9 -122.2033 D10 62.50235 D11 -177.82572 D12 -58.09583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5347 estimate D2E/DX2 ! ! R2 R(1,13) 1.1141 estimate D2E/DX2 ! ! R3 R(1,14) 1.1148 estimate D2E/DX2 ! ! R4 R(1,15) 1.1143 estimate D2E/DX2 ! ! R5 R(2,3) 1.5383 estimate D2E/DX2 ! ! R6 R(2,11) 1.1162 estimate D2E/DX2 ! ! R7 R(2,12) 1.116 estimate D2E/DX2 ! ! R8 R(3,4) 1.5358 estimate D2E/DX2 ! ! R9 R(3,8) 1.4103 estimate D2E/DX2 ! ! R10 R(3,10) 1.1183 estimate D2E/DX2 ! ! R11 R(4,5) 1.1145 estimate D2E/DX2 ! ! R12 R(4,6) 1.1143 estimate D2E/DX2 ! ! R13 R(4,7) 1.1142 estimate D2E/DX2 ! ! R14 R(8,9) 0.9421 estimate D2E/DX2 ! ! A1 A(2,1,13) 111.5633 estimate D2E/DX2 ! ! A2 A(2,1,14) 110.9236 estimate D2E/DX2 ! ! A3 A(2,1,15) 111.1279 estimate D2E/DX2 ! ! A4 A(13,1,14) 107.384 estimate D2E/DX2 ! ! A5 A(13,1,15) 108.0045 estimate D2E/DX2 ! ! A6 A(14,1,15) 107.6588 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.8869 estimate D2E/DX2 ! ! A8 A(1,2,11) 108.6752 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.4533 estimate D2E/DX2 ! ! A10 A(3,2,11) 109.0205 estimate D2E/DX2 ! ! A11 A(3,2,12) 109.4765 estimate D2E/DX2 ! ! A12 A(11,2,12) 107.1622 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.8221 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.74 estimate D2E/DX2 ! ! A15 A(2,3,10) 109.8607 estimate D2E/DX2 ! ! A16 A(4,3,8) 108.7978 estimate D2E/DX2 ! ! A17 A(4,3,10) 109.3619 estimate D2E/DX2 ! ! A18 A(8,3,10) 107.1379 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.151 estimate D2E/DX2 ! ! A20 A(3,4,6) 111.0827 estimate D2E/DX2 ! ! A21 A(3,4,7) 111.0533 estimate D2E/DX2 ! ! A22 A(5,4,6) 107.5785 estimate D2E/DX2 ! ! A23 A(5,4,7) 107.8466 estimate D2E/DX2 ! ! A24 A(6,4,7) 107.972 estimate D2E/DX2 ! ! A25 A(3,8,9) 107.3518 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 62.5024 estimate D2E/DX2 ! ! D2 D(13,1,2,11) -176.4265 estimate D2E/DX2 ! ! D3 D(13,1,2,12) -59.7009 estimate D2E/DX2 ! ! D4 D(14,1,2,3) -177.8257 estimate D2E/DX2 ! ! D5 D(14,1,2,11) -56.7546 estimate D2E/DX2 ! ! D6 D(14,1,2,12) 59.971 estimate D2E/DX2 ! ! D7 D(15,1,2,3) -58.0958 estimate D2E/DX2 ! ! D8 D(15,1,2,11) 62.9753 estimate D2E/DX2 ! ! D9 D(15,1,2,12) 179.7009 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 176.4886 estimate D2E/DX2 ! ! D11 D(1,2,3,8) -62.6836 estimate D2E/DX2 ! ! D12 D(1,2,3,10) 54.8642 estimate D2E/DX2 ! ! D13 D(11,2,3,4) 55.6138 estimate D2E/DX2 ! ! D14 D(11,2,3,8) 176.4416 estimate D2E/DX2 ! ! D15 D(11,2,3,10) -66.0106 estimate D2E/DX2 ! ! D16 D(12,2,3,4) -61.3211 estimate D2E/DX2 ! ! D17 D(12,2,3,8) 59.5066 estimate D2E/DX2 ! ! D18 D(12,2,3,10) 177.0545 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 179.9289 estimate D2E/DX2 ! ! D20 D(2,3,4,6) -60.3213 estimate D2E/DX2 ! ! D21 D(2,3,4,7) 59.8602 estimate D2E/DX2 ! ! D22 D(8,3,4,5) 58.5551 estimate D2E/DX2 ! ! D23 D(8,3,4,6) 178.3049 estimate D2E/DX2 ! ! D24 D(8,3,4,7) -61.5136 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -58.1597 estimate D2E/DX2 ! ! D26 D(10,3,4,6) 61.5901 estimate D2E/DX2 ! ! D27 D(10,3,4,7) -178.2284 estimate D2E/DX2 ! ! D28 D(2,3,8,9) -58.3485 estimate D2E/DX2 ! ! D29 D(4,3,8,9) 64.2896 estimate D2E/DX2 ! ! D30 D(10,3,8,9) -177.582 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 79 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 1.534706 3 6 0 1.417199 0.000000 2.132971 4 6 0 1.389701 0.087321 3.666013 5 1 0 2.421467 0.085234 4.087511 6 1 0 0.889485 1.023429 4.005254 7 1 0 0.839251 -0.775569 4.106255 8 8 0 2.092952 -1.179415 1.757015 9 1 0 1.582361 -1.907237 2.068561 10 1 0 2.002656 0.860176 1.723046 11 1 0 -0.545757 0.905742 1.892126 12 1 0 -0.560791 -0.890408 1.906376 13 1 0 0.478382 -0.919056 -0.409456 14 1 0 -1.040522 0.039505 -0.398114 15 1 0 0.549342 0.882411 -0.401666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534706 0.000000 3 C 2.560863 1.538302 0.000000 4 C 3.921548 2.545852 1.535773 0.000000 5 H 4.751685 3.519600 2.199101 1.114543 0.000000 6 H 4.228552 2.818191 2.198029 1.114270 1.798317 7 H 4.262298 2.814021 2.197585 1.114176 1.801316 8 O 2.976335 2.412652 1.410321 2.396551 2.671792 9 H 3.228059 2.535038 1.915458 2.562661 2.958074 10 H 2.778385 2.187694 1.118348 2.179022 2.523219 11 H 2.167570 1.116230 2.175218 2.749997 3.781186 12 H 2.177517 1.115998 2.180967 2.802980 3.821399 13 H 1.114077 2.203016 2.861814 4.295666 5.000689 14 H 1.114783 2.195459 3.528221 4.735546 5.666418 15 H 1.114344 2.197718 2.820675 4.228993 4.928798 6 7 8 9 10 6 H 0.000000 7 H 1.802531 0.000000 8 O 3.369782 2.693286 0.000000 9 H 3.580455 2.446443 0.942067 0.000000 10 H 2.544460 3.115904 2.041872 2.820391 0.000000 11 H 2.557163 3.106030 3.365847 3.531695 2.554422 12 H 3.189257 2.610130 2.673609 2.377677 3.109568 13 H 4.840653 4.532379 2.714446 2.887185 3.168066 14 H 4.907411 4.948458 3.993621 4.093141 3.799178 15 H 4.422276 4.811891 3.360620 3.866690 2.574299 11 12 13 14 15 11 H 0.000000 12 H 1.796269 0.000000 13 H 3.110632 2.538460 0.000000 14 H 2.498071 2.530919 1.796117 0.000000 15 H 2.541903 3.114858 1.802881 1.799492 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 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 -2.069531 -0.049064 0.112763 2 6 0 -0.724029 -0.664164 -0.295402 3 6 0 0.477951 0.037965 0.359300 4 6 0 1.804187 -0.649806 0.003400 5 1 0 2.667053 -0.131684 0.482166 6 1 0 1.812506 -1.708523 0.350744 7 1 0 1.973091 -0.647973 -1.097898 8 8 0 0.534346 1.381489 -0.065868 9 1 0 0.602262 1.376223 -1.005469 10 1 0 0.352506 0.048959 1.470536 11 1 0 -0.719921 -1.741286 -0.002555 12 1 0 -0.618718 -0.624368 -1.405706 13 1 0 -2.150756 1.012530 -0.215243 14 1 0 -2.918079 -0.605973 -0.348279 15 1 0 -2.206186 -0.079405 1.218279 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1342078 3.3851987 2.6746174 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.8345798209 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.91D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 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=11327638. 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) = -232.143491149 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0026 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: 6 95 NBasis= 95 NAE= 21 NBE= 21 NFC= 5 NFV= 0 NROrb= 90 NOA= 16 NOB= 16 NVA= 74 NVB= 74 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 21 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2726795124D-01 E2= -0.8570784982D-01 alpha-beta T2 = 0.1698740161D+00 E2= -0.5357237446D+00 beta-beta T2 = 0.2726795124D-01 E2= -0.8570784982D-01 ANorm= 0.1106530577D+01 E2 = -0.7071394443D+00 EUMP2 = -0.23285063059340D+03 IDoAtm=111111111111111 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=11305387. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.24D-03 Max=2.93D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.45D-03 Max=1.08D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.58D-04 Max=2.54D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.09D-04 Max=8.24D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.94D-05 Max=1.35D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.77D-06 Max=3.47D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.39D-06 Max=8.74D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.62D-07 Max=1.63D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.94D-08 Max=4.15D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.06D-08 Max=1.04D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.35D-09 Max=2.03D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.37D-10 Max=3.74D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.51D-10 Max=1.05D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=3.55D-11 Max=3.11D-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) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.55262 -11.28233 -11.22953 -11.22338 -11.22008 Alpha occ. eigenvalues -- -1.36507 -1.05341 -0.97834 -0.85988 -0.80190 Alpha occ. eigenvalues -- -0.65343 -0.64605 -0.61269 -0.57632 -0.55932 Alpha occ. eigenvalues -- -0.52827 -0.51323 -0.49387 -0.48046 -0.45845 Alpha occ. eigenvalues -- -0.42400 Alpha virt. eigenvalues -- 0.21410 0.25281 0.26229 0.28984 0.29542 Alpha virt. eigenvalues -- 0.31511 0.32276 0.32674 0.33522 0.34823 Alpha virt. eigenvalues -- 0.41732 0.42570 0.43608 0.44646 0.69508 Alpha virt. eigenvalues -- 0.71994 0.76163 0.78925 0.81401 0.83679 Alpha virt. eigenvalues -- 0.88555 0.90456 0.93506 0.99601 1.02929 Alpha virt. eigenvalues -- 1.10502 1.10934 1.13045 1.14793 1.15915 Alpha virt. eigenvalues -- 1.16468 1.16970 1.18696 1.18815 1.20787 Alpha virt. eigenvalues -- 1.22500 1.24924 1.29692 1.36278 1.43446 Alpha virt. eigenvalues -- 1.57766 1.61817 1.67231 1.75006 1.85231 Alpha virt. eigenvalues -- 1.92294 1.94359 2.01907 2.09309 2.15786 Alpha virt. eigenvalues -- 2.18620 2.20881 2.24353 2.30096 2.32720 Alpha virt. eigenvalues -- 2.42205 2.48846 2.51485 2.56444 2.57217 Alpha virt. eigenvalues -- 2.61612 2.68686 2.71123 2.82735 2.88052 Alpha virt. eigenvalues -- 2.93809 3.04902 3.11334 3.24652 4.19846 Alpha virt. eigenvalues -- 4.56917 4.66682 4.80726 4.96424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.110891 0.325112 -0.052553 0.004695 -0.000094 -0.000151 2 C 0.325112 5.159607 0.358066 -0.072517 0.004609 -0.000131 3 C -0.052553 0.358066 4.755507 0.362329 -0.032529 -0.034476 4 C 0.004695 -0.072517 0.362329 5.166099 0.388041 0.372638 5 H -0.000094 0.004609 -0.032529 0.388041 0.518213 -0.024363 6 H -0.000151 -0.000131 -0.034476 0.372638 -0.024363 0.554278 7 H -0.000086 -0.005468 -0.033513 0.379147 -0.026982 -0.025045 8 O -0.000254 -0.058414 0.210979 -0.057600 0.000959 0.003377 9 H -0.000343 -0.004917 -0.026716 -0.004152 -0.000322 -0.000046 10 H -0.004053 -0.048194 0.408849 -0.046995 -0.003281 0.000054 11 H -0.038529 0.384580 -0.037990 -0.001292 -0.000080 0.000200 12 H -0.041330 0.386570 -0.037361 -0.004395 -0.000102 0.000402 13 H 0.389321 -0.034771 -0.005350 0.000050 0.000000 -0.000008 14 H 0.390550 -0.037084 0.004084 -0.000071 0.000001 -0.000003 15 H 0.389837 -0.038575 -0.003909 -0.000053 0.000000 0.000007 7 8 9 10 11 12 1 C -0.000086 -0.000254 -0.000343 -0.004053 -0.038529 -0.041330 2 C -0.005468 -0.058414 -0.004917 -0.048194 0.384580 0.386570 3 C -0.033513 0.210979 -0.026716 0.408849 -0.037990 -0.037361 4 C 0.379147 -0.057600 -0.004152 -0.046995 -0.001292 -0.004395 5 H -0.026982 0.000959 -0.000322 -0.003281 -0.000080 -0.000102 6 H -0.025045 0.003377 -0.000046 0.000054 0.000200 0.000402 7 H 0.559398 -0.000839 0.003799 0.003866 0.000384 0.002731 8 O -0.000839 8.407899 0.259620 -0.036683 0.003270 -0.001395 9 H 0.003799 0.259620 0.331081 0.005897 0.000038 0.004498 10 H 0.003866 -0.036683 0.005897 0.545785 0.000403 0.004077 11 H 0.000384 0.003270 0.000038 0.000403 0.562119 -0.025823 12 H 0.002731 -0.001395 0.004498 0.004077 -0.025823 0.572790 13 H 0.000003 0.005482 0.000199 0.000190 0.003819 -0.002264 14 H 0.000000 0.000041 -0.000039 -0.000091 -0.003136 -0.002406 15 H 0.000001 0.000102 0.000045 0.002775 -0.002123 0.003869 13 14 15 1 C 0.389321 0.390550 0.389837 2 C -0.034771 -0.037084 -0.038575 3 C -0.005350 0.004084 -0.003909 4 C 0.000050 -0.000071 -0.000053 5 H 0.000000 0.000001 0.000000 6 H -0.000008 -0.000003 0.000007 7 H 0.000003 0.000000 0.000001 8 O 0.005482 0.000041 0.000102 9 H 0.000199 -0.000039 0.000045 10 H 0.000190 -0.000091 0.002775 11 H 0.003819 -0.003136 -0.002123 12 H -0.002264 -0.002406 0.003869 13 H 0.522869 -0.027655 -0.025350 14 H -0.027655 0.547512 -0.027248 15 H -0.025350 -0.027248 0.545117 Mulliken charges: 1 1 C -0.473012 2 C -0.318473 3 C 0.164583 4 C -0.485925 5 H 0.175928 6 H 0.153265 7 H 0.142604 8 O -0.736543 9 H 0.431359 10 H 0.167402 11 H 0.154160 12 H 0.140139 13 H 0.173464 14 H 0.155544 15 H 0.155505 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011501 2 C -0.024175 3 C 0.331985 4 C -0.014128 8 O -0.305184 Electronic spatial extent (au): = 525.7142 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0273 Y= -1.4104 Z= -0.9903 Tot= 1.7235 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2109 YY= -36.6292 ZZ= -30.9051 XY= -0.4705 XZ= -0.5672 YZ= -2.4796 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2959 YY= -2.7141 ZZ= 3.0100 XY= -0.4705 XZ= -0.5672 YZ= -2.4796 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7193 YYY= 1.0841 ZZZ= -2.2566 XYY= -0.9140 XXY= 2.0552 XXZ= -0.5573 XZZ= 2.4097 YZZ= 5.2663 YYZ= -3.2808 XYZ= -1.3839 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -467.2747 YYYY= -173.1916 ZZZZ= -70.2794 XXXY= 7.7680 XXXZ= 4.0823 YYYX= 0.1648 YYYZ= -9.5919 ZZZX= -3.6230 ZZZY= -4.6506 XXYY= -106.8760 XXZZ= -88.5173 YYZZ= -37.6196 XXYZ= -0.8440 YYXZ= -1.0995 ZZXY= 3.3059 N-N= 1.928345798209D+02 E-N=-9.284748588553D+02 KE= 2.315440195970D+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 -0.001409164 -0.003017696 -0.010910678 2 6 -0.005172736 0.010022037 -0.001180916 3 6 -0.011733738 0.007214489 0.011761942 4 6 0.000896022 0.009193708 0.010117965 5 1 -0.011959789 -0.001139205 -0.007288524 6 1 0.004517095 -0.010713814 -0.003114183 7 1 0.004982844 0.008845471 -0.006372356 8 8 0.031156416 0.017291959 -0.021377686 9 1 -0.018018148 -0.024771334 0.011523640 10 1 -0.006561334 -0.013134489 0.003269171 11 1 0.004938109 -0.010744121 -0.001994124 12 1 0.006587959 0.009174647 -0.001111665 13 1 -0.004290579 0.011997478 0.006456754 14 1 0.012080740 0.000099375 0.005032512 15 1 -0.006013697 -0.010318507 0.005188150 ------------------------------------------------------------------- Cartesian Forces: Max 0.031156416 RMS 0.010647967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032714438 RMS 0.006707160 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00259 0.00293 0.00307 0.01555 0.03467 Eigenvalues --- 0.04223 0.04789 0.04807 0.05406 0.05452 Eigenvalues --- 0.05461 0.05486 0.07419 0.08311 0.12197 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16616 0.19774 0.21937 Eigenvalues --- 0.28670 0.28897 0.28993 0.31732 0.31949 Eigenvalues --- 0.31973 0.32099 0.32124 0.32144 0.32152 Eigenvalues --- 0.32162 0.32172 0.43952 0.59517 RFO step: Lambda=-9.78576895D-03 EMin= 2.59282747D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03491796 RMS(Int)= 0.00068021 Iteration 2 RMS(Cart)= 0.00102994 RMS(Int)= 0.00036712 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00036712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90017 -0.00577 0.00000 -0.01924 -0.01924 2.88093 R2 2.10530 -0.01411 0.00000 -0.04257 -0.04257 2.06273 R3 2.10663 -0.01307 0.00000 -0.03951 -0.03951 2.06712 R4 2.10580 -0.01301 0.00000 -0.03926 -0.03926 2.06654 R5 2.90697 -0.00677 0.00000 -0.02282 -0.02282 2.88415 R6 2.10937 -0.01177 0.00000 -0.03575 -0.03575 2.07362 R7 2.10893 -0.01100 0.00000 -0.03338 -0.03338 2.07555 R8 2.90219 -0.00627 0.00000 -0.02097 -0.02097 2.88122 R9 2.66512 0.01518 0.00000 0.03378 0.03378 2.69890 R10 2.11337 -0.01474 0.00000 -0.04505 -0.04505 2.06832 R11 2.10618 -0.01383 0.00000 -0.04177 -0.04177 2.06441 R12 2.10567 -0.01198 0.00000 -0.03615 -0.03615 2.06952 R13 2.10549 -0.01183 0.00000 -0.03570 -0.03570 2.06979 R14 1.78025 0.03271 0.00000 0.05408 0.05408 1.83433 A1 1.94715 -0.00180 0.00000 -0.01125 -0.01131 1.93584 A2 1.93598 0.00021 0.00000 0.00474 0.00475 1.94074 A3 1.93955 -0.00067 0.00000 -0.00684 -0.00690 1.93264 A4 1.87420 0.00155 0.00000 0.01459 0.01461 1.88881 A5 1.88503 0.00047 0.00000 -0.00372 -0.00385 1.88118 A6 1.87900 0.00039 0.00000 0.00346 0.00348 1.88248 A7 1.97025 -0.00115 0.00000 -0.00288 -0.00300 1.96724 A8 1.89674 0.00154 0.00000 0.02365 0.02351 1.92025 A9 1.91032 0.00180 0.00000 0.00807 0.00789 1.91821 A10 1.90277 0.00067 0.00000 0.00970 0.00955 1.91232 A11 1.91072 -0.00191 0.00000 -0.02722 -0.02721 1.88351 A12 1.87033 -0.00092 0.00000 -0.01141 -0.01151 1.85883 A13 1.95166 -0.00246 0.00000 0.00734 0.00572 1.95738 A14 1.91532 0.00244 0.00000 0.03355 0.03211 1.94744 A15 1.91743 -0.00064 0.00000 -0.02713 -0.02688 1.89056 A16 1.89888 0.00435 0.00000 0.04812 0.04702 1.94590 A17 1.90873 0.00052 0.00000 -0.00894 -0.00848 1.90024 A18 1.86991 -0.00426 0.00000 -0.05503 -0.05439 1.81552 A19 1.93995 -0.00292 0.00000 -0.01642 -0.01655 1.92340 A20 1.93876 0.00199 0.00000 0.01477 0.01484 1.95360 A21 1.93825 -0.00261 0.00000 -0.01921 -0.01932 1.91893 A22 1.87760 0.00145 0.00000 0.01580 0.01585 1.89345 A23 1.88228 0.00216 0.00000 0.00696 0.00665 1.88893 A24 1.88447 0.00014 0.00000 -0.00064 -0.00056 1.88391 A25 1.87364 -0.00139 0.00000 -0.00820 -0.00820 1.86544 D1 1.09087 -0.00188 0.00000 -0.04367 -0.04370 1.04717 D2 -3.07922 -0.00071 0.00000 -0.01681 -0.01676 -3.09598 D3 -1.04198 0.00006 0.00000 -0.01261 -0.01252 -1.05449 D4 -3.10364 -0.00098 0.00000 -0.02953 -0.02960 -3.13324 D5 -0.99055 0.00019 0.00000 -0.00267 -0.00266 -0.99321 D6 1.04669 0.00097 0.00000 0.00153 0.00158 1.04827 D7 -1.01396 -0.00079 0.00000 -0.02655 -0.02665 -1.04062 D8 1.09913 0.00038 0.00000 0.00031 0.00029 1.09941 D9 3.13637 0.00115 0.00000 0.00451 0.00453 3.14090 D10 3.08031 -0.00155 0.00000 -0.00083 -0.00093 3.07938 D11 -1.09404 0.00399 0.00000 0.08753 0.08761 -1.00642 D12 0.95756 -0.00012 0.00000 0.02439 0.02426 0.98182 D13 0.97064 -0.00321 0.00000 -0.03568 -0.03573 0.93491 D14 3.07949 0.00233 0.00000 0.05268 0.05281 3.13229 D15 -1.15210 -0.00178 0.00000 -0.01046 -0.01055 -1.16265 D16 -1.07026 -0.00141 0.00000 -0.01209 -0.01209 -1.08234 D17 1.03859 0.00413 0.00000 0.07627 0.07645 1.11504 D18 3.09018 0.00002 0.00000 0.01313 0.01310 3.10328 D19 3.14035 0.00131 0.00000 0.01673 0.01706 -3.12577 D20 -1.05281 0.00252 0.00000 0.03557 0.03581 -1.01699 D21 1.04476 0.00228 0.00000 0.03179 0.03192 1.07668 D22 1.02198 -0.00312 0.00000 -0.06263 -0.06279 0.95919 D23 3.11201 -0.00190 0.00000 -0.04379 -0.04404 3.06797 D24 -1.07361 -0.00215 0.00000 -0.04757 -0.04793 -1.12154 D25 -1.01508 -0.00077 0.00000 -0.01890 -0.01878 -1.03386 D26 1.07495 0.00044 0.00000 -0.00006 -0.00003 1.07492 D27 -3.11067 0.00020 0.00000 -0.00384 -0.00392 -3.11459 D28 -1.01837 -0.00134 0.00000 -0.04631 -0.04713 -1.06550 D29 1.12206 -0.00002 0.00000 0.01504 0.01612 1.13819 D30 -3.09939 0.00056 0.00000 -0.00027 -0.00053 -3.09992 Item Value Threshold Converged? Maximum Force 0.032714 0.000450 NO RMS Force 0.006707 0.000300 NO Maximum Displacement 0.102820 0.001800 NO RMS Displacement 0.035040 0.001200 NO Predicted change in Energy=-5.246176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004431 -0.002888 0.016468 2 6 0 -0.006838 0.021768 1.540751 3 6 0 1.395834 -0.015393 2.141159 4 6 0 1.373529 0.097424 3.661491 5 1 0 2.392231 0.083661 4.055805 6 1 0 0.884019 1.018115 3.996215 7 1 0 0.828397 -0.749885 4.091084 8 8 0 2.120240 -1.169245 1.712669 9 1 0 1.624868 -1.944296 2.022715 10 1 0 1.967473 0.823604 1.732181 11 1 0 -0.536074 0.914101 1.898168 12 1 0 -0.561792 -0.844815 1.924668 13 1 0 0.487456 -0.908506 -0.355046 14 1 0 -1.011605 0.033047 -0.387188 15 1 0 0.553558 0.855442 -0.380542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524524 0.000000 3 C 2.539778 1.526224 0.000000 4 C 3.894956 2.531536 1.524675 0.000000 5 H 4.693115 3.476329 2.160669 1.092441 0.000000 6 H 4.201727 2.795646 2.184336 1.095140 1.775235 7 H 4.223673 2.792357 2.159552 1.095286 1.772462 8 O 2.951971 2.443876 1.428196 2.441298 2.670963 9 H 3.227989 2.600031 1.946061 2.630091 2.972358 10 H 2.735012 2.139507 1.094509 2.145307 2.475311 11 H 2.161900 1.097313 2.157608 2.724491 3.730952 12 H 2.161176 1.098331 2.137079 2.765833 3.758998 13 H 1.091549 2.168821 2.802471 4.234335 4.905933 14 H 1.093874 2.174083 3.491511 4.699448 5.597219 15 H 1.093566 2.168046 2.797635 4.193444 4.863902 6 7 8 9 10 6 H 0.000000 7 H 1.771416 0.000000 8 O 3.395198 2.738901 0.000000 9 H 3.635855 2.517763 0.970684 0.000000 10 H 2.517451 3.055779 1.998791 2.804114 0.000000 11 H 2.535603 3.072378 3.380938 3.585473 2.510675 12 H 3.138819 2.575848 2.709888 2.449480 3.036092 13 H 4.775208 4.462003 2.647530 2.832017 3.089850 14 H 4.876267 4.904438 3.957696 4.082709 3.740536 15 H 4.392229 4.758996 3.306869 3.842120 2.542394 11 12 13 14 15 11 H 0.000000 12 H 1.759303 0.000000 13 H 3.073514 2.510394 0.000000 14 H 2.495043 2.513495 1.770520 0.000000 15 H 2.526512 3.073902 1.765370 1.768082 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 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 -2.048491 -0.056579 0.107891 2 6 0 -0.716821 -0.691105 -0.277085 3 6 0 0.479957 0.037234 0.328393 4 6 0 1.798472 -0.657774 0.007281 5 1 0 2.630334 -0.120259 0.468269 6 1 0 1.813028 -1.692769 0.364921 7 1 0 1.958712 -0.672912 -1.076115 8 8 0 0.506625 1.412781 -0.054888 9 1 0 0.581965 1.434412 -1.022401 10 1 0 0.350852 0.067132 1.414850 11 1 0 -0.699829 -1.744434 0.030007 12 1 0 -0.600389 -0.682598 -1.369194 13 1 0 -2.099193 0.979464 -0.231997 14 1 0 -2.888400 -0.602286 -0.331787 15 1 0 -2.178777 -0.058650 1.193667 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9585890 3.4652641 2.6825911 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.5416591574 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.87D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/359586/Gau-27236.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003491 -0.000230 -0.003052 Ang= 0.53 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=11327801. 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) = -232.148170891 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0017 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: 6 95 NBasis= 95 NAE= 21 NBE= 21 NFC= 5 NFV= 0 NROrb= 90 NOA= 16 NOB= 16 NVA= 74 NVB= 74 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 21 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2726172218D-01 E2= -0.8600671379D-01 alpha-beta T2 = 0.1683800917D+00 E2= -0.5352276321D+00 beta-beta T2 = 0.2726172218D-01 E2= -0.8600671379D-01 ANorm= 0.1105849690D+01 E2 = -0.7072410597D+00 EUMP2 = -0.23285541195089D+03 IDoAtm=111111111111111 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=11305602. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.24D-03 Max=2.59D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.42D-03 Max=9.97D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.68D-04 Max=2.75D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.17D-04 Max=9.38D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.08D-05 Max=1.46D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.40D-06 Max=3.85D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.50D-06 Max=9.69D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.80D-07 Max=1.77D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.42D-08 Max=4.61D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.11D-08 Max=9.99D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.67D-09 Max=1.73D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.68D-10 Max=5.29D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.70D-10 Max=1.25D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=4.13D-11 Max=3.80D-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 -0.001230653 -0.000704456 -0.001158232 2 6 0.000715582 -0.001691459 -0.001885939 3 6 -0.003207573 0.006878790 0.002383577 4 6 0.001327137 -0.001910469 0.000092718 5 1 0.000356466 -0.000442149 -0.000085483 6 1 -0.000050073 -0.000431704 -0.001546672 7 1 -0.000527813 -0.000398047 0.000665424 8 8 0.002253932 0.000621119 -0.001357892 9 1 -0.001648718 -0.002553177 0.001585910 10 1 0.001391143 0.000592321 -0.000657522 11 1 0.001107969 -0.000260602 0.000724314 12 1 -0.001363071 -0.000342894 0.000583448 13 1 0.000692799 0.000056987 0.000537137 14 1 -0.000112143 0.000104149 0.000126323 15 1 0.000295017 0.000481592 -0.000007111 ------------------------------------------------------------------- Cartesian Forces: Max 0.006878790 RMS 0.001562242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003386559 RMS 0.000815398 Search for a local minimum. Step number 2 out of a maximum of 79 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= -4.78D-03 DEPred=-5.25D-03 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 5.0454D-01 7.6798D-01 Trust test= 9.11D-01 RLast= 2.56D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00293 0.00307 0.01553 0.03476 Eigenvalues --- 0.04390 0.04766 0.04784 0.05425 0.05457 Eigenvalues --- 0.05518 0.05660 0.07494 0.08274 0.12240 Eigenvalues --- 0.15844 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16164 0.17241 0.20586 0.21920 Eigenvalues --- 0.28607 0.28741 0.29041 0.31415 0.31837 Eigenvalues --- 0.31996 0.32070 0.32108 0.32132 0.32152 Eigenvalues --- 0.32167 0.33163 0.43292 0.56997 RFO step: Lambda=-3.97237659D-04 EMin= 2.60337015D-03 Quartic linear search produced a step of -0.02138. Iteration 1 RMS(Cart)= 0.02649884 RMS(Int)= 0.00033474 Iteration 2 RMS(Cart)= 0.00045171 RMS(Int)= 0.00003431 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00003431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88093 0.00050 0.00041 0.00059 0.00100 2.88193 R2 2.06273 0.00008 0.00091 -0.00219 -0.00128 2.06144 R3 2.06712 0.00006 0.00084 -0.00207 -0.00122 2.06590 R4 2.06654 0.00053 0.00084 -0.00063 0.00021 2.06675 R5 2.88415 0.00027 0.00049 -0.00038 0.00011 2.88425 R6 2.07362 -0.00051 0.00076 -0.00360 -0.00283 2.07079 R7 2.07555 0.00116 0.00071 0.00165 0.00236 2.07791 R8 2.88122 -0.00112 0.00045 -0.00499 -0.00454 2.87667 R9 2.69890 0.00180 -0.00072 0.00592 0.00520 2.70410 R10 2.06832 0.00143 0.00096 0.00182 0.00278 2.07111 R11 2.06441 0.00031 0.00089 -0.00145 -0.00055 2.06386 R12 2.06952 -0.00081 0.00077 -0.00453 -0.00376 2.06576 R13 2.06979 0.00083 0.00076 0.00049 0.00125 2.07104 R14 1.83433 0.00339 -0.00116 0.00863 0.00747 1.84180 A1 1.93584 -0.00079 0.00024 -0.00575 -0.00552 1.93032 A2 1.94074 0.00006 -0.00010 0.00191 0.00181 1.94255 A3 1.93264 -0.00021 0.00015 -0.00265 -0.00252 1.93013 A4 1.88881 0.00060 -0.00031 0.00636 0.00605 1.89487 A5 1.88118 0.00025 0.00008 -0.00120 -0.00114 1.88005 A6 1.88248 0.00014 -0.00007 0.00163 0.00155 1.88403 A7 1.96724 0.00043 0.00006 0.00265 0.00270 1.96995 A8 1.92025 0.00071 -0.00050 0.00605 0.00555 1.92580 A9 1.91821 -0.00031 -0.00017 0.00258 0.00239 1.92060 A10 1.91232 -0.00117 -0.00020 -0.01167 -0.01187 1.90045 A11 1.88351 0.00042 0.00058 0.00439 0.00496 1.88847 A12 1.85883 -0.00013 0.00025 -0.00449 -0.00425 1.85458 A13 1.95738 0.00162 -0.00012 0.00615 0.00589 1.96327 A14 1.94744 -0.00060 -0.00069 -0.00840 -0.00907 1.93837 A15 1.89056 0.00003 0.00057 0.01056 0.01101 1.90156 A16 1.94590 -0.00166 -0.00101 -0.01416 -0.01514 1.93076 A17 1.90024 0.00020 0.00018 0.01065 0.01070 1.91094 A18 1.81552 0.00038 0.00116 -0.00415 -0.00290 1.81262 A19 1.92340 -0.00003 0.00035 -0.00019 0.00015 1.92356 A20 1.95360 -0.00208 -0.00032 -0.01304 -0.01336 1.94024 A21 1.91893 0.00091 0.00041 0.00469 0.00510 1.92403 A22 1.89345 0.00104 -0.00034 0.00673 0.00637 1.89982 A23 1.88893 -0.00017 -0.00014 0.00172 0.00158 1.89051 A24 1.88391 0.00039 0.00001 0.00056 0.00058 1.88448 A25 1.86544 -0.00045 0.00018 -0.00319 -0.00302 1.86243 D1 1.04717 0.00012 0.00093 -0.03280 -0.03185 1.01532 D2 -3.09598 -0.00058 0.00036 -0.04159 -0.04123 -3.13721 D3 -1.05449 -0.00049 0.00027 -0.04195 -0.04168 -1.09617 D4 -3.13324 0.00038 0.00063 -0.02734 -0.02671 3.12323 D5 -0.99321 -0.00032 0.00006 -0.03614 -0.03609 -1.02930 D6 1.04827 -0.00023 -0.00003 -0.03650 -0.03654 1.01174 D7 -1.04062 0.00046 0.00057 -0.02580 -0.02523 -1.06585 D8 1.09941 -0.00024 -0.00001 -0.03460 -0.03461 1.06480 D9 3.14090 -0.00015 -0.00010 -0.03496 -0.03506 3.10584 D10 3.07938 0.00106 0.00002 0.04793 0.04798 3.12736 D11 -1.00642 -0.00037 -0.00187 0.02724 0.02536 -0.98106 D12 0.98182 -0.00021 -0.00052 0.02385 0.02330 1.00512 D13 0.93491 0.00070 0.00076 0.04681 0.04761 0.98252 D14 3.13229 -0.00073 -0.00113 0.02611 0.02499 -3.12591 D15 -1.16265 -0.00057 0.00023 0.02273 0.02293 -1.13972 D16 -1.08234 0.00124 0.00026 0.05590 0.05619 -1.02615 D17 1.11504 -0.00019 -0.00163 0.03520 0.03357 1.14861 D18 3.10328 -0.00003 -0.00028 0.03182 0.03151 3.13480 D19 -3.12577 -0.00062 -0.00036 -0.03958 -0.03998 3.11743 D20 -1.01699 -0.00071 -0.00077 -0.03990 -0.04069 -1.05768 D21 1.07668 -0.00096 -0.00068 -0.04452 -0.04523 1.03145 D22 0.95919 0.00022 0.00134 -0.02203 -0.02070 0.93848 D23 3.06797 0.00013 0.00094 -0.02235 -0.02142 3.04656 D24 -1.12154 -0.00012 0.00102 -0.02697 -0.02596 -1.14750 D25 -1.03386 0.00056 0.00040 -0.01545 -0.01501 -1.04887 D26 1.07492 0.00048 0.00000 -0.01577 -0.01572 1.05920 D27 -3.11459 0.00022 0.00008 -0.02038 -0.02026 -3.13485 D28 -1.06550 -0.00042 0.00101 -0.01254 -0.01159 -1.07709 D29 1.13819 -0.00003 -0.00034 -0.02195 -0.02226 1.11593 D30 -3.09992 -0.00038 0.00001 -0.01860 -0.01857 -3.11848 Item Value Threshold Converged? Maximum Force 0.003387 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.094462 0.001800 NO RMS Displacement 0.026430 0.001200 NO Predicted change in Energy=-2.084381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002284 -0.017049 0.014697 2 6 0 -0.007741 0.036629 1.538771 3 6 0 1.393736 0.007729 2.142558 4 6 0 1.374343 0.081657 3.662908 5 1 0 2.392154 0.033675 4.056029 6 1 0 0.906013 1.007481 4.007144 7 1 0 0.805498 -0.759033 4.076138 8 8 0 2.119267 -1.144730 1.703184 9 1 0 1.626679 -1.923662 2.020266 10 1 0 1.970913 0.849340 1.742888 11 1 0 -0.524506 0.938885 1.884741 12 1 0 -0.573158 -0.815814 1.942160 13 1 0 0.512009 -0.916135 -0.334332 14 1 0 -1.013483 -0.013653 -0.389472 15 1 0 0.531717 0.846816 -0.397083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525052 0.000000 3 C 2.542547 1.526280 0.000000 4 C 3.898940 2.534589 1.522270 0.000000 5 H 4.695361 3.477943 2.158444 1.092147 0.000000 6 H 4.219718 2.805417 2.171188 1.093152 1.777444 7 H 4.206067 2.780767 2.161639 1.095949 1.773773 8 O 2.933304 2.438606 1.430946 2.428880 2.645560 9 H 3.208760 2.597288 1.949228 2.604468 2.925995 10 H 2.759126 2.148774 1.095982 2.152141 2.488649 11 H 2.165267 1.095813 2.147830 2.739041 3.747106 12 H 2.164319 1.099582 2.141742 2.749398 3.739405 13 H 1.090870 2.164813 2.786746 4.209173 4.869533 14 H 1.093227 2.175355 3.493757 4.704528 5.600275 15 H 1.093676 2.166783 2.810146 4.216517 4.894142 6 7 8 9 10 6 H 0.000000 7 H 1.770716 0.000000 8 O 3.378200 2.739647 0.000000 9 H 3.613674 2.501462 0.974637 0.000000 10 H 2.507165 3.064166 1.999975 2.808019 0.000000 11 H 2.560407 3.074745 3.371046 3.583314 2.501051 12 H 3.126741 2.541216 2.722948 2.464287 3.047088 13 H 4.764866 4.423016 2.605188 2.793158 3.091949 14 H 4.904836 4.879135 3.933531 4.052829 3.768068 15 H 4.423022 4.760611 3.301165 3.836413 2.578908 11 12 13 14 15 11 H 0.000000 12 H 1.756312 0.000000 13 H 3.072417 2.523900 0.000000 14 H 2.513657 2.504767 1.773313 0.000000 15 H 2.516109 3.075248 1.764178 1.768646 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 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 -2.048055 -0.049615 0.095251 2 6 0 -0.716252 -0.702347 -0.259749 3 6 0 0.481454 0.029320 0.339997 4 6 0 1.804568 -0.640661 -0.003226 5 1 0 2.635811 -0.074577 0.422648 6 1 0 1.840360 -1.663540 0.380725 7 1 0 1.937521 -0.682639 -1.090270 8 8 0 0.495073 1.404307 -0.056024 9 1 0 0.576827 1.415417 -1.027162 10 1 0 0.364329 0.070969 1.428907 11 1 0 -0.700822 -1.744624 0.078229 12 1 0 -0.589756 -0.730858 -1.351658 13 1 0 -2.069669 0.987152 -0.243340 14 1 0 -2.885908 -0.582667 -0.361918 15 1 0 -2.199564 -0.049265 1.178382 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0353032 3.4651418 2.6897831 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.6779162839 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.81D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/359586/Gau-27236.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003568 -0.000220 -0.001487 Ang= 0.44 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=11327802. 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) = -232.148077827 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0017 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: 6 95 NBasis= 95 NAE= 21 NBE= 21 NFC= 5 NFV= 0 NROrb= 90 NOA= 16 NOB= 16 NVA= 74 NVB= 74 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 21 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2728422224D-01 E2= -0.8605036370D-01 alpha-beta T2 = 0.1684842715D+00 E2= -0.5354133060D+00 beta-beta T2 = 0.2728422224D-01 E2= -0.8605036370D-01 ANorm= 0.1105917138D+01 E2 = -0.7075140334D+00 EUMP2 = -0.23285559185999D+03 IDoAtm=111111111111111 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=11305674. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.25D-03 Max=2.43D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.42D-03 Max=9.97D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.70D-04 Max=2.82D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.18D-04 Max=1.01D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.12D-05 Max=1.45D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.52D-06 Max=4.08D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.54D-06 Max=9.74D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.92D-07 Max=2.05D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.77D-08 Max=4.38D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.20D-08 Max=1.09D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.89D-09 Max=2.20D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.31D-10 Max=6.56D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.91D-10 Max=1.63D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=4.72D-11 Max=4.27D-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 -0.000107371 0.000228873 0.000128308 2 6 0.000444779 -0.000429984 -0.000560088 3 6 -0.001410251 0.000427396 0.000777413 4 6 0.000102785 0.000123754 -0.000297277 5 1 0.000334623 0.000055923 -0.000088012 6 1 -0.000403768 0.000610973 0.000483284 7 1 -0.000178218 -0.000162297 -0.000050543 8 8 0.001248548 -0.002297866 -0.001047690 9 1 0.000268947 0.000492917 0.000242418 10 1 0.000060231 0.000221234 0.000082748 11 1 -0.000424848 0.000712924 0.000278284 12 1 -0.000060141 -0.000134667 0.000131510 13 1 0.000301178 -0.000316108 0.000079740 14 1 -0.000361200 0.000057235 0.000040818 15 1 0.000184706 0.000409694 -0.000200911 ------------------------------------------------------------------- Cartesian Forces: Max 0.002297866 RMS 0.000565105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002470348 RMS 0.000379083 Search for a local minimum. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.80D-04 DEPred=-2.08D-04 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 8.4853D-01 5.4552D-01 Trust test= 8.63D-01 RLast= 1.82D-01 DXMaxT set to 5.46D-01 ITU= 1 1 0 Eigenvalues --- 0.00273 0.00297 0.00325 0.01466 0.03429 Eigenvalues --- 0.04603 0.04737 0.04960 0.05450 0.05498 Eigenvalues --- 0.05551 0.05674 0.07586 0.08234 0.12313 Eigenvalues --- 0.15249 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.16701 0.17079 0.20539 0.21888 Eigenvalues --- 0.28587 0.28718 0.29054 0.31806 0.31919 Eigenvalues --- 0.32036 0.32089 0.32115 0.32150 0.32161 Eigenvalues --- 0.32583 0.33042 0.41743 0.58217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.85263123D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90429 0.09571 Iteration 1 RMS(Cart)= 0.01639702 RMS(Int)= 0.00010584 Iteration 2 RMS(Cart)= 0.00013689 RMS(Int)= 0.00000347 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88193 -0.00006 -0.00010 -0.00004 -0.00014 2.88179 R2 2.06144 0.00038 0.00012 0.00055 0.00067 2.06212 R3 2.06590 0.00032 0.00012 0.00043 0.00054 2.06644 R4 2.06675 0.00049 -0.00002 0.00124 0.00122 2.06797 R5 2.88425 0.00007 -0.00001 0.00014 0.00013 2.88439 R6 2.07079 0.00088 0.00027 0.00163 0.00190 2.07269 R7 2.07791 0.00018 -0.00023 0.00093 0.00070 2.07861 R8 2.87667 0.00008 0.00043 -0.00093 -0.00050 2.87618 R9 2.70410 0.00247 -0.00050 0.00647 0.00597 2.71007 R10 2.07111 0.00017 -0.00027 0.00094 0.00067 2.07178 R11 2.06386 0.00028 0.00005 0.00045 0.00051 2.06437 R12 2.06576 0.00084 0.00036 0.00130 0.00166 2.06742 R13 2.07104 0.00020 -0.00012 0.00069 0.00057 2.07161 R14 1.84180 -0.00045 -0.00072 0.00135 0.00063 1.84243 A1 1.93032 -0.00026 0.00053 -0.00282 -0.00229 1.92803 A2 1.94255 -0.00020 -0.00017 -0.00070 -0.00088 1.94167 A3 1.93013 0.00010 0.00024 -0.00006 0.00018 1.93031 A4 1.89487 0.00025 -0.00058 0.00293 0.00235 1.89721 A5 1.88005 0.00008 0.00011 0.00021 0.00032 1.88036 A6 1.88403 0.00005 -0.00015 0.00061 0.00046 1.88449 A7 1.96995 0.00010 -0.00026 0.00109 0.00083 1.97078 A8 1.92580 -0.00014 -0.00053 -0.00007 -0.00060 1.92520 A9 1.92060 0.00013 -0.00023 0.00240 0.00217 1.92277 A10 1.90045 0.00002 0.00114 -0.00322 -0.00208 1.89837 A11 1.88847 -0.00012 -0.00047 0.00089 0.00042 1.88889 A12 1.85458 0.00001 0.00041 -0.00125 -0.00085 1.85374 A13 1.96327 -0.00008 -0.00056 0.00167 0.00112 1.96439 A14 1.93837 0.00030 0.00087 0.00152 0.00239 1.94076 A15 1.90156 -0.00011 -0.00105 -0.00028 -0.00132 1.90024 A16 1.93076 0.00002 0.00145 -0.00148 -0.00004 1.93072 A17 1.91094 -0.00010 -0.00102 -0.00082 -0.00183 1.90911 A18 1.81262 -0.00002 0.00028 -0.00084 -0.00057 1.81205 A19 1.92356 -0.00031 -0.00001 -0.00179 -0.00180 1.92176 A20 1.94024 0.00041 0.00128 -0.00059 0.00069 1.94092 A21 1.92403 -0.00021 -0.00049 -0.00023 -0.00072 1.92331 A22 1.89982 -0.00002 -0.00061 0.00180 0.00119 1.90101 A23 1.89051 0.00022 -0.00015 0.00128 0.00112 1.89163 A24 1.88448 -0.00009 -0.00006 -0.00035 -0.00041 1.88408 A25 1.86243 -0.00039 0.00029 -0.00299 -0.00270 1.85973 D1 1.01532 -0.00002 0.00305 -0.01428 -0.01123 1.00409 D2 -3.13721 -0.00003 0.00395 -0.01773 -0.01379 3.13219 D3 -1.09617 -0.00003 0.00399 -0.01787 -0.01388 -1.11005 D4 3.12323 -0.00001 0.00256 -0.01296 -0.01041 3.11283 D5 -1.02930 -0.00003 0.00345 -0.01641 -0.01296 -1.04226 D6 1.01174 -0.00002 0.00350 -0.01655 -0.01305 0.99869 D7 -1.06585 -0.00002 0.00241 -0.01269 -0.01028 -1.07613 D8 1.06480 -0.00003 0.00331 -0.01614 -0.01283 1.05197 D9 3.10584 -0.00003 0.00336 -0.01628 -0.01292 3.09292 D10 3.12736 -0.00032 -0.00459 -0.02181 -0.02641 3.10095 D11 -0.98106 -0.00012 -0.00243 -0.02134 -0.02377 -1.00483 D12 1.00512 -0.00005 -0.00223 -0.02168 -0.02391 0.98121 D13 0.98252 -0.00021 -0.00456 -0.02013 -0.02469 0.95782 D14 -3.12591 -0.00002 -0.00239 -0.01966 -0.02205 3.13522 D15 -1.13972 0.00005 -0.00219 -0.02000 -0.02219 -1.16192 D16 -1.02615 -0.00017 -0.00538 -0.01744 -0.02283 -1.04898 D17 1.14861 0.00002 -0.00321 -0.01698 -0.02019 1.12842 D18 3.13480 0.00009 -0.00302 -0.01731 -0.02033 3.11447 D19 3.11743 0.00020 0.00383 0.00070 0.00453 3.12196 D20 -1.05768 0.00024 0.00389 0.00137 0.00527 -1.05242 D21 1.03145 0.00025 0.00433 0.00040 0.00473 1.03618 D22 0.93848 -0.00015 0.00198 -0.00141 0.00058 0.93906 D23 3.04656 -0.00010 0.00205 -0.00073 0.00132 3.04787 D24 -1.14750 -0.00010 0.00248 -0.00171 0.00078 -1.14672 D25 -1.04887 -0.00008 0.00144 0.00089 0.00232 -1.04654 D26 1.05920 -0.00003 0.00150 0.00156 0.00306 1.06227 D27 -3.13485 -0.00002 0.00194 0.00059 0.00252 -3.13233 D28 -1.07709 -0.00025 0.00111 -0.01705 -0.01594 -1.09303 D29 1.11593 -0.00012 0.00213 -0.01486 -0.01274 1.10320 D30 -3.11848 -0.00025 0.00178 -0.01698 -0.01521 -3.13369 Item Value Threshold Converged? Maximum Force 0.002470 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.055359 0.001800 NO RMS Displacement 0.016386 0.001200 NO Predicted change in Energy=-2.884331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001201 -0.005614 0.011944 2 6 0 -0.008571 0.027655 1.536529 3 6 0 1.392784 -0.002925 2.140696 4 6 0 1.375553 0.087614 3.659911 5 1 0 2.394773 0.042287 4.050434 6 1 0 0.908084 1.018025 3.995637 7 1 0 0.805937 -0.748304 4.082452 8 8 0 2.117020 -1.164150 1.712093 9 1 0 1.627698 -1.936970 2.049561 10 1 0 1.973158 0.833041 1.732915 11 1 0 -0.527622 0.925189 1.894345 12 1 0 -0.572050 -0.830722 1.930956 13 1 0 0.525375 -0.892835 -0.347016 14 1 0 -1.015402 -0.011995 -0.390861 15 1 0 0.517786 0.871840 -0.388996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524979 0.000000 3 C 2.543245 1.526351 0.000000 4 C 3.899384 2.535379 1.522008 0.000000 5 H 4.694772 3.477930 2.157111 1.092416 0.000000 6 H 4.211898 2.805049 2.172114 1.094032 1.779132 7 H 4.215237 2.783390 2.161110 1.096249 1.774953 8 O 2.951170 2.443227 1.434107 2.431189 2.645842 9 H 3.244613 2.607744 1.950389 2.599181 2.917080 10 H 2.748399 2.148130 1.096339 2.150838 2.484742 11 H 2.165521 1.096821 2.147101 2.727789 3.737463 12 H 2.166109 1.099952 2.142385 2.761482 3.749183 13 H 1.091226 2.163364 2.780836 4.211834 4.868950 14 H 1.093515 2.174882 3.494027 4.704821 5.599763 15 H 1.094320 2.167336 2.816056 4.212412 4.890785 6 7 8 9 10 6 H 0.000000 7 H 1.771409 0.000000 8 O 3.382010 2.740523 0.000000 9 H 3.610685 2.494165 0.974972 0.000000 10 H 2.507690 3.063230 2.002475 2.809371 0.000000 11 H 2.546624 3.060518 3.375306 3.586287 2.507679 12 H 3.141906 2.556282 2.718488 2.465105 3.047198 13 H 4.759883 4.440697 2.616653 2.837061 3.066079 14 H 4.899194 4.885689 3.944863 4.080094 3.762446 15 H 4.404396 4.764634 3.334273 3.881736 2.573348 11 12 13 14 15 11 H 0.000000 12 H 1.756855 0.000000 13 H 3.072087 2.529300 0.000000 14 H 2.517621 2.501541 1.775330 0.000000 15 H 2.511847 3.077115 1.765191 1.769699 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 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 -2.052222 -0.048433 0.102196 2 6 0 -0.721270 -0.691789 -0.272265 3 6 0 0.479073 0.028470 0.336135 4 6 0 1.798736 -0.653113 0.003810 5 1 0 2.630085 -0.095244 0.440859 6 1 0 1.821112 -1.678790 0.383801 7 1 0 1.941615 -0.692051 -1.082390 8 8 0 0.509924 1.407475 -0.056368 9 1 0 0.613170 1.418136 -1.025800 10 1 0 0.354273 0.068671 1.424605 11 1 0 -0.702399 -1.740897 0.047159 12 1 0 -0.598941 -0.701354 -1.365352 13 1 0 -2.070195 0.998225 -0.205954 14 1 0 -2.890370 -0.567643 -0.370776 15 1 0 -2.203649 -0.079659 1.185539 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0003731 3.4567492 2.6834239 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.5003698773 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.84D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/359586/Gau-27236.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002797 0.000671 0.002631 Ang= -0.45 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=11327801. 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) = -232.147954500 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0018 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: 6 95 NBasis= 95 NAE= 21 NBE= 21 NFC= 5 NFV= 0 NROrb= 90 NOA= 16 NOB= 16 NVA= 74 NVB= 74 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 21 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2729966768D-01 E2= -0.8605431792D-01 alpha-beta T2 = 0.1686306604D+00 E2= -0.5355595887D+00 beta-beta T2 = 0.2729966768D-01 E2= -0.8605431792D-01 ANorm= 0.1105997286D+01 E2 = -0.7076682245D+00 EUMP2 = -0.23285562272441D+03 IDoAtm=111111111111111 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=11305615. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.26D-03 Max=2.42D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.42D-03 Max=9.95D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.71D-04 Max=2.84D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.19D-04 Max=1.01D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.13D-05 Max=1.44D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.56D-06 Max=4.09D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.55D-06 Max=9.82D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.94D-07 Max=2.01D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.79D-08 Max=4.43D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.20D-08 Max=1.12D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.92D-09 Max=2.30D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.39D-10 Max=6.80D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.96D-10 Max=1.68D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=4.71D-11 Max=4.21D-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 0.000125484 0.000089985 0.000182406 2 6 0.000253155 0.000009285 0.000028238 3 6 -0.000340183 0.000039923 0.000096947 4 6 -0.000082337 -0.000011359 -0.000115895 5 1 0.000057378 0.000051008 0.000050584 6 1 -0.000031234 0.000111717 0.000226516 7 1 -0.000042260 -0.000018405 0.000032100 8 8 -0.000263746 -0.000898245 -0.000410344 9 1 0.000420476 0.000645495 -0.000003769 10 1 0.000015201 -0.000052335 0.000067399 11 1 -0.000171085 0.000218487 0.000004693 12 1 0.000131380 0.000006286 -0.000079582 13 1 0.000054898 -0.000239593 -0.000012179 14 1 -0.000059537 -0.000038082 -0.000068062 15 1 -0.000067590 0.000085833 0.000000947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898245 RMS 0.000219802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000723991 RMS 0.000145404 Search for a local minimum. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.09D-05 DEPred=-2.88D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.36D-02 DXNew= 9.1745D-01 2.5091D-01 Trust test= 1.07D+00 RLast= 8.36D-02 DXMaxT set to 5.46D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00261 0.00293 0.00364 0.01167 0.03653 Eigenvalues --- 0.04612 0.04802 0.04914 0.05474 0.05509 Eigenvalues --- 0.05596 0.05681 0.07653 0.08328 0.12347 Eigenvalues --- 0.15030 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16156 0.16516 0.17762 0.20516 0.22100 Eigenvalues --- 0.28548 0.28941 0.29111 0.31728 0.31827 Eigenvalues --- 0.31986 0.32089 0.32108 0.32120 0.32157 Eigenvalues --- 0.32393 0.33182 0.39784 0.58770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.38339767D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08991 -0.07421 -0.01570 Iteration 1 RMS(Cart)= 0.00500391 RMS(Int)= 0.00002262 Iteration 2 RMS(Cart)= 0.00002642 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88179 -0.00010 0.00000 -0.00035 -0.00035 2.88145 R2 2.06212 0.00023 0.00004 0.00092 0.00096 2.06308 R3 2.06644 0.00008 0.00003 0.00041 0.00043 2.06688 R4 2.06797 0.00004 0.00011 0.00041 0.00052 2.06849 R5 2.88439 -0.00026 0.00001 -0.00094 -0.00092 2.88346 R6 2.07269 0.00026 0.00013 0.00123 0.00135 2.07404 R7 2.07861 -0.00010 0.00010 -0.00011 -0.00001 2.07860 R8 2.87618 0.00020 -0.00012 0.00060 0.00048 2.87666 R9 2.71007 0.00041 0.00062 0.00217 0.00279 2.71285 R10 2.07178 -0.00006 0.00010 0.00006 0.00016 2.07195 R11 2.06437 0.00007 0.00004 0.00038 0.00042 2.06478 R12 2.06742 0.00018 0.00009 0.00088 0.00097 2.06839 R13 2.07161 0.00005 0.00007 0.00035 0.00042 2.07203 R14 1.84243 -0.00072 0.00017 -0.00112 -0.00094 1.84149 A1 1.92803 -0.00010 -0.00029 -0.00116 -0.00146 1.92657 A2 1.94167 0.00006 -0.00005 0.00007 0.00002 1.94170 A3 1.93031 -0.00001 -0.00002 0.00015 0.00012 1.93043 A4 1.89721 -0.00002 0.00031 0.00006 0.00036 1.89758 A5 1.88036 0.00009 0.00001 0.00108 0.00109 1.88145 A6 1.88449 -0.00003 0.00007 -0.00014 -0.00007 1.88442 A7 1.97078 -0.00018 0.00012 -0.00092 -0.00080 1.96997 A8 1.92520 0.00003 0.00003 0.00090 0.00093 1.92613 A9 1.92277 0.00001 0.00023 -0.00095 -0.00072 1.92205 A10 1.89837 0.00016 -0.00037 0.00158 0.00121 1.89957 A11 1.88889 -0.00001 0.00012 -0.00118 -0.00106 1.88782 A12 1.85374 0.00001 -0.00014 0.00065 0.00051 1.85424 A13 1.96439 0.00008 0.00019 0.00101 0.00120 1.96559 A14 1.94076 -0.00021 0.00007 -0.00107 -0.00100 1.93976 A15 1.90024 0.00001 0.00005 -0.00023 -0.00018 1.90006 A16 1.93072 0.00018 -0.00024 0.00098 0.00074 1.93146 A17 1.90911 -0.00005 0.00000 -0.00002 -0.00002 1.90909 A18 1.81205 -0.00001 -0.00010 -0.00082 -0.00091 1.81114 A19 1.92176 -0.00001 -0.00016 -0.00041 -0.00057 1.92118 A20 1.94092 0.00025 -0.00015 0.00157 0.00142 1.94235 A21 1.92331 -0.00002 0.00002 -0.00012 -0.00010 1.92321 A22 1.90101 -0.00013 0.00021 -0.00058 -0.00037 1.90064 A23 1.89163 0.00000 0.00013 0.00013 0.00025 1.89188 A24 1.88408 -0.00010 -0.00003 -0.00062 -0.00065 1.88343 A25 1.85973 -0.00020 -0.00029 -0.00189 -0.00218 1.85755 D1 1.00409 -0.00006 -0.00151 -0.00904 -0.01055 0.99354 D2 3.13219 0.00004 -0.00189 -0.00698 -0.00887 3.12332 D3 -1.11005 0.00007 -0.00190 -0.00622 -0.00812 -1.11818 D4 3.11283 -0.00010 -0.00136 -0.00970 -0.01105 3.10177 D5 -1.04226 0.00000 -0.00173 -0.00765 -0.00938 -1.05164 D6 0.99869 0.00003 -0.00175 -0.00688 -0.00863 0.99006 D7 -1.07613 -0.00011 -0.00132 -0.00972 -0.01104 -1.08717 D8 1.05197 -0.00001 -0.00170 -0.00767 -0.00937 1.04261 D9 3.09292 0.00002 -0.00171 -0.00691 -0.00862 3.08430 D10 3.10095 0.00003 -0.00162 0.00788 0.00626 3.10721 D11 -1.00483 0.00016 -0.00174 0.00911 0.00737 -0.99746 D12 0.98121 0.00003 -0.00178 0.00741 0.00563 0.98684 D13 0.95782 0.00000 -0.00147 0.00621 0.00474 0.96256 D14 3.13522 0.00013 -0.00159 0.00744 0.00585 3.14108 D15 -1.16192 0.00000 -0.00164 0.00575 0.00411 -1.15781 D16 -1.04898 -0.00009 -0.00117 0.00524 0.00408 -1.04490 D17 1.12842 0.00004 -0.00129 0.00648 0.00519 1.13361 D18 3.11447 -0.00008 -0.00133 0.00478 0.00345 3.11791 D19 3.12196 -0.00004 -0.00022 0.00043 0.00021 3.12217 D20 -1.05242 -0.00005 -0.00017 0.00046 0.00030 -1.05212 D21 1.03618 -0.00003 -0.00028 0.00061 0.00033 1.03651 D22 0.93906 0.00004 -0.00027 0.00033 0.00006 0.93912 D23 3.04787 0.00004 -0.00022 0.00036 0.00014 3.04801 D24 -1.14672 0.00006 -0.00034 0.00051 0.00017 -1.14655 D25 -1.04654 -0.00001 -0.00003 0.00079 0.00076 -1.04578 D26 1.06227 -0.00001 0.00003 0.00081 0.00084 1.06311 D27 -3.13233 0.00001 -0.00009 0.00097 0.00088 -3.13145 D28 -1.09303 -0.00020 -0.00162 -0.01375 -0.01537 -1.10840 D29 1.10320 -0.00012 -0.00149 -0.01250 -0.01399 1.08920 D30 -3.13369 -0.00010 -0.00166 -0.01251 -0.01417 3.13532 Item Value Threshold Converged? Maximum Force 0.000724 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.018555 0.001800 NO RMS Displacement 0.005005 0.001200 NO Predicted change in Energy=-7.402490D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001611 -0.006626 0.011789 2 6 0 -0.009403 0.031987 1.536056 3 6 0 1.391319 -0.001846 2.140283 4 6 0 1.375670 0.085165 3.659975 5 1 0 2.395640 0.037646 4.048892 6 1 0 0.909590 1.015323 3.999976 7 1 0 0.805427 -0.751334 4.081095 8 8 0 2.114232 -1.163905 1.706800 9 1 0 1.630338 -1.935060 2.054311 10 1 0 1.973001 0.834016 1.733920 11 1 0 -0.527018 0.932172 1.891484 12 1 0 -0.574541 -0.824470 1.932268 13 1 0 0.532515 -0.892412 -0.342336 14 1 0 -1.014859 -0.021814 -0.391742 15 1 0 0.512202 0.873292 -0.392174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524796 0.000000 3 C 2.542007 1.525862 0.000000 4 C 3.899453 2.536196 1.522262 0.000000 5 H 4.693777 3.478305 2.157084 1.092636 0.000000 6 H 4.215975 2.807561 2.173742 1.094543 1.779491 7 H 4.214257 2.784738 2.161424 1.096472 1.775473 8 O 2.945425 2.443182 1.435581 2.433217 2.647321 9 H 3.247077 2.612779 1.949830 2.593130 2.907853 10 H 2.749326 2.147632 1.096426 2.151109 2.484336 11 H 2.166574 1.097537 2.148094 2.732253 3.741192 12 H 2.165423 1.099947 2.141164 2.759661 3.747708 13 H 1.091733 2.162532 2.773815 4.205362 4.859951 14 H 1.093745 2.174912 3.493027 4.705581 5.599488 15 H 1.094598 2.167472 2.819938 4.217420 4.895785 6 7 8 9 10 6 H 0.000000 7 H 1.771583 0.000000 8 O 3.385093 2.742347 0.000000 9 H 3.606917 2.487879 0.974473 0.000000 10 H 2.509726 3.063625 2.003090 2.808532 0.000000 11 H 2.552743 3.066594 3.376959 3.591897 2.506901 12 H 3.140525 2.554822 2.719476 2.471800 3.046290 13 H 4.757869 4.434087 2.602787 2.834828 3.060456 14 H 4.905746 4.883842 3.936936 4.079308 3.765394 15 H 4.412377 4.768178 3.335021 3.888748 2.579874 11 12 13 14 15 11 H 0.000000 12 H 1.757758 0.000000 13 H 3.072730 2.530615 0.000000 14 H 2.522142 2.497831 1.776161 0.000000 15 H 2.509689 3.076757 1.766524 1.770065 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 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 -2.050918 -0.048548 0.100532 2 6 0 -0.720520 -0.695070 -0.269673 3 6 0 0.478978 0.027506 0.336416 4 6 0 1.800602 -0.650187 0.002763 5 1 0 2.630437 -0.089282 0.439354 6 1 0 1.827861 -1.676481 0.382240 7 1 0 1.942544 -0.688523 -1.083807 8 8 0 0.504288 1.408122 -0.056206 9 1 0 0.619333 1.417434 -1.023819 10 1 0 0.355470 0.068001 1.425111 11 1 0 -0.702699 -1.743870 0.053265 12 1 0 -0.596951 -0.707580 -1.362586 13 1 0 -2.062022 0.999805 -0.203958 14 1 0 -2.888605 -0.562465 -0.379517 15 1 0 -2.208517 -0.084220 1.183138 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9988003 3.4592027 2.6839252 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.4916023828 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.84D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/359586/Gau-27236.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000079 0.000126 -0.000612 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=11327801. 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) = -232.147870995 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0018 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: 6 95 NBasis= 95 NAE= 21 NBE= 21 NFC= 5 NFV= 0 NROrb= 90 NOA= 16 NOB= 16 NVA= 74 NVB= 74 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 21 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2730888610D-01 E2= -0.8606365268D-01 alpha-beta T2 = 0.1686959256D+00 E2= -0.5356315799D+00 beta-beta T2 = 0.2730888610D-01 E2= -0.8606365268D-01 ANorm= 0.1106035125D+01 E2 = -0.7077588852D+00 EUMP2 = -0.23285562988010D+03 IDoAtm=111111111111111 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=11305653. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.26D-03 Max=2.40D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.43D-03 Max=9.94D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.72D-04 Max=2.84D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.19D-04 Max=1.02D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.14D-05 Max=1.47D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.59D-06 Max=4.21D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.56D-06 Max=9.76D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.97D-07 Max=2.04D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.87D-08 Max=4.77D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.22D-08 Max=1.15D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.94D-09 Max=2.41D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.40D-10 Max=6.88D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.00D-10 Max=1.73D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=4.74D-11 Max=4.23D-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 0.000133533 0.000047675 -0.000067360 2 6 -0.000161483 -0.000004239 0.000247306 3 6 0.000360510 0.000029932 -0.000222285 4 6 -0.000050260 -0.000038456 -0.000088575 5 1 -0.000089648 0.000040129 0.000048499 6 1 0.000102481 -0.000157586 -0.000049510 7 1 0.000045126 0.000062506 -0.000008048 8 8 -0.000530220 0.000135175 0.000159619 9 1 0.000223440 0.000104811 0.000037659 10 1 0.000002885 -0.000086364 0.000114582 11 1 0.000078424 -0.000178081 -0.000112037 12 1 0.000038298 0.000046044 -0.000078292 13 1 -0.000153936 0.000123808 0.000018874 14 1 0.000086797 0.000001642 -0.000023665 15 1 -0.000085947 -0.000126996 0.000023232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530220 RMS 0.000141365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408316 RMS 0.000084973 Search for a local minimum. Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.16D-06 DEPred=-7.40D-06 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 9.1745D-01 1.2544D-01 Trust test= 9.67D-01 RLast= 4.18D-02 DXMaxT set to 5.46D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00256 0.00295 0.00405 0.00772 0.03693 Eigenvalues --- 0.04626 0.04810 0.05044 0.05474 0.05503 Eigenvalues --- 0.05587 0.05710 0.07742 0.08343 0.12334 Eigenvalues --- 0.15693 0.15966 0.16000 0.16000 0.16073 Eigenvalues --- 0.16097 0.16771 0.17852 0.20524 0.22167 Eigenvalues --- 0.28550 0.28964 0.29583 0.31823 0.31972 Eigenvalues --- 0.32049 0.32088 0.32116 0.32152 0.32346 Eigenvalues --- 0.32944 0.34081 0.47085 0.57503 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.02495971D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94618 0.13236 -0.07062 -0.00793 Iteration 1 RMS(Cart)= 0.00303102 RMS(Int)= 0.00001112 Iteration 2 RMS(Cart)= 0.00001013 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88145 0.00005 0.00002 0.00001 0.00003 2.88148 R2 2.06308 -0.00018 -0.00001 -0.00032 -0.00033 2.06275 R3 2.06688 -0.00007 0.00001 -0.00016 -0.00015 2.06673 R4 2.06849 -0.00015 0.00007 -0.00037 -0.00031 2.06819 R5 2.88346 0.00005 0.00006 -0.00015 -0.00009 2.88337 R6 2.07404 -0.00022 0.00005 -0.00034 -0.00029 2.07376 R7 2.07860 -0.00008 0.00007 -0.00032 -0.00024 2.07835 R8 2.87666 -0.00010 -0.00010 -0.00020 -0.00030 2.87636 R9 2.71285 -0.00041 0.00036 -0.00014 0.00022 2.71307 R10 2.07195 -0.00011 0.00007 -0.00035 -0.00029 2.07166 R11 2.06478 -0.00007 0.00001 -0.00016 -0.00015 2.06464 R12 2.06839 -0.00019 0.00005 -0.00037 -0.00032 2.06806 R13 2.07203 -0.00007 0.00003 -0.00016 -0.00013 2.07190 R14 1.84149 -0.00018 0.00016 -0.00047 -0.00031 1.84118 A1 1.92657 0.00004 -0.00015 -0.00012 -0.00027 1.92630 A2 1.94170 0.00005 -0.00006 0.00023 0.00017 1.94187 A3 1.93043 0.00004 -0.00001 0.00030 0.00029 1.93072 A4 1.89758 -0.00007 0.00021 -0.00048 -0.00026 1.89731 A5 1.88145 -0.00002 -0.00004 0.00040 0.00035 1.88180 A6 1.88442 -0.00005 0.00005 -0.00033 -0.00028 1.88414 A7 1.96997 0.00002 0.00013 -0.00021 -0.00008 1.96989 A8 1.92613 -0.00005 -0.00005 -0.00024 -0.00030 1.92584 A9 1.92205 -0.00002 0.00023 -0.00035 -0.00012 1.92193 A10 1.89957 0.00001 -0.00032 0.00046 0.00014 1.89971 A11 1.88782 0.00003 0.00013 0.00009 0.00022 1.88804 A12 1.85424 0.00001 -0.00013 0.00029 0.00016 1.85441 A13 1.96559 -0.00001 0.00007 0.00001 0.00008 1.96567 A14 1.93976 0.00000 0.00017 -0.00065 -0.00048 1.93928 A15 1.90006 0.00005 -0.00001 0.00073 0.00073 1.90079 A16 1.93146 -0.00004 -0.00016 -0.00036 -0.00053 1.93093 A17 1.90909 -0.00001 -0.00006 0.00014 0.00008 1.90917 A18 1.81114 0.00003 -0.00002 0.00017 0.00015 1.81129 A19 1.92118 0.00011 -0.00011 0.00049 0.00038 1.92156 A20 1.94235 -0.00001 -0.00013 0.00026 0.00013 1.94248 A21 1.92321 0.00002 -0.00001 0.00011 0.00010 1.92331 A22 1.90064 -0.00006 0.00016 -0.00056 -0.00040 1.90024 A23 1.89188 -0.00005 0.00009 -0.00005 0.00004 1.89192 A24 1.88343 -0.00001 0.00001 -0.00028 -0.00028 1.88315 A25 1.85755 0.00013 -0.00012 0.00015 0.00003 1.85758 D1 0.99354 0.00004 -0.00057 0.00131 0.00074 0.99429 D2 3.12332 0.00004 -0.00093 0.00159 0.00065 3.12397 D3 -1.11818 0.00001 -0.00098 0.00159 0.00060 -1.11757 D4 3.10177 0.00002 -0.00043 0.00078 0.00034 3.10212 D5 -1.05164 0.00001 -0.00080 0.00105 0.00025 -1.05139 D6 0.99006 -0.00001 -0.00085 0.00105 0.00020 0.99026 D7 -1.08717 0.00001 -0.00041 0.00070 0.00029 -1.08688 D8 1.04261 0.00001 -0.00078 0.00098 0.00020 1.04281 D9 3.08430 -0.00002 -0.00083 0.00098 0.00015 3.08445 D10 3.10721 0.00000 -0.00203 -0.00120 -0.00324 3.10397 D11 -0.99746 -0.00007 -0.00206 -0.00218 -0.00424 -1.00170 D12 0.98684 -0.00001 -0.00200 -0.00191 -0.00390 0.98294 D13 0.96256 0.00004 -0.00182 -0.00109 -0.00290 0.95966 D14 3.14108 -0.00003 -0.00185 -0.00206 -0.00391 3.13717 D15 -1.15781 0.00003 -0.00178 -0.00179 -0.00357 -1.16138 D16 -1.04490 0.00000 -0.00157 -0.00172 -0.00329 -1.04819 D17 1.13361 -0.00007 -0.00160 -0.00269 -0.00429 1.12932 D18 3.11791 -0.00001 -0.00153 -0.00242 -0.00395 3.11396 D19 3.12217 -0.00001 0.00003 0.00025 0.00028 3.12245 D20 -1.05212 -0.00003 0.00008 0.00005 0.00012 -1.05200 D21 1.03651 -0.00004 0.00000 -0.00007 -0.00008 1.03643 D22 0.93912 0.00003 -0.00012 0.00137 0.00125 0.94037 D23 3.04801 0.00002 -0.00007 0.00117 0.00110 3.04911 D24 -1.14655 0.00001 -0.00015 0.00105 0.00090 -1.14565 D25 -1.04578 0.00003 0.00002 0.00129 0.00131 -1.04447 D26 1.06311 0.00001 0.00007 0.00109 0.00116 1.06427 D27 -3.13145 0.00000 -0.00001 0.00097 0.00096 -3.13049 D28 -1.10840 -0.00005 -0.00052 -0.00866 -0.00917 -1.11757 D29 1.08920 -0.00011 -0.00042 -0.00939 -0.00982 1.07939 D30 3.13532 -0.00012 -0.00058 -0.00930 -0.00988 3.12544 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.017519 0.001800 NO RMS Displacement 0.003029 0.001200 NO Predicted change in Energy=-2.133470D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001214 -0.004607 0.011241 2 6 0 -0.009711 0.030794 1.535603 3 6 0 1.391103 -0.002802 2.139506 4 6 0 1.375961 0.085514 3.658970 5 1 0 2.395844 0.038434 4.047947 6 1 0 0.910170 1.015823 3.998401 7 1 0 0.805667 -0.750367 4.081065 8 8 0 2.112720 -1.166364 1.707513 9 1 0 1.633093 -1.936074 2.063582 10 1 0 1.973622 0.831843 1.732251 11 1 0 -0.528167 0.929684 1.892607 12 1 0 -0.573970 -0.826964 1.929890 13 1 0 0.532357 -0.889408 -0.344449 14 1 0 -1.015131 -0.019698 -0.392386 15 1 0 0.510954 0.876326 -0.391144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524811 0.000000 3 C 2.541910 1.525814 0.000000 4 C 3.899227 2.536093 1.522104 0.000000 5 H 4.693730 3.478308 2.157163 1.092558 0.000000 6 H 4.214846 2.807462 2.173565 1.094372 1.779037 7 H 4.215064 2.784678 2.161305 1.096402 1.775378 8 O 2.947113 2.442836 1.435696 2.432734 2.647513 9 H 3.256639 2.616512 1.949837 2.588088 2.901409 10 H 2.748075 2.148013 1.096274 2.150919 2.483993 11 H 2.166260 1.097384 2.148043 2.731000 3.740275 12 H 2.165253 1.099818 2.141190 2.761261 3.748984 13 H 1.091559 2.162222 2.773725 4.205889 4.860722 14 H 1.093664 2.174986 3.492955 4.705516 5.599527 15 H 1.094437 2.167572 2.819879 4.216283 4.894937 6 7 8 9 10 6 H 0.000000 7 H 1.771209 0.000000 8 O 3.384706 2.741384 0.000000 9 H 3.602755 2.482090 0.974310 0.000000 10 H 2.510024 3.063403 2.003195 2.808399 0.000000 11 H 2.551588 3.064479 3.376678 3.593445 2.508831 12 H 3.142813 2.556720 2.717157 2.473687 3.046461 13 H 4.757415 4.436124 2.604764 2.847058 3.058207 14 H 4.904906 4.884767 3.938004 4.088688 3.764552 15 H 4.409869 4.767980 3.338053 3.898008 2.578794 11 12 13 14 15 11 H 0.000000 12 H 1.757640 0.000000 13 H 3.072170 2.529916 0.000000 14 H 2.521836 2.497853 1.775786 0.000000 15 H 2.509609 3.076598 1.766481 1.769688 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 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 -2.051469 -0.048106 0.101391 2 6 0 -0.721218 -0.693373 -0.271586 3 6 0 0.478428 0.027217 0.336450 4 6 0 1.799530 -0.651649 0.003837 5 1 0 2.629681 -0.092529 0.441920 6 1 0 1.825240 -1.678181 0.382282 7 1 0 1.942766 -0.689372 -1.082513 8 8 0 0.506034 1.407823 -0.056471 9 1 0 0.631028 1.416937 -1.022688 10 1 0 0.354107 0.067944 1.424890 11 1 0 -0.703518 -1.743055 0.047957 12 1 0 -0.598325 -0.702259 -1.364480 13 1 0 -2.062722 1.000877 -0.200288 14 1 0 -2.889448 -0.560460 -0.379635 15 1 0 -2.208710 -0.087019 1.183773 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9996521 3.4581643 2.6838699 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.4931171749 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.84D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/359586/Gau-27236.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000373 0.000156 0.000431 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=11327801. 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) = -232.147902318 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0018 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: 6 95 NBasis= 95 NAE= 21 NBE= 21 NFC= 5 NFV= 0 NROrb= 90 NOA= 16 NOB= 16 NVA= 74 NVB= 74 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 21 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2730611290D-01 E2= -0.8606097675D-01 alpha-beta T2 = 0.1686732757D+00 E2= -0.5356083879D+00 beta-beta T2 = 0.2730611290D-01 E2= -0.8606097675D-01 ANorm= 0.1106022378D+01 E2 = -0.7077303414D+00 EUMP2 = -0.23285563265907D+03 IDoAtm=111111111111111 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=11305615. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.26D-03 Max=2.39D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.43D-03 Max=9.92D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.72D-04 Max=2.84D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.19D-04 Max=1.02D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.14D-05 Max=1.47D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.59D-06 Max=4.23D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.56D-06 Max=9.70D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.97D-07 Max=2.05D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.88D-08 Max=4.99D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.23D-08 Max=1.17D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.96D-09 Max=2.48D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.45D-10 Max=7.01D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.03D-10 Max=1.75D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=4.77D-11 Max=4.20D-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 0.000068501 -0.000014911 0.000002289 2 6 -0.000122960 0.000102775 0.000132548 3 6 0.000330030 -0.000282994 -0.000153335 4 6 -0.000052915 0.000019192 -0.000028269 5 1 -0.000022993 0.000007965 0.000039854 6 1 0.000042164 -0.000055911 -0.000024294 7 1 0.000013563 0.000010094 -0.000000490 8 8 -0.000374889 0.000302939 0.000076660 9 1 0.000113795 0.000007724 0.000035929 10 1 0.000002837 -0.000009903 0.000047733 11 1 0.000027041 -0.000081639 -0.000066107 12 1 0.000035084 0.000005039 -0.000026731 13 1 -0.000062065 0.000034297 -0.000024532 14 1 0.000016433 -0.000002493 -0.000018533 15 1 -0.000013627 -0.000042175 0.000007277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374889 RMS 0.000110503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416887 RMS 0.000059170 Search for a local minimum. Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.78D-06 DEPred=-2.13D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 9.1745D-01 6.1158D-02 Trust test= 1.30D+00 RLast= 2.04D-02 DXMaxT set to 5.46D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00290 0.00299 0.00419 0.00456 0.03722 Eigenvalues --- 0.04618 0.04805 0.05130 0.05472 0.05506 Eigenvalues --- 0.05564 0.05739 0.07808 0.08243 0.12326 Eigenvalues --- 0.15389 0.15965 0.16000 0.16009 0.16033 Eigenvalues --- 0.16205 0.16761 0.17885 0.20782 0.22196 Eigenvalues --- 0.28707 0.28970 0.29561 0.31816 0.31967 Eigenvalues --- 0.32058 0.32090 0.32117 0.32156 0.32345 Eigenvalues --- 0.32936 0.34887 0.43393 0.59028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.31080259D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.87499 -0.78139 -0.21294 0.10218 0.01717 Iteration 1 RMS(Cart)= 0.00257246 RMS(Int)= 0.00001394 Iteration 2 RMS(Cart)= 0.00001289 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88148 0.00003 -0.00001 0.00018 0.00018 2.88165 R2 2.06275 -0.00005 -0.00026 0.00011 -0.00014 2.06260 R3 2.06673 -0.00001 -0.00014 0.00019 0.00005 2.06678 R4 2.06819 -0.00004 -0.00037 0.00026 -0.00011 2.06808 R5 2.88337 0.00004 -0.00018 0.00036 0.00018 2.88355 R6 2.07376 -0.00010 -0.00030 0.00004 -0.00026 2.07349 R7 2.07835 -0.00003 -0.00034 0.00018 -0.00016 2.07819 R8 2.87636 -0.00001 -0.00008 -0.00003 -0.00011 2.87624 R9 2.71307 -0.00042 -0.00035 -0.00046 -0.00081 2.71226 R10 2.07166 -0.00002 -0.00036 0.00026 -0.00010 2.07156 R11 2.06464 -0.00001 -0.00014 0.00019 0.00005 2.06469 R12 2.06806 -0.00007 -0.00033 0.00015 -0.00017 2.06789 R13 2.07190 -0.00001 -0.00017 0.00018 0.00001 2.07191 R14 1.84118 -0.00005 -0.00056 0.00021 -0.00035 1.84083 A1 1.92630 0.00006 0.00000 0.00022 0.00022 1.92652 A2 1.94187 0.00002 0.00022 -0.00016 0.00007 1.94193 A3 1.93072 0.00000 0.00029 -0.00008 0.00020 1.93093 A4 1.89731 -0.00005 -0.00058 0.00011 -0.00047 1.89685 A5 1.88180 -0.00002 0.00039 -0.00020 0.00019 1.88200 A6 1.88414 -0.00001 -0.00033 0.00010 -0.00023 1.88391 A7 1.96989 -0.00002 -0.00029 0.00002 -0.00027 1.96962 A8 1.92584 -0.00001 -0.00019 -0.00005 -0.00025 1.92559 A9 1.92193 -0.00001 -0.00047 0.00016 -0.00031 1.92162 A10 1.89971 0.00003 0.00069 -0.00009 0.00060 1.90031 A11 1.88804 0.00000 -0.00004 -0.00007 -0.00011 1.88793 A12 1.85441 0.00001 0.00036 0.00003 0.00039 1.85480 A13 1.96567 -0.00004 -0.00005 -0.00018 -0.00023 1.96544 A14 1.93928 -0.00001 -0.00064 0.00042 -0.00022 1.93906 A15 1.90079 0.00002 0.00059 -0.00027 0.00032 1.90111 A16 1.93093 0.00003 -0.00013 0.00031 0.00018 1.93110 A17 1.90917 0.00000 0.00011 -0.00027 -0.00016 1.90901 A18 1.81129 0.00000 0.00017 -0.00001 0.00016 1.81144 A19 1.92156 0.00007 0.00049 0.00015 0.00065 1.92221 A20 1.94248 -0.00002 0.00039 -0.00031 0.00009 1.94256 A21 1.92331 0.00000 0.00008 -0.00013 -0.00006 1.92325 A22 1.90024 -0.00003 -0.00063 0.00022 -0.00041 1.89983 A23 1.89192 -0.00003 -0.00010 0.00002 -0.00008 1.89184 A24 1.88315 0.00000 -0.00026 0.00005 -0.00021 1.88294 A25 1.85758 0.00010 0.00020 0.00048 0.00068 1.85826 D1 0.99429 0.00001 0.00155 0.00159 0.00314 0.99743 D2 3.12397 0.00002 0.00210 0.00146 0.00355 3.12752 D3 -1.11757 0.00002 0.00214 0.00155 0.00369 -1.11388 D4 3.10212 0.00000 0.00096 0.00178 0.00275 3.10486 D5 -1.05139 0.00001 0.00151 0.00164 0.00315 -1.04823 D6 0.99026 0.00001 0.00155 0.00174 0.00329 0.99355 D7 -1.08688 0.00000 0.00088 0.00175 0.00264 -1.08424 D8 1.04281 0.00001 0.00142 0.00162 0.00304 1.04585 D9 3.08445 0.00001 0.00147 0.00172 0.00319 3.08764 D10 3.10397 0.00000 0.00008 0.00084 0.00092 3.10490 D11 -1.00170 0.00001 -0.00062 0.00143 0.00081 -1.00089 D12 0.98294 0.00001 -0.00043 0.00150 0.00106 0.98400 D13 0.95966 0.00001 0.00003 0.00096 0.00099 0.96065 D14 3.13717 0.00002 -0.00067 0.00155 0.00088 3.13804 D15 -1.16138 0.00002 -0.00049 0.00161 0.00113 -1.16025 D16 -1.04819 -0.00001 -0.00073 0.00101 0.00027 -1.04791 D17 1.12932 -0.00001 -0.00144 0.00160 0.00016 1.12948 D18 3.11396 0.00000 -0.00125 0.00166 0.00041 3.11437 D19 3.12245 0.00000 0.00041 -0.00032 0.00008 3.12253 D20 -1.05200 -0.00001 0.00020 -0.00015 0.00006 -1.05194 D21 1.03643 -0.00001 0.00018 -0.00037 -0.00019 1.03624 D22 0.94037 0.00001 0.00139 -0.00097 0.00041 0.94079 D23 3.04911 0.00001 0.00118 -0.00080 0.00039 3.04950 D24 -1.14565 0.00001 0.00116 -0.00102 0.00014 -1.14551 D25 -1.04447 0.00000 0.00120 -0.00098 0.00022 -1.04425 D26 1.06427 0.00000 0.00100 -0.00080 0.00019 1.06446 D27 -3.13049 -0.00001 0.00097 -0.00102 -0.00005 -3.13054 D28 -1.11757 -0.00004 -0.00736 -0.00433 -0.01169 -1.12926 D29 1.07939 -0.00007 -0.00800 -0.00403 -0.01202 1.06736 D30 3.12544 -0.00006 -0.00784 -0.00421 -0.01205 3.11339 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.012775 0.001800 NO RMS Displacement 0.002574 0.001200 NO Predicted change in Energy=-1.360377D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000665 -0.004336 0.010936 2 6 0 -0.010181 0.031283 1.535386 3 6 0 1.390900 -0.002596 2.138889 4 6 0 1.375845 0.084642 3.658355 5 1 0 2.395542 0.037550 4.047899 6 1 0 0.909966 1.014524 3.998537 7 1 0 0.805503 -0.751525 4.079833 8 8 0 2.111994 -1.165589 1.705926 9 1 0 1.639089 -1.935315 2.070342 10 1 0 1.973412 0.832347 1.732379 11 1 0 -0.528736 0.930106 1.891990 12 1 0 -0.574181 -0.826626 1.929479 13 1 0 0.528733 -0.890851 -0.344832 14 1 0 -1.015713 -0.016433 -0.392787 15 1 0 0.512887 0.874952 -0.391734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524904 0.000000 3 C 2.541838 1.525907 0.000000 4 C 3.899064 2.535925 1.522043 0.000000 5 H 4.694066 3.478543 2.157599 1.092586 0.000000 6 H 4.214957 2.807231 2.173505 1.094279 1.778722 7 H 4.214495 2.784302 2.161214 1.096407 1.775354 8 O 2.946050 2.442379 1.435265 2.432483 2.648165 9 H 3.264087 2.621789 1.949795 2.582888 2.893984 10 H 2.748660 2.148290 1.096221 2.150706 2.484256 11 H 2.166059 1.097246 2.148464 2.731718 3.741123 12 H 2.165044 1.099733 2.141126 2.760801 3.748834 13 H 1.091483 2.162402 2.775103 4.206506 4.862405 14 H 1.093693 2.175138 3.493045 4.705478 5.599935 15 H 1.094378 2.167757 2.818697 4.215746 4.894484 6 7 8 9 10 6 H 0.000000 7 H 1.771002 0.000000 8 O 3.384350 2.741131 0.000000 9 H 3.598764 2.476747 0.974124 0.000000 10 H 2.509897 3.063201 2.002911 2.808192 0.000000 11 H 2.552358 3.065083 3.376391 3.597487 2.509139 12 H 3.142216 2.556010 2.716691 2.479435 3.046517 13 H 4.758219 4.435501 2.605342 2.856022 3.061260 14 H 4.904574 4.884825 3.937983 4.098426 3.764522 15 H 4.410401 4.767176 3.334836 3.902276 2.578140 11 12 13 14 15 11 H 0.000000 12 H 1.757720 0.000000 13 H 3.072051 2.528445 0.000000 14 H 2.520573 2.498857 1.775450 0.000000 15 H 2.510661 3.076543 1.766497 1.769516 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 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 -2.051495 -0.047603 0.100909 2 6 0 -0.721311 -0.693693 -0.271261 3 6 0 0.478278 0.027284 0.336664 4 6 0 1.799291 -0.651536 0.003884 5 1 0 2.629974 -0.092844 0.441575 6 1 0 1.825175 -1.677974 0.382303 7 1 0 1.942183 -0.689498 -1.082509 8 8 0 0.505356 1.407359 -0.056586 9 1 0 0.641078 1.417073 -1.021159 10 1 0 0.354386 0.068149 1.425095 11 1 0 -0.704469 -1.743073 0.048840 12 1 0 -0.598239 -0.702861 -1.364048 13 1 0 -2.063732 1.000242 -0.204389 14 1 0 -2.889833 -0.561731 -0.377658 15 1 0 -2.207947 -0.083075 1.183465 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0025312 3.4583997 2.6841675 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.5043083059 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.84D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/359586/Gau-27236.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000184 0.000085 0.000079 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=11327801. 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) = -232.147938294 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0018 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: 6 95 NBasis= 95 NAE= 21 NBE= 21 NFC= 5 NFV= 0 NROrb= 90 NOA= 16 NOB= 16 NVA= 74 NVB= 74 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 21 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2730288212D-01 E2= -0.8605759068D-01 alpha-beta T2 = 0.1686506538D+00 E2= -0.5355809316D+00 beta-beta T2 = 0.2730288212D-01 E2= -0.8605759068D-01 ANorm= 0.1106009231D+01 E2 = -0.7076961130D+00 EUMP2 = -0.23285563440740D+03 IDoAtm=111111111111111 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=11305634. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.26D-03 Max=2.37D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.43D-03 Max=9.91D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.71D-04 Max=2.83D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.19D-04 Max=1.02D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.14D-05 Max=1.48D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.59D-06 Max=4.27D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.56D-06 Max=9.59D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.98D-07 Max=2.10D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.91D-08 Max=5.28D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.24D-08 Max=1.19D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.99D-09 Max=2.57D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.54D-10 Max=7.12D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.07D-10 Max=1.76D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=4.81D-11 Max=4.19D-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 -0.000026606 -0.000031171 0.000011999 2 6 -0.000037380 0.000028540 -0.000024826 3 6 0.000160779 -0.000179994 -0.000057216 4 6 -0.000027799 0.000023611 0.000050476 5 1 -0.000008886 -0.000006976 -0.000011014 6 1 -0.000000681 -0.000009913 -0.000021300 7 1 0.000001435 -0.000001730 0.000003351 8 8 -0.000071950 0.000237289 -0.000013066 9 1 -0.000032763 -0.000088334 0.000047666 10 1 -0.000009895 0.000022178 -0.000004676 11 1 0.000016710 -0.000003593 0.000003746 12 1 0.000002360 -0.000001880 0.000001643 13 1 0.000007355 0.000015137 -0.000010603 14 1 0.000007473 0.000004449 0.000016471 15 1 0.000019848 -0.000007613 0.000007347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237289 RMS 0.000056930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183744 RMS 0.000028217 Search for a local minimum. Step number 7 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.75D-06 DEPred=-1.36D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 9.1745D-01 6.8884D-02 Trust test= 1.29D+00 RLast= 2.30D-02 DXMaxT set to 5.46D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00271 0.00296 0.00385 0.00438 0.03722 Eigenvalues --- 0.04584 0.04823 0.05131 0.05480 0.05510 Eigenvalues --- 0.05628 0.05751 0.07834 0.08346 0.12331 Eigenvalues --- 0.15005 0.15983 0.16001 0.16010 0.16055 Eigenvalues --- 0.16375 0.16716 0.17927 0.20659 0.22198 Eigenvalues --- 0.28616 0.28999 0.29705 0.31835 0.31963 Eigenvalues --- 0.32060 0.32092 0.32118 0.32154 0.32361 Eigenvalues --- 0.33066 0.34748 0.39381 0.61170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.97720604D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.38732 -0.61829 0.18656 0.05116 -0.00675 Iteration 1 RMS(Cart)= 0.00093409 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88165 -0.00002 0.00008 -0.00017 -0.00010 2.88155 R2 2.06260 -0.00001 -0.00002 -0.00002 -0.00004 2.06257 R3 2.06678 -0.00001 0.00004 -0.00008 -0.00004 2.06674 R4 2.06808 0.00000 0.00001 -0.00002 -0.00001 2.06807 R5 2.88355 0.00001 0.00013 -0.00008 0.00005 2.88360 R6 2.07349 -0.00001 -0.00008 0.00004 -0.00005 2.07345 R7 2.07819 0.00000 0.00000 -0.00002 -0.00002 2.07818 R8 2.87624 0.00002 0.00000 0.00009 0.00009 2.87633 R9 2.71226 -0.00018 -0.00045 -0.00014 -0.00059 2.71166 R10 2.07156 0.00001 0.00002 0.00001 0.00004 2.07160 R11 2.06469 -0.00001 0.00004 -0.00008 -0.00004 2.06465 R12 2.06789 -0.00001 -0.00002 -0.00004 -0.00006 2.06782 R13 2.07191 0.00000 0.00002 -0.00001 0.00001 2.07192 R14 1.84083 0.00010 -0.00002 0.00016 0.00014 1.84097 A1 1.92652 0.00002 0.00019 -0.00001 0.00019 1.92670 A2 1.94193 -0.00002 -0.00002 -0.00005 -0.00007 1.94186 A3 1.93093 -0.00001 0.00001 -0.00013 -0.00012 1.93081 A4 1.89685 0.00000 -0.00012 0.00019 0.00007 1.89692 A5 1.88200 -0.00001 -0.00005 -0.00011 -0.00016 1.88183 A6 1.88391 0.00002 -0.00002 0.00011 0.00009 1.88400 A7 1.96962 0.00000 -0.00004 -0.00001 -0.00006 1.96956 A8 1.92559 0.00001 -0.00007 0.00010 0.00003 1.92562 A9 1.92162 0.00000 -0.00005 0.00004 -0.00001 1.92161 A10 1.90031 -0.00001 0.00013 -0.00027 -0.00014 1.90018 A11 1.88793 0.00000 -0.00004 0.00010 0.00006 1.88799 A12 1.85480 0.00000 0.00009 0.00004 0.00013 1.85493 A13 1.96544 -0.00004 -0.00015 -0.00017 -0.00032 1.96512 A14 1.93906 0.00000 0.00009 -0.00007 0.00002 1.93908 A15 1.90111 0.00000 -0.00004 -0.00015 -0.00020 1.90091 A16 1.93110 0.00003 0.00016 0.00019 0.00034 1.93145 A17 1.90901 0.00001 -0.00009 0.00008 -0.00001 1.90900 A18 1.81144 -0.00001 0.00006 0.00014 0.00020 1.81165 A19 1.92221 -0.00001 0.00018 -0.00016 0.00002 1.92223 A20 1.94256 -0.00002 -0.00005 -0.00009 -0.00015 1.94242 A21 1.92325 0.00001 -0.00005 0.00011 0.00007 1.92332 A22 1.89983 0.00002 -0.00004 0.00010 0.00006 1.89989 A23 1.89184 0.00000 -0.00004 0.00004 0.00000 1.89184 A24 1.88294 0.00001 0.00001 0.00000 0.00001 1.88294 A25 1.85826 0.00002 0.00034 -0.00011 0.00023 1.85849 D1 0.99743 0.00000 0.00144 -0.00010 0.00133 0.99876 D2 3.12752 -0.00001 0.00152 -0.00039 0.00114 3.12866 D3 -1.11388 0.00000 0.00156 -0.00025 0.00131 -1.11257 D4 3.10486 0.00001 0.00141 0.00010 0.00150 3.10636 D5 -1.04823 0.00000 0.00149 -0.00019 0.00131 -1.04693 D6 0.99355 0.00001 0.00152 -0.00005 0.00148 0.99503 D7 -1.08424 0.00001 0.00137 0.00012 0.00149 -1.08275 D8 1.04585 0.00000 0.00146 -0.00017 0.00129 1.04714 D9 3.08764 0.00001 0.00149 -0.00003 0.00146 3.08910 D10 3.10490 0.00000 0.00065 0.00000 0.00065 3.10555 D11 -1.00089 0.00001 0.00081 0.00007 0.00087 -1.00002 D12 0.98400 0.00001 0.00090 0.00011 0.00102 0.98501 D13 0.96065 -0.00001 0.00068 0.00007 0.00075 0.96140 D14 3.13804 0.00001 0.00083 0.00014 0.00098 3.13902 D15 -1.16025 0.00000 0.00093 0.00019 0.00112 -1.15913 D16 -1.04791 -0.00001 0.00053 0.00011 0.00064 -1.04727 D17 1.12948 0.00001 0.00069 0.00018 0.00087 1.13035 D18 3.11437 0.00001 0.00078 0.00022 0.00101 3.11538 D19 3.12253 0.00001 -0.00001 0.00044 0.00043 3.12297 D20 -1.05194 0.00001 0.00002 0.00041 0.00042 -1.05152 D21 1.03624 0.00001 -0.00004 0.00042 0.00038 1.03662 D22 0.94079 0.00001 -0.00013 0.00052 0.00039 0.94117 D23 3.04950 0.00001 -0.00010 0.00048 0.00038 3.04987 D24 -1.14551 0.00001 -0.00016 0.00049 0.00033 -1.14517 D25 -1.04425 -0.00001 -0.00024 0.00019 -0.00004 -1.04429 D26 1.06446 -0.00001 -0.00021 0.00016 -0.00005 1.06441 D27 -3.13054 -0.00001 -0.00026 0.00017 -0.00009 -3.13064 D28 -1.12926 0.00000 -0.00183 -0.00076 -0.00260 -1.13186 D29 1.06736 -0.00003 -0.00185 -0.00089 -0.00275 1.06461 D30 3.11339 0.00000 -0.00186 -0.00063 -0.00249 3.11091 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003227 0.001800 NO RMS Displacement 0.000934 0.001200 YES Predicted change in Energy=-1.486045D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000510 -0.004586 0.011004 2 6 0 -0.010200 0.031486 1.535392 3 6 0 1.390986 -0.002502 2.138715 4 6 0 1.375629 0.084300 3.658251 5 1 0 2.395259 0.037615 4.047962 6 1 0 0.909221 1.013869 3.998455 7 1 0 0.805603 -0.752223 4.079462 8 8 0 2.112054 -1.164910 1.705181 9 1 0 1.640797 -1.934983 2.071194 10 1 0 1.973122 0.832893 1.732541 11 1 0 -0.528350 0.930592 1.891796 12 1 0 -0.574360 -0.826172 1.929774 13 1 0 0.527152 -0.891940 -0.344725 14 1 0 -1.015917 -0.015062 -0.392583 15 1 0 0.514220 0.873757 -0.391821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524852 0.000000 3 C 2.541767 1.525934 0.000000 4 C 3.898879 2.535712 1.522090 0.000000 5 H 4.694000 3.478402 2.157638 1.092566 0.000000 6 H 4.214590 2.806615 2.173417 1.094246 1.778716 7 H 4.214201 2.784246 2.161309 1.096413 1.775344 8 O 2.945370 2.442162 1.434951 2.432556 2.648565 9 H 3.265173 2.622951 1.949730 2.581970 2.892744 10 H 2.748865 2.148182 1.096241 2.150755 2.484319 11 H 2.166016 1.097221 2.148367 2.731613 3.740849 12 H 2.164984 1.099723 2.141184 2.760262 3.748531 13 H 1.091464 2.162477 2.775749 4.206754 4.863086 14 H 1.093671 2.175022 3.492965 4.705169 5.599762 15 H 1.094373 2.167623 2.817829 4.215252 4.893783 6 7 8 9 10 6 H 0.000000 7 H 1.770983 0.000000 8 O 3.384227 2.741230 0.000000 9 H 3.597953 2.475806 0.974198 0.000000 10 H 2.509781 3.063288 2.002815 2.808249 0.000000 11 H 2.551776 3.065482 3.376046 3.598458 2.508439 12 H 3.141051 2.555567 2.716984 2.481205 3.046483 13 H 4.758288 4.435143 2.605483 2.857413 3.062828 14 H 4.903679 4.884724 3.937888 4.100538 3.764244 15 H 4.410236 4.766665 3.332665 3.901876 2.577398 11 12 13 14 15 11 H 0.000000 12 H 1.757777 0.000000 13 H 3.072090 2.528043 0.000000 14 H 2.519994 2.499242 1.775462 0.000000 15 H 2.510993 3.076454 1.766373 1.769554 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 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 -2.051346 -0.047600 0.100565 2 6 0 -0.721156 -0.693980 -0.270865 3 6 0 0.478310 0.027536 0.336729 4 6 0 1.799284 -0.651357 0.003727 5 1 0 2.630046 -0.092794 0.441385 6 1 0 1.824993 -1.677788 0.382080 7 1 0 1.942105 -0.689286 -1.082682 8 8 0 0.504791 1.407279 -0.056580 9 1 0 0.642710 1.417221 -1.020915 10 1 0 0.354519 0.068241 1.425197 11 1 0 -0.704272 -1.743030 0.050233 12 1 0 -0.597931 -0.704040 -1.363617 13 1 0 -2.064224 0.999642 -0.206700 14 1 0 -2.889662 -0.563071 -0.376544 15 1 0 -2.207161 -0.080916 1.183276 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0031430 3.4589940 2.6844664 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.5129911923 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.84D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/359586/Gau-27236.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000139 0.000008 -0.000048 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=11327801. 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) = -232.147945560 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0018 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: 6 95 NBasis= 95 NAE= 21 NBE= 21 NFC= 5 NFV= 0 NROrb= 90 NOA= 16 NOB= 16 NVA= 74 NVB= 74 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 21 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2730200675D-01 E2= -0.8605754252D-01 alpha-beta T2 = 0.1686431772D+00 E2= -0.5355739477D+00 beta-beta T2 = 0.2730200675D-01 E2= -0.8605754252D-01 ANorm= 0.1106005059D+01 E2 = -0.7076890327D+00 EUMP2 = -0.23285563459292D+03 IDoAtm=111111111111111 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=11305634. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.26D-03 Max=2.36D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.43D-03 Max=9.91D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.71D-04 Max=2.83D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.19D-04 Max=1.02D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.14D-05 Max=1.49D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.59D-06 Max=4.28D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.56D-06 Max=9.56D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.98D-07 Max=2.11D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.92D-08 Max=5.36D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.24D-08 Max=1.19D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.00D-09 Max=2.58D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.56D-10 Max=7.14D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.08D-10 Max=1.75D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=4.83D-11 Max=4.19D-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 -0.000017623 -0.000005229 0.000000479 2 6 -0.000014069 0.000007708 -0.000018994 3 6 0.000018797 -0.000053301 -0.000005796 4 6 0.000004840 0.000008595 0.000015423 5 1 0.000006615 -0.000004091 0.000003480 6 1 -0.000002643 0.000003270 -0.000005820 7 1 -0.000000816 -0.000001341 -0.000004834 8 8 0.000008877 0.000048868 0.000000717 9 1 -0.000011313 -0.000021428 0.000009241 10 1 -0.000000048 0.000007295 0.000002022 11 1 -0.000002372 0.000004948 0.000004496 12 1 -0.000003352 -0.000000140 0.000005599 13 1 0.000006649 -0.000000682 -0.000001673 14 1 -0.000001179 0.000000711 -0.000000242 15 1 0.000007639 0.000004817 -0.000004098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053301 RMS 0.000013423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028297 RMS 0.000006937 Search for a local minimum. Step number 8 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.86D-07 DEPred=-1.49D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 6.82D-03 DXMaxT set to 5.46D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00267 0.00297 0.00374 0.00435 0.03732 Eigenvalues --- 0.04447 0.04824 0.05167 0.05477 0.05516 Eigenvalues --- 0.05574 0.05744 0.07838 0.08340 0.12356 Eigenvalues --- 0.15062 0.15976 0.15997 0.16020 0.16079 Eigenvalues --- 0.16244 0.16569 0.18073 0.20147 0.22254 Eigenvalues --- 0.28128 0.28978 0.29973 0.31828 0.31984 Eigenvalues --- 0.32056 0.32082 0.32124 0.32168 0.32358 Eigenvalues --- 0.33093 0.35257 0.38821 0.57820 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99771 0.07069 -0.15045 0.07009 0.01197 Iteration 1 RMS(Cart)= 0.00018974 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88155 0.00001 0.00001 0.00000 0.00001 2.88157 R2 2.06257 0.00000 0.00001 0.00000 0.00001 2.06258 R3 2.06674 0.00000 0.00001 -0.00001 0.00000 2.06674 R4 2.06807 0.00001 0.00001 0.00001 0.00002 2.06809 R5 2.88360 0.00003 0.00003 0.00007 0.00010 2.88370 R6 2.07345 0.00001 -0.00001 0.00002 0.00001 2.07346 R7 2.07818 0.00000 0.00001 0.00000 0.00001 2.07819 R8 2.87633 0.00001 0.00001 0.00003 0.00004 2.87637 R9 2.71166 -0.00003 -0.00011 -0.00001 -0.00012 2.71155 R10 2.07160 0.00000 0.00001 0.00000 0.00002 2.07161 R11 2.06465 0.00001 0.00001 0.00001 0.00002 2.06467 R12 2.06782 0.00000 0.00000 -0.00001 0.00000 2.06782 R13 2.07192 0.00000 0.00001 -0.00001 0.00000 2.07192 R14 1.84097 0.00003 0.00001 0.00003 0.00004 1.84101 A1 1.92670 0.00000 0.00005 -0.00004 0.00001 1.92672 A2 1.94186 0.00000 -0.00001 0.00003 0.00002 1.94188 A3 1.93081 0.00000 -0.00001 0.00000 -0.00001 1.93080 A4 1.89692 0.00000 -0.00001 0.00004 0.00002 1.89694 A5 1.88183 0.00000 -0.00003 -0.00003 -0.00006 1.88177 A6 1.88400 0.00000 0.00001 0.00001 0.00002 1.88402 A7 1.96956 0.00001 0.00000 0.00004 0.00004 1.96961 A8 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A9 1.92161 0.00000 0.00000 0.00002 0.00002 1.92163 A10 1.90018 0.00000 0.00002 -0.00006 -0.00004 1.90013 A11 1.88799 0.00000 -0.00001 0.00002 0.00000 1.88799 A12 1.85493 0.00000 0.00001 -0.00003 -0.00002 1.85490 A13 1.96512 0.00000 -0.00004 0.00002 -0.00001 1.96510 A14 1.93908 0.00001 0.00004 0.00008 0.00012 1.93920 A15 1.90091 0.00000 -0.00004 -0.00003 -0.00007 1.90084 A16 1.93145 0.00000 0.00005 0.00000 0.00004 1.93149 A17 1.90900 0.00000 -0.00002 -0.00007 -0.00008 1.90891 A18 1.81165 0.00000 0.00001 -0.00001 0.00000 1.81165 A19 1.92223 0.00000 0.00002 0.00002 0.00004 1.92227 A20 1.94242 -0.00001 -0.00002 -0.00004 -0.00006 1.94236 A21 1.92332 -0.00001 -0.00001 -0.00003 -0.00004 1.92327 A22 1.89989 0.00000 0.00001 0.00003 0.00004 1.89993 A23 1.89184 0.00000 -0.00001 0.00001 0.00000 1.89185 A24 1.88294 0.00001 0.00002 0.00001 0.00002 1.88296 A25 1.85849 0.00000 0.00007 -0.00003 0.00004 1.85853 D1 0.99876 0.00000 0.00028 -0.00018 0.00010 0.99886 D2 3.12866 0.00000 0.00029 -0.00022 0.00007 3.12873 D3 -1.11257 0.00000 0.00030 -0.00025 0.00005 -1.11252 D4 3.10636 0.00000 0.00029 -0.00014 0.00014 3.10651 D5 -1.04693 0.00000 0.00030 -0.00019 0.00012 -1.04681 D6 0.99503 0.00000 0.00031 -0.00021 0.00010 0.99513 D7 -1.08275 0.00000 0.00029 -0.00012 0.00017 -1.08258 D8 1.04714 0.00000 0.00030 -0.00016 0.00014 1.04729 D9 3.08910 0.00000 0.00031 -0.00018 0.00012 3.08922 D10 3.10555 0.00000 0.00025 -0.00008 0.00017 3.10572 D11 -1.00002 0.00000 0.00031 0.00000 0.00031 -0.99971 D12 0.98501 0.00000 0.00032 0.00001 0.00034 0.98535 D13 0.96140 0.00000 0.00025 -0.00007 0.00017 0.96157 D14 3.13902 0.00000 0.00031 0.00000 0.00031 3.13933 D15 -1.15913 0.00000 0.00032 0.00002 0.00034 -1.15880 D16 -1.04727 0.00000 0.00024 -0.00002 0.00022 -1.04705 D17 1.13035 0.00000 0.00030 0.00006 0.00036 1.13071 D18 3.11538 0.00001 0.00031 0.00008 0.00039 3.11577 D19 3.12297 0.00000 -0.00002 -0.00006 -0.00008 3.12288 D20 -1.05152 0.00001 -0.00001 -0.00003 -0.00004 -1.05156 D21 1.03662 0.00000 -0.00001 -0.00007 -0.00009 1.03654 D22 0.94117 -0.00001 -0.00008 -0.00019 -0.00026 0.94091 D23 3.04987 0.00000 -0.00007 -0.00016 -0.00023 3.04965 D24 -1.14517 -0.00001 -0.00007 -0.00020 -0.00027 -1.14544 D25 -1.04429 0.00000 -0.00010 -0.00014 -0.00024 -1.04453 D26 1.06441 0.00000 -0.00009 -0.00011 -0.00020 1.06421 D27 -3.13064 0.00000 -0.00009 -0.00015 -0.00024 -3.13088 D28 -1.13186 0.00000 0.00014 -0.00027 -0.00013 -1.13199 D29 1.06461 0.00000 0.00016 -0.00018 -0.00003 1.06459 D30 3.11091 0.00000 0.00016 -0.00027 -0.00011 3.11080 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000644 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-1.090472D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5249 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0915 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5259 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0972 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0997 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5221 -DE/DX = 0.0 ! ! R9 R(3,8) 1.435 -DE/DX = 0.0 ! ! R10 R(3,10) 1.0962 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0942 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0964 -DE/DX = 0.0 ! ! R14 R(8,9) 0.9742 -DE/DX = 0.0 ! ! A1 A(2,1,13) 110.3921 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.2604 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.6272 -DE/DX = 0.0 ! ! A4 A(13,1,14) 108.6854 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.8211 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.9455 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8477 -DE/DX = 0.0 ! ! A8 A(1,2,11) 110.33 -DE/DX = 0.0 ! ! A9 A(1,2,12) 110.1002 -DE/DX = 0.0 ! ! A10 A(3,2,11) 108.872 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.1738 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.2794 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.5929 -DE/DX = 0.0 ! ! A14 A(2,3,8) 111.101 -DE/DX = 0.0 ! ! A15 A(2,3,10) 108.914 -DE/DX = 0.0 ! ! A16 A(4,3,8) 110.6638 -DE/DX = 0.0 ! ! A17 A(4,3,10) 109.3776 -DE/DX = 0.0 ! ! A18 A(8,3,10) 103.7998 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.1356 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.2924 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.1978 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.8556 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.3947 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.8846 -DE/DX = 0.0 ! ! A25 A(3,8,9) 106.4837 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 57.225 -DE/DX = 0.0 ! ! D2 D(13,1,2,11) 179.2589 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) -63.7456 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) 177.9816 -DE/DX = 0.0 ! ! D5 D(14,1,2,11) -59.9846 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 57.0109 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -62.037 -DE/DX = 0.0 ! ! D8 D(15,1,2,11) 59.9969 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) 176.9924 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 177.9349 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -57.2967 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 56.4372 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) 55.0842 -DE/DX = 0.0 ! ! D14 D(11,2,3,8) 179.8526 -DE/DX = 0.0 ! ! D15 D(11,2,3,10) -66.4135 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -60.0043 -DE/DX = 0.0 ! ! D17 D(12,2,3,8) 64.7641 -DE/DX = 0.0 ! ! D18 D(12,2,3,10) 178.4981 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.9328 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -60.2476 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 59.394 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 53.9252 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 174.7449 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -65.6135 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -59.8336 -DE/DX = 0.0 ! ! D26 D(10,3,4,6) 60.9861 -DE/DX = 0.0 ! ! D27 D(10,3,4,7) -179.3723 -DE/DX = 0.0 ! ! D28 D(2,3,8,9) -64.8506 -DE/DX = 0.0 ! ! D29 D(4,3,8,9) 60.9978 -DE/DX = 0.0 ! ! D30 D(10,3,8,9) 178.2418 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000510 -0.004586 0.011004 2 6 0 -0.010200 0.031486 1.535392 3 6 0 1.390986 -0.002502 2.138715 4 6 0 1.375629 0.084300 3.658251 5 1 0 2.395259 0.037615 4.047962 6 1 0 0.909221 1.013869 3.998455 7 1 0 0.805603 -0.752223 4.079462 8 8 0 2.112054 -1.164910 1.705181 9 1 0 1.640797 -1.934983 2.071194 10 1 0 1.973122 0.832893 1.732541 11 1 0 -0.528350 0.930592 1.891796 12 1 0 -0.574360 -0.826172 1.929774 13 1 0 0.527152 -0.891940 -0.344725 14 1 0 -1.015917 -0.015062 -0.392583 15 1 0 0.514220 0.873757 -0.391821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524852 0.000000 3 C 2.541767 1.525934 0.000000 4 C 3.898879 2.535712 1.522090 0.000000 5 H 4.694000 3.478402 2.157638 1.092566 0.000000 6 H 4.214590 2.806615 2.173417 1.094246 1.778716 7 H 4.214201 2.784246 2.161309 1.096413 1.775344 8 O 2.945370 2.442162 1.434951 2.432556 2.648565 9 H 3.265173 2.622951 1.949730 2.581970 2.892744 10 H 2.748865 2.148182 1.096241 2.150755 2.484319 11 H 2.166016 1.097221 2.148367 2.731613 3.740849 12 H 2.164984 1.099723 2.141184 2.760262 3.748531 13 H 1.091464 2.162477 2.775749 4.206754 4.863086 14 H 1.093671 2.175022 3.492965 4.705169 5.599762 15 H 1.094373 2.167623 2.817829 4.215252 4.893783 6 7 8 9 10 6 H 0.000000 7 H 1.770983 0.000000 8 O 3.384227 2.741230 0.000000 9 H 3.597953 2.475806 0.974198 0.000000 10 H 2.509781 3.063288 2.002815 2.808249 0.000000 11 H 2.551776 3.065482 3.376046 3.598458 2.508439 12 H 3.141051 2.555567 2.716984 2.481205 3.046483 13 H 4.758288 4.435143 2.605483 2.857413 3.062828 14 H 4.903679 4.884724 3.937888 4.100538 3.764244 15 H 4.410236 4.766665 3.332665 3.901876 2.577398 11 12 13 14 15 11 H 0.000000 12 H 1.757777 0.000000 13 H 3.072090 2.528043 0.000000 14 H 2.519994 2.499242 1.775462 0.000000 15 H 2.510993 3.076454 1.766373 1.769554 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 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 -2.051346 -0.047600 0.100565 2 6 0 -0.721156 -0.693980 -0.270865 3 6 0 0.478310 0.027536 0.336729 4 6 0 1.799284 -0.651357 0.003727 5 1 0 2.630046 -0.092794 0.441385 6 1 0 1.824993 -1.677788 0.382080 7 1 0 1.942105 -0.689286 -1.082682 8 8 0 0.504791 1.407279 -0.056580 9 1 0 0.642710 1.417221 -1.020915 10 1 0 0.354519 0.068241 1.425197 11 1 0 -0.704272 -1.743030 0.050233 12 1 0 -0.597931 -0.704040 -1.363617 13 1 0 -2.064224 0.999642 -0.206700 14 1 0 -2.889662 -0.563071 -0.376544 15 1 0 -2.207161 -0.080916 1.183276 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0031430 3.4589940 2.6844664 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.55609 -11.27658 -11.22212 -11.21776 -11.21001 Alpha occ. eigenvalues -- -1.34873 -1.06033 -0.98572 -0.86576 -0.80018 Alpha occ. eigenvalues -- -0.65144 -0.64132 -0.61533 -0.57819 -0.56681 Alpha occ. eigenvalues -- -0.52868 -0.51504 -0.49641 -0.48184 -0.46109 Alpha occ. eigenvalues -- -0.42838 Alpha virt. eigenvalues -- 0.21327 0.25732 0.26785 0.28724 0.30127 Alpha virt. eigenvalues -- 0.32031 0.32922 0.33105 0.34017 0.35318 Alpha virt. eigenvalues -- 0.41978 0.42575 0.43781 0.44539 0.69272 Alpha virt. eigenvalues -- 0.71614 0.75601 0.77907 0.80956 0.83476 Alpha virt. eigenvalues -- 0.87940 0.91177 0.94784 0.99788 1.03375 Alpha virt. eigenvalues -- 1.10903 1.11461 1.13578 1.15608 1.17418 Alpha virt. eigenvalues -- 1.17883 1.18835 1.19373 1.20509 1.22303 Alpha virt. eigenvalues -- 1.23292 1.25962 1.28955 1.36935 1.43380 Alpha virt. eigenvalues -- 1.59602 1.62920 1.67242 1.75209 1.84706 Alpha virt. eigenvalues -- 1.92654 1.94639 2.03962 2.07948 2.15350 Alpha virt. eigenvalues -- 2.19533 2.21149 2.26048 2.32046 2.34388 Alpha virt. eigenvalues -- 2.44752 2.51500 2.52902 2.54822 2.60009 Alpha virt. eigenvalues -- 2.64516 2.69772 2.71599 2.81142 2.88964 Alpha virt. eigenvalues -- 2.93483 3.05039 3.12604 3.24061 4.18375 Alpha virt. eigenvalues -- 4.58705 4.67822 4.81222 4.97313 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100455 0.333311 -0.053524 0.004798 -0.000105 -0.000146 2 C 0.333311 5.152486 0.358044 -0.071304 0.005105 -0.000063 3 C -0.053524 0.358044 4.753718 0.364590 -0.035235 -0.033353 4 C 0.004798 -0.071304 0.364590 5.154134 0.391456 0.376720 5 H -0.000105 0.005105 -0.035235 0.391456 0.510892 -0.022897 6 H -0.000146 -0.000063 -0.033353 0.376720 -0.022897 0.541878 7 H -0.000100 -0.006309 -0.035620 0.380876 -0.027205 -0.026079 8 O -0.002595 -0.054444 0.213637 -0.050194 0.001239 0.003138 9 H -0.000305 -0.004513 -0.027135 -0.004752 -0.000416 -0.000019 10 H -0.004237 -0.052696 0.413515 -0.047514 -0.003793 -0.000681 11 H -0.036613 0.386262 -0.037564 -0.001259 -0.000104 0.000305 12 H -0.041246 0.387315 -0.040238 -0.005281 -0.000129 0.000363 13 H 0.392918 -0.036413 -0.006515 0.000104 -0.000001 -0.000011 14 H 0.393391 -0.037402 0.004342 -0.000074 0.000001 -0.000002 15 H 0.392405 -0.039449 -0.003921 -0.000077 0.000000 0.000006 7 8 9 10 11 12 1 C -0.000100 -0.002595 -0.000305 -0.004237 -0.036613 -0.041246 2 C -0.006309 -0.054444 -0.004513 -0.052696 0.386262 0.387315 3 C -0.035620 0.213637 -0.027135 0.413515 -0.037564 -0.040238 4 C 0.380876 -0.050194 -0.004752 -0.047514 -0.001259 -0.005281 5 H -0.027205 0.001239 -0.000416 -0.003793 -0.000104 -0.000129 6 H -0.026079 0.003138 -0.000019 -0.000681 0.000305 0.000363 7 H 0.558691 -0.000983 0.003887 0.004462 0.000384 0.003419 8 O -0.000983 8.415030 0.252546 -0.040656 0.003142 -0.001078 9 H 0.003887 0.252546 0.345405 0.006336 -0.000001 0.004030 10 H 0.004462 -0.040656 0.006336 0.550122 -0.000195 0.004942 11 H 0.000384 0.003142 -0.000001 -0.000195 0.558437 -0.028409 12 H 0.003419 -0.001078 0.004030 0.004942 -0.028409 0.577482 13 H 0.000004 0.007298 0.000078 0.000191 0.004002 -0.002142 14 H 0.000000 0.000075 -0.000038 -0.000105 -0.002497 -0.003038 15 H 0.000002 0.000120 0.000043 0.002982 -0.002755 0.004222 13 14 15 1 C 0.392918 0.393391 0.392405 2 C -0.036413 -0.037402 -0.039449 3 C -0.006515 0.004342 -0.003921 4 C 0.000104 -0.000074 -0.000077 5 H -0.000001 0.000001 0.000000 6 H -0.000011 -0.000002 0.000006 7 H 0.000004 0.000000 0.000002 8 O 0.007298 0.000075 0.000120 9 H 0.000078 -0.000038 0.000043 10 H 0.000191 -0.000105 0.002982 11 H 0.004002 -0.002497 -0.002755 12 H -0.002142 -0.003038 0.004222 13 H 0.511777 -0.026399 -0.026197 14 H -0.026399 0.541212 -0.027696 15 H -0.026197 -0.027696 0.543707 Mulliken charges: 1 1 C -0.478407 2 C -0.319931 3 C 0.165259 4 C -0.492222 5 H 0.181192 6 H 0.160842 7 H 0.144571 8 O -0.746274 9 H 0.424854 10 H 0.167326 11 H 0.156862 12 H 0.139787 13 H 0.181304 14 H 0.158230 15 H 0.156607 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017734 2 C -0.023282 3 C 0.332585 4 C -0.005617 8 O -0.321420 Electronic spatial extent (au): = 520.8602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2019 Y= -1.4947 Z= -1.0235 Tot= 1.8227 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.8269 YY= -36.3904 ZZ= -30.8975 XY= -0.3477 XZ= -0.7011 YZ= -2.5453 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1220 YY= -2.6855 ZZ= 2.8074 XY= -0.3477 XZ= -0.7011 YZ= -2.5453 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6439 YYY= 0.5975 ZZZ= -2.2845 XYY= -0.3885 XXY= 2.0882 XXZ= -0.5843 XZZ= 2.3923 YZZ= 5.1727 YYZ= -3.3793 XYZ= -1.6373 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -455.3099 YYYY= -176.5659 ZZZZ= -67.8285 XXXY= 7.7127 XXXZ= 3.8543 YYYX= -0.0138 YYYZ= -9.9336 ZZZX= -3.6496 ZZZY= -4.6025 XXYY= -104.8787 XXZZ= -86.1287 YYZZ= -37.2600 XXYZ= -1.0409 YYXZ= -1.4832 ZZXY= 3.3042 N-N= 1.935129911923D+02 E-N=-9.300454159589D+02 KE= 2.317391373849D+02 B after Tr= 0.015676 -0.019037 0.007508 Rot= 0.999991 0.002941 0.001163 0.002935 Ang= 0.49 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 O,3,B7,2,A6,1,D5,0 H,8,B8,3,A7,2,D6,0 H,3,B9,2,A8,1,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=1.52485229 B2=1.52593374 B3=1.52209044 B4=1.09256626 B5=1.09424552 B6=1.09641251 B7=1.43495073 B8=0.97419764 B9=1.09624098 B10=1.09722104 B11=1.09972325 B12=1.09146377 B13=1.09367087 B14=1.09437349 A1=112.84767816 A2=112.5928975 A3=110.1355553 A4=111.29240698 A5=110.19784742 A6=111.1009741 A7=106.48369555 A8=108.91400739 A9=110.3299851 A10=110.10023946 A11=110.39206061 A12=111.26042622 A13=110.62719319 D1=177.9348674 D2=178.93277667 D3=-60.24757026 D4=59.39402638 D5=-57.29674285 D6=-64.85055195 D7=56.43719567 D8=122.03388229 D9=-120.97062668 D10=57.22497844 D11=177.98155529 D12=-62.03697986 1\1\GINC-COMPUTE-0-6\FOpt\RMP2-FC\6-31G(d)\C4H10O1\ZDANOVSKAIA\07-Apr- 2019\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\R-2-butanol (C4H10 O)\\0,1\C,-0.0050195093,0.000525535,0.0145189353\C,-0.0157292702,0.036 597927,1.538906874\C,1.3854561553,0.0026093105,2.1422293129\C,1.370099 375,0.0894114969,3.6617650465\H,2.3897299445,0.0427260996,4.051476479\ H,0.9036918783,1.0189803208,4.0019695589\H,0.8000730908,-0.7471116397, 4.0829769406\O,2.1065244354,-1.1597986131,1.7086950439\H,1.6352671724, -1.9298714154,2.0747080348\H,1.9675923306,0.8380042128,1.7360555574\H, -0.5338790805,0.9357038248,1.8953102562\H,-0.5798892482,-0.821060428,1 .933288519\H,0.5216225304,-0.886828698,-0.3412110008\H,-1.0214463382,- 0.0099508564,-0.3890683856\H,0.5086905583,0.878868891,-0.3883063938\\V ersion=EM64L-G09RevD.01\State=1-A\HF=-232.1479456\MP2=-232.8556346\RMS D=4.919e-09\RMSF=1.342e-05\Dipole=-0.5401156,0.0014527,0.3882644\PG=C0 1 [X(C4H10O1)]\\@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 1 minutes 43.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 7 13:03:01 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-13362/359586/Gau-27236.chk" -------------------- R-2-butanol (C4H10O) -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0005099386,-0.0045859105,0.0110044628 C,0,-0.0101998223,0.0314864815,1.5353924014 C,0,1.3909856032,-0.002502135,2.1387148404 C,0,1.3756288229,0.0843000514,3.658250574 H,0,2.3952593924,0.0376146541,4.0479620065 H,0,0.9092213262,1.0138688753,3.9984550864 H,0,0.8056025387,-0.7522230852,4.0794624681 O,0,2.1120538833,-1.1649100586,1.7051805714 H,0,1.6407966203,-1.9349828609,2.0711935623 H,0,1.9731217785,0.8328927673,1.7325410849 H,0,-0.5283496326,0.9305923793,1.8917957837 H,0,-0.5743598003,-0.8261718735,1.9297740465 H,0,0.5271519783,-0.8919401435,-0.3447254734 H,0,-1.0159168903,-0.0150623019,-0.3925828581 H,0,0.5142200062,0.8737574455,-0.3918208663 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5249 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0915 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0944 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5259 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.0972 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.0997 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5221 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.435 calculate D2E/DX2 analytically ! ! R10 R(3,10) 1.0962 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0926 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0942 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0964 calculate D2E/DX2 analytically ! ! R14 R(8,9) 0.9742 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 110.3921 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 111.2604 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 110.6272 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 108.6854 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 107.8211 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 107.9455 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.8477 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 110.33 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 110.1002 calculate D2E/DX2 analytically ! ! A10 A(3,2,11) 108.872 calculate D2E/DX2 analytically ! ! A11 A(3,2,12) 108.1738 calculate D2E/DX2 analytically ! ! A12 A(11,2,12) 106.2794 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.5929 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 111.101 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 108.914 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 110.6638 calculate D2E/DX2 analytically ! ! A17 A(4,3,10) 109.3776 calculate D2E/DX2 analytically ! ! A18 A(8,3,10) 103.7998 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 110.1356 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 111.2924 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 110.1978 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 108.8556 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 108.3947 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 107.8846 calculate D2E/DX2 analytically ! ! A25 A(3,8,9) 106.4837 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 57.225 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,11) 179.2589 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,12) -63.7456 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,3) 177.9816 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,11) -59.9846 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,12) 57.0109 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) -62.037 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,11) 59.9969 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,12) 176.9924 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 177.9349 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -57.2967 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 56.4372 calculate D2E/DX2 analytically ! ! D13 D(11,2,3,4) 55.0842 calculate D2E/DX2 analytically ! ! D14 D(11,2,3,8) 179.8526 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,10) -66.4135 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,4) -60.0043 calculate D2E/DX2 analytically ! ! D17 D(12,2,3,8) 64.7641 calculate D2E/DX2 analytically ! ! D18 D(12,2,3,10) 178.4981 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 178.9328 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,6) -60.2476 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,7) 59.394 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) 53.9252 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,6) 174.7449 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,7) -65.6135 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -59.8336 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,6) 60.9861 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,7) -179.3723 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,9) -64.8506 calculate D2E/DX2 analytically ! ! D29 D(4,3,8,9) 60.9978 calculate D2E/DX2 analytically ! ! D30 D(10,3,8,9) 178.2418 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 0.000510 -0.004586 0.011004 2 6 0 -0.010200 0.031486 1.535392 3 6 0 1.390986 -0.002502 2.138715 4 6 0 1.375629 0.084300 3.658251 5 1 0 2.395259 0.037615 4.047962 6 1 0 0.909221 1.013869 3.998455 7 1 0 0.805603 -0.752223 4.079462 8 8 0 2.112054 -1.164910 1.705181 9 1 0 1.640797 -1.934983 2.071194 10 1 0 1.973122 0.832893 1.732541 11 1 0 -0.528350 0.930592 1.891796 12 1 0 -0.574360 -0.826172 1.929774 13 1 0 0.527152 -0.891940 -0.344725 14 1 0 -1.015917 -0.015062 -0.392583 15 1 0 0.514220 0.873757 -0.391821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524852 0.000000 3 C 2.541767 1.525934 0.000000 4 C 3.898879 2.535712 1.522090 0.000000 5 H 4.694000 3.478402 2.157638 1.092566 0.000000 6 H 4.214590 2.806615 2.173417 1.094246 1.778716 7 H 4.214201 2.784246 2.161309 1.096413 1.775344 8 O 2.945370 2.442162 1.434951 2.432556 2.648565 9 H 3.265173 2.622951 1.949730 2.581970 2.892744 10 H 2.748865 2.148182 1.096241 2.150755 2.484319 11 H 2.166016 1.097221 2.148367 2.731613 3.740849 12 H 2.164984 1.099723 2.141184 2.760262 3.748531 13 H 1.091464 2.162477 2.775749 4.206754 4.863086 14 H 1.093671 2.175022 3.492965 4.705169 5.599762 15 H 1.094373 2.167623 2.817829 4.215252 4.893783 6 7 8 9 10 6 H 0.000000 7 H 1.770983 0.000000 8 O 3.384227 2.741230 0.000000 9 H 3.597953 2.475806 0.974198 0.000000 10 H 2.509781 3.063288 2.002815 2.808249 0.000000 11 H 2.551776 3.065482 3.376046 3.598458 2.508439 12 H 3.141051 2.555567 2.716984 2.481205 3.046483 13 H 4.758288 4.435143 2.605483 2.857413 3.062828 14 H 4.903679 4.884724 3.937888 4.100538 3.764244 15 H 4.410236 4.766665 3.332665 3.901876 2.577398 11 12 13 14 15 11 H 0.000000 12 H 1.757777 0.000000 13 H 3.072090 2.528043 0.000000 14 H 2.519994 2.499242 1.775462 0.000000 15 H 2.510993 3.076454 1.766373 1.769554 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 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 -2.051346 -0.047600 0.100565 2 6 0 -0.721156 -0.693980 -0.270865 3 6 0 0.478310 0.027536 0.336729 4 6 0 1.799284 -0.651357 0.003727 5 1 0 2.630046 -0.092794 0.441385 6 1 0 1.824993 -1.677788 0.382080 7 1 0 1.942105 -0.689286 -1.082682 8 8 0 0.504791 1.407279 -0.056580 9 1 0 0.642710 1.417221 -1.020915 10 1 0 0.354519 0.068241 1.425197 11 1 0 -0.704272 -1.743030 0.050233 12 1 0 -0.597931 -0.704040 -1.363617 13 1 0 -2.064224 0.999642 -0.206700 14 1 0 -2.889662 -0.563071 -0.376544 15 1 0 -2.207161 -0.080916 1.183276 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0031430 3.4589940 2.6844664 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.5129911923 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.84D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/359586/Gau-27236.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=11327801. 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) = -232.147945560 A.U. after 1 cycles NFock= 1 Conv=0.61D-09 -V/T= 2.0018 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: 6 95 NBasis= 95 NAE= 21 NBE= 21 NFC= 5 NFV= 0 NROrb= 90 NOA= 16 NOB= 16 NVA= 74 NVB= 74 Disk-based method using ON**2 memory for 16 occupieds at a time. Permanent disk used for amplitudes= 2982126 words. Estimated scratch disk usage= 27568212 words. Actual scratch disk usage= 25276500 words. JobTyp=1 Pass 1: I= 6 to 21 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 = 0.2730200675D-01 E2= -0.8605754261D-01 alpha-beta T2 = 0.1686431773D+00 E2= -0.5355739482D+00 beta-beta T2 = 0.2730200675D-01 E2= -0.8605754261D-01 ANorm= 0.1106005059D+01 E2 = -0.7076890335D+00 EUMP2 = -0.23285563459367D+03 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. Keep R1 ints in memory in canonical form, NReq=11303263. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 48. 45 vectors produced by pass 0 Test12= 3.24D-15 2.08D-09 XBig12= 1.11D+01 1.08D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.24D-15 2.08D-09 XBig12= 2.33D-01 7.14D-02. 45 vectors produced by pass 2 Test12= 3.24D-15 2.08D-09 XBig12= 4.38D-03 1.05D-02. 45 vectors produced by pass 3 Test12= 3.24D-15 2.08D-09 XBig12= 3.07D-05 7.40D-04. 45 vectors produced by pass 4 Test12= 3.24D-15 2.08D-09 XBig12= 1.82D-07 4.94D-05. 45 vectors produced by pass 5 Test12= 3.24D-15 2.08D-09 XBig12= 7.78D-10 3.84D-06. 19 vectors produced by pass 6 Test12= 3.24D-15 2.08D-09 XBig12= 3.11D-12 3.26D-07. 3 vectors produced by pass 7 Test12= 3.24D-15 2.08D-09 XBig12= 1.20D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 292 with 48 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 = 4829832 In DefCFB: NBatch= 1 ICI= 21 ICA= 74 LFMax= 19 Large arrays: LIAPS= 56099400 LIARS= 15501150 words. Semi-Direct transformation. ModeAB= 2 MOrb= 21 LenV= 33203560 LASXX= 7527975 LTotXX= 7527975 LenRXX= 7527975 LTotAB= 7780626 MaxLAS= 9097200 LenRXY= 9097200 NonZer= 15055950 LenScr= 23362560 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 39987735 MaxDsk= -1 SrtSym= F ITran= 4 JobTyp=0 Pass 1: I= 1 to 21. (rs|ai) integrals will be sorted in core. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2730200675D-01 E2= -0.8605754261D-01 alpha-beta T2 = 0.1686431773D+00 E2= -0.5355739482D+00 beta-beta T2 = 0.2730200675D-01 E2= -0.8605754261D-01 ANorm= 0.1564127355D+01 E2 = -0.7076890335D+00 EUMP2 = -0.23285563459367D+03 IDoAtm=111111111111111 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=4.26D-03 Max=2.36D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.43D-03 Max=9.91D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.71D-04 Max=2.83D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.19D-04 Max=1.02D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.14D-05 Max=1.49D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.59D-06 Max=4.28D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.56D-06 Max=9.56D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.98D-07 Max=2.11D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.92D-08 Max=5.36D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.24D-08 Max=1.19D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.00D-09 Max=2.58D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.56D-10 Max=7.14D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.08D-10 Max=1.75D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=4.83D-11 Max=4.19D-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. 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. R2 and R3 integrals will be kept in memory, NReq= 21618160. DD1Dir will call FoFMem 1 times, MxPair= 462 NAB= 231 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.55609 -11.27658 -11.22212 -11.21776 -11.21001 Alpha occ. eigenvalues -- -1.34873 -1.06033 -0.98572 -0.86576 -0.80018 Alpha occ. eigenvalues -- -0.65144 -0.64132 -0.61533 -0.57819 -0.56681 Alpha occ. eigenvalues -- -0.52868 -0.51504 -0.49641 -0.48184 -0.46109 Alpha occ. eigenvalues -- -0.42838 Alpha virt. eigenvalues -- 0.21327 0.25732 0.26785 0.28724 0.30127 Alpha virt. eigenvalues -- 0.32031 0.32922 0.33105 0.34017 0.35318 Alpha virt. eigenvalues -- 0.41978 0.42575 0.43781 0.44539 0.69272 Alpha virt. eigenvalues -- 0.71614 0.75601 0.77907 0.80956 0.83476 Alpha virt. eigenvalues -- 0.87940 0.91177 0.94784 0.99788 1.03375 Alpha virt. eigenvalues -- 1.10903 1.11461 1.13578 1.15608 1.17418 Alpha virt. eigenvalues -- 1.17883 1.18835 1.19373 1.20509 1.22303 Alpha virt. eigenvalues -- 1.23292 1.25962 1.28955 1.36935 1.43380 Alpha virt. eigenvalues -- 1.59602 1.62920 1.67242 1.75209 1.84706 Alpha virt. eigenvalues -- 1.92654 1.94639 2.03962 2.07948 2.15350 Alpha virt. eigenvalues -- 2.19533 2.21149 2.26048 2.32046 2.34388 Alpha virt. eigenvalues -- 2.44752 2.51500 2.52902 2.54822 2.60009 Alpha virt. eigenvalues -- 2.64516 2.69772 2.71599 2.81142 2.88964 Alpha virt. eigenvalues -- 2.93483 3.05039 3.12604 3.24061 4.18375 Alpha virt. eigenvalues -- 4.58705 4.67822 4.81222 4.97313 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100455 0.333311 -0.053524 0.004798 -0.000105 -0.000146 2 C 0.333311 5.152486 0.358044 -0.071304 0.005105 -0.000063 3 C -0.053524 0.358044 4.753718 0.364590 -0.035235 -0.033353 4 C 0.004798 -0.071304 0.364590 5.154134 0.391456 0.376720 5 H -0.000105 0.005105 -0.035235 0.391456 0.510892 -0.022897 6 H -0.000146 -0.000063 -0.033353 0.376720 -0.022897 0.541878 7 H -0.000100 -0.006309 -0.035620 0.380876 -0.027205 -0.026079 8 O -0.002595 -0.054444 0.213637 -0.050194 0.001239 0.003138 9 H -0.000305 -0.004513 -0.027135 -0.004752 -0.000416 -0.000019 10 H -0.004237 -0.052696 0.413515 -0.047514 -0.003793 -0.000681 11 H -0.036613 0.386262 -0.037564 -0.001259 -0.000104 0.000305 12 H -0.041246 0.387315 -0.040238 -0.005281 -0.000129 0.000363 13 H 0.392918 -0.036413 -0.006515 0.000104 -0.000001 -0.000011 14 H 0.393391 -0.037402 0.004342 -0.000074 0.000001 -0.000002 15 H 0.392405 -0.039449 -0.003921 -0.000077 0.000000 0.000006 7 8 9 10 11 12 1 C -0.000100 -0.002595 -0.000305 -0.004237 -0.036613 -0.041246 2 C -0.006309 -0.054444 -0.004513 -0.052696 0.386262 0.387315 3 C -0.035620 0.213637 -0.027135 0.413515 -0.037564 -0.040238 4 C 0.380876 -0.050194 -0.004752 -0.047514 -0.001259 -0.005281 5 H -0.027205 0.001239 -0.000416 -0.003793 -0.000104 -0.000129 6 H -0.026079 0.003138 -0.000019 -0.000681 0.000305 0.000363 7 H 0.558691 -0.000983 0.003887 0.004462 0.000384 0.003419 8 O -0.000983 8.415030 0.252546 -0.040656 0.003142 -0.001078 9 H 0.003887 0.252546 0.345405 0.006336 -0.000001 0.004030 10 H 0.004462 -0.040656 0.006336 0.550122 -0.000195 0.004942 11 H 0.000384 0.003142 -0.000001 -0.000195 0.558437 -0.028409 12 H 0.003419 -0.001078 0.004030 0.004942 -0.028409 0.577482 13 H 0.000004 0.007298 0.000078 0.000191 0.004002 -0.002142 14 H 0.000000 0.000075 -0.000038 -0.000105 -0.002497 -0.003038 15 H 0.000002 0.000120 0.000043 0.002982 -0.002755 0.004222 13 14 15 1 C 0.392918 0.393391 0.392405 2 C -0.036413 -0.037402 -0.039449 3 C -0.006515 0.004342 -0.003921 4 C 0.000104 -0.000074 -0.000077 5 H -0.000001 0.000001 0.000000 6 H -0.000011 -0.000002 0.000006 7 H 0.000004 0.000000 0.000002 8 O 0.007298 0.000075 0.000120 9 H 0.000078 -0.000038 0.000043 10 H 0.000191 -0.000105 0.002982 11 H 0.004002 -0.002497 -0.002755 12 H -0.002142 -0.003038 0.004222 13 H 0.511777 -0.026399 -0.026197 14 H -0.026399 0.541212 -0.027696 15 H -0.026197 -0.027696 0.543707 Mulliken charges: 1 1 C -0.478408 2 C -0.319931 3 C 0.165259 4 C -0.492222 5 H 0.181192 6 H 0.160842 7 H 0.144571 8 O -0.746274 9 H 0.424854 10 H 0.167326 11 H 0.156862 12 H 0.139787 13 H 0.181304 14 H 0.158230 15 H 0.156607 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017734 2 C -0.023282 3 C 0.332585 4 C -0.005617 8 O -0.321420 APT charges: 1 1 C 0.044006 2 C 0.040242 3 C 0.483650 4 C -0.011643 5 H -0.008360 6 H -0.005958 7 H -0.019560 8 O -0.605900 9 H 0.247125 10 H -0.050451 11 H -0.034721 12 H -0.049305 13 H 0.012512 14 H -0.025834 15 H -0.015802 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014882 2 C -0.043784 3 C 0.433199 4 C -0.045521 8 O -0.358775 Electronic spatial extent (au): = 520.8602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2019 Y= -1.4947 Z= -1.0235 Tot= 1.8227 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.8269 YY= -36.3904 ZZ= -30.8975 XY= -0.3477 XZ= -0.7011 YZ= -2.5453 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1220 YY= -2.6855 ZZ= 2.8074 XY= -0.3477 XZ= -0.7011 YZ= -2.5453 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6439 YYY= 0.5975 ZZZ= -2.2845 XYY= -0.3885 XXY= 2.0882 XXZ= -0.5843 XZZ= 2.3923 YZZ= 5.1727 YYZ= -3.3793 XYZ= -1.6373 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -455.3099 YYYY= -176.5659 ZZZZ= -67.8285 XXXY= 7.7127 XXXZ= 3.8543 YYYX= -0.0138 YYYZ= -9.9336 ZZZX= -3.6496 ZZZY= -4.6025 XXYY= -104.8787 XXZZ= -86.1287 YYZZ= -37.2600 XXYZ= -1.0409 YYXZ= -1.4832 ZZXY= 3.3042 N-N= 1.935129911923D+02 E-N=-9.300454163432D+02 KE= 2.317391375527D+02 Exact polarizability: 49.007 -0.236 44.210 -0.337 -0.997 43.976 Approx polarizability: 36.152 0.487 39.196 -0.396 -0.952 41.135 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 --- -3.4410 -2.4892 -1.7349 -0.0006 0.0004 0.0006 Low frequencies --- 123.2040 231.3829 250.0540 Diagonal vibrational polarizability: 37.5457798 4.2972817 1.5973593 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 -- 123.2040 231.3829 250.0540 Red. masses -- 1.8051 1.1708 2.0718 Frc consts -- 0.0161 0.0369 0.0763 IR Inten -- 0.1455 0.0858 2.0515 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.10 0.12 -0.02 -0.05 0.03 0.10 0.12 0.08 2 6 -0.01 0.08 -0.11 0.00 0.04 -0.06 -0.02 -0.05 -0.09 3 6 -0.02 0.04 -0.04 -0.01 0.02 -0.03 -0.03 -0.08 -0.05 4 6 -0.02 -0.03 0.10 -0.02 -0.02 0.03 0.08 0.06 0.08 5 1 -0.04 -0.02 0.12 -0.02 -0.09 0.13 -0.07 -0.02 0.46 6 1 -0.08 0.00 0.19 -0.10 -0.05 -0.03 0.03 -0.05 -0.21 7 1 0.05 -0.13 0.12 0.07 0.03 0.04 0.36 0.39 0.11 8 8 0.06 0.02 -0.08 0.04 0.03 0.02 -0.12 -0.08 -0.04 9 1 0.15 -0.02 -0.07 0.13 0.06 0.03 -0.03 -0.07 -0.03 10 1 -0.11 0.08 -0.05 -0.05 -0.01 -0.03 -0.11 -0.10 -0.06 11 1 0.08 0.01 -0.34 0.04 0.02 -0.10 -0.10 -0.06 -0.13 12 1 -0.06 0.32 -0.12 -0.04 0.08 -0.07 -0.08 0.01 -0.09 13 1 -0.04 0.02 0.51 -0.31 -0.17 -0.39 0.21 0.12 0.09 14 1 -0.01 0.07 -0.08 -0.05 -0.40 0.47 -0.05 0.25 0.21 15 1 -0.03 -0.51 0.11 0.29 0.36 0.09 0.26 0.14 0.10 4 5 6 A A A Frequencies -- 268.5109 316.2187 385.3608 Red. masses -- 1.1992 1.0559 2.8209 Frc consts -- 0.0509 0.0622 0.2468 IR Inten -- 0.4583 119.0279 13.7535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.01 -0.01 0.00 0.01 0.19 -0.01 0.00 2 6 0.00 0.00 0.07 -0.02 -0.03 0.01 0.13 -0.01 -0.01 3 6 0.01 0.04 0.02 -0.02 -0.01 0.00 0.01 0.09 0.00 4 6 -0.02 0.00 -0.02 -0.01 0.04 -0.02 -0.12 -0.15 0.00 5 1 -0.01 -0.34 0.38 -0.01 0.08 -0.06 0.10 -0.48 -0.01 6 1 -0.25 -0.19 -0.50 0.06 0.04 -0.01 -0.50 -0.16 0.00 7 1 0.17 0.49 -0.01 -0.05 0.02 -0.03 -0.16 -0.24 -0.01 8 8 0.05 0.02 -0.03 -0.02 -0.01 0.00 -0.19 0.10 0.00 9 1 0.06 -0.02 -0.03 0.97 0.02 0.14 0.14 0.15 0.05 10 1 0.03 0.07 0.02 -0.02 -0.01 0.00 0.01 0.10 0.00 11 1 0.03 0.02 0.14 -0.02 -0.02 0.06 0.18 0.00 0.02 12 1 0.01 -0.09 0.07 -0.03 -0.06 0.02 0.17 -0.02 -0.01 13 1 -0.03 -0.03 0.05 0.05 0.00 0.01 0.25 0.00 0.03 14 1 0.02 -0.03 -0.13 -0.02 0.04 -0.01 0.13 0.06 0.02 15 1 -0.16 -0.12 -0.03 -0.03 -0.01 0.00 0.23 -0.02 0.01 7 8 9 A A A Frequencies -- 475.2297 509.8909 800.2407 Red. masses -- 2.0819 2.8463 1.5090 Frc consts -- 0.2770 0.4360 0.5694 IR Inten -- 8.0824 11.9590 0.5644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.02 -0.15 0.03 0.00 0.04 0.03 -0.01 2 6 0.06 0.14 0.03 -0.04 0.09 0.05 0.06 0.14 -0.02 3 6 0.04 -0.02 0.18 0.14 -0.01 -0.11 -0.01 -0.01 -0.05 4 6 0.01 0.00 -0.02 0.22 -0.13 0.01 -0.05 0.02 0.00 5 1 0.09 -0.04 -0.12 0.19 -0.20 0.16 -0.13 0.09 0.04 6 1 0.09 -0.05 -0.18 0.01 -0.08 0.15 -0.01 0.03 0.04 7 1 -0.21 0.15 -0.06 0.48 -0.28 0.05 0.02 0.01 0.01 8 8 -0.09 -0.11 -0.08 -0.15 0.04 0.02 -0.02 -0.10 0.02 9 1 0.11 -0.35 -0.05 0.13 0.21 0.06 0.02 -0.05 0.02 10 1 0.10 0.05 0.18 0.27 -0.06 -0.09 -0.06 -0.11 -0.05 11 1 -0.01 0.02 -0.39 -0.09 0.09 0.07 -0.08 0.29 0.48 12 1 0.20 0.55 0.04 -0.14 0.04 0.04 0.12 -0.39 0.00 13 1 -0.18 -0.01 -0.11 -0.28 0.02 0.00 -0.40 0.09 0.21 14 1 0.09 -0.16 -0.02 0.00 -0.11 -0.13 0.18 -0.23 0.02 15 1 -0.06 0.06 -0.02 -0.31 -0.03 -0.02 0.17 -0.30 0.00 10 11 12 A A A Frequencies -- 847.0087 957.6103 1008.7316 Red. masses -- 1.6261 1.9931 1.2218 Frc consts -- 0.6874 1.0769 0.7325 IR Inten -- 7.0738 11.5848 10.4208 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.03 -0.10 0.01 -0.01 0.03 0.01 0.06 2 6 0.03 0.05 0.11 0.03 -0.06 -0.05 0.00 0.01 -0.03 3 6 -0.01 -0.02 -0.12 0.11 0.10 -0.02 0.00 0.03 -0.04 4 6 -0.10 0.04 -0.02 -0.02 0.15 -0.01 0.05 0.02 0.07 5 1 -0.31 0.16 0.22 0.25 -0.28 0.01 0.35 -0.19 -0.23 6 1 -0.16 0.11 0.17 -0.67 0.20 0.18 -0.04 -0.06 -0.15 7 1 0.25 -0.08 0.03 0.00 -0.20 0.01 -0.39 0.09 0.00 8 8 0.01 -0.07 0.02 0.01 -0.14 0.03 0.00 -0.05 0.01 9 1 0.00 0.11 0.02 0.00 -0.11 0.04 -0.03 0.07 0.01 10 1 0.15 -0.09 -0.10 0.20 -0.02 0.00 -0.39 0.02 -0.09 11 1 0.20 -0.03 -0.18 0.07 -0.05 -0.03 0.07 0.04 0.06 12 1 -0.17 0.34 0.08 0.09 -0.06 -0.04 -0.39 -0.07 -0.07 13 1 0.17 -0.09 -0.22 0.02 0.04 0.06 -0.01 -0.05 -0.14 14 1 0.26 -0.09 -0.23 -0.28 0.18 0.12 0.24 -0.11 -0.19 15 1 -0.34 0.19 -0.02 0.06 0.04 0.02 -0.33 0.11 0.00 13 14 15 A A A Frequencies -- 1037.3614 1089.4337 1121.3822 Red. masses -- 1.4757 2.6878 1.4452 Frc consts -- 0.9357 1.8795 1.0707 IR Inten -- 18.9004 0.8167 72.1765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 0.02 -0.13 0.13 0.07 -0.03 0.02 0.06 2 6 0.10 0.05 -0.01 0.19 -0.13 -0.03 0.07 0.00 -0.07 3 6 -0.04 0.06 -0.04 0.12 -0.14 -0.05 -0.03 -0.06 0.07 4 6 0.01 -0.07 0.01 -0.12 0.01 0.08 0.00 0.02 -0.05 5 1 -0.11 0.12 -0.03 -0.16 0.15 -0.03 -0.02 -0.06 0.09 6 1 0.32 -0.10 -0.09 0.07 -0.04 -0.08 -0.15 0.07 0.11 7 1 0.00 0.11 -0.01 -0.34 0.22 0.04 0.20 -0.16 -0.02 8 8 -0.02 -0.06 0.01 -0.01 0.06 -0.03 0.00 0.09 -0.01 9 1 -0.01 0.06 0.02 0.00 0.38 -0.02 0.01 -0.61 -0.03 10 1 -0.15 0.06 -0.05 0.07 0.00 -0.07 -0.13 -0.46 0.07 11 1 0.62 0.11 0.15 0.00 -0.18 -0.17 0.24 0.06 0.12 12 1 0.14 -0.05 -0.01 0.29 -0.04 -0.02 -0.10 -0.19 -0.09 13 1 0.27 -0.02 -0.02 -0.44 0.13 0.07 0.00 -0.02 -0.09 14 1 -0.34 0.30 0.08 0.04 -0.10 0.00 0.07 0.00 -0.10 15 1 -0.02 0.20 0.04 -0.30 0.01 0.04 -0.28 0.13 0.03 16 17 18 A A A Frequencies -- 1178.9096 1228.0146 1303.6147 Red. masses -- 2.1100 2.1101 1.3767 Frc consts -- 1.7278 1.8748 1.3784 IR Inten -- 18.6320 12.6039 5.1047 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 -0.02 0.03 0.03 0.06 0.00 -0.06 0.09 2 6 -0.07 0.11 -0.04 -0.02 -0.09 -0.13 0.00 0.06 -0.09 3 6 0.21 -0.09 0.00 0.08 0.20 0.08 -0.03 -0.05 0.06 4 6 -0.09 0.01 0.08 -0.06 -0.09 -0.04 0.01 0.02 -0.04 5 1 -0.13 0.14 -0.02 -0.33 0.23 0.09 0.01 -0.05 0.06 6 1 0.02 -0.02 -0.04 0.31 -0.04 0.05 -0.10 0.05 0.06 7 1 -0.34 0.22 0.05 0.24 0.12 0.00 0.09 -0.08 -0.02 8 8 -0.03 0.04 -0.02 -0.01 -0.05 0.03 0.01 -0.02 -0.02 9 1 0.00 -0.06 -0.02 0.01 -0.17 0.04 -0.01 0.42 -0.01 10 1 0.35 -0.23 0.02 0.28 0.31 0.10 0.01 0.26 0.05 11 1 -0.06 0.17 0.17 -0.11 -0.06 -0.02 -0.38 0.11 0.13 12 1 -0.39 -0.18 -0.08 -0.31 -0.21 -0.16 0.46 -0.18 -0.03 13 1 0.39 -0.11 -0.07 -0.17 -0.01 -0.09 0.23 -0.13 -0.18 14 1 -0.17 0.18 -0.01 0.19 -0.08 -0.11 0.05 0.08 -0.15 15 1 0.10 0.11 0.00 -0.26 0.02 0.01 -0.26 0.23 0.06 19 20 21 A A A Frequencies -- 1367.8850 1382.7405 1443.9765 Red. masses -- 1.3062 1.3565 1.4779 Frc consts -- 1.4400 1.5281 1.8156 IR Inten -- 3.5716 3.9549 4.5608 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.04 -0.01 -0.04 0.03 0.01 -0.03 -0.02 2 6 -0.10 -0.01 -0.04 0.03 0.00 0.03 0.14 0.01 0.00 3 6 -0.07 0.00 -0.05 0.01 0.09 -0.12 -0.13 0.01 0.01 4 6 0.01 0.01 0.07 -0.01 -0.03 0.04 -0.01 0.02 0.03 5 1 0.16 -0.07 -0.12 0.01 0.09 -0.14 0.17 -0.15 -0.08 6 1 0.06 -0.06 -0.13 0.08 -0.07 -0.11 0.17 -0.04 -0.13 7 1 -0.12 0.02 0.04 -0.04 0.09 0.02 0.07 -0.12 0.04 8 8 0.00 0.01 0.01 0.00 0.01 0.04 0.01 -0.01 -0.02 9 1 0.00 -0.11 0.00 0.01 -0.50 0.02 0.00 0.17 -0.01 10 1 0.69 -0.10 0.04 -0.08 -0.24 -0.12 0.54 -0.15 0.09 11 1 0.39 0.03 0.05 -0.60 -0.04 -0.10 -0.34 0.01 0.01 12 1 0.39 -0.03 0.01 0.40 0.03 0.06 -0.47 -0.01 -0.06 13 1 -0.02 -0.01 -0.10 0.09 -0.06 -0.03 -0.14 0.02 0.13 14 1 0.18 -0.10 -0.10 -0.05 0.08 -0.03 -0.18 0.18 0.07 15 1 -0.05 -0.05 0.02 -0.07 0.12 0.03 -0.08 0.15 -0.02 22 23 24 A A A Frequencies -- 1449.8377 1462.9788 1471.1898 Red. masses -- 1.2488 1.3053 1.3078 Frc consts -- 1.5466 1.6461 1.6677 IR Inten -- 31.9500 21.4847 5.8567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.04 -0.02 -0.01 0.12 -0.05 -0.03 2 6 0.06 0.02 0.00 0.00 -0.01 0.00 -0.05 0.01 0.00 3 6 -0.04 -0.08 -0.05 -0.05 0.04 0.01 0.04 -0.05 -0.02 4 6 0.05 0.00 0.00 0.13 -0.06 -0.02 -0.03 0.03 0.01 5 1 -0.09 0.12 0.07 -0.28 0.37 0.16 0.06 -0.08 -0.02 6 1 -0.22 -0.02 -0.04 -0.49 0.00 0.17 0.07 0.00 -0.06 7 1 -0.17 -0.04 -0.03 -0.44 0.25 -0.09 0.08 -0.09 0.02 8 8 0.00 0.02 0.05 0.00 -0.01 -0.01 -0.01 0.01 0.02 9 1 0.01 -0.42 0.03 0.01 0.11 -0.01 0.01 -0.17 0.01 10 1 0.18 0.76 -0.07 0.12 -0.24 0.05 -0.08 0.29 -0.06 11 1 -0.04 0.00 -0.05 0.00 0.00 0.02 0.16 0.02 0.01 12 1 -0.17 -0.10 -0.03 0.01 0.02 0.00 0.13 0.00 0.02 13 1 0.12 0.00 -0.01 -0.20 0.00 0.05 -0.50 0.00 0.15 14 1 0.04 -0.06 -0.06 -0.10 0.13 0.07 -0.28 0.36 0.22 15 1 0.12 -0.01 0.02 -0.17 0.08 -0.03 -0.45 0.20 -0.09 25 26 27 A A A Frequencies -- 1544.8863 1556.8676 1559.3930 Red. masses -- 1.0758 1.0588 1.0526 Frc consts -- 1.5128 1.5121 1.5080 IR Inten -- 0.3829 5.6912 0.9056 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 -0.01 0.02 2 6 0.01 -0.06 -0.04 0.01 -0.02 -0.01 -0.01 0.00 0.01 3 6 0.02 0.00 0.00 -0.02 -0.02 -0.03 0.01 0.02 -0.01 4 6 0.01 0.02 0.01 -0.02 -0.02 -0.04 0.02 0.04 -0.03 5 1 -0.10 0.12 0.06 0.16 -0.33 0.05 -0.12 -0.24 0.57 6 1 -0.04 -0.09 -0.26 0.18 0.21 0.57 0.33 0.03 -0.03 7 1 -0.04 -0.27 0.01 -0.07 0.50 -0.05 -0.44 -0.33 -0.07 8 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 9 1 -0.01 -0.03 0.00 0.00 -0.09 0.00 0.00 -0.02 0.00 10 1 -0.02 0.03 -0.01 0.06 0.09 -0.03 -0.01 -0.06 -0.01 11 1 -0.09 0.15 0.58 -0.05 0.07 0.26 -0.01 -0.03 -0.08 12 1 -0.02 0.60 -0.04 -0.01 0.28 -0.01 0.04 -0.05 0.01 13 1 0.02 -0.04 -0.18 -0.05 -0.03 -0.07 -0.16 -0.03 -0.05 14 1 -0.06 0.03 0.07 -0.02 0.08 -0.05 0.04 0.15 -0.24 15 1 -0.05 -0.19 -0.01 0.05 -0.02 0.01 0.19 0.09 0.04 28 29 30 A A A Frequencies -- 1561.6050 1572.2546 3075.8889 Red. masses -- 1.0423 1.0600 1.0638 Frc consts -- 1.4976 1.5439 5.9302 IR Inten -- 10.9990 6.7909 18.7310 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.03 0.02 0.03 0.04 0.00 0.00 0.00 2 6 0.00 0.01 -0.01 0.02 0.03 0.03 -0.01 0.04 0.06 3 6 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 4 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 -0.15 0.25 0.02 -0.01 -0.02 -0.03 -0.02 -0.02 6 1 0.17 0.04 0.07 0.00 0.00 0.01 0.00 0.05 -0.02 7 1 -0.20 -0.06 -0.03 0.01 0.02 0.00 -0.01 0.00 0.07 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 10 1 0.04 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.11 11 1 -0.06 0.00 -0.05 -0.02 -0.04 -0.19 0.00 -0.45 0.16 12 1 0.04 -0.07 -0.01 -0.05 -0.18 0.02 0.09 0.01 -0.86 13 1 0.38 0.06 0.10 -0.09 -0.17 -0.63 0.00 0.00 0.00 14 1 -0.08 -0.35 0.53 -0.19 0.29 0.09 0.03 0.02 0.02 15 1 -0.44 -0.19 -0.09 -0.04 -0.59 -0.01 -0.01 0.00 0.03 31 32 33 A A A Frequencies -- 3095.4736 3110.1651 3119.8664 Red. masses -- 1.0385 1.0370 1.0860 Frc consts -- 5.8631 5.9099 6.2282 IR Inten -- 14.2360 20.1717 18.6751 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.01 0.02 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.02 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.07 4 6 0.04 -0.02 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 5 1 -0.33 -0.23 -0.19 -0.01 0.00 0.00 -0.08 -0.06 -0.04 6 1 0.00 0.48 -0.19 0.00 0.01 -0.01 0.00 0.11 -0.04 7 1 -0.08 0.02 0.71 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 10 1 0.01 -0.01 -0.11 -0.01 0.00 0.04 -0.10 0.04 0.88 11 1 0.00 0.01 0.00 0.00 -0.04 0.01 -0.01 0.39 -0.12 12 1 -0.01 0.00 0.09 0.00 0.00 0.03 0.01 -0.01 -0.09 13 1 0.00 0.01 0.00 -0.01 -0.44 0.14 0.00 -0.02 0.01 14 1 -0.01 -0.01 -0.01 0.45 0.29 0.27 -0.02 -0.01 -0.01 15 1 0.00 0.00 0.00 0.08 0.02 -0.65 0.00 0.00 0.02 34 35 36 A A A Frequencies -- 3136.7904 3182.6552 3191.9741 Red. masses -- 1.0995 1.1006 1.1030 Frc consts -- 6.3740 6.5683 6.6210 IR Inten -- 27.1243 30.0592 32.6274 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 0.04 0.02 0.08 2 6 0.00 -0.06 0.06 0.00 -0.01 0.01 0.00 0.00 0.01 3 6 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 0.01 -0.04 0.08 0.00 0.00 0.00 5 1 0.03 0.03 0.01 -0.21 -0.15 -0.10 -0.01 -0.01 0.00 6 1 0.00 -0.10 0.03 -0.01 0.63 -0.22 0.00 0.04 -0.01 7 1 -0.01 0.00 0.09 0.08 -0.03 -0.65 0.01 0.00 -0.04 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.04 -0.02 -0.38 0.02 -0.01 -0.15 0.00 0.00 -0.04 11 1 -0.01 0.74 -0.22 0.00 0.06 -0.02 0.00 0.04 -0.01 12 1 0.05 -0.01 -0.46 0.00 0.00 -0.05 0.01 0.00 -0.09 13 1 0.00 -0.11 0.03 0.00 -0.03 0.01 0.01 0.07 0.00 14 1 0.05 0.03 0.03 0.03 0.02 0.02 -0.54 -0.34 -0.30 15 1 0.00 0.00 0.03 -0.01 0.00 0.05 0.10 0.03 -0.68 37 38 39 A A A Frequencies -- 3208.2385 3217.4137 3737.6495 Red. masses -- 1.1034 1.1023 1.0658 Frc consts -- 6.6912 6.7232 8.7721 IR Inten -- 16.4973 18.6049 14.4740 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.08 -0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 -0.07 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.64 0.43 0.34 -0.03 -0.02 -0.01 0.00 0.00 0.00 6 1 -0.02 0.47 -0.18 0.00 -0.03 0.01 0.00 0.00 0.00 7 1 -0.03 -0.01 0.15 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.06 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 -0.03 0.99 10 1 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.02 11 1 0.00 0.01 0.00 0.00 -0.09 0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.00 0.00 13 1 0.00 -0.04 0.01 0.01 -0.84 0.25 0.00 0.00 0.00 14 1 -0.01 -0.01 -0.01 -0.28 -0.17 -0.17 0.00 0.00 0.00 15 1 0.00 0.00 0.02 -0.03 0.00 0.27 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 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 -- 225.504056 521.753208 672.290484 X 0.999614 -0.027269 -0.005390 Y 0.027208 0.999569 -0.011001 Z 0.005688 0.010850 0.999925 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.38409 0.16601 0.12883 Rotational constants (GHZ): 8.00314 3.45899 2.68447 Zero-point vibrational energy 368341.5 (Joules/Mol) 88.03573 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 177.26 332.91 359.77 386.33 454.97 (Kelvin) 554.45 683.75 733.62 1151.37 1218.66 1377.79 1451.34 1492.53 1567.45 1613.42 1696.19 1766.84 1875.61 1968.08 1989.45 2077.56 2085.99 2104.90 2116.71 2222.74 2239.98 2243.62 2246.80 2262.12 4425.51 4453.69 4474.83 4488.79 4513.14 4579.13 4592.53 4615.93 4629.13 5377.64 Zero-point correction= 0.140294 (Hartree/Particle) Thermal correction to Energy= 0.146870 Thermal correction to Enthalpy= 0.147814 Thermal correction to Gibbs Free Energy= 0.110901 Sum of electronic and zero-point Energies= -232.715341 Sum of electronic and thermal Energies= -232.708765 Sum of electronic and thermal Enthalpies= -232.707821 Sum of electronic and thermal Free Energies= -232.744733 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.162 23.202 77.689 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.823 Rotational 0.889 2.981 25.873 Vibrational 90.385 17.240 12.993 Vibration 1 0.610 1.930 3.049 Vibration 2 0.653 1.793 1.868 Vibration 3 0.663 1.763 1.730 Vibration 4 0.673 1.731 1.606 Vibration 5 0.703 1.643 1.330 Vibration 6 0.754 1.501 1.018 Vibration 7 0.832 1.305 0.723 Vibration 8 0.865 1.228 0.634 Q Log10(Q) Ln(Q) Total Bot 0.974972D-51 -51.011008 -117.457187 Total V=0 0.330791D+14 13.519553 31.129922 Vib (Bot) 0.386466D-63 -63.412889 -146.013573 Vib (Bot) 1 0.165745D+01 0.219439 0.505278 Vib (Bot) 2 0.850707D+00 -0.070220 -0.161688 Vib (Bot) 3 0.780498D+00 -0.107628 -0.247823 Vib (Bot) 4 0.720298D+00 -0.142488 -0.328090 Vib (Bot) 5 0.595807D+00 -0.224894 -0.517838 Vib (Bot) 6 0.467419D+00 -0.330294 -0.760529 Vib (Bot) 7 0.353365D+00 -0.451777 -1.040255 Vib (Bot) 8 0.319490D+00 -0.495543 -1.141031 Vib (V=0) 0.131121D+02 1.117672 2.573535 Vib (V=0) 1 0.223122D+01 0.348543 0.802549 Vib (V=0) 2 0.148676D+01 0.172242 0.396601 Vib (V=0) 3 0.142692D+01 0.154399 0.355517 Vib (V=0) 4 0.137683D+01 0.138880 0.319783 Vib (V=0) 5 0.127781D+01 0.106466 0.245147 Vib (V=0) 6 0.118446D+01 0.073519 0.169284 Vib (V=0) 7 0.111226D+01 0.046208 0.106397 Vib (V=0) 8 0.109336D+01 0.038762 0.089254 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250580D+08 7.398947 17.036704 Rotational 0.100678D+06 5.002935 11.519683 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017621 -0.000005235 0.000000478 2 6 -0.000014066 0.000007705 -0.000018991 3 6 0.000018793 -0.000053305 -0.000005799 4 6 0.000004836 0.000008590 0.000015425 5 1 0.000006616 -0.000004091 0.000003479 6 1 -0.000002643 0.000003271 -0.000005820 7 1 -0.000000815 -0.000001338 -0.000004836 8 8 0.000008875 0.000048869 0.000000719 9 1 -0.000011311 -0.000021427 0.000009243 10 1 -0.000000046 0.000007298 0.000002020 11 1 -0.000002375 0.000004952 0.000004497 12 1 -0.000003351 -0.000000139 0.000005598 13 1 0.000006649 -0.000000680 -0.000001671 14 1 -0.000001181 0.000000710 -0.000000242 15 1 0.000007639 0.000004821 -0.000004100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053305 RMS 0.000013423 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028294 RMS 0.000006937 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 --- 0.00211 0.00306 0.00382 0.00429 0.03632 Eigenvalues --- 0.04222 0.04300 0.04891 0.04924 0.04999 Eigenvalues --- 0.05024 0.05822 0.07087 0.07538 0.10874 Eigenvalues --- 0.13162 0.13190 0.13431 0.14629 0.14860 Eigenvalues --- 0.16686 0.17073 0.19731 0.20407 0.22856 Eigenvalues --- 0.30327 0.31325 0.33323 0.33978 0.34164 Eigenvalues --- 0.34757 0.34994 0.35372 0.35628 0.35772 Eigenvalues --- 0.36078 0.36390 0.38066 0.50355 Angle between quadratic step and forces= 69.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016238 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88155 0.00001 0.00000 0.00000 0.00000 2.88156 R2 2.06257 0.00000 0.00000 0.00001 0.00001 2.06258 R3 2.06674 0.00000 0.00000 0.00000 0.00000 2.06674 R4 2.06807 0.00001 0.00000 0.00003 0.00003 2.06809 R5 2.88360 0.00003 0.00000 0.00010 0.00010 2.88369 R6 2.07345 0.00001 0.00000 0.00002 0.00002 2.07347 R7 2.07818 0.00000 0.00000 0.00001 0.00001 2.07819 R8 2.87633 0.00001 0.00000 0.00005 0.00005 2.87638 R9 2.71166 -0.00003 0.00000 -0.00012 -0.00012 2.71154 R10 2.07160 0.00000 0.00000 0.00002 0.00002 2.07162 R11 2.06465 0.00001 0.00000 0.00002 0.00002 2.06467 R12 2.06782 0.00000 0.00000 0.00000 0.00000 2.06783 R13 2.07192 0.00000 0.00000 0.00000 0.00000 2.07192 R14 1.84097 0.00003 0.00000 0.00005 0.00005 1.84102 A1 1.92670 0.00000 0.00000 0.00000 0.00000 1.92671 A2 1.94186 0.00000 0.00000 0.00001 0.00001 1.94188 A3 1.93081 0.00000 0.00000 0.00000 0.00000 1.93080 A4 1.89692 0.00000 0.00000 0.00003 0.00003 1.89695 A5 1.88183 0.00000 0.00000 -0.00006 -0.00006 1.88177 A6 1.88400 0.00000 0.00000 0.00002 0.00002 1.88403 A7 1.96956 0.00001 0.00000 0.00003 0.00003 1.96960 A8 1.92562 0.00000 0.00000 0.00002 0.00002 1.92564 A9 1.92161 0.00000 0.00000 0.00003 0.00003 1.92164 A10 1.90018 0.00000 0.00000 -0.00007 -0.00007 1.90010 A11 1.88799 0.00000 0.00000 0.00001 0.00001 1.88800 A12 1.85493 0.00000 0.00000 -0.00003 -0.00003 1.85490 A13 1.96512 0.00000 0.00000 -0.00003 -0.00003 1.96508 A14 1.93908 0.00001 0.00000 0.00013 0.00013 1.93921 A15 1.90091 0.00000 0.00000 -0.00008 -0.00008 1.90082 A16 1.93145 0.00000 0.00000 0.00005 0.00005 1.93150 A17 1.90900 0.00000 0.00000 -0.00008 -0.00008 1.90892 A18 1.81165 0.00000 0.00000 0.00002 0.00002 1.81166 A19 1.92223 0.00000 0.00000 0.00002 0.00002 1.92224 A20 1.94242 -0.00001 0.00000 -0.00007 -0.00007 1.94235 A21 1.92332 -0.00001 0.00000 -0.00004 -0.00004 1.92328 A22 1.89989 0.00000 0.00000 0.00005 0.00005 1.89994 A23 1.89184 0.00000 0.00000 0.00001 0.00001 1.89185 A24 1.88294 0.00001 0.00000 0.00003 0.00003 1.88297 A25 1.85849 0.00000 0.00000 0.00005 0.00005 1.85854 D1 0.99876 0.00000 0.00000 -0.00002 -0.00002 0.99874 D2 3.12866 0.00000 0.00000 -0.00007 -0.00007 3.12859 D3 -1.11257 0.00000 0.00000 -0.00008 -0.00008 -1.11265 D4 3.10636 0.00000 0.00000 0.00003 0.00003 3.10639 D5 -1.04693 0.00000 0.00000 -0.00002 -0.00002 -1.04695 D6 0.99503 0.00000 0.00000 -0.00003 -0.00003 0.99500 D7 -1.08275 0.00000 0.00000 0.00006 0.00006 -1.08269 D8 1.04714 0.00000 0.00000 0.00001 0.00001 1.04715 D9 3.08910 0.00000 0.00000 0.00001 0.00001 3.08911 D10 3.10555 0.00000 0.00000 0.00014 0.00014 3.10569 D11 -1.00002 0.00000 0.00000 0.00029 0.00029 -0.99973 D12 0.98501 0.00000 0.00000 0.00033 0.00033 0.98534 D13 0.96140 0.00000 0.00000 0.00014 0.00014 0.96154 D14 3.13902 0.00000 0.00000 0.00029 0.00029 3.13930 D15 -1.15913 0.00000 0.00000 0.00033 0.00033 -1.15881 D16 -1.04727 0.00000 0.00000 0.00021 0.00021 -1.04706 D17 1.13035 0.00000 0.00000 0.00035 0.00035 1.13070 D18 3.11538 0.00001 0.00000 0.00039 0.00039 3.11577 D19 3.12297 0.00000 0.00000 -0.00006 -0.00006 3.12291 D20 -1.05152 0.00001 0.00000 -0.00002 -0.00002 -1.05154 D21 1.03662 0.00000 0.00000 -0.00006 -0.00006 1.03656 D22 0.94117 -0.00001 0.00000 -0.00024 -0.00024 0.94093 D23 3.04987 0.00000 0.00000 -0.00021 -0.00021 3.04966 D24 -1.14517 -0.00001 0.00000 -0.00024 -0.00024 -1.14541 D25 -1.04429 0.00000 0.00000 -0.00025 -0.00025 -1.04454 D26 1.06441 0.00000 0.00000 -0.00021 -0.00021 1.06420 D27 -3.13064 0.00000 0.00000 -0.00024 -0.00024 -3.13088 D28 -1.13186 0.00000 0.00000 -0.00004 -0.00004 -1.13189 D29 1.06461 0.00000 0.00000 0.00006 0.00006 1.06467 D30 3.11091 0.00000 0.00000 -0.00001 -0.00001 3.11090 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000518 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-1.096830D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5249 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0915 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5259 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0972 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0997 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5221 -DE/DX = 0.0 ! ! R9 R(3,8) 1.435 -DE/DX = 0.0 ! ! R10 R(3,10) 1.0962 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0942 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0964 -DE/DX = 0.0 ! ! R14 R(8,9) 0.9742 -DE/DX = 0.0 ! ! A1 A(2,1,13) 110.3921 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.2604 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.6272 -DE/DX = 0.0 ! ! A4 A(13,1,14) 108.6854 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.8211 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.9455 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8477 -DE/DX = 0.0 ! ! A8 A(1,2,11) 110.33 -DE/DX = 0.0 ! ! A9 A(1,2,12) 110.1002 -DE/DX = 0.0 ! ! A10 A(3,2,11) 108.872 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.1738 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.2794 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.5929 -DE/DX = 0.0 ! ! A14 A(2,3,8) 111.101 -DE/DX = 0.0 ! ! A15 A(2,3,10) 108.914 -DE/DX = 0.0 ! ! A16 A(4,3,8) 110.6638 -DE/DX = 0.0 ! ! A17 A(4,3,10) 109.3776 -DE/DX = 0.0 ! ! A18 A(8,3,10) 103.7998 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.1356 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.2924 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.1978 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.8556 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.3947 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.8846 -DE/DX = 0.0 ! ! A25 A(3,8,9) 106.4837 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 57.225 -DE/DX = 0.0 ! ! D2 D(13,1,2,11) 179.2589 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) -63.7456 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) 177.9816 -DE/DX = 0.0 ! ! D5 D(14,1,2,11) -59.9846 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 57.0109 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -62.037 -DE/DX = 0.0 ! ! D8 D(15,1,2,11) 59.9969 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) 176.9924 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 177.9349 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -57.2967 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 56.4372 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) 55.0842 -DE/DX = 0.0 ! ! D14 D(11,2,3,8) 179.8526 -DE/DX = 0.0 ! ! D15 D(11,2,3,10) -66.4135 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -60.0043 -DE/DX = 0.0 ! ! D17 D(12,2,3,8) 64.7641 -DE/DX = 0.0 ! ! D18 D(12,2,3,10) 178.4981 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 178.9328 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -60.2476 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 59.394 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 53.9252 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 174.7449 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -65.6135 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -59.8336 -DE/DX = 0.0 ! ! D26 D(10,3,4,6) 60.9861 -DE/DX = 0.0 ! ! D27 D(10,3,4,7) -179.3723 -DE/DX = 0.0 ! ! D28 D(2,3,8,9) -64.8506 -DE/DX = 0.0 ! ! D29 D(4,3,8,9) 60.9978 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 3 minutes 8.8 seconds. File lengths (MBytes): RWF= 646 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 7 13:06:11 2019.